./iterations/neb0_image03_iter8_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.17 07:37:28
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 14 2.77 4 2.77 12 2.77 25 2.78 19 2.78
26 2.78
4 0.161 0.913 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78
26 2.78
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.911 0.163 0.001- 5 2.77 8 2.77 9 2.77 13 2.77 4 2.77 7 2.77 29 2.78 32 2.78
24 2.78
7 0.661 0.413 0.001- 5 2.77 6 2.77 14 2.77 3 2.77 1 2.77 13 2.77 18 2.78 29 2.78
25 2.78
8 0.161 0.163 0.001- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 11 2.77 12 2.77 10 2.77 30 2.78 32 2.78
28 2.78
10 0.911 0.663 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.661 0.913 0.001- 1 2.77 15 2.77 2 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78
17 2.78
12 0.161 0.663 0.001- 16 2.77 10 2.77 9 2.77 14 2.77 3 2.77 4 2.77 26 2.78 28 2.78
27 2.78
13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.78 30 2.78
31 2.78
14 0.411 0.413 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 12 2.77 16 2.77 25 2.78 31 2.78
27 2.78
15 0.411 0.163 0.001- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 21 2.78 31 2.78
22 2.78
16 0.161 0.413 0.001- 12 2.77 15 2.77 8 2.77 5 2.77 10 2.77 14 2.77 22 2.78 20 2.78
27 2.78
17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 30 2.77 28 2.77 20 2.77
21 2.77 10 2.78 1 2.78 11 2.78
18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.78 7 2.78 1 2.78
19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 17 2.77 18 2.77 25 2.77
26 2.77 3 2.78 1 2.78 2 2.78
20 0.995 0.496 0.080- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 35 2.77
34 2.77 16 2.78 10 2.78 5 2.78
21 0.495 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 11 2.78 15 2.78 2 2.78
22 0.245 0.247 0.080- 39 2.77 35 2.77 31 2.77 27 2.77 20 2.77 24 2.77 33 2.77 21 2.77
23 2.77 16 2.78 15 2.78 8 2.78
23 0.245 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.77 2 2.78 8 2.78 4 2.78
24 0.995 0.247 0.080- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 35 2.77
32 2.77 5 2.78 8 2.78 6 2.78
25 0.495 0.496 0.080- 41 2.76 42 2.77 26 2.77 31 2.77 27 2.77 19 2.77 43 2.77 29 2.77
18 2.77 14 2.78 3 2.78 7 2.78
26 0.245 0.746 0.080- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77
43 2.78 12 2.78 3 2.78 4 2.78
27 0.245 0.496 0.080- 20 2.77 28 2.77 43 2.77 22 2.77 34 2.77 31 2.77 26 2.77 25 2.77
33 2.78 16 2.78 12 2.78 14 2.78
28 0.995 0.746 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 32 2.77 17 2.77 30 2.77
34 2.78 12 2.78 10 2.78 9 2.78
29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 31 2.77 32 2.77
24 2.77 13 2.78 6 2.78 7 2.78
30 0.745 0.996 0.080- 37 2.76 48 2.76 40 2.76 32 2.77 29 2.77 17 2.77 21 2.77 31 2.77
28 2.77 9 2.78 11 2.78 13 2.78
31 0.495 0.247 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77
33 2.77 15 2.78 14 2.78 13 2.78
32 0.995 0.996 0.080- 46 2.76 48 2.76 26 2.77 30 2.77 28 2.77 23 2.77 47 2.77 29 2.77
24 2.77 9 2.78 4 2.78 6 2.78
33 0.328 0.329 0.158- 35 2.76 34 2.77 43 2.77 22 2.77 31 2.77 37 2.77 42 2.77 27 2.78
39 2.78 49 2.80 50 2.80 51 2.81
34 0.079 0.579 0.158- 33 2.77 35 2.77 43 2.77 47 2.77 27 2.77 20 2.77 40 2.78 36 2.78
28 2.78 55 2.79 53 2.80 51 2.82
35 0.079 0.329 0.158- 33 2.76 34 2.77 22 2.77 36 2.77 39 2.77 24 2.77 20 2.77 44 2.78
46 2.78 51 2.80 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 35 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.579 0.079 0.157- 30 2.76 21 2.76 31 2.77 48 2.77 42 2.77 40 2.77 33 2.77 38 2.78
39 2.78 50 2.79 52 2.81 56 2.81
38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.828 0.829 0.157- 28 2.76 17 2.76 30 2.76 47 2.77 37 2.77 38 2.77 48 2.77 34 2.78
36 2.78 55 2.80 54 2.80 56 2.81
41 0.579 0.579 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 36 2.77 44 2.77 43 2.77 38 2.77
45 2.77 62 2.80 64 2.80 60 2.82
42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 48 2.77 37 2.77 44 2.77 43 2.77
33 2.77 49 2.79 60 2.82 52 2.82
43 0.328 0.579 0.158- 34 2.77 47 2.77 27 2.77 45 2.77 33 2.77 41 2.77 25 2.77 42 2.77
26 2.78 53 2.80 49 2.81 62 2.81
44 0.829 0.329 0.157- 24 2.76 29 2.76 48 2.77 46 2.77 18 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 43 2.77 47 2.77 38 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.81
46 0.078 0.079 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.078 0.829 0.157- 28 2.76 26 2.77 43 2.77 34 2.77 40 2.77 45 2.77 32 2.77 46 2.77
48 2.77 53 2.80 54 2.80 63 2.80
48 0.828 0.079 0.157- 32 2.76 30 2.76 29 2.77 44 2.77 46 2.77 42 2.77 37 2.77 40 2.77
47 2.77 54 2.80 59 2.80 52 2.81
49 0.415 0.410 0.236- 52 2.76 60 2.76 62 2.78 50 2.78 42 2.79 33 2.80 51 2.80 43 2.81
53 2.81
50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 37 2.79 39 2.80
33 2.80
51 0.162 0.410 0.237- 57 2.77 58 2.77 50 2.78 55 2.80 35 2.80 49 2.80 53 2.80 33 2.81
34 2.82
52 0.663 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.77 60 2.77 48 2.81 37 2.81
42 2.82
53 0.162 0.663 0.237- 68 2.64 63 2.76 54 2.77 62 2.78 55 2.79 47 2.80 34 2.80 43 2.80
51 2.80 49 2.81
54 0.911 0.913 0.236- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 40 2.80 47 2.80
48 2.80
55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 34 2.79 53 2.79 51 2.80
40 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.81
37 2.81
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.80
58 0.911 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 58 2.77 57 2.77 54 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.40 64 2.75 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80
43 2.81 45 2.81
63 0.162 0.912 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.662 0.662 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.563 0.345 0.320- 66 2.11
66 0.437 0.561 0.312- 69 0.91 65 2.11 62 2.40
67 0.255 0.492 0.325- 70 1.01 68 1.51
68 0.118 0.628 0.324- 70 1.03 67 1.51 53 2.64
69 0.428 0.514 0.336- 66 0.91
70 0.156 0.526 0.314- 67 1.01 68 1.03
71 0.615 0.385 0.377-
72 0.292 0.529 0.387-
73 0.463 0.451 0.391-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.661417670 0.663150830 0.001442710
0.411429680 0.913130150 0.001429970
0.411440400 0.663137920 0.001451000
0.161428080 0.913156450 0.001428420
0.911425160 0.413117220 0.001445410
0.911426310 0.163136560 0.001432800
0.661440960 0.413133570 0.001430110
0.161409340 0.163131160 0.001435780
0.911416470 0.913159080 0.001448110
0.911410410 0.663147630 0.001441140
0.661415110 0.913133870 0.001440870
0.161424450 0.663138330 0.001444100
0.661451760 0.163117450 0.001434830
0.411447230 0.413130380 0.001450020
0.411439710 0.163127120 0.001447650
0.161427400 0.413129970 0.001441050
0.744785460 0.746416020 0.079662150
0.744780050 0.496442030 0.079653590
0.494771710 0.746452240 0.079685680
0.994875110 0.496461100 0.079709760
0.494754420 0.996434280 0.079666250
0.244762070 0.246530170 0.079697480
0.244804970 0.996441640 0.079639780
0.994838650 0.246541030 0.079702820
0.494695710 0.496477360 0.079682190
0.244766270 0.746393270 0.079688540
0.244704390 0.496460480 0.079736020
0.994865900 0.746294970 0.079697740
0.744755410 0.246458780 0.079654910
0.744781000 0.996433910 0.079664730
0.494649940 0.246505360 0.079691200
0.994827050 0.996327960 0.079683440
0.328174620 0.329409320 0.157687670
0.078766080 0.578997530 0.157773960
0.078796730 0.329428020 0.157620600
0.828383680 0.578904370 0.157182750
0.578605540 0.079306030 0.157190390
0.578464490 0.829012180 0.157240520
0.328402770 0.078982180 0.157197270
0.828377270 0.829258150 0.157136910
0.578501900 0.578793410 0.157289010
0.578576040 0.329159300 0.157152030
0.328221180 0.579292200 0.157642080
0.828552050 0.328892010 0.157208170
0.328311470 0.829141790 0.157221680
0.078120930 0.079227570 0.157108680
0.078459490 0.828849660 0.157426200
0.828391680 0.079359130 0.157248120
0.414637330 0.410415350 0.236427510
0.413160280 0.159975750 0.236325810
0.161830660 0.410433140 0.237122420
0.662541570 0.161269950 0.236844620
0.161500190 0.663436150 0.236662050
0.911062260 0.912668790 0.236377360
0.909831510 0.662676210 0.236089450
0.661877490 0.911631690 0.236506280
0.162291510 0.160397600 0.236358430
0.911170540 0.411515420 0.236433510
0.912254490 0.161540690 0.236604990
0.662835570 0.411405880 0.236930650
0.412402120 0.911213820 0.236541590
0.413311320 0.662054460 0.236788130
0.162439540 0.912176200 0.236444490
0.661979390 0.661649650 0.236629670
0.562934650 0.344621870 0.320269210
0.437123220 0.561403900 0.311719350
0.254924730 0.492452360 0.324782230
0.117605390 0.628172880 0.323722710
0.428042190 0.514494990 0.336059870
0.156390440 0.526451900 0.313607050
0.614547540 0.384504360 0.377044340
0.291943330 0.529016940 0.387071580
0.463152780 0.451478330 0.391131770
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66141767 0.66315083 0.00144271
0.41142968 0.91313015 0.00142997
0.41144040 0.66313792 0.00145100
0.16142808 0.91315645 0.00142842
0.91142516 0.41311722 0.00144541
0.91142631 0.16313656 0.00143280
0.66144096 0.41313357 0.00143011
0.16140934 0.16313116 0.00143578
0.91141647 0.91315908 0.00144811
0.91141041 0.66314763 0.00144114
0.66141511 0.91313387 0.00144087
0.16142445 0.66313833 0.00144410
0.66145176 0.16311745 0.00143483
0.41144723 0.41313038 0.00145002
0.41143971 0.16312712 0.00144765
0.16142740 0.41312997 0.00144105
0.74478546 0.74641602 0.07966215
0.74478005 0.49644203 0.07965359
0.49477171 0.74645224 0.07968568
0.99487511 0.49646110 0.07970976
0.49475442 0.99643428 0.07966625
0.24476207 0.24653017 0.07969748
0.24480497 0.99644164 0.07963978
0.99483865 0.24654103 0.07970282
0.49469571 0.49647736 0.07968219
0.24476627 0.74639327 0.07968854
0.24470439 0.49646048 0.07973602
0.99486590 0.74629497 0.07969774
0.74475541 0.24645878 0.07965491
0.74478100 0.99643391 0.07966473
0.49464994 0.24650536 0.07969120
0.99482705 0.99632796 0.07968344
0.32817462 0.32940932 0.15768767
0.07876608 0.57899753 0.15777396
0.07879673 0.32942802 0.15762060
0.82838368 0.57890437 0.15718275
0.57860554 0.07930603 0.15719039
0.57846449 0.82901218 0.15724052
0.32840277 0.07898218 0.15719727
0.82837727 0.82925815 0.15713691
0.57850190 0.57879341 0.15728901
0.57857604 0.32915930 0.15715203
0.32822118 0.57929220 0.15764208
0.82855205 0.32889201 0.15720817
0.32831147 0.82914179 0.15722168
0.07812093 0.07922757 0.15710868
0.07845949 0.82884966 0.15742620
0.82839168 0.07935913 0.15724812
0.41463733 0.41041535 0.23642751
0.41316028 0.15997575 0.23632581
0.16183066 0.41043314 0.23712242
0.66254157 0.16126995 0.23684462
0.16150019 0.66343615 0.23666205
0.91106226 0.91266879 0.23637736
0.90983151 0.66267621 0.23608945
0.66187749 0.91163169 0.23650628
0.16229151 0.16039760 0.23635843
0.91117054 0.41151542 0.23643351
0.91225449 0.16154069 0.23660499
0.66283557 0.41140588 0.23693065
0.41240212 0.91121382 0.23654159
0.41331132 0.66205446 0.23678813
0.16243954 0.91217620 0.23644449
0.66197939 0.66164965 0.23662967
0.56293465 0.34462187 0.32026921
0.43712322 0.56140390 0.31171935
0.25492473 0.49245236 0.32478223
0.11760539 0.62817288 0.32372271
0.42804219 0.51449499 0.33605987
0.15639044 0.52645190 0.31360705
0.61454754 0.38450436 0.37704434
0.29194333 0.52901694 0.38707158
0.46315278 0.45147833 0.39113177
position of ions in cartesian coordinates (Angst):
11.00921393 6.36726686 0.04191421
9.62336998 8.76745241 0.04154408
8.23766959 6.36714290 0.04215505
6.85177326 8.76770493 0.04149905
12.39497312 3.96656004 0.04199265
11.00923077 1.56636163 0.04162630
9.62351415 3.96671703 0.04154814
2.69383837 1.56630978 0.04171287
15.16683344 8.76773018 0.04207109
13.78084047 6.36723613 0.04186859
12.39495384 8.76748813 0.04186075
5.46577026 6.36714684 0.04195459
8.23768222 1.56617814 0.04168527
6.85184121 3.96668640 0.04212658
5.46587746 1.56627099 0.04205772
4.07989431 3.96668246 0.04186598
12.39508056 7.16674062 2.31437759
11.00930245 4.76660624 2.31412890
9.62340412 7.16708838 2.31506119
13.78218686 4.76678934 2.31576077
11.00897518 9.56730005 2.31449670
4.08027985 2.36706841 2.31540401
8.23785165 9.56737072 2.31372769
12.39636341 2.36717268 2.31555915
8.23683846 4.76694546 2.31495980
6.85129214 7.16652218 2.31514428
5.46511635 4.76678339 2.31652369
15.16702613 7.16557835 2.31541156
9.62325981 2.36638296 2.31416725
13.78099259 9.56729650 2.31445254
6.85062392 2.36683020 2.31522156
16.55264059 9.56627921 2.31499611
5.46450274 3.16283559 4.58120713
4.08291500 5.55926588 4.58371406
2.69977890 3.16301514 4.57925858
12.39333326 5.55837140 4.56653798
6.85457019 0.76145974 4.56675994
11.00896437 7.95979066 4.56821634
4.07880208 0.75835028 4.56695983
13.78108566 7.96215235 4.56520622
9.62230408 5.55730602 4.56962509
8.23929204 3.16043501 4.56564549
6.85023201 5.56209517 4.57988263
11.00926913 3.15786862 4.56727650
8.23626156 7.96103511 4.56766899
1.30531288 0.76070640 4.56438607
5.46455847 7.95823021 4.57361079
9.62421827 0.76196958 4.56843714
6.87215890 3.94061794 6.86878939
5.46748378 1.53601299 6.86583476
4.06941548 3.94078875 6.88897820
8.23952331 1.54843930 6.88090744
5.46826093 6.37000637 6.87560334
15.16018845 8.76302264 6.86733241
13.76072207 6.36270978 6.85896793
12.39175294 8.75306489 6.87107784
2.68846555 1.54006340 6.86678245
12.38327067 3.95118030 6.86896370
11.00956609 1.55103882 6.87394561
9.62939869 3.95012855 6.88340682
9.62352825 8.74905270 6.87210369
8.25240619 6.35674002 6.87926627
6.85755325 8.75829302 6.86928270
11.00711995 6.35285322 6.87466262
8.15159350 3.30889944 9.30459298
7.95845505 5.39034000 9.05619893
5.55620942 4.72829928 9.43570710
4.78612357 6.03142480 9.40492549
7.59773743 4.93994239 9.76334974
4.65224441 5.05474710 9.11104117
8.94490696 3.69183262 10.95404744
6.16932479 5.07937543 11.24536295
7.63767534 4.33488564 11.36332126
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4637 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4228720E+04 (-0.2537965E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14394.257153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010888 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318074
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404901.02508711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78208004
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00166450
eigenvalues EBANDS = 2485.05315916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.71951294 eV
energy without entropy = 4228.72117743 energy(sigma->0) = 4228.72006777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4326529E+04 (-0.3920621E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14394.257153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010888 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318074
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404901.02508711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78208004
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00034863
eigenvalues EBANDS = -1841.47752127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.80985163 eV
energy without entropy = -97.80950300 energy(sigma->0) = -97.80973542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3254364E+03 (-0.3030555E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14394.257153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010888 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318074
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404901.02508711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78208004
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02506124
eigenvalues EBANDS = -2166.93929408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.24621456 eV
energy without entropy = -423.27127580 energy(sigma->0) = -423.25456831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8807230E+01 (-0.8695189E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14394.257153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010888 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318074
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404901.02508711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78208004
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01762572
eigenvalues EBANDS = -2175.73908815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.05344415 eV
energy without entropy = -432.07106987 energy(sigma->0) = -432.05931939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2829610E+00 (-0.2823434E+00)
number of electron 674.0000008 magnetization 69.8926730
augmentation part 187.7737986 magnetization 53.3523466
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14394.257153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98942E+01 rms(broyden)= 0.98938E+01
rms(prec ) = 0.99931E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66318074
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404901.02508711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.78208004
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01754070
eigenvalues EBANDS = -2176.02196411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.33640514 eV
energy without entropy = -432.35394583 energy(sigma->0) = -432.34225203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9651
total energy-change (2. order) : 0.4337923E+01 (-0.1049887E+02)
number of electron 674.0000008 magnetization 68.3810442
augmentation part 201.4251587 magnetization 55.5456384
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 2.112269 electrons x Angstroem
Tr[quadrupol] -14374.887514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.130529 eV
added-field ion interaction 5.033695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93095E+01 rms(broyden)= 0.93079E+01
rms(prec ) = 0.11008E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5990
0.5990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.55545865
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -403896.54057483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.22251443
PAW double counting = 51900.92117094 -50194.00771175
entropy T*S EENTRO = -0.00737360
eigenvalues EBANDS = -3095.53788735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.99848261 eV
energy without entropy = -427.99110901 energy(sigma->0) = -427.99602475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.4176485E+03 (-0.3807296E+02)
number of electron 674.0000008 magnetization 67.1830983
augmentation part 182.6257107 magnetization 48.6489729
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -7.146300 electrons x Angstroem
Tr[quadrupol] -14389.791863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.494070 eV
added-field ion interaction -208.927800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15993E+02 rms(broyden)= 0.15993E+02
rms(prec ) = 0.21880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3973
0.7124 0.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1143.23042214
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404662.24677722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.40479929
PAW double counting = 53836.51995183 -52143.58388521
entropy T*S EENTRO = -0.01057908
eigenvalues EBANDS = -2511.35681720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64696456 eV
energy without entropy = -845.63638548 energy(sigma->0) = -845.64343820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10002
total energy-change (2. order) : 0.3732134E+03 (-0.8172718E+01)
number of electron 674.0000008 magnetization 63.3599391
augmentation part 193.5528044 magnetization 51.1085535
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.189707 electrons x Angstroem
Tr[quadrupol] -14398.817206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041408 eV
added-field ion interaction -31.232372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89321E+01 rms(broyden)= 0.89318E+01
rms(prec ) = 0.10148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5120
1.1305 0.2724 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.37851181
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404753.86349786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.75506032
PAW double counting = 55335.04552802 -53660.95277469
entropy T*S EENTRO = -0.00559208
eigenvalues EBANDS = -2205.18667750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -472.43352109 eV
energy without entropy = -472.42792901 energy(sigma->0) = -472.43165707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) :-0.6287585E+02 (-0.8294267E+01)
number of electron 674.0000008 magnetization 59.3187736
augmentation part 196.8395892 magnetization 45.0642106
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -3.460258 electrons x Angstroem
Tr[quadrupol] -14380.917122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.350288 eV
added-field ion interaction -121.811717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10249E+02 rms(broyden)= 0.10249E+02
rms(prec ) = 0.14267E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
1.9218 0.5666 0.2567 0.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1231.49028699
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404164.82988511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.81974152
PAW double counting = 59210.45010746 -57575.32285532
entropy T*S EENTRO = 0.00593058
eigenvalues EBANDS = -2735.31861795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -535.30937092 eV
energy without entropy = -535.31530151 energy(sigma->0) = -535.31134778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10414
total energy-change (2. order) : 0.1589776E+03 (-0.4516502E+01)
number of electron 674.0000008 magnetization 57.7535188
augmentation part 199.0209523 magnetization 42.9366009
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -3.528190 electrons x Angstroem
Tr[quadrupol] -14421.300653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.364177 eV
added-field ion interaction -145.256785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43879E+01 rms(broyden)= 0.43877E+01
rms(prec ) = 0.58386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
1.8645 0.5533 0.5533 0.2492 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1208.03133031
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -405055.13358920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.69882019
PAW double counting = 62471.84012444 -60853.38172416
entropy T*S EENTRO = 0.02822434
eigenvalues EBANDS = -1653.81086771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.33176090 eV
energy without entropy = -376.35998524 energy(sigma->0) = -376.34116901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) : 0.1066488E+02 (-0.1680220E+01)
number of electron 674.0000008 magnetization 56.6996701
augmentation part 199.7660511 magnetization 39.5064096
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.661307 electrons x Angstroem
Tr[quadrupol] -14420.514997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.207204 eV
added-field ion interaction -117.507305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29268E+01 rms(broyden)= 0.29265E+01
rms(prec ) = 0.31674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6553
1.8417 0.6994 0.6994 0.1047 0.2413 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1235.93778338
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404994.60175813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.21837917
PAW double counting = 62220.45158873 -60598.92883965
entropy T*S EENTRO = 0.00217128
eigenvalues EBANDS = -1731.14212722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.66688156 eV
energy without entropy = -365.66905283 energy(sigma->0) = -365.66760532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) : 0.5885802E+01 (-0.9346603E+00)
number of electron 674.0000008 magnetization 55.4793837
augmentation part 201.2694675 magnetization 39.5674578
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.093496 electrons x Angstroem
Tr[quadrupol] -14412.588918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034982 eV
added-field ion interaction -38.494408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17624E+01 rms(broyden)= 0.17614E+01
rms(prec ) = 0.18974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6381
1.9720 0.6653 0.6653 0.1047 0.2517 0.4037 0.4037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.12290270
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404739.39394283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.39568186
PAW double counting = 62060.01205435 -60440.63286359
entropy T*S EENTRO = -0.00264785
eigenvalues EBANDS = -2054.67818505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.78107952 eV
energy without entropy = -359.77843167 energy(sigma->0) = -359.78019690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.2661174E+01 (-0.3273617E+00)
number of electron 674.0000008 magnetization 54.3822675
augmentation part 201.0379169 magnetization 38.1462834
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.743621 electrons x Angstroem
Tr[quadrupol] -14409.208191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016178 eV
added-field ion interaction -28.396443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13825E+01 rms(broyden)= 0.13823E+01
rms(prec ) = 0.14428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6449
1.9507 0.7405 0.7405 0.5253 0.5253 0.1047 0.2485 0.3234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.23967221
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404693.69922753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09885652
PAW double counting = 62169.72304576 -60551.52231770
entropy T*S EENTRO = -0.01135774
eigenvalues EBANDS = -2108.66684624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.44225383 eV
energy without entropy = -362.43089609 energy(sigma->0) = -362.43846791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3658694E+01 (-0.1719013E+00)
number of electron 674.0000008 magnetization 52.2449211
augmentation part 200.8347565 magnetization 36.0910650
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.471907 electrons x Angstroem
Tr[quadrupol] -14406.561319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006515 eV
added-field ion interaction -16.612583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13916E+01 rms(broyden)= 0.13915E+01
rms(prec ) = 0.15123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6732
1.8819 0.9400 0.9400 0.6556 0.6556 0.1047 0.3534 0.2536 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.03319409
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404645.29859713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.61272031
PAW double counting = 62002.17909847 -60382.65817748
entropy T*S EENTRO = -0.00657125
eigenvalues EBANDS = -2171.35853564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.10094774 eV
energy without entropy = -366.09437649 energy(sigma->0) = -366.09875732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10852
total energy-change (2. order) :-0.6613279E+01 (-0.2295938E+00)
number of electron 674.0000008 magnetization 49.2388761
augmentation part 200.7022320 magnetization 33.4402730
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.109024 electrons x Angstroem
Tr[quadrupol] -14401.029439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction 7.090857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13311E+01 rms(broyden)= 0.13311E+01
rms(prec ) = 0.15476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6967
1.8823 1.0395 1.0395 0.7423 0.7423 0.6229 0.1047 0.3229 0.2515 0.2194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.74280197
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404529.97696105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.99594466
PAW double counting = 61746.72993492 -60125.95649642
entropy T*S EENTRO = 0.00137820
eigenvalues EBANDS = -2313.64675007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.71422689 eV
energy without entropy = -372.71560509 energy(sigma->0) = -372.71468629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11203
total energy-change (2. order) :-0.7793837E+01 (-0.2625319E+00)
number of electron 674.0000008 magnetization 48.5029799
augmentation part 201.3878633 magnetization 34.0274666
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.761287 electrons x Angstroem
Tr[quadrupol] -14394.881163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016955 eV
added-field ion interaction 60.870725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18659E+01 rms(broyden)= 0.18629E+01
rms(prec ) = 0.21173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
1.8654 1.0813 1.0813 0.9430 0.6737 0.6737 0.1047 0.3145 0.2562 0.2242
0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.50606269
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404375.11353651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.61025458
PAW double counting = 61667.71141111 -60048.06932471
entropy T*S EENTRO = -0.00260375
eigenvalues EBANDS = -2523.54624848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.50806418 eV
energy without entropy = -380.50546043 energy(sigma->0) = -380.50719626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10103
total energy-change (2. order) : 0.2047270E+01 (-0.5010040E-01)
number of electron 674.0000008 magnetization 46.1620761
augmentation part 200.5252511 magnetization 31.1800606
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.657969 electrons x Angstroem
Tr[quadrupol] -14395.190688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012665 eV
added-field ion interaction 54.572754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86465E+00 rms(broyden)= 0.86090E+00
rms(prec ) = 0.94629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6543
1.8180 1.1150 1.0251 1.0251 0.7442 0.7442 0.1047 0.3220 0.3220 0.2491
0.2206 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.21238140
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404392.29341330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.64828501
PAW double counting = 61629.29688935 -60009.33529515
entropy T*S EENTRO = -0.00643975
eigenvalues EBANDS = -2499.37912310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.46079463 eV
energy without entropy = -378.45435489 energy(sigma->0) = -378.45864805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11767
total energy-change (2. order) :-0.5925993E+01 (-0.1413236E+00)
number of electron 674.0000008 magnetization 44.9023031
augmentation part 201.1896402 magnetization 31.3162923
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.980789 electrons x Angstroem
Tr[quadrupol] -14390.708323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028142 eV
added-field ion interaction 81.347890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16648E+01 rms(broyden)= 0.16628E+01
rms(prec ) = 0.18246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6443
1.6637 1.6637 1.0155 0.7775 0.7775 0.8274 0.1047 0.3228 0.3147 0.3147
0.2513 0.2121 0.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.97204000
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404294.27482405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.73086185
PAW double counting = 61566.07968976 -59946.81966451
entropy T*S EENTRO = -0.01107530
eigenvalues EBANDS = -2625.45973677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.38678813 eV
energy without entropy = -384.37571283 energy(sigma->0) = -384.38309637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10508
total energy-change (2. order) : 0.4281456E+00 (-0.4283717E-01)
number of electron 674.0000008 magnetization 44.6084319
augmentation part 200.5892578 magnetization 31.2997149
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.924650 electrons x Angstroem
Tr[quadrupol] -14389.716558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025013 eV
added-field ion interaction 73.932837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98605E+00 rms(broyden)= 0.98447E+00
rms(prec ) = 0.10882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6017
1.6540 1.6540 1.0526 0.7754 0.7754 0.8150 0.3265 0.2979 0.2979 0.2523
0.1047 0.2132 0.1306 0.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.56011705
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404288.87006162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.17726024
PAW double counting = 61458.85662265 -59838.73854197
entropy T*S EENTRO = -0.00921793
eigenvalues EBANDS = -2624.33074181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.95864248 eV
energy without entropy = -383.94942456 energy(sigma->0) = -383.95556984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) :-0.7268023E+00 (-0.9706420E-02)
number of electron 674.0000008 magnetization 44.5744339
augmentation part 200.5890163 magnetization 31.5017201
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.932141 electrons x Angstroem
Tr[quadrupol] -14389.337754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025420 eV
added-field ion interaction 68.969467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95757E+00 rms(broyden)= 0.95746E+00
rms(prec ) = 0.10593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5842
1.5893 1.5893 1.1860 0.7684 0.7684 0.7929 0.2168 0.2168 0.3193 0.3088
0.3088 0.2516 0.1047 0.2111 0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.59633951
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404287.14574460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.63599855
PAW double counting = 61434.35050397 -59813.95488205
entropy T*S EENTRO = -0.00768333
eigenvalues EBANDS = -2621.55589772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.68544478 eV
energy without entropy = -384.67776145 energy(sigma->0) = -384.68288367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11177
total energy-change (2. order) :-0.8451146E-01 (-0.2427113E-02)
number of electron 674.0000008 magnetization 44.4739229
augmentation part 200.5854959 magnetization 31.4627483
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.934622 electrons x Angstroem
Tr[quadrupol] -14389.155235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025555 eV
added-field ion interaction 66.364414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95369E+00 rms(broyden)= 0.95367E+00
rms(prec ) = 0.10531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5869
1.6714 1.6714 0.9265 0.9265 0.7614 0.7614 0.4013 0.4013 0.2389 0.1047
0.3262 0.3262 0.2827 0.2508 0.2098 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.99115139
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404287.78520553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.56045458
PAW double counting = 61433.50530022 -59813.08442520
entropy T*S EENTRO = -0.00736343
eigenvalues EBANDS = -2618.34578917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.76995624 eV
energy without entropy = -384.76259281 energy(sigma->0) = -384.76750177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) :-0.3417968E+00 (-0.1800467E-02)
number of electron 674.0000008 magnetization 44.0509587
augmentation part 200.6649483 magnetization 31.0670907
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.954401 electrons x Angstroem
Tr[quadrupol] -14388.852391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026648 eV
added-field ion interaction 64.921293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10497E+01 rms(broyden)= 0.10495E+01
rms(prec ) = 0.11554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5925
1.6767 1.6767 0.9323 0.9323 0.7076 0.7076 0.6314 0.6314 0.3565 0.3372
0.3372 0.1047 0.2823 0.2512 0.2106 0.1657 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.54693709
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404286.10672145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.38364597
PAW double counting = 61419.38891777 -59798.78865864
entropy T*S EENTRO = -0.00907682
eigenvalues EBANDS = -2618.92271781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.11175301 eV
energy without entropy = -385.10267618 energy(sigma->0) = -385.10872740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12027
total energy-change (2. order) :-0.4350215E+00 (-0.6558931E-02)
number of electron 674.0000008 magnetization 42.4285006
augmentation part 200.7257585 magnetization 29.4427721
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.953862 electrons x Angstroem
Tr[quadrupol] -14389.080201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026618 eV
added-field ion interaction 64.884619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11069E+01 rms(broyden)= 0.11065E+01
rms(prec ) = 0.12131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6169
1.7051 1.7051 0.8948 0.8948 0.9280 0.9280 0.6986 0.6986 0.3819 0.3733
0.3733 0.1047 0.3261 0.2718 0.2411 0.2411 0.2078 0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.51029295
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404291.83323884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.19592738
PAW double counting = 61396.87119293 -59775.77334083
entropy T*S EENTRO = -0.01368465
eigenvalues EBANDS = -2613.89984434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54677450 eV
energy without entropy = -385.53308985 energy(sigma->0) = -385.54221295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15099
total energy-change (2. order) :-0.1894586E+01 (-0.3828596E-01)
number of electron 674.0000008 magnetization 38.3036111
augmentation part 200.6432721 magnetization 25.6459310
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.903798 electrons x Angstroem
Tr[quadrupol] -14389.619151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023897 eV
added-field ion interaction 61.479141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91740E+00 rms(broyden)= 0.91681E+00
rms(prec ) = 0.99403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
2.0816 2.0816 1.2168 1.2168 0.8324 0.8324 0.3881 0.6738 0.6738 0.5009
0.5009 0.1047 0.3467 0.3467 0.2747 0.2501 0.2128 0.2020 0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.10753639
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404305.36725926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.77882661
PAW double counting = 61330.02045995 -59708.04238404
entropy T*S EENTRO = -0.01415052
eigenvalues EBANDS = -2598.32031048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.44136045 eV
energy without entropy = -387.42720993 energy(sigma->0) = -387.43664361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16599
total energy-change (2. order) :-0.5163855E+01 (-0.1694839E+00)
number of electron 674.0000008 magnetization 36.1129914
augmentation part 200.6637445 magnetization 24.6528828
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.920202 electrons x Angstroem
Tr[quadrupol] -14389.454140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024773 eV
added-field ion interaction 57.103890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96447E+00 rms(broyden)= 0.96384E+00
rms(prec ) = 0.10619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
2.5208 2.5208 1.2756 1.2756 0.3899 0.7344 0.7344 0.6765 0.6765 0.5547
0.5547 0.5043 0.1047 0.3408 0.3104 0.2733 0.2493 0.2106 0.1996 0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.73140926
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404313.58901317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.39011707
PAW double counting = 61200.27725844 -59576.75194196
entropy T*S EENTRO = -0.01370304
eigenvalues EBANDS = -2589.04526257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.60521508 eV
energy without entropy = -392.59151204 energy(sigma->0) = -392.60064740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15434
total energy-change (2. order) :-0.2887245E+01 (-0.7132853E-01)
number of electron 674.0000008 magnetization 34.7542246
augmentation part 200.5339363 magnetization 23.7730335
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.975940 electrons x Angstroem
Tr[quadrupol] -14388.574543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027865 eV
added-field ion interaction 54.739031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10037E+01 rms(broyden)= 0.10036E+01
rms(prec ) = 0.11029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7317
3.1591 2.2869 1.3116 1.3116 0.8715 0.8715 0.3904 0.6737 0.6737 0.5888
0.5415 0.5415 0.1047 0.3596 0.3283 0.2911 0.2493 0.2697 0.2113 0.2005
0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.36345888
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404306.02867875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.55725148
PAW double counting = 61169.15045669 -59545.41164559
entropy T*S EENTRO = -0.01097149
eigenvalues EBANDS = -2595.50825196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.49245983 eV
energy without entropy = -395.48148834 energy(sigma->0) = -395.48880267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14944
total energy-change (2. order) :-0.1458566E+01 (-0.3706759E-01)
number of electron 674.0000008 magnetization 32.4845491
augmentation part 200.4679349 magnetization 21.9069928
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.933882 electrons x Angstroem
Tr[quadrupol] -14388.947813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025515 eV
added-field ion interaction 52.380065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92292E+00 rms(broyden)= 0.92287E+00
rms(prec ) = 0.10151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7553
3.6953 2.1905 1.4055 1.4055 1.0037 1.0037 0.3905 0.6976 0.6976 0.5258
0.5258 0.5656 0.4578 0.1047 0.3313 0.3313 0.2727 0.2495 0.1304 0.1995
0.2225 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.00684234
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404311.83123590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.22014412
PAW double counting = 61192.65502047 -59569.34844165
entropy T*S EENTRO = -0.01064249
eigenvalues EBANDS = -2587.03863352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.95102574 eV
energy without entropy = -396.94038325 energy(sigma->0) = -396.94747824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15610
total energy-change (2. order) :-0.2301251E+01 (-0.7042352E-01)
number of electron 674.0000008 magnetization 30.3480953
augmentation part 200.3463440 magnetization 20.4677248
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.809979 electrons x Angstroem
Tr[quadrupol] -14389.831914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019194 eV
added-field ion interaction 38.180462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71916E+00 rms(broyden)= 0.71888E+00
rms(prec ) = 0.78516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7642
4.1024 2.1508 1.4594 1.4594 1.0673 1.0673 0.7162 0.7162 0.3905 0.5273
0.5273 0.5369 0.5369 0.1047 0.3394 0.3394 0.2749 0.2749 0.2490 0.1304
0.2105 0.1984 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.81356095
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404330.49331523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.86831045
PAW double counting = 61216.21848975 -59593.39747094
entropy T*S EENTRO = -0.01486754
eigenvalues EBANDS = -2553.64290559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.25227724 eV
energy without entropy = -399.23740970 energy(sigma->0) = -399.24732139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14692
total energy-change (2. order) :-0.1884969E+01 (-0.3502873E-01)
number of electron 674.0000008 magnetization 30.3477611
augmentation part 200.1195588 magnetization 21.5416912
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.707799 electrons x Angstroem
Tr[quadrupol] -14390.485398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014656 eV
added-field ion interaction 31.252133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56966E+00 rms(broyden)= 0.56785E+00
rms(prec ) = 0.58184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
4.0960 2.1502 1.4520 1.4520 1.0677 1.0677 0.3905 0.7160 0.7160 0.5272
0.5272 0.5352 0.5352 0.1047 0.3382 0.3382 0.2739 0.2739 0.2489 0.1304
0.2105 0.1985 0.1960 0.0256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.88976869
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404339.28795013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.02932720
PAW double counting = 61214.60598750 -59592.00827705
entropy T*S EENTRO = -0.02352659
eigenvalues EBANDS = -2537.73849700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.13724649 eV
energy without entropy = -401.11371990 energy(sigma->0) = -401.12940429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.3306790E+00 (-0.1663870E-02)
number of electron 674.0000008 magnetization 30.2014062
augmentation part 200.1184957 magnetization 21.3908106
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.707805 electrons x Angstroem
Tr[quadrupol] -14390.501693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014657 eV
added-field ion interaction 31.252420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56737E+00 rms(broyden)= 0.56729E+00
rms(prec ) = 0.58111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
4.0866 2.1495 1.4513 1.4513 1.0665 1.0665 0.7150 0.7150 0.3905 0.5271
0.5271 0.5365 0.5365 0.3380 0.3380 0.1047 0.2737 0.2737 0.2490 0.1304
0.2105 0.1990 0.1939 0.0156 0.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.89005571
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404339.28660533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68781271
PAW double counting = 61214.61123506 -59592.02036072
entropy T*S EENTRO = -0.02335386
eigenvalues EBANDS = -2537.72262993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.46792546 eV
energy without entropy = -401.44457160 energy(sigma->0) = -401.46014084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10494
total energy-change (2. order) :-0.1745280E+00 (-0.4216773E-03)
number of electron 674.0000008 magnetization 29.7830645
augmentation part 200.0939665 magnetization 21.0676677
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.695525 electrons x Angstroem
Tr[quadrupol] -14390.614548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014153 eV
added-field ion interaction 30.710188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57479E+00 rms(broyden)= 0.57476E+00
rms(prec ) = 0.58648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
4.3422 2.1422 1.4781 1.4781 1.0504 1.0504 0.6988 0.6988 0.3906 0.5523
0.5523 0.5252 0.5252 0.3501 0.3501 0.1047 0.2925 0.2794 0.2495 0.2491
0.2110 0.2000 0.1304 0.1907 0.1907 0.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.34832840
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404341.42248491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51923054
PAW double counting = 61213.25883089 -59590.63844021
entropy T*S EENTRO = -0.02365938
eigenvalues EBANDS = -2535.08017965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.64245342 eV
energy without entropy = -401.61879404 energy(sigma->0) = -401.63456696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15268
total energy-change (2. order) :-0.1399588E+00 (-0.9736163E-02)
number of electron 674.0000008 magnetization 28.3882952
augmentation part 200.1917735 magnetization 19.6646181
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.702796 electrons x Angstroem
Tr[quadrupol] -14390.336247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014450 eV
added-field ion interaction 31.031261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58143E+00 rms(broyden)= 0.58129E+00
rms(prec ) = 0.60025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
4.5675 2.1893 1.4934 1.4934 1.0546 1.0546 0.7048 0.7048 0.3908 0.5636
0.5636 0.5087 0.5087 0.3917 0.3917 0.2677 0.2677 0.3244 0.3244 0.1047
0.2721 0.2493 0.2368 0.2109 0.2000 0.1304 0.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.66910377
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404332.90447195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.42076117
PAW double counting = 61214.25522707 -59591.77168530
entropy T*S EENTRO = -0.02472563
eigenvalues EBANDS = -2543.82254224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.78241222 eV
energy without entropy = -401.75768659 energy(sigma->0) = -401.77417034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16864
total energy-change (2. order) : 0.1124985E+00 (-0.2983015E-01)
number of electron 674.0000008 magnetization 27.0099634
augmentation part 200.3377487 magnetization 18.4059890
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.657472 electrons x Angstroem
Tr[quadrupol] -14390.727856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012646 eV
added-field ion interaction 29.029991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73124E+00 rms(broyden)= 0.73030E+00
rms(prec ) = 0.78030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
4.7053 2.2424 1.5715 1.5715 1.0687 1.0687 0.3908 0.6841 0.6841 0.6789
0.6789 0.4660 0.4660 0.5041 0.5041 0.2579 0.2579 0.1047 0.3260 0.3260
0.1304 0.2712 0.2497 0.2001 0.2111 0.2369 0.2369 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.66963713
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404337.19814473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.94434027
PAW double counting = 61196.25197545 -59573.39515818
entropy T*S EENTRO = -0.02485078
eigenvalues EBANDS = -2538.31363376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.66991372 eV
energy without entropy = -401.64506294 energy(sigma->0) = -401.66163013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16732
total energy-change (2. order) : 0.6965020E+00 (-0.2802974E-01)
number of electron 674.0000008 magnetization 25.7939110
augmentation part 200.3944504 magnetization 17.5294058
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.612202 electrons x Angstroem
Tr[quadrupol] -14391.209955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010965 eV
added-field ion interaction 27.031161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83883E+00 rms(broyden)= 0.83861E+00
rms(prec ) = 0.89849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7338
4.8329 2.2821 1.6722 1.6722 1.1285 1.1285 0.7817 0.7817 0.3908 0.6829
0.6829 0.5158 0.5158 0.4888 0.4888 0.2485 0.2485 0.3936 0.1047 0.3352
0.3086 0.1304 0.2715 0.2483 0.2472 0.2112 0.2013 0.1989 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.67248907
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404342.91359962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06648764
PAW double counting = 61188.94106916 -59565.82879036
entropy T*S EENTRO = -0.02539684
eigenvalues EBANDS = -2531.28159167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.97341173 eV
energy without entropy = -400.94801489 energy(sigma->0) = -400.96494611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16373
total energy-change (2. order) : 0.3293626E+00 (-0.2065739E-01)
number of electron 674.0000008 magnetization 23.9836700
augmentation part 200.4792130 magnetization 16.0229590
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.576857 electrons x Angstroem
Tr[quadrupol] -14391.685650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009735 eV
added-field ion interaction 25.470526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98443E+00 rms(broyden)= 0.98426E+00
rms(prec ) = 0.10542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7665
5.2707 2.3435 1.6946 1.6946 1.3478 1.3478 0.8522 0.8522 0.3908 0.7291
0.7291 0.5713 0.5713 0.5240 0.4680 0.4680 0.2480 0.2480 0.1047 0.3294
0.3294 0.3055 0.2750 0.1304 0.2492 0.2382 0.2110 0.2000 0.1831 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.11308363
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404348.32793878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.78318087
PAW double counting = 61190.51292626 -59567.33750780
entropy T*S EENTRO = -0.02693759
eigenvalues EBANDS = -2524.75677660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.64404910 eV
energy without entropy = -400.61711151 energy(sigma->0) = -400.63506990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16969
total energy-change (2. order) :-0.1119393E+01 (-0.3883489E-01)
number of electron 674.0000008 magnetization 23.3567686
augmentation part 200.5553768 magnetization 16.0081911
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.508749 electrons x Angstroem
Tr[quadrupol] -14392.169622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007572 eV
added-field ion interaction 19.427453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12020E+01 rms(broyden)= 0.12018E+01
rms(prec ) = 0.12796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7742
5.4685 2.3794 1.7993 1.7993 1.3916 1.3916 0.8876 0.8876 0.7563 0.7563
0.3908 0.5817 0.5817 0.5197 0.4512 0.4512 0.2485 0.2485 0.3845 0.1047
0.3443 0.3139 0.1304 0.2898 0.2709 0.2493 0.2415 0.2110 0.2001 0.1832
0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.07217313
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404360.90798865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.24914260
PAW double counting = 61170.55156400 -59547.14412773
entropy T*S EENTRO = -0.02936653
eigenvalues EBANDS = -2506.95076030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.76344257 eV
energy without entropy = -401.73407605 energy(sigma->0) = -401.75365373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15575
total energy-change (2. order) :-0.7728722E+00 (-0.1231602E-01)
number of electron 674.0000008 magnetization 23.2796441
augmentation part 200.5529412 magnetization 16.2313886
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.486431 electrons x Angstroem
Tr[quadrupol] -14392.770604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006922 eV
added-field ion interaction 20.026515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13117E+01 rms(broyden)= 0.13116E+01
rms(prec ) = 0.13939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
5.4744 2.3947 1.8506 1.8506 1.4396 1.4396 0.9147 0.9147 0.7692 0.7692
0.3908 0.5893 0.5893 0.5159 0.4650 0.4650 0.2487 0.2487 0.3781 0.3781
0.1047 0.3133 0.3133 0.1304 0.2648 0.2648 0.2491 0.2323 0.2109 0.2000
0.1818 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.67188508
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404371.05560653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.80350261
PAW double counting = 61159.73398582 -59536.17585041
entropy T*S EENTRO = -0.02862542
eigenvalues EBANDS = -2497.88152677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.53631473 eV
energy without entropy = -402.50768930 energy(sigma->0) = -402.52677292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11769
total energy-change (2. order) :-0.1771475E+00 (-0.1233690E-02)
number of electron 674.0000008 magnetization 23.2833699
augmentation part 200.5469374 magnetization 16.3086735
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.481503 electrons x Angstroem
Tr[quadrupol] -14392.937566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006783 eV
added-field ion interaction 19.823640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13405E+01 rms(broyden)= 0.13405E+01
rms(prec ) = 0.14239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
5.4689 2.3957 1.8491 1.8491 1.4452 1.4452 0.9150 0.9150 0.7690 0.7690
0.3908 0.5886 0.5886 0.5164 0.4640 0.4640 0.2487 0.2487 0.3757 0.3757
0.1047 0.3137 0.3137 0.2664 0.2664 0.2492 0.1304 0.2322 0.2109 0.2000
0.1817 0.0342 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.46915027
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404374.86499877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.68924617
PAW double counting = 61160.47091741 -59536.91640298
entropy T*S EENTRO = -0.02862776
eigenvalues EBANDS = -2493.92866747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.71346223 eV
energy without entropy = -402.68483447 energy(sigma->0) = -402.70391964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) : 0.1454084E-01 (-0.8674005E-04)
number of electron 674.0000008 magnetization 23.2901176
augmentation part 200.5471018 magnetization 16.3106998
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.481670 electrons x Angstroem
Tr[quadrupol] -14392.930748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006787 eV
added-field ion interaction 19.830515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13391E+01 rms(broyden)= 0.13391E+01
rms(prec ) = 0.14225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7277
5.4695 2.3961 1.8496 1.8496 1.4443 1.4443 0.9152 0.9152 0.7692 0.7692
0.3908 0.5889 0.5889 0.5163 0.4645 0.4645 0.2487 0.2487 0.3762 0.3762
0.3138 0.3138 0.1047 0.2666 0.2666 0.2492 0.2323 0.2109 0.2000 0.1304
0.1817 0.0364 0.0637 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.47602055
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404374.70964084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.70195462
PAW double counting = 61160.41710289 -59536.86220943
entropy T*S EENTRO = -0.02861550
eigenvalues EBANDS = -2494.08945458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69892139 eV
energy without entropy = -402.67030589 energy(sigma->0) = -402.68938289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) : 0.1130768E-01 (-0.2158290E-04)
number of electron 674.0000008 magnetization 23.0159293
augmentation part 200.5478729 magnetization 16.0290524
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.481821 electrons x Angstroem
Tr[quadrupol] -14392.920249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006792 eV
added-field ion interaction 19.836719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13370E+01 rms(broyden)= 0.13370E+01
rms(prec ) = 0.14204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8079
6.1786 2.4285 1.8987 1.8987 1.5674 1.4187 1.4187 0.9995 0.9995 0.8288
0.8288 0.3908 0.6379 0.6379 0.5423 0.5423 0.5275 0.4626 0.4626 0.2486
0.2486 0.1047 0.3336 0.3336 0.1304 0.2955 0.2759 0.2490 0.2455 0.2455
0.2000 0.2110 0.2134 0.1826 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.48222019
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404374.39256116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.70934958
PAW double counting = 61160.17914286 -59536.62317305
entropy T*S EENTRO = -0.02860154
eigenvalues EBANDS = -2494.40991149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.68761371 eV
energy without entropy = -402.65901217 energy(sigma->0) = -402.67807986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) : 0.1304961E+00 (-0.1667479E-01)
number of electron 674.0000008 magnetization 22.6104473
augmentation part 200.5797484 magnetization 15.5535537
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.442279 electrons x Angstroem
Tr[quadrupol] -14392.947615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005723 eV
added-field ion interaction 18.208767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13374E+01 rms(broyden)= 0.13374E+01
rms(prec ) = 0.14151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8482
7.3008 2.4675 2.3716 1.7674 1.7674 1.4712 1.4712 1.0537 1.0537 0.8360
0.8360 0.3908 0.6447 0.6447 0.5484 0.5484 0.5016 0.4522 0.4522 0.2486
0.2486 0.1047 0.3557 0.3557 0.3041 0.3041 0.1304 0.2655 0.2655 0.2495
0.2358 0.2110 0.2000 0.2065 0.1827 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.85533714
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404368.94209137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57211634
PAW double counting = 61163.17028888 -59539.75157532
entropy T*S EENTRO = -0.02872321
eigenvalues EBANDS = -2497.82839100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.55711765 eV
energy without entropy = -402.52839444 energy(sigma->0) = -402.54754324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.7948117E+00 (-0.3495545E-01)
number of electron 674.0000008 magnetization 22.2737228
augmentation part 200.7167350 magnetization 15.6675075
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.398957 electrons x Angstroem
Tr[quadrupol] -14392.857134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004657 eV
added-field ion interaction 16.425181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14405E+01 rms(broyden)= 0.14390E+01
rms(prec ) = 0.15420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8597
8.1050 2.9609 2.1854 1.5812 1.5812 1.6175 1.6175 1.0498 1.0498 0.8293
0.8293 0.3908 0.6170 0.6170 0.5543 0.5543 0.5467 0.4505 0.4505 0.2486
0.2486 0.3742 0.3742 0.1047 0.3085 0.3085 0.1304 0.2736 0.2736 0.2492
0.2246 0.2246 0.2109 0.2004 0.1978 0.1827 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.07281746
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404360.99080823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.85271717
PAW double counting = 61161.68307816 -59538.30626374
entropy T*S EENTRO = -0.02866917
eigenvalues EBANDS = -2503.44109850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.76230595 eV
energy without entropy = -401.73363678 energy(sigma->0) = -401.75274956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17803
total energy-change (2. order) :-0.5542385E-02 (-0.8573346E-02)
number of electron 674.0000008 magnetization 22.0399350
augmentation part 200.5614418 magnetization 16.4138451
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.369804 electrons x Angstroem
Tr[quadrupol] -14392.965239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004001 eV
added-field ion interaction 15.224948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12666E+01 rms(broyden)= 0.12647E+01
rms(prec ) = 0.13269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8438
8.3349 2.6889 2.2126 1.6463 1.6463 1.5317 1.5317 1.0705 1.0705 0.8259
0.8259 0.3908 0.6300 0.6300 0.5707 0.5707 0.5401 0.4694 0.4694 0.2486
0.2486 0.4212 0.1533 0.3485 0.1047 0.3055 0.3055 0.2787 0.2787 0.1304
0.2492 0.2270 0.2270 0.2109 0.1998 0.2019 0.1827 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.87323994
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404362.31489128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.73388694
PAW double counting = 61166.23963215 -59542.85462007
entropy T*S EENTRO = -0.02819085
eigenvalues EBANDS = -2500.81282605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.76784834 eV
energy without entropy = -401.73965749 energy(sigma->0) = -401.75845139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17489
total energy-change (2. order) :-0.3249952E+00 (-0.6469576E-02)
number of electron 674.0000008 magnetization 21.6563240
augmentation part 200.5946150 magnetization 16.0439605
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.351217 electrons x Angstroem
Tr[quadrupol] -14392.938408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003609 eV
added-field ion interaction 12.363913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13516E+01 rms(broyden)= 0.13515E+01
rms(prec ) = 0.14150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8325
8.5909 2.3402 2.2336 1.6111 1.6111 1.5301 1.5301 1.0752 1.0752 0.8188
0.8188 0.6396 0.6396 0.3908 0.4396 0.5854 0.5854 0.5488 0.4782 0.4782
0.2486 0.2486 0.4036 0.3607 0.1047 0.3088 0.3088 0.2826 0.2826 0.1304
0.2490 0.2329 0.2329 0.2109 0.1998 0.2011 0.1825 0.0874 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.01259668
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404363.20689657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36922194
PAW double counting = 61168.35968798 -59545.13038311
entropy T*S EENTRO = -0.02734271
eigenvalues EBANDS = -2496.86564870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.09284359 eV
energy without entropy = -402.06550088 energy(sigma->0) = -402.08372935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17588
total energy-change (2. order) :-0.3737914E+00 (-0.6002806E-02)
number of electron 674.0000008 magnetization 21.4845435
augmentation part 200.4605607 magnetization 15.1408315
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.312828 electrons x Angstroem
Tr[quadrupol] -14393.407782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002863 eV
added-field ion interaction 10.079138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12584E+01 rms(broyden)= 0.12564E+01
rms(prec ) = 0.12984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8209
8.7386 2.2053 2.2836 1.6070 1.6070 1.5128 1.5128 1.0778 1.0778 0.8034
0.8034 0.5880 0.3908 0.6530 0.6530 0.5895 0.5895 0.5275 0.4778 0.4778
0.2486 0.2486 0.4050 0.3742 0.3141 0.3141 0.1047 0.2902 0.2792 0.1304
0.2491 0.2321 0.2321 0.2109 0.2000 0.2045 0.1827 0.1751 0.1751 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.72856723
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404372.57686739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.90078008
PAW double counting = 61170.57083189 -59547.38946222
entropy T*S EENTRO = -0.03156624
eigenvalues EBANDS = -2485.06483924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.46663499 eV
energy without entropy = -402.43506875 energy(sigma->0) = -402.45611291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15865
total energy-change (2. order) :-0.6060281E-01 (-0.1503870E-02)
number of electron 674.0000008 magnetization 20.9802522
augmentation part 200.4988089 magnetization 14.7536040
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.293112 electrons x Angstroem
Tr[quadrupol] -14393.461166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002513 eV
added-field ion interaction 7.694836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13066E+01 rms(broyden)= 0.13066E+01
rms(prec ) = 0.13561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8187
8.9204 2.2873 1.3475 1.3475 1.6152 1.6152 1.4952 1.4952 1.0598 1.0598
0.8114 0.8114 0.3908 0.6306 0.6306 0.6043 0.6043 0.5037 0.5037 0.5283
0.4429 0.4429 0.2486 0.2486 0.4038 0.1047 0.3533 0.3090 0.3090 0.1304
0.2709 0.2709 0.2490 0.2322 0.2322 0.2109 0.1998 0.2017 0.1825 0.1753
0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.34461504
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404373.34787652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87341738
PAW double counting = 61163.50415811 -59540.28000713
entropy T*S EENTRO = -0.03164515
eigenvalues EBANDS = -2481.98582043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.52723780 eV
energy without entropy = -402.49559265 energy(sigma->0) = -402.51668942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17500
total energy-change (2. order) :-0.4229373E+00 (-0.2698275E-02)
number of electron 674.0000008 magnetization 20.3222957
augmentation part 200.5773009 magnetization 14.0888361
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.268174 electrons x Angstroem
Tr[quadrupol] -14393.790986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002104 eV
added-field ion interaction 6.240007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14574E+01 rms(broyden)= 0.14572E+01
rms(prec ) = 0.15192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8323
9.2528 2.2764 1.4641 1.4641 1.6866 1.6866 1.4548 1.4548 1.0653 1.0653
0.7645 0.7645 0.8265 0.8265 0.3908 0.6215 0.6215 0.5436 0.5436 0.5209
0.4711 0.4711 0.2486 0.2486 0.4236 0.3503 0.1047 0.3116 0.3116 0.3032
0.1304 0.2754 0.2493 0.2336 0.2319 0.2319 0.2110 0.2008 0.1991 0.1828
0.1828 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.89019518
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404381.12276736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.56979146
PAW double counting = 61156.93858351 -59533.76474454
entropy T*S EENTRO = -0.02602424
eigenvalues EBANDS = -2472.83112997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.95017507 eV
energy without entropy = -402.92415082 energy(sigma->0) = -402.94150032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17374
total energy-change (2. order) :-0.3899673E+00 (-0.2535087E-02)
number of electron 674.0000008 magnetization 19.8477570
augmentation part 200.5827440 magnetization 14.0032835
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.241469 electrons x Angstroem
Tr[quadrupol] -14394.357793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001706 eV
added-field ion interaction 6.339086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15489E+01 rms(broyden)= 0.15489E+01
rms(prec ) = 0.16108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
9.5536 2.3035 1.5089 1.5089 1.6316 1.6316 1.5260 1.5260 1.0788 1.0788
0.8605 0.8605 0.8297 0.8297 0.3908 0.6371 0.6371 0.5658 0.5658 0.4819
0.4819 0.4990 0.2486 0.2486 0.4460 0.3508 0.1047 0.3047 0.3047 0.2975
0.2975 0.1304 0.2698 0.2698 0.2490 0.2332 0.2332 0.0874 0.2110 0.1997
0.2012 0.1824 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.98967317
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404390.66908289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.22314910
PAW double counting = 61153.13927575 -59530.07979674
entropy T*S EENTRO = -0.02474854
eigenvalues EBANDS = -2463.31453309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.34014235 eV
energy without entropy = -403.31539380 energy(sigma->0) = -403.33189283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16404
total energy-change (2. order) :-0.3137111E+00 (-0.1319116E-02)
number of electron 674.0000008 magnetization 19.3917107
augmentation part 200.5781993 magnetization 13.7953044
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.220381 electrons x Angstroem
Tr[quadrupol] -14394.715877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001421 eV
added-field ion interaction 6.443009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15897E+01 rms(broyden)= 0.15897E+01
rms(prec ) = 0.16497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8462
9.7799 2.3077 1.5425 1.5425 1.6185 1.6185 1.5626 1.5626 1.0922 1.0922
0.9890 0.9890 0.8145 0.8145 0.3908 0.6741 0.6741 0.5887 0.5887 0.5027
0.4745 0.4745 0.2486 0.2486 0.4442 0.4142 0.4142 0.3452 0.1047 0.3108
0.3108 0.1304 0.2763 0.2763 0.2493 0.2381 0.2319 0.2319 0.0874 0.2110
0.1995 0.2011 0.1819 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.09388093
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404398.41770449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98812672
PAW double counting = 61145.48783670 -59522.41387444
entropy T*S EENTRO = -0.02274014
eigenvalues EBANDS = -2455.76529967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.65385349 eV
energy without entropy = -403.63111336 energy(sigma->0) = -403.64627345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17138
total energy-change (2. order) :-0.3625957E+00 (-0.2466845E-02)
number of electron 674.0000008 magnetization 19.4827497
augmentation part 200.5805464 magnetization 14.1500698
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.200353 electrons x Angstroem
Tr[quadrupol] -14395.050879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001174 eV
added-field ion interaction 5.857491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16415E+01 rms(broyden)= 0.16415E+01
rms(prec ) = 0.17019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7770
7.9649 1.8910 1.8910 1.9686 1.1159 1.1159 1.3091 1.3091 0.9668 0.9668
0.3096 0.7321 0.7321 0.7296 0.6589 0.6589 0.5068 0.5068 0.2144 0.2144
0.4740 0.4740 0.4225 0.0969 0.3543 0.3306 0.3306 0.1336 0.1336 0.3021
0.2704 0.2682 0.2451 0.2451 0.2381 0.1831 0.2112 0.2037 0.2037 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.50860946
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404407.45354059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79351295
PAW double counting = 61136.41585504 -59513.28811325
entropy T*S EENTRO = -0.01970672
eigenvalues EBANDS = -2446.36898699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.01644920 eV
energy without entropy = -403.99674248 energy(sigma->0) = -404.00988029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17914
total energy-change (2. order) :-0.6599888E+00 (-0.1278214E-01)
number of electron 674.0000008 magnetization 19.4656101
augmentation part 200.6610128 magnetization 14.4691019
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.203757 electrons x Angstroem
Tr[quadrupol] -14395.449466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001215 eV
added-field ion interaction 5.957006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18329E+01 rms(broyden)= 0.18329E+01
rms(prec ) = 0.18955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7657
7.9605 1.9682 1.7067 1.7067 1.1033 1.3200 1.3200 0.9450 0.9450 0.9512
0.9512 0.7010 0.7010 0.6719 0.6719 0.7230 0.6337 0.6337 0.0541 0.4912
0.4912 0.4308 0.1002 0.1002 0.3925 0.1531 0.1531 0.1273 0.3386 0.3386
0.3078 0.2666 0.2666 0.2712 0.2476 0.2476 0.1833 0.1971 0.2048 0.2048
0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.60808376
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404416.87436763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33465675
PAW double counting = 61167.58743144 -59545.16053611
entropy T*S EENTRO = -0.01308469
eigenvalues EBANDS = -2436.55454245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.67643803 eV
energy without entropy = -404.66335335 energy(sigma->0) = -404.67207647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13299
total energy-change (2. order) :-0.5500114E-01 (-0.1650865E-03)
number of electron 674.0000008 magnetization 19.1223736
augmentation part 200.6617664 magnetization 14.1358567
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.203170 electrons x Angstroem
Tr[quadrupol] -14395.468928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001208 eV
added-field ion interaction 5.939838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18381E+01 rms(broyden)= 0.18381E+01
rms(prec ) = 0.19007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7941
8.0585 2.4555 2.4555 1.8037 1.2648 1.2648 0.6897 0.7836 0.7836 0.9699
0.9699 0.9245 0.9245 0.7646 0.7646 0.7040 0.6280 0.6280 0.2107 0.2107
0.4896 0.4896 0.4594 0.3252 0.3252 0.0966 0.3695 0.1411 0.1411 0.3345
0.3345 0.3105 0.2754 0.2663 0.2497 0.2497 0.2357 0.1827 0.1980 0.2059
0.2059 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.59092282
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404417.52219939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29726695
PAW double counting = 61167.40711401 -59544.98643818
entropy T*S EENTRO = -0.01281248
eigenvalues EBANDS = -2435.90121381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.73143918 eV
energy without entropy = -404.71862669 energy(sigma->0) = -404.72716835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17811
total energy-change (2. order) :-0.3252234E+00 (-0.1058770E-01)
number of electron 674.0000008 magnetization 18.2492064
augmentation part 200.6891098 magnetization 13.5191560
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.204180 electrons x Angstroem
Tr[quadrupol] -14395.566886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001220 eV
added-field ion interaction 5.969372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19507E+01 rms(broyden)= 0.19507E+01
rms(prec ) = 0.20154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
9.3185 3.9253 3.9253 1.6023 1.4367 1.4367 0.9531 0.9531 1.1225 1.1225
0.4472 0.8605 0.8605 0.8128 0.8128 0.7066 0.6207 0.6207 0.2223 0.2223
0.4820 0.4820 0.4873 0.4136 0.4136 0.0973 0.3765 0.1360 0.1360 0.3365
0.3365 0.3103 0.2937 0.2770 0.2659 0.2351 0.2351 0.2438 0.1831 0.1997
0.1997 0.2012 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.62044526
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404425.29267516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27211069
PAW double counting = 61144.03629150 -59521.65200299
entropy T*S EENTRO = -0.00743823
eigenvalues EBANDS = -2428.42931454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.05666257 eV
energy without entropy = -405.04922434 energy(sigma->0) = -405.05418316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.9588233E-03 (-0.7155536E-01)
number of electron 674.0000008 magnetization 18.5099078
augmentation part 200.7128127 magnetization 14.3006805
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.183715 electrons x Angstroem
Tr[quadrupol] -14396.022558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000987 eV
added-field ion interaction 6.467337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23630E+01 rms(broyden)= 0.23629E+01
rms(prec ) = 0.24300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
9.5362 4.2240 4.2240 1.6683 1.4350 1.4350 0.9048 0.9048 1.1361 1.1361
0.5420 0.8681 0.8681 0.7929 0.7929 0.7279 0.6255 0.6255 0.2210 0.2210
0.4557 0.4557 0.4717 0.4717 0.4802 0.3749 0.0969 0.3484 0.1389 0.1389
0.3252 0.3061 0.2808 0.2808 0.2785 0.2657 0.2299 0.2299 0.2457 0.1833
0.1954 0.1954 0.2031 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.11864189
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404454.13813833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89556244
PAW double counting = 61098.10268526 -59475.74701792
entropy T*S EENTRO = 0.00436566
eigenvalues EBANDS = -2400.68772364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.05570375 eV
energy without entropy = -405.06006941 energy(sigma->0) = -405.05715897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17584
total energy-change (2. order) : 0.4632681E+00 (-0.1015036E-01)
number of electron 674.0000008 magnetization 18.7011286
augmentation part 200.7077611 magnetization 14.4932750
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.173605 electrons x Angstroem
Tr[quadrupol] -14396.090595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000882 eV
added-field ion interaction 6.629422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24578E+01 rms(broyden)= 0.24578E+01
rms(prec ) = 0.25225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8500
7.2383 4.1858 4.1858 1.8154 0.9518 0.9518 1.1140 1.1140 1.1146 0.4346
0.8274 0.8274 0.6138 0.6138 0.4915 0.4915 0.1602 0.1602 0.5896 0.5323
0.5323 0.4807 0.3746 0.3746 0.3400 0.3400 0.1012 0.1257 0.3314 0.3104
0.2831 0.2697 0.2431 0.2431 0.2326 0.2326 0.1821 0.1832 0.2001 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.28083311
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404458.60348369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28603675
PAW double counting = 61103.58093337 -59481.25665281
entropy T*S EENTRO = 0.00450950
eigenvalues EBANDS = -2396.28053279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.59243567 eV
energy without entropy = -404.59694516 energy(sigma->0) = -404.59393883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17461
total energy-change (2. order) : 0.7239669E+00 (-0.1220571E-01)
number of electron 674.0000008 magnetization 18.8645410
augmentation part 200.7013480 magnetization 14.7031715
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.168567 electrons x Angstroem
Tr[quadrupol] -14396.361009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000831 eV
added-field ion interaction 6.939969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25121E+01 rms(broyden)= 0.25121E+01
rms(prec ) = 0.25762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
7.5125 4.1632 4.1632 1.8235 1.1277 1.1277 1.1464 1.1464 1.1446 0.4642
0.8275 0.8275 0.6078 0.6078 0.6197 0.2223 0.2223 0.5509 0.5509 0.4715
0.4715 0.0172 0.4707 0.1012 0.3747 0.3747 0.1945 0.1945 0.3424 0.2885
0.2885 0.1832 0.1920 0.2142 0.2142 0.2083 0.2439 0.2439 0.3028 0.2719
0.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.59143034
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404462.80960794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.69793246
PAW double counting = 61114.52106176 -59492.16637613
entropy T*S EENTRO = 0.00594729
eigenvalues EBANDS = -2392.10477744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.86846876 eV
energy without entropy = -403.87441605 energy(sigma->0) = -403.87045119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14679
total energy-change (2. order) : 0.1482296E+00 (-0.6415567E-03)
number of electron 674.0000008 magnetization 18.5030120
augmentation part 200.7047809 magnetization 14.3138246
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.170076 electrons x Angstroem
Tr[quadrupol] -14396.319451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000846 eV
added-field ion interaction 7.002108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25227E+01 rms(broyden)= 0.25227E+01
rms(prec ) = 0.25862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
7.5997 3.9408 3.9408 1.7783 1.2703 1.2703 1.1264 1.1264 1.1178 0.4234
0.4234 0.8358 0.8358 0.6394 0.6394 0.6898 0.5560 0.5560 0.3983 0.3983
0.4407 0.4407 0.1808 0.1808 0.4076 0.3929 0.3929 0.1015 0.1131 0.3460
0.3066 0.2981 0.2718 0.2531 0.2531 0.2373 0.2373 0.2065 0.2065 0.1832
0.1902 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.65355389
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404461.36940718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.78469034
PAW double counting = 61117.90935686 -59495.55758576
entropy T*S EENTRO = 0.00545166
eigenvalues EBANDS = -2393.54221982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.72023912 eV
energy without entropy = -403.72569078 energy(sigma->0) = -403.72205634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17696
total energy-change (2. order) :-0.8717251E+00 (-0.1737924E-01)
number of electron 674.0000008 magnetization 17.9076809
augmentation part 200.6892246 magnetization 13.6922819
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.164922 electrons x Angstroem
Tr[quadrupol] -14396.426554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000796 eV
added-field ion interaction 6.789877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24299E+01 rms(broyden)= 0.24299E+01
rms(prec ) = 0.24955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
8.1838 3.6728 3.6728 1.8552 1.7407 0.8473 1.1000 1.1000 0.7238 0.7238
1.0511 0.8928 0.8928 0.6693 0.6693 0.3958 0.3958 0.6687 0.1966 0.1966
0.5468 0.5468 0.4945 0.4945 0.5230 0.0874 0.1034 0.3719 0.3719 0.3463
0.3241 0.3241 0.1828 0.1862 0.1929 0.1983 0.2054 0.2356 0.2356 0.2647
0.2647 0.2810 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.44137337
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404464.10926079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.22831032
PAW double counting = 61110.47118597 -59488.13955333
entropy T*S EENTRO = 0.00404678
eigenvalues EBANDS = -2390.88398740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.59196418 eV
energy without entropy = -404.59601096 energy(sigma->0) = -404.59331311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17910
total energy-change (2. order) :-0.7188080E+00 (-0.1905013E-01)
number of electron 674.0000008 magnetization 17.0103495
augmentation part 200.6767929 magnetization 12.7774362
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.159805 electrons x Angstroem
Tr[quadrupol] -14396.495657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000747 eV
added-field ion interaction 6.579210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23912E+01 rms(broyden)= 0.23912E+01
rms(prec ) = 0.24584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8910
8.4373 3.3203 3.6256 3.6256 1.0608 1.7285 1.1498 1.1498 0.6710 0.6710
0.9012 0.9012 0.9097 0.7148 0.7148 0.6598 0.6598 0.6917 0.1585 0.1585
0.5443 0.5443 0.5283 0.4712 0.4712 0.3716 0.3716 0.1057 0.1244 0.3458
0.3292 0.3292 0.2708 0.2708 0.2827 0.2625 0.2476 0.2324 0.2324 0.1774
0.1834 0.1932 0.2022 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.23075498
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404467.96728745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.77803380
PAW double counting = 61090.39562298 -59468.06661619
entropy T*S EENTRO = 0.00278552
eigenvalues EBANDS = -2387.07998668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.31077214 eV
energy without entropy = -405.31355767 energy(sigma->0) = -405.31170065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.6068624E+00 (-0.2809489E-01)
number of electron 674.0000008 magnetization 15.3063632
augmentation part 200.6629189 magnetization 11.1053758
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.152971 electrons x Angstroem
Tr[quadrupol] -14396.956225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000685 eV
added-field ion interaction 6.297852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24828E+01 rms(broyden)= 0.24828E+01
rms(prec ) = 0.25549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8593
6.4690 3.2420 3.2420 2.4779 2.4779 1.5871 0.9515 0.9515 1.0367 1.0367
0.7894 0.7894 0.4411 0.4411 0.7063 0.7063 0.6750 0.2073 0.2073 0.4787
0.4787 0.4698 0.0850 0.0850 0.4013 0.4013 0.3444 0.3444 0.3285 0.2935
0.1909 0.1909 0.1833 0.1990 0.2066 0.2766 0.2287 0.2592 0.2431 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.94946005
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404482.48468656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62477279
PAW double counting = 61062.85537363 -59440.48402646
entropy T*S EENTRO = 0.00258176
eigenvalues EBANDS = -2372.77703066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.91763456 eV
energy without entropy = -405.92021632 energy(sigma->0) = -405.91849514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.4384691E+00 (-0.4299819E-01)
number of electron 674.0000008 magnetization 15.4631542
augmentation part 200.8982873 magnetization 12.0047086
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.155054 electrons x Angstroem
Tr[quadrupol] -14397.629768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000703 eV
added-field ion interaction 5.458368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27729E+01 rms(broyden)= 0.27722E+01
rms(prec ) = 0.28940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8361
6.3847 3.2521 3.2521 2.4573 2.4573 1.5866 0.9517 0.9517 0.9869 0.9869
0.7934 0.7934 0.4622 0.4622 0.7088 0.7088 0.6968 0.4712 0.4712 0.0622
0.0622 0.4640 0.2295 0.2295 0.4034 0.4034 0.0833 0.3353 0.3353 0.3336
0.1838 0.1838 0.2949 0.1833 0.1990 0.2055 0.2355 0.2355 0.2459 0.2592
0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.10995742
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404497.57917274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.57895543
PAW double counting = 61020.24521390 -59397.81536539
entropy T*S EENTRO = 0.00515892
eigenvalues EBANDS = -2357.29677213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.35610369 eV
energy without entropy = -406.36126261 energy(sigma->0) = -406.35782333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16186
total energy-change (2. order) :-0.1887753E+00 (-0.1231803E-02)
number of electron 674.0000008 magnetization 15.2234524
augmentation part 200.8774576 magnetization 11.6996696
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.155063 electrons x Angstroem
Tr[quadrupol] -14397.524341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000703 eV
added-field ion interaction 5.921356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27389E+01 rms(broyden)= 0.27389E+01
rms(prec ) = 0.28570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
6.4268 3.2312 3.2312 2.4750 2.4750 1.5529 0.9719 0.9719 1.0171 1.0171
0.6980 0.6980 0.7526 0.7526 0.6546 0.6546 0.6401 0.4491 0.4491 0.1654
0.1654 0.4649 0.4649 0.4790 0.0846 0.0846 0.3575 0.3575 0.3391 0.3218
0.2818 0.2818 0.1828 0.1889 0.1980 0.1980 0.2057 0.2748 0.2596 0.2394
0.2394 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.57294518
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404494.91114920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.30388902
PAW double counting = 61024.32147595 -59401.90005748
entropy T*S EENTRO = 0.00382022
eigenvalues EBANDS = -2360.33172357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.54487900 eV
energy without entropy = -406.54869922 energy(sigma->0) = -406.54615240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17763
total energy-change (2. order) :-0.1718796E-02 (-0.5702809E-02)
number of electron 674.0000008 magnetization 15.3948369
augmentation part 200.7815385 magnetization 11.5991112
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.142980 electrons x Angstroem
Tr[quadrupol] -14397.476822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000598 eV
added-field ion interaction 5.886520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27154E+01 rms(broyden)= 0.27153E+01
rms(prec ) = 0.28120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8421
6.6338 3.0933 3.0933 2.4809 2.4809 1.5595 0.9436 0.9436 1.0043 1.0043
1.0909 1.0909 0.7631 0.7631 0.3928 0.3928 0.6455 0.6455 0.6232 0.1954
0.1954 0.4779 0.4779 0.4807 0.0882 0.0882 0.3655 0.3655 0.3524 0.3524
0.3361 0.2496 0.2496 0.1805 0.1836 0.1989 0.2084 0.2320 0.2320 0.2790
0.2712 0.2487 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.53821465
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404491.99104535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27848083
PAW double counting = 61015.35586108 -59393.03016447
entropy T*S EENTRO = 0.00359832
eigenvalues EBANDS = -2363.09746375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.54659779 eV
energy without entropy = -406.55019611 energy(sigma->0) = -406.54779723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17882
total energy-change (2. order) : 0.1672282E+00 (-0.5373655E-02)
number of electron 674.0000008 magnetization 15.5086482
augmentation part 200.7614775 magnetization 11.5419834
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.142053 electrons x Angstroem
Tr[quadrupol] -14396.819190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000590 eV
added-field ion interaction 5.848377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25893E+01 rms(broyden)= 0.25893E+01
rms(prec ) = 0.26723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
6.7971 3.1957 3.1957 2.6878 2.6878 1.4908 1.1234 1.1234 0.9843 0.9843
1.0756 1.0756 0.3878 0.3878 0.7621 0.7621 0.7298 0.7298 0.6738 0.4802
0.4802 0.4799 0.1755 0.1755 0.0945 0.0945 0.3845 0.3845 0.3723 0.3723
0.3369 0.1836 0.1909 0.1909 0.2094 0.2094 0.2084 0.2894 0.2832 0.2516
0.2516 0.2457 0.2690 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.50007930
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404471.71957002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95201908
PAW double counting = 61032.29614133 -59410.06486437
entropy T*S EENTRO = 0.00267758
eigenvalues EBANDS = -2382.74177340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.37936961 eV
energy without entropy = -406.38204719 energy(sigma->0) = -406.38026214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17525
total energy-change (2. order) : 0.1737490E+00 (-0.5906868E-02)
number of electron 674.0000008 magnetization 15.2212786
augmentation part 200.8662633 magnetization 11.4199319
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.165310 electrons x Angstroem
Tr[quadrupol] -14396.310531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000799 eV
added-field ion interaction 5.819435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25979E+01 rms(broyden)= 0.25978E+01
rms(prec ) = 0.26940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7712
4.1108 3.2267 3.2267 2.3042 1.3340 1.2211 1.2211 0.9824 0.9824 1.0255
1.0255 0.4561 0.9694 0.8198 0.6545 0.6545 0.4851 0.4851 0.4839 0.3851
0.3851 0.0963 0.0963 0.1394 0.1394 0.2814 0.2814 0.3422 0.3422 0.3352
0.1830 0.1917 0.2031 0.2031 0.2643 0.2643 0.2875 0.2513 0.2546 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.47092792
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404459.46183047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.82627227
PAW double counting = 61045.41663569 -59423.25800658
entropy T*S EENTRO = -0.00097178
eigenvalues EBANDS = -2394.59456852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.20562058 eV
energy without entropy = -406.20464880 energy(sigma->0) = -406.20529666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17892
total energy-change (2. order) : 0.1043182E+00 (-0.2190392E-01)
number of electron 674.0000008 magnetization 15.2305579
augmentation part 200.8063706 magnetization 11.8845060
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.179557 electrons x Angstroem
Tr[quadrupol] -14396.355460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000943 eV
added-field ion interaction 5.785210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26477E+01 rms(broyden)= 0.26474E+01
rms(prec ) = 0.27375E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7922
4.0955 3.0587 3.3497 3.3497 1.7184 1.2081 1.2081 1.0565 1.0565 0.9939
0.9939 1.0062 0.1967 0.8149 0.2546 0.2546 0.6320 0.6320 0.0241 0.5201
0.5201 0.3982 0.3982 0.4619 0.2788 0.2788 0.1111 0.3512 0.3512 0.3248
0.2729 0.2729 0.2864 0.1801 0.1837 0.2009 0.2009 0.2191 0.2506 0.2506
0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.43655931
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404459.94955017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96112841
PAW double counting = 61041.36947565 -59419.26710320
entropy T*S EENTRO = -0.00139285
eigenvalues EBANDS = -2394.04634037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.10130233 eV
energy without entropy = -406.09990948 energy(sigma->0) = -406.10083805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15951
total energy-change (2. order) :-0.7624916E-01 (-0.1362165E-02)
number of electron 674.0000008 magnetization 15.2435268
augmentation part 200.7429217 magnetization 12.0972140
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.185197 electrons x Angstroem
Tr[quadrupol] -14396.300764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001003 eV
added-field ion interaction 5.966936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26280E+01 rms(broyden)= 0.26279E+01
rms(prec ) = 0.27081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7814
4.1803 3.0334 3.3436 3.3436 1.6592 1.2024 1.2024 1.0526 1.0526 0.9814
0.9814 1.0167 0.3739 0.8137 0.3482 0.3482 0.6320 0.6320 0.0271 0.0271
0.5131 0.5131 0.4049 0.4049 0.4668 0.1012 0.2883 0.2883 0.3411 0.3411
0.3280 0.1821 0.1852 0.1997 0.1997 0.2147 0.2729 0.2729 0.2872 0.2491
0.2491 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.61822545
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404458.74979963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93987186
PAW double counting = 61041.75577505 -59419.65914202
entropy T*S EENTRO = -0.00032657
eigenvalues EBANDS = -2395.47807654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17755149 eV
energy without entropy = -406.17722492 energy(sigma->0) = -406.17744263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11952
total energy-change (2. order) :-0.2583777E-01 (-0.1090982E-03)
number of electron 674.0000008 magnetization 15.2589019
augmentation part 200.7456953 magnetization 12.1001181
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.187417 electrons x Angstroem
Tr[quadrupol] -14396.280005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001028 eV
added-field ion interaction 6.038472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26325E+01 rms(broyden)= 0.26325E+01
rms(prec ) = 0.27131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7875
4.4820 3.2439 3.3294 3.3294 1.6554 1.2033 1.2033 1.0597 1.0597 1.1020
1.0322 1.0322 0.4381 0.4381 0.2562 0.7783 0.6193 0.6193 0.0352 0.0352
0.5178 0.5178 0.4207 0.4207 0.4595 0.2803 0.2803 0.2087 0.2087 0.3388
0.3388 0.3271 0.1798 0.1835 0.1902 0.2105 0.2105 0.2790 0.2790 0.2863
0.2549 0.2549 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.68973740
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404458.42388678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94203015
PAW double counting = 61041.74783634 -59419.65050470
entropy T*S EENTRO = -0.00053390
eigenvalues EBANDS = -2395.90398867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.20338926 eV
energy without entropy = -406.20285536 energy(sigma->0) = -406.20321129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9998
total energy-change (2. order) :-0.3026091E-02 (-0.1263724E-04)
number of electron 674.0000008 magnetization 15.3375347
augmentation part 200.7462750 magnetization 12.1739912
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.187935 electrons x Angstroem
Tr[quadrupol] -14396.273867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001033 eV
added-field ion interaction 6.055149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26329E+01 rms(broyden)= 0.26329E+01
rms(prec ) = 0.27135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7915
4.4496 3.4482 3.3746 3.3746 1.6457 1.2223 1.2223 1.0653 1.0653 1.0571
1.0571 0.6236 0.6236 1.0297 0.2613 0.8212 0.6124 0.6124 0.0721 0.0721
0.5249 0.5249 0.4268 0.4268 0.4624 0.2776 0.2776 0.1371 0.1371 0.3447
0.3447 0.3282 0.1843 0.1843 0.2036 0.2036 0.2407 0.2407 0.2919 0.2919
0.2794 0.2649 0.2649 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.70640786
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404458.36377505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94227491
PAW double counting = 61041.92936210 -59419.83246132
entropy T*S EENTRO = -0.00057607
eigenvalues EBANDS = -2395.98356867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.20641535 eV
energy without entropy = -406.20583928 energy(sigma->0) = -406.20622333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16197
total energy-change (2. order) :-0.2904029E-01 (-0.5672872E-03)
number of electron 674.0000008 magnetization 25.0180525
augmentation part 200.7817537 magnetization 21.7246941
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.195735 electrons x Angstroem
Tr[quadrupol] -14396.237391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001121 eV
added-field ion interaction 6.306478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26868E+01 rms(broyden)= 0.26868E+01
rms(prec ) = 0.27724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6682
2.2530 2.2530 1.5444 1.5444 1.0620 1.0620 1.0434 1.0434 1.2753 1.2753
1.0875 1.0875 0.9715 0.8196 0.4772 0.4772 0.6168 0.6168 0.0127 0.5585
0.4804 0.4804 0.0589 0.4174 0.4174 0.3817 0.1735 0.2067 0.2067 0.3293
0.1840 0.1940 0.3031 0.3031 0.2665 0.2665 0.2450 0.2450 0.2743 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.95764950
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404458.70316916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.07883011
PAW double counting = 61040.19910063 -59418.09568765
entropy T*S EENTRO = -0.00221085
eigenvalues EBANDS = -2396.06588910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.23545564 eV
energy without entropy = -406.23324479 energy(sigma->0) = -406.23471869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.3385489E+01 (-0.1055645E+01)
number of electron 674.0000008 magnetization 24.6539565
augmentation part 200.3331333 magnetization 18.1437176
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.394478 electrons x Angstroem
Tr[quadrupol] -14392.122405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004553 eV
added-field ion interaction 24.479666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11877E+01 rms(broyden)= 0.11846E+01
rms(prec ) = 0.12135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6556
2.1532 2.1532 1.1819 1.1819 1.4678 1.3966 1.3966 1.1405 1.1405 0.9686
0.9686 1.1198 1.1198 0.8105 0.4618 0.4618 0.6254 0.6254 0.0183 0.5602
0.4810 0.4810 0.0607 0.4365 0.4365 0.3822 0.2757 0.2757 0.1698 0.1830
0.2011 0.2011 0.1936 0.2178 0.2178 0.3292 0.2991 0.2991 0.2524 0.2586
0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.12740597
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404330.70144277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.44295869
PAW double counting = 61228.26965348 -59606.87410898
entropy T*S EENTRO = -0.02775508
eigenvalues EBANDS = -2538.48259868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.84996646 eV
energy without entropy = -402.82221138 energy(sigma->0) = -402.84071477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1285979E+01 (-0.3347025E-01)
number of electron 674.0000008 magnetization 24.5958411
augmentation part 200.2811592 magnetization 18.4962736
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.338911 electrons x Angstroem
Tr[quadrupol] -14392.884984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003360 eV
added-field ion interaction 28.109689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13608E+01 rms(broyden)= 0.13606E+01
rms(prec ) = 0.13880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
2.2043 2.2043 1.3515 1.3515 1.4629 1.4047 1.4047 0.9505 0.9505 1.1048
1.1048 1.0232 1.0232 0.4800 0.4800 0.6832 0.6832 0.5912 0.5912 0.5241
0.5241 0.0261 0.0945 0.4144 0.3952 0.3952 0.2802 0.2802 0.1565 0.1565
0.1805 0.1947 0.1947 0.1930 0.3272 0.2536 0.2536 0.2556 0.2556 0.2968
0.2915 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.75862106
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404338.63454466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87086762
PAW double counting = 61229.64512940 -59608.32511723
entropy T*S EENTRO = -0.02854651
eigenvalues EBANDS = -2533.81827642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.13594586 eV
energy without entropy = -404.10739935 energy(sigma->0) = -404.12643036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16797
total energy-change (2. order) :-0.1116028E+00 (-0.8745557E-03)
number of electron 674.0000008 magnetization 24.5580796
augmentation part 200.2762054 magnetization 18.4711106
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.337228 electrons x Angstroem
Tr[quadrupol] -14392.857353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003327 eV
added-field ion interaction 29.982417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13536E+01 rms(broyden)= 0.13536E+01
rms(prec ) = 0.13803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6325
1.6509 1.6509 1.5435 1.5435 1.4356 1.4356 1.4506 0.9705 0.9705 1.0772
1.0772 1.0161 1.0161 0.4504 0.4504 0.4814 0.4814 0.6729 0.6462 0.6462
0.5588 0.5041 0.5041 0.0350 0.0918 0.4172 0.3842 0.3842 0.3263 0.2727
0.2727 0.1732 0.1846 0.1846 0.1898 0.1989 0.2247 0.2979 0.2847 0.2847
0.2455 0.2553 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.63138245
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404338.70364309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74410339
PAW double counting = 61228.44871786 -59607.13757600
entropy T*S EENTRO = -0.02881557
eigenvalues EBANDS = -2535.59763857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.24754864 eV
energy without entropy = -404.21873307 energy(sigma->0) = -404.23794345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17062
total energy-change (2. order) :-0.3549889E+00 (-0.2812137E-02)
number of electron 674.0000008 magnetization 24.7487168
augmentation part 200.2839668 magnetization 18.5784340
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.347650 electrons x Angstroem
Tr[quadrupol] -14393.015502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003536 eV
added-field ion interaction 31.946294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12900E+01 rms(broyden)= 0.12900E+01
rms(prec ) = 0.13172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
1.8487 1.8487 1.5867 1.5867 1.4689 1.4348 1.4348 0.7776 0.7776 0.9813
0.9813 1.0783 1.0783 1.0322 1.0322 0.4757 0.4757 0.6855 0.6447 0.6447
0.5905 0.5210 0.5210 0.0242 0.0709 0.4310 0.4033 0.4033 0.2708 0.2708
0.1736 0.1935 0.1935 0.1872 0.1872 0.3260 0.2212 0.2438 0.2438 0.2648
0.2843 0.2843 0.2955 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.59505023
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404338.36538780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54057309
PAW double counting = 61226.06160363 -59604.74367361
entropy T*S EENTRO = -0.02741538
eigenvalues EBANDS = -2538.05920860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.60253755 eV
energy without entropy = -404.57512217 energy(sigma->0) = -404.59339909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15351
total energy-change (2. order) : 0.1392807E+00 (-0.4541475E-03)
number of electron 674.0000008 magnetization 23.4158487
augmentation part 200.3013706 magnetization 17.2105760
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.364571 electrons x Angstroem
Tr[quadrupol] -14392.888364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003888 eV
added-field ion interaction 33.501191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13056E+01 rms(broyden)= 0.13056E+01
rms(prec ) = 0.13320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6458
1.7599 1.7599 1.2871 1.2871 1.4653 1.0022 1.0022 1.3009 1.3009 0.9103
0.9103 1.0489 1.0489 0.8461 0.7743 0.7743 0.5073 0.5073 0.0052 0.5492
0.5492 0.0604 0.4406 0.4406 0.4146 0.3699 0.1657 0.1960 0.1960 0.1895
0.2850 0.2850 0.3271 0.2809 0.2809 0.2428 0.2428 0.2667 0.2667 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.14959465
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404334.11711670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67031085
PAW double counting = 61227.74691084 -59606.44338759
entropy T*S EENTRO = -0.02756721
eigenvalues EBANDS = -2543.83792262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.46325688 eV
energy without entropy = -404.43568967 energy(sigma->0) = -404.45406781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.6178290E+00 (-0.2994123E-01)
number of electron 674.0000008 magnetization 23.9851899
augmentation part 200.3164448 magnetization 17.9066505
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.394067 electrons x Angstroem
Tr[quadrupol] -14393.258826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004543 eV
added-field ion interaction 36.211714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11403E+01 rms(broyden)= 0.11402E+01
rms(prec ) = 0.11709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
1.7655 1.7655 1.2791 1.2791 1.0075 1.0075 1.4653 1.3073 1.3073 0.9112
0.9112 1.0579 1.0579 0.8917 0.7715 0.7715 0.5067 0.5067 0.5384 0.5384
0.0179 0.4416 0.4416 0.0590 0.4160 0.3697 0.3382 0.2601 0.2601 0.1675
0.1900 0.2042 0.2042 0.2146 0.2146 0.2892 0.2892 0.2557 0.2876 0.2705
0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.85946339
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404329.92724388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93582550
PAW double counting = 61208.75839550 -59587.34627339
entropy T*S EENTRO = -0.02596061
eigenvalues EBANDS = -2550.73121330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.08108590 eV
energy without entropy = -405.05512529 energy(sigma->0) = -405.07243236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2065657E+00 (-0.1410134E-01)
number of electron 674.0000008 magnetization 23.8214807
augmentation part 200.2885138 magnetization 17.6142105
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.364983 electrons x Angstroem
Tr[quadrupol] -14392.967816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003897 eV
added-field ion interaction 33.539085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12369E+01 rms(broyden)= 0.12369E+01
rms(prec ) = 0.12636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
1.8952 1.8952 1.3567 1.3567 0.9976 0.9976 1.4159 1.2998 1.2998 1.1733
0.9037 0.9037 0.9605 0.9605 0.7687 0.7687 0.7045 0.4780 0.4780 0.0356
0.4981 0.4981 0.0596 0.4059 0.4059 0.3896 0.2617 0.2617 0.1621 0.3305
0.3305 0.1980 0.1980 0.1908 0.2102 0.3250 0.2426 0.2426 0.2880 0.2880
0.2618 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.18747996
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404335.17027324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30886040
PAW double counting = 61217.02147966 -59595.62743522
entropy T*S EENTRO = -0.02612137
eigenvalues EBANDS = -2542.96443125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.87452017 eV
energy without entropy = -404.84839880 energy(sigma->0) = -404.86581304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.6855959E+00 (-0.2701253E-01)
number of electron 674.0000008 magnetization 23.7751862
augmentation part 200.1131426 magnetization 17.5518500
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.290116 electrons x Angstroem
Tr[quadrupol] -14393.368039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002462 eV
added-field ion interaction 28.390578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14224E+01 rms(broyden)= 0.14223E+01
rms(prec ) = 0.14697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6418
1.9490 1.9490 1.3479 1.3479 1.0428 1.0428 1.4401 1.2920 1.2920 1.1726
0.9151 0.9151 0.9851 0.9851 0.7940 0.7940 0.7415 0.4578 0.4578 0.0045
0.4994 0.4994 0.4336 0.4336 0.0597 0.3960 0.3777 0.3777 0.2210 0.2210
0.3462 0.1666 0.1944 0.1944 0.1801 0.1893 0.2479 0.2479 0.2903 0.2903
0.2569 0.2800 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.04040810
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404349.42217363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66378447
PAW double counting = 61222.83464872 -59601.45626995
entropy T*S EENTRO = -0.02993098
eigenvalues EBANDS = -2523.21531187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.18892425 eV
energy without entropy = -404.15899327 energy(sigma->0) = -404.17894725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17341
total energy-change (2. order) :-0.4164444E-01 (-0.1848253E-02)
number of electron 674.0000008 magnetization 23.7406560
augmentation part 200.1638280 magnetization 17.5194475
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.306377 electrons x Angstroem
Tr[quadrupol] -14393.091119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002746 eV
added-field ion interaction 29.067809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13663E+01 rms(broyden)= 0.13663E+01
rms(prec ) = 0.14096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6568
2.0825 2.0825 1.7728 1.4151 1.4151 1.0707 1.0707 1.4120 1.1872 1.1872
1.0226 1.0226 0.8705 0.8705 0.7813 0.7813 0.7880 0.4768 0.4768 0.0040
0.5464 0.5464 0.4605 0.4605 0.0594 0.3960 0.3960 0.2342 0.2342 0.3698
0.3449 0.1588 0.1945 0.1945 0.1876 0.1876 0.2429 0.2429 0.2524 0.2829
0.2829 0.2776 0.2776 0.2805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.71735540
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404346.84151144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72348981
PAW double counting = 61217.82146642 -59596.44475578
entropy T*S EENTRO = -0.03070930
eigenvalues EBANDS = -2526.57182469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.23056868 eV
energy without entropy = -404.19985939 energy(sigma->0) = -404.22033225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14138
total energy-change (2. order) : 0.8858319E-02 (-0.3585616E-03)
number of electron 674.0000008 magnetization 21.6256295
augmentation part 200.1509591 magnetization 15.4079866
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.303959 electrons x Angstroem
Tr[quadrupol] -14393.081508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002703 eV
added-field ion interaction 28.838325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13934E+01 rms(broyden)= 0.13934E+01
rms(prec ) = 0.14377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6611
1.8539 1.8539 2.0260 1.2432 1.2432 1.3599 1.3599 1.3015 1.0538 1.0538
0.9566 0.9566 0.9334 0.6719 0.6719 0.6677 0.6677 0.0113 0.4818 0.4818
0.0506 0.4975 0.4975 0.3853 0.3853 0.2056 0.2056 0.3705 0.1675 0.1828
0.2010 0.2066 0.3268 0.3268 0.2451 0.2451 0.2830 0.2830 0.2581 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.48791478
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404347.26026944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71798605
PAW double counting = 61217.64310165 -59596.26461114
entropy T*S EENTRO = -0.03080016
eigenvalues EBANDS = -2525.91095300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.22171037 eV
energy without entropy = -404.19091020 energy(sigma->0) = -404.21144365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.5832743E+00 (-0.4686547E-01)
number of electron 674.0000008 magnetization 21.3762524
augmentation part 200.0122473 magnetization 15.6649426
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.247529 electrons x Angstroem
Tr[quadrupol] -14394.699210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001793 eV
added-field ion interaction 23.484514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12522E+01 rms(broyden)= 0.12520E+01
rms(prec ) = 0.12731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
1.9386 1.9386 2.0259 1.2126 1.2126 1.4173 1.4173 1.2638 1.0863 1.0863
0.9266 0.9266 0.9567 0.6847 0.6847 0.6514 0.6514 0.4968 0.4968 0.0145
0.4928 0.4928 0.0479 0.3890 0.3890 0.1821 0.1821 0.3712 0.1700 0.1762
0.2003 0.2003 0.1950 0.3322 0.3322 0.2611 0.2611 0.2870 0.2870 0.2565
0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.13501360
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404366.26608444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56810898
PAW double counting = 61182.74912123 -59561.17821412
entropy T*S EENTRO = -0.02583693
eigenvalues EBANDS = -2501.18301393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.80498471 eV
energy without entropy = -404.77914778 energy(sigma->0) = -404.79637240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.8275663E+00 (-0.1336818E-01)
number of electron 674.0000008 magnetization 21.2571906
augmentation part 199.9623410 magnetization 15.4458096
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.246838 electrons x Angstroem
Tr[quadrupol] -14393.958245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001783 eV
added-field ion interaction 23.418919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12324E+01 rms(broyden)= 0.12323E+01
rms(prec ) = 0.12626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6404
1.8858 1.8858 1.9994 1.2325 1.2325 1.4241 1.4241 1.2634 1.1142 1.1142
0.9818 0.9018 0.9018 0.6737 0.6737 0.6922 0.5054 0.5054 0.0236 0.0015
0.5535 0.5192 0.5192 0.0513 0.3979 0.3979 0.1885 0.1885 0.3710 0.3493
0.1742 0.1712 0.2076 0.2076 0.1956 0.3238 0.2661 0.2661 0.2905 0.2905
0.2586 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.06942875
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404355.69080461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17314572
PAW double counting = 61171.77761077 -59550.34789605
entropy T*S EENTRO = -0.02338273
eigenvalues EBANDS = -2511.33144118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.97741844 eV
energy without entropy = -403.95403571 energy(sigma->0) = -403.96962420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17073
total energy-change (2. order) :-0.1232723E+00 (-0.9872159E-03)
number of electron 674.0000008 magnetization 21.2341882
augmentation part 199.9680162 magnetization 15.4354139
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.254925 electrons x Angstroem
Tr[quadrupol] -14393.910074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001901 eV
added-field ion interaction 24.186203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12152E+01 rms(broyden)= 0.12152E+01
rms(prec ) = 0.12442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
1.9333 1.9333 1.9913 1.2086 1.2086 1.4307 1.4307 1.2583 1.1557 1.1557
0.9478 0.9478 0.9210 0.1389 0.5819 0.5819 0.6756 0.6038 0.6038 0.0432
0.6065 0.4982 0.4982 0.0360 0.4018 0.4018 0.1735 0.1735 0.3709 0.3544
0.1707 0.1707 0.1715 0.2112 0.2112 0.1956 0.3261 0.2686 0.2686 0.2968
0.2587 0.2838 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.83659443
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404355.10809308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11329055
PAW double counting = 61166.95465445 -59545.52006701
entropy T*S EENTRO = -0.02432837
eigenvalues EBANDS = -2512.74866262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.10069076 eV
energy without entropy = -404.07636239 energy(sigma->0) = -404.09258130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17015
total energy-change (2. order) : 0.6656391E-01 (-0.1248969E-02)
number of electron 674.0000008 magnetization 21.0216535
augmentation part 199.9217896 magnetization 15.2401294
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.216106 electrons x Angstroem
Tr[quadrupol] -14394.127421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001366 eV
added-field ion interaction 20.503219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12489E+01 rms(broyden)= 0.12488E+01
rms(prec ) = 0.12850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6514
1.8569 1.8569 2.0223 1.7720 1.7720 1.1469 1.1469 1.2111 1.2111 1.1022
1.1022 0.9291 0.9291 0.4657 0.4657 0.5509 0.5509 0.6927 0.5978 0.5978
0.6090 0.0122 0.4919 0.4919 0.0521 0.3999 0.3999 0.3710 0.1379 0.2124
0.2124 0.3479 0.1714 0.1839 0.1986 0.2145 0.2145 0.3196 0.2652 0.2652
0.2978 0.2587 0.2830 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.15414495
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404362.72358678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12662162
PAW double counting = 61175.15389233 -59553.69872727
entropy T*S EENTRO = -0.02342334
eigenvalues EBANDS = -2501.41896925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.03412685 eV
energy without entropy = -404.01070351 energy(sigma->0) = -404.02631907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17671
total energy-change (2. order) :-0.1132669E+00 (-0.4941903E-02)
number of electron 674.0000008 magnetization 23.6039403
augmentation part 199.9828777 magnetization 17.8453519
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.257550 electrons x Angstroem
Tr[quadrupol] -14393.833945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001941 eV
added-field ion interaction 24.435236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11843E+01 rms(broyden)= 0.11843E+01
rms(prec ) = 0.12169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6298
2.0734 2.0734 1.8533 1.5498 1.2071 1.2071 0.8185 0.8185 1.0386 0.8863
0.8059 0.8059 0.5983 0.5983 0.6670 0.6670 0.7768 0.6794 0.5020 0.5020
0.4973 0.0502 0.0874 0.0874 0.3119 0.3119 0.3895 0.3513 0.1726 0.1853
0.2007 0.2007 0.3092 0.3092 0.3055 0.2626 0.2626 0.2730 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.08558845
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404354.33759926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10093642
PAW double counting = 61154.74154015 -59533.32768643
entropy T*S EENTRO = -0.02549500
eigenvalues EBANDS = -2513.78059893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.14739371 eV
energy without entropy = -404.12189871 energy(sigma->0) = -404.13889537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.3446544E-01 (-0.6701102E-01)
number of electron 674.0000008 magnetization 24.2133369
augmentation part 199.8001151 magnetization 17.9041721
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.298838 electrons x Angstroem
Tr[quadrupol] -14392.756038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002613 eV
added-field ion interaction 30.135782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12175E+01 rms(broyden)= 0.12159E+01
rms(prec ) = 0.13380E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6242
2.0677 2.0677 1.8573 1.5490 1.2014 1.2014 0.7812 0.7812 1.1010 0.7059
0.7059 0.5609 0.5609 0.8105 0.8105 0.7808 0.7808 0.7174 0.6391 0.4723
0.4723 0.3523 0.3523 0.0578 0.1124 0.1124 0.3859 0.3675 0.1724 0.3218
0.1858 0.1970 0.2184 0.2184 0.2477 0.2477 0.3044 0.2972 0.2758 0.2758
0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.78546154
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404345.34531192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92248245
PAW double counting = 61140.66631984 -59519.04431106
entropy T*S EENTRO = -0.02970033
eigenvalues EBANDS = -2529.53272056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.18185915 eV
energy without entropy = -404.15215882 energy(sigma->0) = -404.17195904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.1081919E+00 (-0.2226646E-01)
number of electron 674.0000008 magnetization 24.9161307
augmentation part 199.8489835 magnetization 18.2938435
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.264108 electrons x Angstroem
Tr[quadrupol] -14391.596262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002041 eV
added-field ion interaction 17.177464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10901E+01 rms(broyden)= 0.10898E+01
rms(prec ) = 0.12139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6212
2.0334 2.0334 1.8623 1.5676 1.1940 1.1940 0.7804 0.7804 0.5154 0.5154
1.0730 0.7661 0.7661 0.8805 0.8805 0.7695 0.7695 0.7706 0.6686 0.3878
0.3878 0.4208 0.4208 0.0667 0.1270 0.1270 0.4134 0.3960 0.3654 0.1739
0.1881 0.1993 0.1993 0.1969 0.2457 0.2457 0.2845 0.2845 0.3048 0.3048
0.2646 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.82771544
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404337.18087324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01490302
PAW double counting = 61137.14344416 -59515.55102902
entropy T*S EENTRO = -0.03253042
eigenvalues EBANDS = -2524.90760188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.29005105 eV
energy without entropy = -404.25752063 energy(sigma->0) = -404.27920757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2181556E+00 (-0.2482750E-01)
number of electron 674.0000008 magnetization 24.8353830
augmentation part 199.9900492 magnetization 17.9918198
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.371377 electrons x Angstroem
Tr[quadrupol] -14390.849219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004035 eV
added-field ion interaction 17.505845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90393E+00 rms(broyden)= 0.90377E+00
rms(prec ) = 0.97235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
2.1869 2.1869 1.8869 1.5370 1.1466 1.1466 0.6058 0.6058 0.9616 0.9616
0.7870 0.7870 1.0257 0.6933 0.6933 0.7801 0.7801 0.8008 0.6399 0.5153
0.5153 0.0666 0.1200 0.1200 0.3497 0.3497 0.4123 0.3864 0.3864 0.3657
0.3117 0.3117 0.1745 0.1858 0.1946 0.1962 0.1962 0.3039 0.2440 0.2440
0.2689 0.2689 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.15410213
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404322.31140079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34718337
PAW double counting = 61106.70285748 -59485.14383448
entropy T*S EENTRO = -0.02671795
eigenvalues EBANDS = -2540.19000612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07189547 eV
energy without entropy = -404.04517752 energy(sigma->0) = -404.06298948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.6593220E-02 (-0.1816922E-01)
number of electron 674.0000008 magnetization 24.8261558
augmentation part 200.0232026 magnetization 17.8802705
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.473565 electrons x Angstroem
Tr[quadrupol] -14390.833380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006561 eV
added-field ion interaction 33.626260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98589E+00 rms(broyden)= 0.98564E+00
rms(prec ) = 0.10281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
2.2261 2.2261 1.8799 1.5378 1.1463 1.1463 1.1438 1.1438 0.6961 0.6961
1.0193 0.8403 0.8403 0.8033 0.8033 0.7557 0.5228 0.5228 0.5278 0.5278
0.5918 0.0157 0.0756 0.4715 0.3920 0.3920 0.4205 0.1112 0.3953 0.3683
0.1680 0.2109 0.2109 0.1917 0.1917 0.1947 0.3360 0.2532 0.2532 0.3060
0.3060 0.2691 0.2691 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.27199168
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404313.30685314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55691625
PAW double counting = 61044.48760354 -59422.90647835
entropy T*S EENTRO = -0.02579351
eigenvalues EBANDS = -2565.55179604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07848869 eV
energy without entropy = -404.05269517 energy(sigma->0) = -404.06989085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16548
total energy-change (2. order) : 0.1268983E+00 (-0.8491656E-03)
number of electron 674.0000008 magnetization 23.1195822
augmentation part 200.0550885 magnetization 16.1941754
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.509293 electrons x Angstroem
Tr[quadrupol] -14390.888837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007588 eV
added-field ion interaction 42.241439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10125E+01 rms(broyden)= 0.10124E+01
rms(prec ) = 0.10531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6186
1.9970 1.9970 1.8125 1.3362 1.3362 1.1073 1.1073 1.1840 0.6490 0.6490
0.9660 0.6639 0.6639 0.7505 0.7505 0.7463 0.6730 0.6730 0.4399 0.4399
0.1162 0.1162 0.0482 0.4089 0.3870 0.3593 0.3389 0.3389 0.3052 0.2950
0.2778 0.2234 0.2234 0.2385 0.2313 0.1718 0.1718 0.1784 0.1784 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.88614276
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404310.24943977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73389921
PAW double counting = 61036.69192047 -59415.11027020
entropy T*S EENTRO = -0.02591102
eigenvalues EBANDS = -2577.27385271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.95159036 eV
energy without entropy = -403.92567934 energy(sigma->0) = -403.94295336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1812297E+01 (-0.1059013E+00)
number of electron 674.0000008 magnetization 22.8584307
augmentation part 200.3955179 magnetization 17.1856008
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.593663 electrons x Angstroem
Tr[quadrupol] -14391.587690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010311 eV
added-field ion interaction 52.781671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15774E+01 rms(broyden)= 0.15759E+01
rms(prec ) = 0.16686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6123
1.9284 1.9284 1.7982 1.2838 1.2838 1.2185 1.2185 1.1565 0.6218 0.6218
0.9236 0.6909 0.6909 0.8143 0.7198 0.7198 0.7435 0.6102 0.4778 0.4778
0.5053 0.1090 0.1090 0.0463 0.3900 0.3682 0.3682 0.2910 0.2910 0.3148
0.2316 0.2316 0.1715 0.1715 0.1778 0.1778 0.1930 0.2801 0.2801 0.2514
0.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.42365252
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404319.30278041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87304362
PAW double counting = 60950.01686294 -59328.10476493
entropy T*S EENTRO = -0.03497602
eigenvalues EBANDS = -2580.03084609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.76388747 eV
energy without entropy = -405.72891146 energy(sigma->0) = -405.75222880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17919
total energy-change (2. order) : 0.9148559E+00 (-0.7667374E-01)
number of electron 674.0000008 magnetization 22.7543195
augmentation part 200.3107030 magnetization 17.0437911
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.586410 electrons x Angstroem
Tr[quadrupol] -14391.748902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010060 eV
added-field ion interaction 53.886479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14051E+01 rms(broyden)= 0.14043E+01
rms(prec ) = 0.14673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5989
1.7984 1.7984 1.8211 1.2554 1.2554 1.2129 1.2129 1.1575 0.6329 0.6329
0.9125 0.9125 0.7185 0.7185 0.7077 0.7077 0.7359 0.6093 0.4841 0.4841
0.0270 0.1066 0.1066 0.4725 0.1984 0.1984 0.3894 0.3521 0.3521 0.2977
0.2977 0.2497 0.2497 0.1708 0.1708 0.1938 0.1997 0.1997 0.3213 0.2999
0.2522 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.52871077
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404319.95353391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49117946
PAW double counting = 60939.86292476 -59317.97274860
entropy T*S EENTRO = -0.03157598
eigenvalues EBANDS = -2580.16990898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.84903158 eV
energy without entropy = -404.81745560 energy(sigma->0) = -404.83850625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17462
total energy-change (2. order) : 0.1773340E+00 (-0.1270159E-01)
number of electron 674.0000008 magnetization 22.8618544
augmentation part 200.3230948 magnetization 17.2153684
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.586059 electrons x Angstroem
Tr[quadrupol] -14391.727972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010048 eV
added-field ion interaction 53.854214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14227E+01 rms(broyden)= 0.14226E+01
rms(prec ) = 0.14857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5856
1.7608 1.7608 1.8211 1.2881 1.2881 1.1770 1.1770 1.1576 0.6319 0.6319
0.9162 0.9162 0.7114 0.7114 0.6925 0.6925 0.7392 0.6095 0.5041 0.5041
0.1407 0.1407 0.0741 0.0741 0.4617 0.0851 0.3941 0.3696 0.3696 0.2735
0.2735 0.2645 0.2645 0.1765 0.1765 0.2134 0.2134 0.1877 0.1938 0.3170
0.2983 0.2469 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.49645801
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404319.36746910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.65880318
PAW double counting = 60933.55609622 -59311.67918578
entropy T*S EENTRO = -0.03075080
eigenvalues EBANDS = -2580.70157022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.67169760 eV
energy without entropy = -404.64094680 energy(sigma->0) = -404.66144733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17511
total energy-change (2. order) :-0.1938922E+00 (-0.3361186E-01)
number of electron 674.0000008 magnetization 22.6884950
augmentation part 200.2947482 magnetization 16.9438868
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.581450 electrons x Angstroem
Tr[quadrupol] -14391.717721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009891 eV
added-field ion interaction 53.430706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13741E+01 rms(broyden)= 0.13741E+01
rms(prec ) = 0.14331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
1.9890 1.9890 1.8272 1.3018 1.3018 0.5596 1.1678 1.1678 1.1639 0.6072
0.6072 0.9096 0.8905 0.7479 0.7479 0.6495 0.6495 0.7568 0.5734 0.5019
0.5019 0.0126 0.4937 0.1191 0.1191 0.3804 0.3804 0.3891 0.3689 0.3689
0.2993 0.2993 0.3129 0.3129 0.1517 0.2169 0.2169 0.1728 0.1821 0.1821
0.1939 0.2292 0.2624 0.2801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.07310741
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404318.68005133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47467596
PAW double counting = 60941.90757124 -59320.02669985
entropy T*S EENTRO = -0.03147397
eigenvalues EBANDS = -2580.97864019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.86558983 eV
energy without entropy = -404.83411586 energy(sigma->0) = -404.85509851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2516162E+00 (-0.1451582E+00)
number of electron 674.0000008 magnetization 22.7182719
augmentation part 200.2206428 magnetization 17.0306636
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.481326 electrons x Angstroem
Tr[quadrupol] -14392.027828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006778 eV
added-field ion interaction 44.230097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12204E+01 rms(broyden)= 0.12201E+01
rms(prec ) = 0.12580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5847
2.0251 1.0687 1.3418 1.3418 0.6735 0.6735 1.2892 1.1202 1.1163 1.1163
0.8205 0.8205 0.8221 0.7223 0.7223 0.6851 0.6851 0.5463 0.5463 0.5835
0.0165 0.1127 0.1127 0.4053 0.4053 0.3691 0.2805 0.2805 0.3176 0.3176
0.1275 0.2368 0.2368 0.2681 0.1680 0.1680 0.2455 0.2112 0.1987 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.87561174
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404323.83165796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71352810
PAW double counting = 60989.52287607 -59367.58671654
entropy T*S EENTRO = -0.03142814
eigenvalues EBANDS = -2566.17534021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.11720605 eV
energy without entropy = -405.08577791 energy(sigma->0) = -405.10673000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1024991E+01 (-0.2613857E+00)
number of electron 674.0000008 magnetization 21.9837648
augmentation part 199.9224167 magnetization 16.4927069
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.211411 electrons x Angstroem
Tr[quadrupol] -14394.310910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001308 eV
added-field ion interaction 19.427020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10066E+01 rms(broyden)= 0.10041E+01
rms(prec ) = 0.10261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5764
1.9462 0.7494 1.3476 1.3476 1.4854 0.6687 0.6687 0.8791 0.8791 1.1530
1.0927 1.0927 0.8126 0.8126 0.8235 0.5239 0.5239 0.6033 0.6033 0.0537
0.5805 0.0498 0.0498 0.4230 0.4230 0.3818 0.3818 0.1180 0.3534 0.2473
0.2473 0.2981 0.2981 0.1717 0.1717 0.1972 0.1972 0.1985 0.2693 0.2542
0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.07800516
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404362.52431554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96900723
PAW double counting = 61206.21658272 -59584.08352476
entropy T*S EENTRO = -0.03250717
eigenvalues EBANDS = -2502.16136585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.14219733 eV
energy without entropy = -406.10969016 energy(sigma->0) = -406.13136161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.6542688E+00 (-0.4346253E-01)
number of electron 674.0000008 magnetization 22.0600059
augmentation part 199.6872306 magnetization 16.2658798
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.077617 electrons x Angstroem
Tr[quadrupol] -14395.426895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction 7.132396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10501E+01 rms(broyden)= 0.10497E+01
rms(prec ) = 0.11163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5808
1.8233 1.8233 1.3632 1.3632 1.2068 0.9361 0.9361 1.0875 1.0875 0.5216
0.5216 0.6174 0.6174 0.8364 0.8364 0.8172 0.6105 0.6105 0.5607 0.4232
0.4232 0.4616 0.4616 0.0625 0.0625 0.3914 0.3914 0.1052 0.3538 0.3247
0.2942 0.2942 0.2890 0.1874 0.1874 0.2650 0.2427 0.2427 0.2037 0.2037
0.1726 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.78451246
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404390.04283288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79465917
PAW double counting = 61269.42326202 -59647.34410915
entropy T*S EENTRO = -0.03048893
eigenvalues EBANDS = -2462.77738974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.79646616 eV
energy without entropy = -406.76597723 energy(sigma->0) = -406.78630318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1061834E+00 (-0.3725094E-01)
number of electron 674.0000008 magnetization 22.0195927
augmentation part 199.4716142 magnetization 16.3547321
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.024897 electrons x Angstroem
Tr[quadrupol] -14395.798164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 2.362165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11666E+01 rms(broyden)= 0.11660E+01
rms(prec ) = 0.12789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5695
1.7943 1.7943 1.4880 1.4880 0.6469 0.6469 0.9527 0.9527 1.1904 1.0951
1.0951 0.8321 0.8321 0.4180 0.4180 0.8127 0.1343 0.6181 0.6181 0.3949
0.3949 0.5477 0.4451 0.4451 0.0620 0.0620 0.3979 0.3979 0.3548 0.3240
0.3026 0.3026 0.1375 0.1461 0.1697 0.1697 0.1756 0.2030 0.2030 0.2789
0.2640 0.2412 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01443953
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404396.69745926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36448698
PAW double counting = 61304.59118667 -59682.52533239
entropy T*S EENTRO = -0.03446686
eigenvalues EBANDS = -2451.79905836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.69028279 eV
energy without entropy = -406.65581593 energy(sigma->0) = -406.67879384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16466
total energy-change (2. order) :-0.1154490E+00 (-0.9432021E-03)
number of electron 674.0000008 magnetization 21.9119335
augmentation part 199.4895868 magnetization 16.3414998
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.021989 electrons x Angstroem
Tr[quadrupol] -14395.884865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 2.086269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11599E+01 rms(broyden)= 0.11598E+01
rms(prec ) = 0.12676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5645
1.7738 1.7738 1.6006 1.6006 0.7168 0.7168 0.9986 0.9986 1.0559 1.0559
1.0688 0.8776 0.8776 0.7708 0.2281 0.2281 0.6073 0.6073 0.3183 0.3183
0.5473 0.4365 0.4365 0.3404 0.3404 0.0145 0.4778 0.0750 0.1388 0.1388
0.3887 0.3887 0.3470 0.2992 0.2992 0.1688 0.1753 0.1974 0.1974 0.2115
0.2275 0.2788 0.2602 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73854701
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404398.40339349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26417569
PAW double counting = 61305.39120592 -59683.32005517
entropy T*S EENTRO = -0.03586939
eigenvalues EBANDS = -2449.83626329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.80573182 eV
energy without entropy = -406.76986243 energy(sigma->0) = -406.79377535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16261
total energy-change (2. order) :-0.1023058E+00 (-0.1044808E-02)
number of electron 674.0000008 magnetization 22.6515403
augmentation part 199.4620963 magnetization 17.0972201
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.009014 electrons x Angstroem
Tr[quadrupol] -14396.112414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.855178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11767E+01 rms(broyden)= 0.11767E+01
rms(prec ) = 0.12913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5602
2.0790 1.5199 1.5199 1.2715 1.2715 0.6345 0.6345 0.7115 0.7115 0.9490
0.9490 0.8574 0.8574 0.6754 0.6754 0.1918 0.6665 0.0448 0.4994 0.4994
0.5244 0.3239 0.3239 0.1927 0.1927 0.4026 0.0823 0.3552 0.3219 0.3219
0.2678 0.2678 0.2478 0.1902 0.1902 0.2225 0.2225 0.1665 0.1972 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.79711198
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404405.62552687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30255064
PAW double counting = 61311.19792389 -59689.13138793
entropy T*S EENTRO = -0.03552295
eigenvalues EBANDS = -2439.80910728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.90803764 eV
energy without entropy = -406.87251469 energy(sigma->0) = -406.89619665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.8117314E+00 (-0.1838526E-01)
number of electron 674.0000008 magnetization 22.5655851
augmentation part 199.3852302 magnetization 17.1417086
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.025419 electrons x Angstroem
Tr[quadrupol] -14396.081569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 2.411666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12563E+01 rms(broyden)= 0.12563E+01
rms(prec ) = 0.13804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5499
2.0753 1.5107 1.5107 1.2442 1.2442 0.6720 0.6720 0.6198 0.6198 0.9438
0.9438 0.8325 0.8325 0.7280 0.7280 0.1591 0.1591 0.6656 0.5278 0.4897
0.4897 0.3746 0.3746 0.2029 0.2029 0.0718 0.0718 0.4023 0.3325 0.3211
0.3211 0.2917 0.2665 0.2458 0.1726 0.1861 0.1861 0.2292 0.2094 0.2094
0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.06393975
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404404.58188877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75732304
PAW double counting = 61322.56790481 -59700.58475946
entropy T*S EENTRO = -0.03209960
eigenvalues EBANDS = -2443.68264694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.09630627 eV
energy without entropy = -406.06420667 energy(sigma->0) = -406.08560640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17897
total energy-change (2. order) : 0.3030528E+00 (-0.1013305E-01)
number of electron 674.0000008 magnetization 22.6449414
augmentation part 199.3613234 magnetization 17.3922208
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.039332 electrons x Angstroem
Tr[quadrupol] -14395.771675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 3.731640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13052E+01 rms(broyden)= 0.13052E+01
rms(prec ) = 0.14336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5688
2.0874 1.4373 1.4373 1.0962 1.0962 0.5988 0.5988 1.2106 1.1859 0.9312
0.9312 0.9313 0.9313 0.7488 0.3691 0.3691 0.6797 0.6139 0.6139 0.4172
0.4172 0.4558 0.4558 0.0143 0.2172 0.2172 0.4020 0.0746 0.3464 0.3230
0.3230 0.2978 0.2485 0.2485 0.1876 0.1876 0.2300 0.2146 0.1930 0.1930
0.1736 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38388716
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404398.00551602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76079495
PAW double counting = 61318.38775442 -59696.40751949
entropy T*S EENTRO = -0.03071132
eigenvalues EBANDS = -2451.27786406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.79325347 eV
energy without entropy = -405.76254214 energy(sigma->0) = -405.78301636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15808
total energy-change (2. order) : 0.8804363E-02 (-0.4585201E-03)
number of electron 674.0000008 magnetization 22.7519220
augmentation part 199.3523935 magnetization 17.4810625
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.028219 electrons x Angstroem
Tr[quadrupol] -14395.910003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 2.677253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13044E+01 rms(broyden)= 0.13044E+01
rms(prec ) = 0.14339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5728
2.0680 1.1753 1.1753 1.4478 1.4478 0.6086 0.6086 1.2141 1.2141 1.1809
0.9346 0.9346 0.7207 0.7207 0.7712 0.5345 0.5345 0.5946 0.5946 0.3688
0.3688 0.4969 0.4969 0.0584 0.0584 0.0606 0.4053 0.2167 0.2167 0.3732
0.3289 0.3289 0.2719 0.2295 0.2295 0.2453 0.2453 0.1666 0.1725 0.1922
0.1922 0.2121 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32952224
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404401.83111599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85778615
PAW double counting = 61321.80747371 -59699.82284172
entropy T*S EENTRO = -0.03123284
eigenvalues EBANDS = -2446.48996154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.78444910 eV
energy without entropy = -405.75321626 energy(sigma->0) = -405.77403815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17677
total energy-change (2. order) : 0.2807217E+00 (-0.5524232E-02)
number of electron 674.0000008 magnetization 23.6261499
augmentation part 199.7036389 magnetization 17.6205474
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.096436 electrons x Angstroem
Tr[quadrupol] -14395.358302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 9.149419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11308E+01 rms(broyden)= 0.11298E+01
rms(prec ) = 0.11937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5852
1.8214 1.8214 1.5692 1.5692 1.2874 1.2874 0.5595 1.2101 1.2101 0.9423
0.9423 0.5788 0.5788 0.7703 0.5610 0.5610 0.6359 0.6359 0.5898 0.5898
0.2136 0.2136 0.0086 0.4628 0.4628 0.0745 0.4149 0.2302 0.2302 0.3728
0.3345 0.3345 0.2439 0.2439 0.2817 0.1733 0.1857 0.1857 0.2443 0.2443
0.2018 0.2018 0.1967 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.80143953
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404385.82620257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85477487
PAW double counting = 61322.05707209 -59700.08115885
entropy T*S EENTRO = -0.03026730
eigenvalues EBANDS = -2468.67530604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.50372738 eV
energy without entropy = -405.47346008 energy(sigma->0) = -405.49363828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1501766E+01 (-0.2030948E+00)
number of electron 674.0000008 magnetization 23.3920502
augmentation part 199.7832161 magnetization 17.2012919
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.214418 electrons x Angstroem
Tr[quadrupol] -14393.981609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001345 eV
added-field ion interaction 20.343057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13344E+01 rms(broyden)= 0.13343E+01
rms(prec ) = 0.13981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5597
2.0870 0.6290 1.4081 1.3474 1.3474 1.1739 1.1739 1.0246 1.0246 0.7677
0.7677 0.8214 0.8214 0.4787 0.4787 0.6302 0.0160 0.5500 0.5500 0.2535
0.2535 0.1668 0.1668 0.4131 0.4131 0.1006 0.3936 0.3646 0.3646 0.1783
0.1783 0.2916 0.2916 0.1694 0.1764 0.1905 0.2494 0.2301 0.2316 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.99400497
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404349.56371956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52944990
PAW double counting = 61371.48779336 -59749.44919718
entropy T*S EENTRO = -0.03165854
eigenvalues EBANDS = -2515.36455542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.00196156 eV
energy without entropy = -403.97030302 energy(sigma->0) = -403.99140872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1096124E+01 (-0.3730458E-01)
number of electron 674.0000008 magnetization 23.8932599
augmentation part 199.7691042 magnetization 17.5803104
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.167802 electrons x Angstroem
Tr[quadrupol] -14394.694922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000824 eV
added-field ion interaction 15.920393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12996E+01 rms(broyden)= 0.12996E+01
rms(prec ) = 0.13615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5502
1.9816 1.4388 1.3864 1.3864 1.1847 1.1847 0.4900 0.9917 0.9917 0.7911
0.7911 0.8252 0.8252 0.0893 0.6360 0.4724 0.4724 0.5520 0.5520 0.2046
0.2046 0.2471 0.2471 0.4135 0.4135 0.3780 0.3780 0.3587 0.1564 0.1564
0.1516 0.1516 0.1704 0.1775 0.1952 0.1952 0.2846 0.2846 0.2310 0.2404
0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.57186168
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404360.94106348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06992495
PAW double counting = 61379.31328589 -59757.15467121
entropy T*S EENTRO = -0.03314824
eigenvalues EBANDS = -2500.32019619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.09808571 eV
energy without entropy = -405.06493746 energy(sigma->0) = -405.08703629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.5824976E+00 (-0.3452061E-01)
number of electron 674.0000008 magnetization 24.8046504
augmentation part 199.8011376 magnetization 18.1468783
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.236207 electrons x Angstroem
Tr[quadrupol] -14394.184295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001632 eV
added-field ion interaction 22.410285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13362E+01 rms(broyden)= 0.13362E+01
rms(prec ) = 0.13976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5525
2.1025 1.4051 1.4051 1.4170 1.1791 1.1791 0.7465 0.7465 0.9349 0.9349
0.8228 0.8228 0.5748 0.5748 0.5474 0.5474 0.6335 0.1218 0.1218 0.5445
0.5445 0.2503 0.2503 0.1109 0.1109 0.4221 0.4221 0.3745 0.3745 0.3790
0.1799 0.1799 0.2832 0.2832 0.1713 0.1763 0.1960 0.1960 0.1868 0.2751
0.2383 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.06094515
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404347.17286931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51681229
PAW double counting = 61391.35769110 -59769.18693471
entropy T*S EENTRO = -0.03367495
eigenvalues EBANDS = -2520.45347858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.51558812 eV
energy without entropy = -404.48191317 energy(sigma->0) = -404.50436314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17795
total energy-change (2. order) : 0.9809895E+00 (-0.3632844E-01)
number of electron 674.0000008 magnetization 24.3000559
augmentation part 199.8488052 magnetization 17.2471783
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.314410 electrons x Angstroem
Tr[quadrupol] -14393.339110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002892 eV
added-field ion interaction 29.829865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14012E+01 rms(broyden)= 0.14012E+01
rms(prec ) = 0.14595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5624
2.0943 1.4096 1.4096 1.0480 1.0480 1.4194 1.1747 1.1747 1.0840 1.0840
0.8065 0.8065 0.6417 0.6417 0.6383 0.4684 0.4684 0.5469 0.5469 0.1267
0.1267 0.2681 0.2681 0.0116 0.4240 0.4240 0.3755 0.3755 0.3290 0.3290
0.1214 0.1214 0.2964 0.2749 0.2043 0.2043 0.2443 0.2403 0.1625 0.1721
0.1932 0.1932 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.47926602
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404324.39148739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23384740
PAW double counting = 61400.62209646 -59778.43193112
entropy T*S EENTRO = -0.03376619
eigenvalues EBANDS = -2550.40854470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.53459863 eV
energy without entropy = -403.50083243 energy(sigma->0) = -403.52334323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17671
total energy-change (2. order) :-0.1703851E-01 (-0.1099315E-01)
number of electron 674.0000008 magnetization 23.8829962
augmentation part 199.8209574 magnetization 17.1243339
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.263946 electrons x Angstroem
Tr[quadrupol] -14393.817598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002038 eV
added-field ion interaction 25.042071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13830E+01 rms(broyden)= 0.13830E+01
rms(prec ) = 0.14432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5776
2.0862 1.1711 1.1711 1.4842 1.4842 1.4419 1.1947 1.1947 1.1548 1.1548
0.7397 0.7397 0.7871 0.7871 0.6391 0.4643 0.4643 0.5590 0.5590 0.1708
0.1708 0.0127 0.0495 0.2968 0.2968 0.3396 0.3396 0.4177 0.4177 0.3727
0.3727 0.1690 0.1690 0.3389 0.2808 0.2667 0.2667 0.1665 0.1730 0.1948
0.1948 0.1855 0.2320 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.69232495
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404338.48378708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20333178
PAW double counting = 61408.21669202 -59786.03979272
entropy T*S EENTRO = -0.03359096
eigenvalues EBANDS = -2531.50273603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.55163714 eV
energy without entropy = -403.51804618 energy(sigma->0) = -403.54044015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17582
total energy-change (2. order) : 0.1950069E+00 (-0.8216561E-02)
number of electron 674.0000008 magnetization 29.0700580
augmentation part 199.8044894 magnetization 22.5618591
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.212290 electrons x Angstroem
Tr[quadrupol] -14394.265363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001318 eV
added-field ion interaction 20.141208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13896E+01 rms(broyden)= 0.13896E+01
rms(prec ) = 0.14505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5467
1.6082 0.8765 0.8765 1.3378 1.3378 1.2511 1.2511 0.9595 0.9595 0.9209
0.8128 0.8128 0.6966 0.6966 0.4958 0.4958 0.2873 0.2873 0.5412 0.5412
0.0835 0.0835 0.1592 0.1592 0.4809 0.4261 0.4261 0.2002 0.2002 0.3087
0.3087 0.2710 0.2710 0.2734 0.2169 0.2169 0.1719 0.1725 0.1851 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.79218197
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404351.06198241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34294078
PAW double counting = 61423.41595156 -59801.28605960
entropy T*S EENTRO = -0.03332367
eigenvalues EBANDS = -2513.92225975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.35663023 eV
energy without entropy = -403.32330656 energy(sigma->0) = -403.34552234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.6928062E+01 (-0.2156285E+01)
number of electron 674.0000008 magnetization 31.3830506
augmentation part 201.1811330 magnetization 23.3473156
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.862015 electrons x Angstroem
Tr[quadrupol] -14387.419798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021739 eV
added-field ion interaction 79.212442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17644E+01 rms(broyden)= 0.17603E+01
rms(prec ) = 0.18688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5455
1.6484 1.4269 1.4269 0.7686 0.7686 1.2427 1.2427 1.2428 0.9718 0.9718
0.7274 0.7274 0.6347 0.6347 0.5713 0.5713 0.6107 0.6107 0.2510 0.2510
0.0843 0.0843 0.4698 0.4357 0.4357 0.2055 0.2055 0.1515 0.1515 0.3117
0.3117 0.2823 0.2769 0.2684 0.2378 0.2378 0.2080 0.1723 0.1723 0.1867
0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.84299562
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404189.38064095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74993775
PAW double counting = 61117.72762526 -59495.57081250
entropy T*S EENTRO = -0.00910991
eigenvalues EBANDS = -2732.18448428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.42856811 eV
energy without entropy = -396.41945820 energy(sigma->0) = -396.42553147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1464009E+02 (-0.1343642E+01)
number of electron 674.0000008 magnetization 30.6015082
augmentation part 201.3156788 magnetization 22.2316650
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.013517 electrons x Angstroem
Tr[quadrupol] -14386.200019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030052 eV
added-field ion interaction 102.206124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21856E+01 rms(broyden)= 0.21853E+01
rms(prec ) = 0.22908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5452
1.6207 1.6207 1.6284 1.2446 1.2446 1.2033 0.6980 0.6980 0.9969 0.9969
0.2676 0.2676 0.7811 0.7811 0.6422 0.6422 0.5496 0.5496 0.2462 0.2462
0.4534 0.4534 0.4991 0.4478 0.4478 0.0747 0.0747 0.3278 0.3278 0.3101
0.2105 0.2105 0.2641 0.2641 0.2413 0.2413 0.2040 0.2040 0.1998 0.1666
0.1733 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1455.82836520
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404150.01311857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.04621972
PAW double counting = 61149.33636060 -59526.78966002
entropy T*S EENTRO = -0.00126702
eigenvalues EBANDS = -2789.59130198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78848117 eV
energy without entropy = -381.78721415 energy(sigma->0) = -381.78805883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.4153551E+01 (-0.2416634E+00)
number of electron 674.0000008 magnetization 30.6182595
augmentation part 201.2468931 magnetization 22.4037516
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.949684 electrons x Angstroem
Tr[quadrupol] -14386.905016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026386 eV
added-field ion interaction 98.602517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20885E+01 rms(broyden)= 0.20885E+01
rms(prec ) = 0.21914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5529
1.6463 1.6463 1.6355 1.2595 1.2595 1.2090 0.8264 0.8264 0.9514 0.9514
0.7366 0.7366 0.2837 0.2837 0.7640 0.7640 0.5499 0.5499 0.5758 0.5758
0.3167 0.3167 0.4859 0.0819 0.0819 0.4053 0.4053 0.1583 0.1583 0.2231
0.2231 0.3160 0.3160 0.3125 0.2661 0.2661 0.2478 0.2478 0.1661 0.1958
0.1958 0.1810 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1452.22842420
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404169.07284487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.27108368
PAW double counting = 61174.92306501 -59552.49186049
entropy T*S EENTRO = 0.00050659
eigenvalues EBANDS = -2768.19632696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.94203195 eV
energy without entropy = -385.94253854 energy(sigma->0) = -385.94220081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16292
total energy-change (2. order) : 0.9315368E-01 (-0.1445929E-02)
number of electron 674.0000008 magnetization 30.6568737
augmentation part 201.2398931 magnetization 22.4526353
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.951224 electrons x Angstroem
Tr[quadrupol] -14386.909164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026471 eV
added-field ion interaction 98.762469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20834E+01 rms(broyden)= 0.20834E+01
rms(prec ) = 0.21859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5412
1.6010 1.6010 1.6033 1.2791 1.2791 1.2159 0.8022 0.8022 0.9350 0.9350
0.2980 0.2980 0.7474 0.7474 0.8182 0.6399 0.6224 0.6224 0.3430 0.3430
0.5442 0.5442 0.4870 0.4001 0.4001 0.1284 0.1284 0.1049 0.1049 0.3196
0.3196 0.3095 0.1325 0.1992 0.1992 0.2642 0.2642 0.2435 0.2435 0.2060
0.2060 0.1870 0.1720 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1452.38829066
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404168.95637488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.35997484
PAW double counting = 61177.33842527 -59554.90690041
entropy T*S EENTRO = 0.00051096
eigenvalues EBANDS = -2768.46872561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.84887827 eV
energy without entropy = -385.84938923 energy(sigma->0) = -385.84904859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13797
total energy-change (2. order) : 0.8383830E-01 (-0.2621204E-03)
number of electron 674.0000008 magnetization 31.2709435
augmentation part 201.2408283 magnetization 23.0674654
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.950907 electrons x Angstroem
Tr[quadrupol] -14386.930146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026454 eV
added-field ion interaction 98.729493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20886E+01 rms(broyden)= 0.20886E+01
rms(prec ) = 0.21908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5348
1.4773 1.3389 1.3389 1.2803 1.0781 1.0781 0.9587 0.9587 0.5909 0.5909
0.9939 0.9939 0.7161 0.7161 0.1023 0.1023 0.5379 0.5379 0.5162 0.5162
0.1166 0.1166 0.2646 0.2646 0.4348 0.2514 0.2514 0.3538 0.3538 0.2568
0.2568 0.1656 0.1717 0.1847 0.1847 0.3122 0.2252 0.2864 0.2589 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1452.35533153
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404169.27164504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.41386469
PAW double counting = 61180.63992988 -59558.20685671
entropy T*S EENTRO = 0.00067073
eigenvalues EBANDS = -2768.09225595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.76503997 eV
energy without entropy = -385.76571070 energy(sigma->0) = -385.76526355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.8981195E+01 (-0.3829650E+00)
number of electron 674.0000008 magnetization 31.5060340
augmentation part 201.3531365 magnetization 23.1329983
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.823424 electrons x Angstroem
Tr[quadrupol] -14386.381633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019836 eV
added-field ion interaction 87.950220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22105E+01 rms(broyden)= 0.22103E+01
rms(prec ) = 0.23172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5295
1.3097 1.3097 1.2877 1.2877 1.0677 1.0677 0.9507 0.9507 1.1500 0.6309
0.6309 1.0250 0.7154 0.7154 0.6179 0.5290 0.5290 0.1376 0.1376 0.2308
0.2308 0.5360 0.0674 0.0674 0.4431 0.3234 0.3234 0.3501 0.3501 0.3059
0.3059 0.1703 0.1703 0.1706 0.1874 0.2033 0.2093 0.2284 0.2584 0.2584
0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.58267602
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404154.25524540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.56485103
PAW double counting = 61235.81535910 -59613.26214621
entropy T*S EENTRO = -0.00808880
eigenvalues EBANDS = -2769.61717130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.78384466 eV
energy without entropy = -376.77575586 energy(sigma->0) = -376.78114840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.3441276E+01 (-0.4386612E-01)
number of electron 674.0000008 magnetization 30.4271784
augmentation part 201.4033685 magnetization 22.0985505
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.891093 electrons x Angstroem
Tr[quadrupol] -14386.689514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023230 eV
added-field ion interaction 95.177983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23407E+01 rms(broyden)= 0.23407E+01
rms(prec ) = 0.24345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5419
1.3589 1.3589 0.5858 0.5858 1.0055 1.0055 1.3516 1.3038 1.0856 1.0856
1.0841 1.0841 0.7713 0.7713 0.1766 0.1766 0.6608 0.5580 0.5580 0.3094
0.3094 0.0510 0.0510 0.4088 0.4088 0.4789 0.4426 0.2325 0.2325 0.3513
0.3513 0.1683 0.1727 0.1784 0.1887 0.2215 0.2725 0.2725 0.3020 0.2518
0.2649 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1448.80704476
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404153.23479340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07776648
PAW double counting = 61292.84398640 -59670.30740867
entropy T*S EENTRO = -0.00615313
eigenvalues EBANDS = -2776.91893246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.34256912 eV
energy without entropy = -373.33641600 energy(sigma->0) = -373.34051808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.9766758E+01 (-0.2295283E+00)
number of electron 674.0000008 magnetization 30.4035488
augmentation part 200.8428104 magnetization 21.9793430
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.791958 electrons x Angstroem
Tr[quadrupol] -14387.410675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018349 eV
added-field ion interaction 79.863507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15943E+01 rms(broyden)= 0.15935E+01
rms(prec ) = 0.16406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5301
1.3676 1.3676 1.2711 1.2711 1.1878 1.1878 1.1023 1.1023 0.8932 0.8932
0.5936 0.5936 0.7387 0.7313 0.7313 0.5884 0.5884 0.1057 0.4303 0.4303
0.4776 0.3158 0.3158 0.1594 0.1594 0.0486 0.0486 0.4358 0.3436 0.3436
0.2817 0.2817 0.3019 0.2776 0.2647 0.2647 0.1595 0.1595 0.2307 0.2086
0.1724 0.1787 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.49745062
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404184.28868304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.68339573
PAW double counting = 61283.52057395 -59661.16521278
entropy T*S EENTRO = -0.01232322
eigenvalues EBANDS = -2732.74044938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10932720 eV
energy without entropy = -383.09700399 energy(sigma->0) = -383.10521946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17602
total energy-change (2. order) :-0.4241741E+00 (-0.4632519E-02)
number of electron 674.0000008 magnetization 31.0025228
augmentation part 200.9419207 magnetization 22.4200124
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.804871 electrons x Angstroem
Tr[quadrupol] -14387.281821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018952 eV
added-field ion interaction 78.764251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16577E+01 rms(broyden)= 0.16577E+01
rms(prec ) = 0.17151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5357
0.6174 0.6174 1.3997 1.3997 1.3059 1.3059 1.1534 1.1534 1.1543 1.1543
0.4394 0.8295 0.8295 0.7140 0.6228 0.6228 0.6537 0.6537 0.3447 0.3447
0.1983 0.1983 0.0411 0.0411 0.4248 0.4248 0.4921 0.4657 0.3615 0.1461
0.3119 0.3119 0.3149 0.3149 0.2040 0.2040 0.1727 0.1779 0.1779 0.2647
0.2647 0.2760 0.2238 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.39759149
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404180.05376391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.37371504
PAW double counting = 61271.46646612 -59649.11331578
entropy T*S EENTRO = -0.01210732
eigenvalues EBANDS = -2735.98800780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53350127 eV
energy without entropy = -383.52139395 energy(sigma->0) = -383.52946550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1319689E+01 (-0.4385852E-01)
number of electron 674.0000008 magnetization 31.5698394
augmentation part 201.2513858 magnetization 22.8947530
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.924501 electrons x Angstroem
Tr[quadrupol] -14386.551730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025005 eV
added-field ion interaction 95.987858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20335E+01 rms(broyden)= 0.20332E+01
rms(prec ) = 0.21248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5041
1.4631 1.4631 0.5862 0.5862 1.0704 1.0704 1.1126 1.1126 0.7301 0.7301
0.9147 0.5551 0.5551 0.1285 0.1285 0.6202 0.6202 0.6483 0.5855 0.5855
0.0072 0.0528 0.4145 0.4145 0.2285 0.2285 0.1288 0.3700 0.3700 0.1706
0.1788 0.1877 0.2828 0.2828 0.3035 0.2381 0.2381 0.2599 0.2599 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1449.61514582
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404149.71819008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.12884215
PAW double counting = 61212.96006234 -59590.50667594
entropy T*S EENTRO = -0.01445938
eigenvalues EBANDS = -2784.07445827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21381247 eV
energy without entropy = -382.19935309 energy(sigma->0) = -382.20899267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.7188211E+00 (-0.1896248E-01)
number of electron 674.0000008 magnetization 31.1512317
augmentation part 201.2581732 magnetization 22.4345194
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.929137 electrons x Angstroem
Tr[quadrupol] -14386.868115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025256 eV
added-field ion interaction 99.241434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20742E+01 rms(broyden)= 0.20742E+01
rms(prec ) = 0.21646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5116
1.5184 1.5184 0.7032 0.7032 1.0284 1.0284 1.1004 1.1004 0.6612 0.6612
0.9149 0.7060 0.7060 0.6114 0.6114 0.0750 0.1214 0.1214 0.5986 0.5986
0.5709 0.0306 0.4428 0.4428 0.2773 0.2773 0.3606 0.3606 0.3828 0.1436
0.1704 0.1788 0.1809 0.2596 0.2596 0.2154 0.2511 0.2511 0.2567 0.2864
0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1452.86847061
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404149.33911062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.53883099
PAW double counting = 61233.30317100 -59610.81598647
entropy T*S EENTRO = -0.01537991
eigenvalues EBANDS = -2787.43090785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.49499135 eV
energy without entropy = -381.47961144 energy(sigma->0) = -381.48986471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.7384659E+01 (-0.5065487E+00)
number of electron 674.0000008 magnetization 31.6910797
augmentation part 201.0205351 magnetization 22.5425946
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.864866 electrons x Angstroem
Tr[quadrupol] -14387.790956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021883 eV
added-field ion interaction 92.376604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17388E+01 rms(broyden)= 0.17386E+01
rms(prec ) = 0.18086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5129
1.5185 1.5185 0.7056 0.7056 1.1152 1.1152 1.1078 1.1078 0.6260 0.6260
0.9207 0.7597 0.7597 0.0823 0.1442 0.1442 0.6113 0.5783 0.5783 0.5517
0.5517 0.4664 0.4664 0.0276 0.3378 0.3378 0.3603 0.3603 0.3868 0.1708
0.1708 0.1729 0.1789 0.1899 0.2936 0.2674 0.2674 0.2229 0.2749 0.2546
0.2546 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1446.00701362
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404175.55364087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.82115566
PAW double counting = 61202.43227945 -59580.09015564
entropy T*S EENTRO = -0.01235551
eigenvalues EBANDS = -2756.87986754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.87964993 eV
energy without entropy = -388.86729442 energy(sigma->0) = -388.87553143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1088344E+00 (-0.8897746E-01)
number of electron 674.0000008 magnetization 31.6891617
augmentation part 200.7669250 magnetization 21.5617927
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.824551 electrons x Angstroem
Tr[quadrupol] -14388.415261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019890 eV
added-field ion interaction 88.070619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16611E+01 rms(broyden)= 0.16607E+01
rms(prec ) = 0.16970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5110
1.5105 1.5105 0.7271 0.7271 1.1148 1.1148 1.1165 1.1165 0.6806 0.6806
0.9696 0.7081 0.7081 0.1336 0.5149 0.5149 0.5535 0.5535 0.6014 0.5797
0.5797 0.1711 0.1711 0.3438 0.3438 0.0380 0.0542 0.3731 0.3731 0.3678
0.1877 0.1877 0.1678 0.1795 0.1889 0.2835 0.2835 0.2933 0.2263 0.2754
0.2477 0.2477 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.70302119
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404192.31394745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.73399903
PAW double counting = 61220.23454068 -59597.92671217
entropy T*S EENTRO = -0.01194394
eigenvalues EBANDS = -2735.58569377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.77081553 eV
energy without entropy = -388.75887159 energy(sigma->0) = -388.76683421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16698
total energy-change (2. order) :-0.3719417E-01 (-0.2608332E-02)
number of electron 674.0000008 magnetization 32.0871187
augmentation part 200.7578714 magnetization 21.9490774
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.824266 electrons x Angstroem
Tr[quadrupol] -14388.417017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019877 eV
added-field ion interaction 88.040162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16787E+01 rms(broyden)= 0.16787E+01
rms(prec ) = 0.17151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5101
1.5324 1.5324 0.8424 0.8424 1.1291 1.1291 1.1738 1.1738 0.7083 0.7083
0.8760 0.7551 0.7551 0.7110 0.5520 0.5520 0.5647 0.5647 0.4369 0.4369
0.0963 0.1942 0.1942 0.3558 0.3558 0.0107 0.0822 0.0822 0.3799 0.3799
0.1570 0.1643 0.1743 0.1743 0.3325 0.2050 0.2856 0.2856 0.2960 0.2284
0.2768 0.2574 0.2574 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.67257774
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404192.37842394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.70168489
PAW double counting = 61220.11178074 -59597.80735917
entropy T*S EENTRO = -0.01211966
eigenvalues EBANDS = -2735.49207119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.80800970 eV
energy without entropy = -388.79589004 energy(sigma->0) = -388.80396981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1500912E+01 (-0.2999201E-01)
number of electron 674.0000008 magnetization 31.1151152
augmentation part 200.8155890 magnetization 20.8974327
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.783049 electrons x Angstroem
Tr[quadrupol] -14388.335400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017938 eV
added-field ion interaction 83.637703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17662E+01 rms(broyden)= 0.17661E+01
rms(prec ) = 0.18108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4893
1.3392 1.3392 1.2479 0.6645 0.6645 1.1253 0.9746 0.9746 0.7334 0.7334
0.7412 0.7412 0.6809 0.1038 0.1038 0.5827 0.5827 0.3740 0.3740 0.4397
0.4397 0.0253 0.3888 0.3888 0.4317 0.1705 0.1705 0.1243 0.1896 0.1896
0.1716 0.2766 0.2766 0.2924 0.2924 0.2948 0.1963 0.2573 0.2364 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.27205677
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404194.14775347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.26169897
PAW double counting = 61239.21561936 -59616.82926827
entropy T*S EENTRO = -0.01392633
eigenvalues EBANDS = -2729.46144523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.30709732 eV
energy without entropy = -387.29317098 energy(sigma->0) = -387.30245520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.8923979E+00 (-0.4909529E-01)
number of electron 674.0000008 magnetization 30.4602095
augmentation part 201.1888179 magnetization 21.7109841
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.802738 electrons x Angstroem
Tr[quadrupol] -14387.935305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018852 eV
added-field ion interaction 85.740769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18577E+01 rms(broyden)= 0.18572E+01
rms(prec ) = 0.19481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4870
1.3179 1.3179 1.2532 1.1153 0.6924 0.6924 0.9376 0.9376 0.7558 0.7558
0.8250 0.8250 0.3950 0.3950 0.6100 0.6100 0.5753 0.0635 0.0635 0.4656
0.4656 0.0253 0.1089 0.1089 0.4295 0.3553 0.3553 0.3248 0.3248 0.1240
0.1711 0.1842 0.2894 0.2894 0.3090 0.2956 0.2327 0.2327 0.2542 0.2542
0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.37420993
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404182.80814087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.68530954
PAW double counting = 61212.07603849 -59589.72553855
entropy T*S EENTRO = -0.01466666
eigenvalues EBANDS = -2743.18262796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.19949519 eV
energy without entropy = -388.18482852 energy(sigma->0) = -388.19460630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2566009E+01 (-0.4742448E-01)
number of electron 674.0000008 magnetization 29.6906947
augmentation part 200.9574540 magnetization 20.5790110
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.765117 electrons x Angstroem
Tr[quadrupol] -14388.851319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017126 eV
added-field ion interaction 81.722355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15730E+01 rms(broyden)= 0.15728E+01
rms(prec ) = 0.16352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4863
1.3371 1.3371 1.2884 0.7495 0.7495 1.1232 0.9317 0.9317 0.9210 0.9210
0.6999 0.6999 0.1717 0.6031 0.6031 0.2470 0.2470 0.5647 0.5068 0.5068
0.3849 0.3849 0.0234 0.0902 0.0902 0.0513 0.4405 0.3370 0.3370 0.1253
0.1658 0.1675 0.3108 0.3108 0.3152 0.2292 0.2292 0.2941 0.2401 0.2401
0.2501 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.35752162
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404203.66792916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.52667166
PAW double counting = 61186.18353710 -59563.90739145
entropy T*S EENTRO = -0.01594523
eigenvalues EBANDS = -2718.63788995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.76550451 eV
energy without entropy = -390.74955928 energy(sigma->0) = -390.76018943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17907
total energy-change (2. order) :-0.2571961E+01 (-0.6440289E-01)
number of electron 674.0000008 magnetization 28.5975177
augmentation part 200.7724526 magnetization 19.5338836
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.724760 electrons x Angstroem
Tr[quadrupol] -14389.491897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015367 eV
added-field ion interaction 77.411835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13363E+01 rms(broyden)= 0.13359E+01
rms(prec ) = 0.13766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4955
1.4270 1.4270 1.2696 1.0085 1.0085 0.8319 0.8319 1.1507 0.9308 0.9308
0.2910 0.2910 0.6569 0.6569 0.1421 0.6019 0.6019 0.4230 0.4230 0.5843
0.0235 0.4917 0.4917 0.0248 0.1093 0.1093 0.4430 0.3411 0.3411 0.1468
0.1707 0.1707 0.3157 0.3157 0.2539 0.2539 0.3014 0.3014 0.2332 0.2332
0.2539 0.2539 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.04876016
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404216.85528358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.71706396
PAW double counting = 61156.38505394 -59534.15512064
entropy T*S EENTRO = -0.01777364
eigenvalues EBANDS = -2701.85608619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.33746509 eV
energy without entropy = -393.31969145 energy(sigma->0) = -393.33154055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.4161644E+01 (-0.1828093E+00)
number of electron 674.0000008 magnetization 27.0584232
augmentation part 200.8335054 magnetization 18.4468344
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.707664 electrons x Angstroem
Tr[quadrupol] -14389.933141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014651 eV
added-field ion interaction 75.585836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12759E+01 rms(broyden)= 0.12756E+01
rms(prec ) = 0.13359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5078
1.3397 1.3397 1.3331 0.7923 0.7923 0.9901 0.9901 1.1327 0.7278 0.7278
0.9569 0.9569 0.6302 0.6302 0.5109 0.5109 0.6023 0.6023 0.5796 0.4392
0.4392 0.5079 0.0460 0.0460 0.1274 0.1274 0.0244 0.3809 0.3809 0.1385
0.3185 0.3185 0.2678 0.2678 0.1720 0.1720 0.1882 0.3017 0.3017 0.2392
0.2392 0.2372 0.2578 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.22347769
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404221.79848925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.04600688
PAW double counting = 61090.72850068 -59468.53857400
entropy T*S EENTRO = -0.01743507
eigenvalues EBANDS = -2696.53851670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.49910888 eV
energy without entropy = -397.48167381 energy(sigma->0) = -397.49329719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2088847E+01 (-0.7469198E-01)
number of electron 674.0000008 magnetization 24.8111718
augmentation part 200.8450872 magnetization 16.7847602
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.739841 electrons x Angstroem
Tr[quadrupol] -14390.149653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016013 eV
added-field ion interaction 79.022720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12877E+01 rms(broyden)= 0.12874E+01
rms(prec ) = 0.13466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5206
1.4031 1.4031 1.3818 1.2897 1.2897 0.8649 0.8649 0.9429 0.9429 0.8734
0.7460 0.7460 0.5489 0.5489 0.5478 0.5478 0.0586 0.3106 0.3106 0.0139
0.1093 0.1093 0.4548 0.2628 0.2628 0.3749 0.3749 0.1645 0.1992 0.1992
0.1835 0.2273 0.2273 0.3244 0.3244 0.2536 0.2536 0.2973 0.2973 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.65899879
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404207.03134330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47344364
PAW double counting = 61012.41082357 -59390.18061150
entropy T*S EENTRO = -0.02020751
eigenvalues EBANDS = -2715.29498009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.58795549 eV
energy without entropy = -399.56774799 energy(sigma->0) = -399.58121966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.4163589E+01 (-0.4159327E+00)
number of electron 674.0000008 magnetization 24.2877728
augmentation part 200.6193971 magnetization 17.2306638
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.644309 electrons x Angstroem
Tr[quadrupol] -14392.057790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012145 eV
added-field ion interaction 64.974092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12642E+01 rms(broyden)= 0.12629E+01
rms(prec ) = 0.13047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5121
1.2866 1.2866 1.3497 1.3497 1.3354 0.9506 0.9506 0.9013 0.9013 0.7647
0.7647 0.6087 0.6087 0.6849 0.5602 0.5602 0.0497 0.2980 0.2980 0.4836
0.0038 0.1133 0.1133 0.4434 0.0802 0.3017 0.3017 0.3623 0.3623 0.1696
0.1839 0.1839 0.2318 0.2318 0.2079 0.3175 0.2512 0.2939 0.2939 0.2782
0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.61423996
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404250.38925673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32755880
PAW double counting = 60963.53571445 -59341.44088119
entropy T*S EENTRO = -0.02470505
eigenvalues EBANDS = -2658.77013552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.75154438 eV
energy without entropy = -403.72683933 energy(sigma->0) = -403.74330936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.9908889E+00 (-0.8203445E-01)
number of electron 674.0000008 magnetization 24.8085093
augmentation part 200.8606856 magnetization 17.6113936
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.668647 electrons x Angstroem
Tr[quadrupol] -14391.707187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013080 eV
added-field ion interaction 65.433457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15126E+01 rms(broyden)= 0.15110E+01
rms(prec ) = 0.15908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5099
1.3429 1.3429 1.3906 1.3906 1.3011 0.9702 0.9702 0.8422 0.8422 0.7815
0.7815 0.5860 0.5860 0.7651 0.5935 0.5935 0.1050 0.1050 0.5688 0.0006
0.3964 0.3964 0.1182 0.1182 0.0773 0.2228 0.2228 0.4110 0.3528 0.3528
0.1761 0.1761 0.1689 0.1895 0.2109 0.2109 0.2496 0.3075 0.3075 0.3214
0.2857 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.07266954
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404239.79291212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75535137
PAW double counting = 60909.73738617 -59287.57875859
entropy T*S EENTRO = -0.02033231
eigenvalues EBANDS = -2669.32998046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.76065550 eV
energy without entropy = -402.74032320 energy(sigma->0) = -402.75387807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17875
total energy-change (2. order) : 0.1039233E+00 (-0.4651352E-01)
number of electron 674.0000008 magnetization 24.6602101
augmentation part 200.6432299 magnetization 17.5723586
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.674275 electrons x Angstroem
Tr[quadrupol] -14391.411789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013301 eV
added-field ion interaction 63.972338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13012E+01 rms(broyden)= 0.13001E+01
rms(prec ) = 0.13393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5054
1.2553 1.2553 1.4675 1.4675 1.2660 1.0149 1.0149 0.8607 0.8607 0.5893
0.5893 0.1716 0.7109 0.7109 0.7104 0.7104 0.1211 0.5641 0.5641 0.0096
0.4143 0.4143 0.1169 0.1169 0.0671 0.2327 0.2327 0.4084 0.3571 0.3571
0.1777 0.1777 0.1642 0.1740 0.2016 0.2233 0.2233 0.3211 0.3057 0.3057
0.2557 0.2852 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.61132937
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404238.06601141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10797135
PAW double counting = 60939.46493533 -59317.34496710
entropy T*S EENTRO = -0.02451957
eigenvalues EBANDS = -2669.80139106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.65673221 eV
energy without entropy = -402.63221264 energy(sigma->0) = -402.64855902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17734
total energy-change (2. order) : 0.4811816E+00 (-0.1877985E-01)
number of electron 674.0000008 magnetization 24.3746945
augmentation part 200.6990838 magnetization 17.4700372
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.727244 electrons x Angstroem
Tr[quadrupol] -14390.999301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015473 eV
added-field ion interaction 68.997871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13753E+01 rms(broyden)= 0.13751E+01
rms(prec ) = 0.14247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5079
1.2058 1.2058 1.4378 1.4378 1.3496 1.1210 1.1210 0.8063 0.8063 0.8605
0.8605 0.3040 0.5977 0.5977 0.6625 0.5786 0.5786 0.0613 0.1888 0.1888
0.4490 0.4490 0.0168 0.2521 0.2521 0.1370 0.1370 0.4575 0.3679 0.3679
0.4040 0.1208 0.1734 0.1877 0.1877 0.2045 0.2471 0.2471 0.3222 0.2556
0.2808 0.2808 0.2897 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.63469080
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404225.54474413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43493387
PAW double counting = 60908.40580158 -59286.24184534
entropy T*S EENTRO = -0.02476655
eigenvalues EBANDS = -2687.23554175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.17555062 eV
energy without entropy = -402.15078407 energy(sigma->0) = -402.16729511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17576
total energy-change (2. order) : 0.6095076E+00 (-0.1670199E-01)
number of electron 674.0000008 magnetization 21.5781083
augmentation part 200.7853242 magnetization 15.0510315
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.744294 electrons x Angstroem
Tr[quadrupol] -14390.818078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016207 eV
added-field ion interaction 70.615442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14656E+01 rms(broyden)= 0.14653E+01
rms(prec ) = 0.15294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5079
1.8565 1.0769 1.0769 1.1091 1.1091 1.1397 1.0603 1.0603 0.8429 0.7164
0.7164 0.2483 0.5205 0.5205 0.3482 0.3482 0.0919 0.5557 0.5557 0.2997
0.2997 0.4167 0.4167 0.4402 0.0306 0.1126 0.1126 0.1002 0.3932 0.3261
0.3261 0.1708 0.1818 0.2358 0.2358 0.2071 0.2529 0.2529 0.2615 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.25152803
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404219.55662440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95455032
PAW double counting = 60885.26086052 -59263.03876510
entropy T*S EENTRO = -0.02642093
eigenvalues EBANDS = -2694.80709235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.56604301 eV
energy without entropy = -401.53962208 energy(sigma->0) = -401.55723604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.4389755E+01 (-0.1518903E+01)
number of electron 674.0000008 magnetization 21.6479045
augmentation part 200.7326450 magnetization 16.1830869
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.400292 electrons x Angstroem
Tr[quadrupol] -14393.778517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004688 eV
added-field ion interaction 37.977998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18012E+01 rms(broyden)= 0.17993E+01
rms(prec ) = 0.18870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5013
1.8839 1.0008 1.0008 1.1043 1.1043 1.1828 1.0914 1.0914 0.7050 0.7050
0.2481 0.3446 0.3446 0.6952 0.6952 0.4670 0.4670 0.0832 0.5486 0.5486
0.4188 0.4188 0.0270 0.2957 0.2957 0.1157 0.1157 0.0970 0.3895 0.3895
0.1695 0.1795 0.3179 0.3025 0.2317 0.2317 0.2695 0.2695 0.2110 0.2482
0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.62560297
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404304.70386380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41695959
PAW double counting = 60829.09194251 -59207.08152660
entropy T*S EENTRO = -0.01087518
eigenvalues EBANDS = -2578.68995850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.95579811 eV
energy without entropy = -405.94492293 energy(sigma->0) = -405.95217305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2490978E+00 (-0.9851621E-01)
number of electron 674.0000008 magnetization 22.7527598
augmentation part 200.7142310 magnetization 17.2511342
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.382464 electrons x Angstroem
Tr[quadrupol] -14394.364560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004279 eV
added-field ion interaction 36.286559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19022E+01 rms(broyden)= 0.19021E+01
rms(prec ) = 0.19966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5009
1.8678 1.3217 1.0271 1.0271 1.0796 1.0796 1.0854 1.0854 0.7979 0.7979
0.2482 0.7645 0.7645 0.3498 0.3498 0.0898 0.3970 0.3970 0.5540 0.5540
0.4290 0.4290 0.0252 0.2761 0.2761 0.1148 0.1148 0.0940 0.3717 0.3717
0.3190 0.3190 0.2528 0.2528 0.2684 0.2684 0.2379 0.2379 0.1714 0.1745
0.2102 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.93457222
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404315.13061502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80362905
PAW double counting = 60838.10289723 -59216.20705891
entropy T*S EENTRO = -0.00904699
eigenvalues EBANDS = -2566.59699883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.70670034 eV
energy without entropy = -405.69765335 energy(sigma->0) = -405.70368468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.9752691E-02 (-0.1568043E+00)
number of electron 674.0000008 magnetization 23.9481529
augmentation part 200.6726858 magnetization 17.9737909
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.355420 electrons x Angstroem
Tr[quadrupol] -14394.297927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003696 eV
added-field ion interaction 33.720741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16807E+01 rms(broyden)= 0.16806E+01
rms(prec ) = 0.17789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5152
1.8281 1.5693 1.2656 1.1433 1.1433 1.1151 1.1151 0.9733 0.7860 0.7860
0.7848 0.7848 0.2684 0.4322 0.4322 0.3090 0.3090 0.1227 0.5105 0.5105
0.5487 0.5487 0.2768 0.2768 0.0309 0.1165 0.1165 0.0871 0.3714 0.3714
0.3245 0.3245 0.3177 0.2468 0.2468 0.2683 0.2683 0.2618 0.2129 0.2129
0.1701 0.1783 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.36933763
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404321.16631729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01322250
PAW double counting = 60897.50946711 -59275.73276593
entropy T*S EENTRO = -0.01775430
eigenvalues EBANDS = -2558.08756364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.71645303 eV
energy without entropy = -405.69869873 energy(sigma->0) = -405.71053493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17919
total energy-change (2. order) : 0.4584070E+00 (-0.4179962E-01)
number of electron 674.0000008 magnetization 24.3254430
augmentation part 200.5868046 magnetization 17.8570338
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.371423 electrons x Angstroem
Tr[quadrupol] -14394.119751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004036 eV
added-field ion interaction 35.239016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15911E+01 rms(broyden)= 0.15909E+01
rms(prec ) = 0.16688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5249
2.0912 1.3112 1.3112 1.3508 1.3508 0.9719 0.9719 1.0226 0.8414 0.8414
0.2702 0.5521 0.5521 0.6871 0.6871 0.7000 0.3242 0.3242 0.5493 0.5493
0.0717 0.5451 0.2941 0.2941 0.0290 0.1151 0.1151 0.0936 0.4087 0.3805
0.3238 0.3238 0.3265 0.2329 0.2329 0.1721 0.1783 0.1842 0.2176 0.2091
0.2946 0.2539 0.2657 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.88727234
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404318.59151386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34197351
PAW double counting = 60936.09316396 -59314.40912578
entropy T*S EENTRO = -0.02378874
eigenvalues EBANDS = -2561.95194832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.25804599 eV
energy without entropy = -405.23425725 energy(sigma->0) = -405.25011641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17761
total energy-change (2. order) :-0.9572716E-01 (-0.9697722E-02)
number of electron 674.0000008 magnetization 24.8009779
augmentation part 200.5983734 magnetization 18.1773140
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.408332 electrons x Angstroem
Tr[quadrupol] -14393.918813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004878 eV
added-field ion interaction 38.740821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16998E+01 rms(broyden)= 0.16997E+01
rms(prec ) = 0.17779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5045
1.8609 1.3829 1.2673 1.2673 0.8463 0.8463 0.9780 0.9780 0.9751 0.9751
0.1735 0.5706 0.5706 0.6526 0.6526 0.3083 0.3083 0.3293 0.3293 0.0308
0.4668 0.0145 0.4415 0.0778 0.0778 0.3738 0.3390 0.3390 0.1391 0.3159
0.2103 0.2103 0.2862 0.2862 0.2451 0.2451 0.1738 0.1858 0.2043 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.38823528
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404310.49980455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48763883
PAW double counting = 60934.08938657 -59312.41593254
entropy T*S EENTRO = -0.02369865
eigenvalues EBANDS = -2573.77551898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.35377315 eV
energy without entropy = -405.33007450 energy(sigma->0) = -405.34587360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.4170187E+00 (-0.7731635E-01)
number of electron 674.0000008 magnetization 24.7045764
augmentation part 200.0673395 magnetization 18.2086854
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.249518 electrons x Angstroem
Tr[quadrupol] -14394.787839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001821 eV
added-field ion interaction 23.673177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12566E+01 rms(broyden)= 0.12554E+01
rms(prec ) = 0.12812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4979
1.8327 1.2613 1.2613 1.2212 1.2212 1.1757 0.8401 0.8401 0.9396 0.9396
0.6569 0.6569 0.5789 0.5789 0.1553 0.3698 0.3698 0.0565 0.2064 0.2064
0.4673 0.0002 0.3874 0.3874 0.1631 0.1631 0.1138 0.1138 0.3681 0.3628
0.3128 0.3128 0.1809 0.1809 0.1731 0.1857 0.1857 0.2141 0.2635 0.2635
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.32364797
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404346.42957846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.30503662
PAW double counting = 61045.98450405 -59424.29947984
entropy T*S EENTRO = -0.02535122
eigenvalues EBANDS = -2522.19145446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.93675443 eV
energy without entropy = -404.91140321 energy(sigma->0) = -404.92830403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17900
total energy-change (2. order) :-0.1135928E+00 (-0.6016355E-02)
number of electron 674.0000008 magnetization 24.7213694
augmentation part 200.1351698 magnetization 18.2584851
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.270074 electrons x Angstroem
Tr[quadrupol] -14394.791899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002134 eV
added-field ion interaction 25.623442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12654E+01 rms(broyden)= 0.12653E+01
rms(prec ) = 0.12913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5092
1.8173 1.3812 1.3812 1.3159 1.2153 1.2153 0.8381 0.8381 0.8552 0.8552
0.3206 0.6759 0.6759 0.6080 0.6080 0.1653 0.3265 0.3265 0.5069 0.2892
0.2892 0.0166 0.0812 0.0812 0.3272 0.3272 0.3849 0.3849 0.0986 0.3484
0.3131 0.3131 0.2996 0.2055 0.2055 0.1768 0.1768 0.1769 0.2040 0.2315
0.2701 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.27360050
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404341.45971284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18187921
PAW double counting = 61029.91261674 -59408.24668555
entropy T*S EENTRO = -0.02707059
eigenvalues EBANDS = -2529.08089563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.05034727 eV
energy without entropy = -405.02327668 energy(sigma->0) = -405.04132374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15997
total energy-change (2. order) : 0.1853696E-02 (-0.3644019E-03)
number of electron 674.0000008 magnetization 24.6801212
augmentation part 200.1109018 magnetization 18.1876676
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.261072 electrons x Angstroem
Tr[quadrupol] -14394.820527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001994 eV
added-field ion interaction 24.769371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12651E+01 rms(broyden)= 0.12651E+01
rms(prec ) = 0.12911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5121
1.8050 1.4158 1.4158 1.3166 1.2338 1.2338 0.9169 0.9169 0.4902 0.4902
0.5507 0.5507 0.6920 0.6920 0.7059 0.6253 0.6253 0.1220 0.1220 0.5269
0.5269 0.0098 0.2747 0.2747 0.1757 0.1757 0.0881 0.0881 0.3823 0.3823
0.3786 0.1092 0.3196 0.3071 0.3071 0.2666 0.2666 0.2336 0.2336 0.1722
0.1824 0.2148 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.41966933
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404343.36690558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19693895
PAW double counting = 61034.08964004 -59412.41459784
entropy T*S EENTRO = -0.02630449
eigenvalues EBANDS = -2526.34285489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.04849358 eV
energy without entropy = -405.02218908 energy(sigma->0) = -405.03972541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17357
total energy-change (2. order) :-0.6209197E-01 (-0.2292473E-02)
number of electron 674.0000008 magnetization 24.8392764
augmentation part 200.0859468 magnetization 18.3467962
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.262517 electrons x Angstroem
Tr[quadrupol] -14394.825482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002016 eV
added-field ion interaction 24.906481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13104E+01 rms(broyden)= 0.13104E+01
rms(prec ) = 0.13355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5259
1.8837 1.4738 1.0115 1.0115 1.2183 1.2183 1.1371 1.1371 0.9855 0.9855
0.7609 0.7167 0.7167 0.1904 0.4557 0.4557 0.5953 0.5953 0.5825 0.5825
0.0413 0.0413 0.0255 0.2480 0.2480 0.4009 0.4009 0.0856 0.2210 0.2210
0.3713 0.1192 0.3224 0.3224 0.3276 0.2667 0.2667 0.2675 0.2593 0.2146
0.1763 0.1908 0.1908 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.55675756
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404343.09931826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15719413
PAW double counting = 61030.56565919 -59408.85436516
entropy T*S EENTRO = -0.02613613
eigenvalues EBANDS = -2526.80629777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.11058555 eV
energy without entropy = -405.08444942 energy(sigma->0) = -405.10187351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16659
total energy-change (2. order) : 0.6921055E-01 (-0.1163048E-02)
number of electron 674.0000008 magnetization 23.0506960
augmentation part 200.0710343 magnetization 16.4494778
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.259005 electrons x Angstroem
Tr[quadrupol] -14394.798780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001963 eV
added-field ion interaction 24.573283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13319E+01 rms(broyden)= 0.13319E+01
rms(prec ) = 0.13574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5211
1.5538 1.5538 1.5664 1.5664 1.0731 1.0731 0.9644 0.8662 0.8662 0.6629
0.6629 0.3670 0.3670 0.6727 0.6068 0.6068 0.5542 0.0602 0.0602 0.4549
0.4549 0.0133 0.3185 0.3185 0.0951 0.1203 0.1766 0.1766 0.2535 0.2535
0.3587 0.1751 0.1751 0.1929 0.2023 0.2311 0.2948 0.2948 0.2947 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.22361328
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404343.29082926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24464711
PAW double counting = 61034.47951173 -59412.75454408
entropy T*S EENTRO = -0.02652779
eigenvalues EBANDS = -2526.31316688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.04137500 eV
energy without entropy = -405.01484720 energy(sigma->0) = -405.03253240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.5704252E+00 (-0.1009229E+00)
number of electron 674.0000008 magnetization 24.1161139
augmentation part 200.6619803 magnetization 18.2101638
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.401160 electrons x Angstroem
Tr[quadrupol] -14394.649668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004708 eV
added-field ion interaction 38.060372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14810E+01 rms(broyden)= 0.14791E+01
rms(prec ) = 0.15850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5147
1.5554 1.5554 1.5485 1.3978 1.1019 1.1019 0.9624 0.8733 0.8733 0.2381
0.2381 0.5745 0.5745 0.3331 0.3331 0.6700 0.6182 0.6182 0.4539 0.4539
0.5242 0.0235 0.0107 0.0890 0.0890 0.4040 0.3708 0.3708 0.2405 0.2405
0.3588 0.3097 0.2441 0.2441 0.2843 0.2688 0.1721 0.1733 0.1926 0.2005
0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.70795696
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404322.18065478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86175306
PAW double counting = 60947.32745476 -59325.57804379
entropy T*S EENTRO = -0.01630146
eigenvalues EBANDS = -2561.12988580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.61180015 eV
energy without entropy = -405.59549869 energy(sigma->0) = -405.60636633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2870707E+00 (-0.1104843E+00)
number of electron 674.0000008 magnetization 25.4181353
augmentation part 200.6907192 magnetization 18.9904160
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.342870 electrons x Angstroem
Tr[quadrupol] -14394.781237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003439 eV
added-field ion interaction 32.530109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16536E+01 rms(broyden)= 0.16535E+01
rms(prec ) = 0.17367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5297
2.0683 1.6176 1.6176 1.4115 1.1536 1.1536 0.9782 0.8420 0.8420 0.2871
0.2871 0.5977 0.5977 0.6655 0.6655 0.6196 0.2696 0.2696 0.4771 0.4771
0.5316 0.5316 0.0216 0.0133 0.0815 0.0815 0.2754 0.2754 0.2017 0.2017
0.3685 0.3453 0.3047 0.3047 0.3105 0.2835 0.2657 0.1808 0.1808 0.1720
0.2004 0.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.17896207
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404326.78938507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03303133
PAW double counting = 61047.91472674 -59426.02145522
entropy T*S EENTRO = -0.01973082
eigenvalues EBANDS = -2551.59094073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.89887080 eV
energy without entropy = -405.87913998 energy(sigma->0) = -405.89229386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.8300343E+00 (-0.7069810E-01)
number of electron 674.0000008 magnetization 25.6962313
augmentation part 200.6431540 magnetization 18.9384771
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.244087 electrons x Angstroem
Tr[quadrupol] -14395.014284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001743 eV
added-field ion interaction 23.157928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17289E+01 rms(broyden)= 0.17287E+01
rms(prec ) = 0.17948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5428
2.1606 1.8953 1.8953 1.3579 1.3230 1.0927 0.8419 0.8419 0.9697 0.6287
0.6287 0.7225 0.7225 0.2849 0.2849 0.5126 0.5126 0.5575 0.5400 0.5400
0.0219 0.0358 0.0358 0.1155 0.1155 0.3834 0.3834 0.4124 0.2454 0.2454
0.0993 0.3541 0.3266 0.2859 0.2761 0.2761 0.2481 0.2091 0.2091 0.2147
0.1765 0.1765 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.80847785
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404345.27378156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74402258
PAW double counting = 61198.73676418 -59576.82321080
entropy T*S EENTRO = -0.02165573
eigenvalues EBANDS = -2523.63537396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.06883655 eV
energy without entropy = -405.04718082 energy(sigma->0) = -405.06161797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17622
total energy-change (2. order) : 0.2268547E+00 (-0.3117368E-02)
number of electron 674.0000008 magnetization 25.7045440
augmentation part 200.6019689 magnetization 18.8323304
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.220444 electrons x Angstroem
Tr[quadrupol] -14395.093501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001422 eV
added-field ion interaction 20.914761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17107E+01 rms(broyden)= 0.17107E+01
rms(prec ) = 0.17721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5477
2.0599 2.0599 2.0197 1.3942 1.3942 1.1619 0.8546 0.8546 0.9557 0.7633
0.7633 0.6107 0.6107 0.3001 0.3001 0.5104 0.5104 0.5687 0.5687 0.5316
0.4388 0.4388 0.0175 0.0325 0.0325 0.1096 0.1096 0.0910 0.2215 0.2215
0.2257 0.2257 0.3892 0.3515 0.3246 0.3127 0.2784 0.2636 0.2636 0.2134
0.2036 0.1769 0.1792 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.56563178
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404350.71367007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82457152
PAW double counting = 61224.46758478 -59602.54909255
entropy T*S EENTRO = -0.02138733
eigenvalues EBANDS = -2515.81154089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.84198186 eV
energy without entropy = -404.82059453 energy(sigma->0) = -404.83485275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12207
total energy-change (2. order) : 0.3815847E-01 (-0.6528770E-04)
number of electron 674.0000008 magnetization 25.2004361
augmentation part 200.5994361 magnetization 18.3225836
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.219460 electrons x Angstroem
Tr[quadrupol] -14395.096534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001409 eV
added-field ion interaction 20.821397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17080E+01 rms(broyden)= 0.17080E+01
rms(prec ) = 0.17691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5318
1.5260 1.5260 1.6887 1.6887 1.3114 1.0387 1.0387 0.8652 0.8652 0.2797
0.7718 0.7718 0.6573 0.2976 0.2976 0.4698 0.4698 0.5085 0.5085 0.5186
0.0072 0.0328 0.1053 0.1053 0.3988 0.1093 0.3002 0.3002 0.2124 0.2124
0.3364 0.3041 0.3041 0.2323 0.2323 0.2455 0.2003 0.1885 0.1728 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.47228071
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404350.94853070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.85274192
PAW double counting = 61225.28218512 -59603.36363049
entropy T*S EENTRO = -0.02151435
eigenvalues EBANDS = -2515.47327649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.80382338 eV
energy without entropy = -404.78230903 energy(sigma->0) = -404.79665193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2395396E+00 (-0.2443149E+00)
number of electron 674.0000008 magnetization 25.9199983
augmentation part 200.2076314 magnetization 19.7632363
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.237354 electrons x Angstroem
Tr[quadrupol] -14395.165735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001648 eV
added-field ion interaction 22.519178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11035E+01 rms(broyden)= 0.11022E+01
rms(prec ) = 0.11348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5287
1.6016 1.6016 1.6011 1.6011 1.2859 1.0671 1.0671 0.8877 0.8877 0.7587
0.7587 0.2805 0.6989 0.5005 0.5005 0.3085 0.3085 0.4985 0.4985 0.5129
0.0081 0.0621 0.0621 0.0338 0.3918 0.2333 0.2333 0.2973 0.2973 0.3338
0.3061 0.3061 0.2795 0.2795 0.2024 0.2024 0.2285 0.1521 0.1934 0.1684
0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.16982228
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404354.61382108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44264371
PAW double counting = 61196.47982975 -59574.93433225
entropy T*S EENTRO = -0.02442462
eigenvalues EBANDS = -2512.47992251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.56428382 eV
energy without entropy = -404.53985920 energy(sigma->0) = -404.55614228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1443309E+00 (-0.5401285E-01)
number of electron 674.0000008 magnetization 26.6564343
augmentation part 200.3322803 magnetization 20.4466392
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.273099 electrons x Angstroem
Tr[quadrupol] -14395.158690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002182 eV
added-field ion interaction 25.910512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12853E+01 rms(broyden)= 0.12852E+01
rms(prec ) = 0.13230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5284
1.5379 1.5379 1.6988 1.6988 1.2802 1.1278 1.1278 0.3379 0.8239 0.8239
0.7637 0.7637 0.5329 0.5329 0.3274 0.3274 0.6503 0.4660 0.4660 0.5133
0.0593 0.0593 0.0098 0.0306 0.3461 0.3461 0.4135 0.2270 0.2270 0.3402
0.3267 0.2962 0.2962 0.3004 0.1922 0.1922 0.1724 0.1724 0.1850 0.1850
0.2271 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.56062266
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404350.52674497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76021027
PAW double counting = 61257.45871111 -59635.87424728
entropy T*S EENTRO = -0.02338882
eigenvalues EBANDS = -2520.17103674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.41995287 eV
energy without entropy = -404.39656405 energy(sigma->0) = -404.41215660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) : 0.2585178E+00 (-0.2410606E-01)
number of electron 674.0000008 magnetization 26.9737835
augmentation part 200.4962860 magnetization 20.0239551
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.334735 electrons x Angstroem
Tr[quadrupol] -14395.203961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003278 eV
added-field ion interaction 33.755699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13037E+01 rms(broyden)= 0.13036E+01
rms(prec ) = 0.13587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5304
1.5410 1.5410 1.7343 1.7343 1.2526 1.0987 1.0987 0.3675 0.8419 0.8419
0.8153 0.8153 0.6479 0.6479 0.3237 0.3237 0.4671 0.4671 0.5806 0.5197
0.0565 0.0565 0.0068 0.0232 0.4376 0.3798 0.3798 0.2326 0.2326 0.3450
0.2879 0.2879 0.3078 0.3078 0.2759 0.1957 0.1957 0.1627 0.1627 0.1830
0.1830 0.2254 0.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.40471306
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404341.47507870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19005653
PAW double counting = 61320.30968603 -59698.75302859
entropy T*S EENTRO = -0.02702305
eigenvalues EBANDS = -2537.20668129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.16143512 eV
energy without entropy = -404.13441207 energy(sigma->0) = -404.15242744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1657028E+00 (-0.9448536E-02)
number of electron 674.0000008 magnetization 27.0256777
augmentation part 200.6705539 magnetization 19.3964891
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.356084 electrons x Angstroem
Tr[quadrupol] -14394.961395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003709 eV
added-field ion interaction 36.970996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13012E+01 rms(broyden)= 0.13010E+01
rms(prec ) = 0.13803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5351
1.8249 1.8249 1.5724 1.5724 1.1944 1.1944 0.9955 0.9173 0.9173 0.8180
0.8180 0.7342 0.7342 0.5413 0.5413 0.1690 0.3043 0.3043 0.5496 0.0165
0.0517 0.0517 0.4536 0.4536 0.4763 0.0568 0.4105 0.2486 0.2486 0.1916
0.1916 0.3008 0.3008 0.3414 0.3015 0.3015 0.2570 0.2570 0.1430 0.2248
0.1733 0.1733 0.1950 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.61957884
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404332.71309106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18729510
PAW double counting = 61361.17976187 -59739.66967518
entropy T*S EENTRO = -0.02358884
eigenvalues EBANDS = -2549.30333954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.32713792 eV
energy without entropy = -404.30354908 energy(sigma->0) = -404.31927497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) : 0.1009376E+00 (-0.1270984E-01)
number of electron 674.0000008 magnetization 26.5075281
augmentation part 200.6287279 magnetization 18.7996253
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.394336 electrons x Angstroem
Tr[quadrupol] -14394.572168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004549 eV
added-field ion interaction 40.942561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12586E+01 rms(broyden)= 0.12585E+01
rms(prec ) = 0.13207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4991
1.7979 1.7979 1.2803 1.2803 1.0145 1.0145 1.0521 0.8126 0.7387 0.1187
0.2636 0.2636 0.5083 0.5083 0.5759 0.5759 0.6179 0.5491 0.5491 0.0084
0.1347 0.1347 0.0615 0.3869 0.3869 0.2549 0.2549 0.3545 0.3545 0.1233
0.2905 0.2531 0.2531 0.2248 0.2248 0.2343 0.1768 0.1768 0.1839 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.59030421
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404319.57479228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19713827
PAW double counting = 61391.43256530 -59769.96072464
entropy T*S EENTRO = -0.02702289
eigenvalues EBANDS = -2566.27958917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.22620030 eV
energy without entropy = -404.19917741 energy(sigma->0) = -404.21719267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2795548E+00 (-0.9963408E-01)
number of electron 674.0000008 magnetization 26.8982871
augmentation part 200.3841647 magnetization 20.0482303
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.333394 electrons x Angstroem
Tr[quadrupol] -14394.652737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003252 eV
added-field ion interaction 35.609948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99302E+00 rms(broyden)= 0.99248E+00
rms(prec ) = 0.10242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4973
1.7802 1.7802 1.3025 1.3025 1.0551 1.0551 1.0921 0.8258 0.5083 0.5083
0.6648 0.6401 0.6401 0.6012 0.6012 0.2424 0.2424 0.0969 0.4863 0.0143
0.1264 0.1264 0.3747 0.3747 0.0666 0.3922 0.2814 0.2814 0.3409 0.1184
0.3004 0.2853 0.2454 0.2454 0.2317 0.2317 0.2194 0.1761 0.1761 0.1731
0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.25898887
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404330.88341471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89999880
PAW double counting = 61267.45163427 -59645.99816101
entropy T*S EENTRO = -0.02366150
eigenvalues EBANDS = -2549.04795110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.94664549 eV
energy without entropy = -403.92298399 energy(sigma->0) = -403.93875833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.4091749E+00 (-0.1788999E-01)
number of electron 674.0000008 magnetization 26.9047170
augmentation part 200.3636369 magnetization 19.8322261
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.343184 electrons x Angstroem
Tr[quadrupol] -14394.519177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003446 eV
added-field ion interaction 36.655629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88684E+00 rms(broyden)= 0.88667E+00
rms(prec ) = 0.90822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4987
1.8536 1.8536 1.0594 1.0594 1.2656 1.1573 1.1573 0.8658 0.5580 0.5580
0.6986 0.6986 0.6504 0.6176 0.6176 0.2221 0.2221 0.4942 0.1521 0.1521
0.0215 0.3882 0.3882 0.0499 0.3821 0.3641 0.1628 0.1628 0.1274 0.2520
0.2520 0.3218 0.2733 0.2715 0.2715 0.2165 0.2165 0.2197 0.1592 0.1694
0.1803 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.30447611
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404328.78538113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16614504
PAW double counting = 61315.21857086 -59693.80939961
entropy T*S EENTRO = -0.02693097
eigenvalues EBANDS = -2552.00087178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.53747058 eV
energy without entropy = -403.51053961 energy(sigma->0) = -403.52849359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16142
total energy-change (2. order) :-0.5941909E-01 (-0.4900574E-03)
number of electron 674.0000008 magnetization 26.8599205
augmentation part 200.3536311 magnetization 19.7867656
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.338408 electrons x Angstroem
Tr[quadrupol] -14394.513436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003350 eV
added-field ion interaction 36.145468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87494E+00 rms(broyden)= 0.87492E+00
rms(prec ) = 0.89504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4996
1.8558 1.8558 0.9758 0.9758 1.1900 1.1900 1.1082 0.8534 0.8204 0.8204
0.5714 0.5714 0.2927 0.2927 0.6514 0.6514 0.6327 0.0919 0.3752 0.3752
0.4243 0.4243 0.1534 0.1534 0.0397 0.0491 0.3678 0.3188 0.3188 0.3201
0.2284 0.2284 0.2765 0.2639 0.2639 0.2299 0.2299 0.1414 0.1789 0.1789
0.1677 0.1919 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.79441008
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404329.46173032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09961437
PAW double counting = 61316.64185801 -59695.22386097
entropy T*S EENTRO = -0.02692632
eigenvalues EBANDS = -2550.81617541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.59688967 eV
energy without entropy = -403.56996335 energy(sigma->0) = -403.58791423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14117
total energy-change (2. order) :-0.3464586E-01 (-0.1996591E-03)
number of electron 674.0000008 magnetization 26.7130199
augmentation part 200.3399492 magnetization 19.6861959
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.332769 electrons x Angstroem
Tr[quadrupol] -14394.554721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003240 eV
added-field ion interaction 35.543176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86852E+00 rms(broyden)= 0.86851E+00
rms(prec ) = 0.88770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5148
1.8674 1.8674 1.1102 1.1102 1.2446 1.2446 0.9835 0.9835 0.9443 0.6291
0.6291 0.7680 0.7680 0.2814 0.2814 0.6096 0.6096 0.1004 0.4185 0.4185
0.5166 0.0062 0.3794 0.3794 0.0489 0.1610 0.1610 0.3963 0.3508 0.2398
0.2398 0.1363 0.3220 0.2885 0.2885 0.2364 0.2364 0.2516 0.2516 0.1755
0.1755 0.1884 0.1741 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.19222858
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404331.17260692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.05717003
PAW double counting = 61316.11956295 -59694.68598607
entropy T*S EENTRO = -0.02712266
eigenvalues EBANDS = -2548.51070234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.63153553 eV
energy without entropy = -403.60441287 energy(sigma->0) = -403.62249464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17638
total energy-change (2. order) :-0.4097570E-01 (-0.2714533E-02)
number of electron 674.0000008 magnetization 25.6921790
augmentation part 200.2865613 magnetization 18.7981773
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.307032 electrons x Angstroem
Tr[quadrupol] -14394.670270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002758 eV
added-field ion interaction 32.794208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86062E+00 rms(broyden)= 0.86055E+00
rms(prec ) = 0.87490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4848
1.4318 1.4318 1.4129 1.0640 1.0640 1.0184 1.0184 0.8909 0.5905 0.5905
0.7099 0.7099 0.2582 0.2582 0.5414 0.5414 0.3221 0.3221 0.4719 0.4719
0.0127 0.3695 0.3695 0.0414 0.1022 0.1022 0.3177 0.3177 0.3309 0.1252
0.2904 0.2782 0.2450 0.2450 0.2117 0.2117 0.1649 0.1826 0.1769 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.44374247
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404336.26624829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97132030
PAW double counting = 61320.65920926 -59699.16987688
entropy T*S EENTRO = -0.02722457
eigenvalues EBANDS = -2540.67935441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.67251123 eV
energy without entropy = -403.64528666 energy(sigma->0) = -403.66343637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2992913E+00 (-0.1144033E+00)
number of electron 674.0000008 magnetization 25.6188302
augmentation part 200.4521545 magnetization 19.2252218
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.446000 electrons x Angstroem
Tr[quadrupol] -14394.309039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005819 eV
added-field ion interaction 44.976000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75769E+00 rms(broyden)= 0.75661E+00
rms(prec ) = 0.81494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4821
1.3221 1.3221 1.2386 1.2386 1.0266 1.0266 1.1803 0.8856 0.5913 0.5913
0.7342 0.7342 0.2525 0.2525 0.6014 0.6014 0.5489 0.3238 0.3238 0.4344
0.4344 0.0232 0.0160 0.0848 0.0848 0.3304 0.3304 0.1255 0.3360 0.3169
0.2916 0.2916 0.2565 0.2453 0.2453 0.2110 0.2110 0.1602 0.1802 0.1802
0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.62247300
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404317.40456158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68273063
PAW double counting = 61144.58341793 -59523.24417904
entropy T*S EENTRO = -0.02471776
eigenvalues EBANDS = -2571.58288666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.97180258 eV
energy without entropy = -403.94708482 energy(sigma->0) = -403.96356332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.4403363E+00 (-0.2685732E-01)
number of electron 674.0000008 magnetization 25.4941556
augmentation part 200.2302499 magnetization 19.3961985
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.337252 electrons x Angstroem
Tr[quadrupol] -14393.241656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003328 eV
added-field ion interaction 19.922232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71025E+00 rms(broyden)= 0.70967E+00
rms(prec ) = 0.72730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4862
1.5346 1.3701 1.3072 1.3072 1.0072 1.0072 1.0140 0.8271 0.2485 0.2485
0.7650 0.7650 0.5643 0.5643 0.6722 0.6722 0.3206 0.3206 0.0087 0.4338
0.4338 0.4431 0.4431 0.0694 0.0694 0.1857 0.1857 0.3475 0.3224 0.3224
0.1417 0.2416 0.2416 0.2876 0.1774 0.1774 0.1782 0.2102 0.2102 0.2713
0.2513 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.57119665
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404326.06481555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23620853
PAW double counting = 61171.19110238 -59549.69671652
entropy T*S EENTRO = -0.02554522
eigenvalues EBANDS = -2538.01949008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.41213891 eV
energy without entropy = -404.38659370 energy(sigma->0) = -404.40362384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1022752E+00 (-0.1153999E-01)
number of electron 674.0000008 magnetization 25.7628547
augmentation part 200.2832829 magnetization 19.6018057
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.393752 electrons x Angstroem
Tr[quadrupol] -14393.386530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004536 eV
added-field ion interaction 30.308647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70414E+00 rms(broyden)= 0.70408E+00
rms(prec ) = 0.71817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4990
1.9147 1.3615 1.3615 1.2726 0.9210 0.9210 0.9120 0.9120 0.8678 0.8678
0.7163 0.7163 0.5655 0.5655 0.2490 0.2490 0.5418 0.5418 0.3510 0.3510
0.0199 0.4504 0.4504 0.0362 0.0620 0.1072 0.3597 0.1563 0.1563 0.3105
0.3105 0.3181 0.1786 0.1786 0.1796 0.2139 0.2139 0.3019 0.2561 0.2561
0.2565 0.2565 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.95640391
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404318.56975609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36515469
PAW double counting = 61173.54937094 -59552.02184091
entropy T*S EENTRO = -0.02760640
eigenvalues EBANDS = -2555.95751078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.30986374 eV
energy without entropy = -404.28225734 energy(sigma->0) = -404.30066161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2855932E-01 (-0.1033265E-01)
number of electron 674.0000008 magnetization 25.9538504
augmentation part 200.3420066 magnetization 19.5689289
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.459011 electrons x Angstroem
Tr[quadrupol] -14393.154695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006164 eV
added-field ion interaction 39.440485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74102E+00 rms(broyden)= 0.74097E+00
rms(prec ) = 0.75938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5092
1.9402 1.4293 1.4293 1.3768 1.0105 1.0105 1.0262 1.0262 0.8247 0.8247
0.5775 0.5775 0.2453 0.2453 0.7293 0.5972 0.5972 0.3523 0.3523 0.0303
0.5235 0.4713 0.4713 0.0316 0.0651 0.0858 0.3554 0.3554 0.3740 0.1457
0.3172 0.3009 0.3009 0.1767 0.1767 0.1771 0.1771 0.2142 0.2142 0.2441
0.2441 0.2669 0.2669 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.08661413
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404306.75130119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49892022
PAW double counting = 61178.34930454 -59556.81448117
entropy T*S EENTRO = -0.02786737
eigenvalues EBANDS = -2577.01841447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.28130442 eV
energy without entropy = -404.25343705 energy(sigma->0) = -404.27201529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17547
total energy-change (2. order) : 0.1325377E+00 (-0.1886403E-02)
number of electron 674.0000008 magnetization 24.7795466
augmentation part 200.3586523 magnetization 18.1834180
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.479902 electrons x Angstroem
Tr[quadrupol] -14393.011646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006738 eV
added-field ion interaction 42.667379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73047E+00 rms(broyden)= 0.73044E+00
rms(prec ) = 0.75020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5211
2.1480 1.6524 1.0590 1.0590 1.1962 1.1962 0.9407 0.9407 0.7737 0.7737
0.3075 0.3075 0.5420 0.5420 0.6191 0.6191 0.5328 0.5328 0.0090 0.0179
0.3871 0.3871 0.3762 0.3762 0.1057 0.1057 0.3201 0.3201 0.2795 0.2795
0.2714 0.2714 0.2683 0.2435 0.1779 0.1779 0.1693 0.1781 0.1887 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.31293377
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404301.20514517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68604070
PAW double counting = 61175.88309126 -59554.35064979
entropy T*S EENTRO = -0.02795936
eigenvalues EBANDS = -2585.84299903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.14876672 eV
energy without entropy = -404.12080736 energy(sigma->0) = -404.13944693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.6625194E+00 (-0.9116035E-01)
number of electron 674.0000008 magnetization 24.5950127
augmentation part 200.0619778 magnetization 19.3042716
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.299501 electrons x Angstroem
Tr[quadrupol] -14393.900151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002624 eV
added-field ion interaction 27.521800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94394E+00 rms(broyden)= 0.94313E+00
rms(prec ) = 0.97118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5216
2.1477 1.6655 1.0859 1.0859 1.1966 1.1966 0.9432 0.9432 0.7841 0.7841
0.5567 0.5567 0.3049 0.3049 0.6490 0.6490 0.5321 0.5321 0.0081 0.0189
0.4752 0.3692 0.3692 0.1155 0.1155 0.1840 0.1840 0.1725 0.1725 0.1766
0.1868 0.2638 0.2638 0.3653 0.3460 0.2358 0.2471 0.3162 0.3162 0.2903
0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.17146840
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404336.47022789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89387306
PAW double counting = 61189.03352994 -59567.34438909
entropy T*S EENTRO = -0.02451300
eigenvalues EBANDS = -2535.46694842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.81128612 eV
energy without entropy = -404.78677312 energy(sigma->0) = -404.80311512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.7726811E+00 (-0.2126034E-01)
number of electron 674.0000008 magnetization 24.7082280
augmentation part 200.1409079 magnetization 19.3918779
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.315218 electrons x Angstroem
Tr[quadrupol] -14393.352414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002907 eV
added-field ion interaction 28.966096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96779E+00 rms(broyden)= 0.96776E+00
rms(prec ) = 0.99524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5251
2.2331 1.6719 1.1440 1.1440 1.1746 1.1746 0.9997 0.9997 0.8029 0.8029
0.5678 0.5678 0.2824 0.2824 0.6682 0.6682 0.5240 0.5240 0.5086 0.0155
0.0074 0.3572 0.3572 0.0763 0.3742 0.3742 0.3616 0.1900 0.1900 0.1381
0.2535 0.2535 0.1698 0.1698 0.1766 0.1892 0.3191 0.2976 0.2710 0.2710
0.2463 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.61548119
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404322.97236726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63141540
PAW double counting = 61146.33857863 -59524.86400270
entropy T*S EENTRO = -0.02357917
eigenvalues EBANDS = -2550.16005198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.03860499 eV
energy without entropy = -404.01502581 energy(sigma->0) = -404.03074526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17917
total energy-change (2. order) : 0.1834306E+00 (-0.5664577E-02)
number of electron 674.0000008 magnetization 24.6613546
augmentation part 200.1295203 magnetization 19.3726575
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.301727 electrons x Angstroem
Tr[quadrupol] -14393.572978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002663 eV
added-field ion interaction 27.726345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10196E+01 rms(broyden)= 0.10195E+01
rms(prec ) = 0.10409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5330
1.9969 1.7876 1.4259 1.1584 1.1584 1.1773 1.1773 0.9512 0.7950 0.7950
0.8020 0.5643 0.5643 0.2213 0.2213 0.5600 0.5600 0.6075 0.4970 0.4970
0.0074 0.0261 0.4716 0.0590 0.3828 0.3828 0.2115 0.2115 0.3607 0.3427
0.1441 0.2323 0.2323 0.2914 0.2914 0.2738 0.2738 0.2385 0.2500 0.1993
0.1700 0.1738 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.37597385
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404330.53343237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83483799
PAW double counting = 61156.48641762 -59535.13504422
entropy T*S EENTRO = -0.02469236
eigenvalues EBANDS = -2541.25515576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.85517434 eV
energy without entropy = -403.83048198 energy(sigma->0) = -403.84694355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15480
total energy-change (2. order) : 0.7466024E-01 (-0.3285912E-03)
number of electron 674.0000008 magnetization 24.8362824
augmentation part 200.1359521 magnetization 19.5674075
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.312908 electrons x Angstroem
Tr[quadrupol] -14393.505384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002864 eV
added-field ion interaction 28.753796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10053E+01 rms(broyden)= 0.10053E+01
rms(prec ) = 0.10265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5451
2.0235 2.0235 1.6391 1.0853 1.0853 1.1739 1.1739 0.7850 0.7850 0.8982
0.8732 0.7839 0.7839 0.5352 0.5352 0.2300 0.2300 0.5971 0.5104 0.5104
0.0082 0.4819 0.0698 0.0698 0.3711 0.3711 0.3585 0.3427 0.2007 0.2007
0.1451 0.2387 0.2387 0.1620 0.1735 0.1735 0.1901 0.3010 0.3010 0.2498
0.2498 0.2868 0.2686 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.40322391
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404327.79000707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89713654
PAW double counting = 61155.01476256 -59533.64376323
entropy T*S EENTRO = -0.02456763
eigenvalues EBANDS = -2545.03322007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.78051409 eV
energy without entropy = -403.75594646 energy(sigma->0) = -403.77232488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16786
total energy-change (2. order) : 0.6221931E-01 (-0.8812828E-03)
number of electron 674.0000008 magnetization 24.7418868
augmentation part 200.1082504 magnetization 19.4370456
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.293594 electrons x Angstroem
Tr[quadrupol] -14393.715604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002522 eV
added-field ion interaction 26.978967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10217E+01 rms(broyden)= 0.10217E+01
rms(prec ) = 0.10424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
2.4650 1.6134 1.2740 1.2740 1.1539 1.1539 1.0793 0.8893 0.8893 0.8047
0.7527 0.7527 0.6632 0.5646 0.5646 0.3580 0.3580 0.0502 0.5002 0.5002
0.2155 0.2155 0.0896 0.2273 0.2273 0.1320 0.3489 0.3489 0.3363 0.1566
0.1838 0.1926 0.1926 0.2071 0.2897 0.2897 0.2826 0.2617 0.2342 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.62873820
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404335.36227272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96144395
PAW double counting = 61161.80547337 -59540.44959043
entropy T*S EENTRO = -0.02474035
eigenvalues EBANDS = -2535.67326771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.71829478 eV
energy without entropy = -403.69355444 energy(sigma->0) = -403.71004800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2180497E+00 (-0.8695148E-01)
number of electron 674.0000008 magnetization 24.3769780
augmentation part 200.1430117 magnetization 19.0636994
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.280279 electrons x Angstroem
Tr[quadrupol] -14393.872124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002298 eV
added-field ion interaction 25.755456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86526E+00 rms(broyden)= 0.86508E+00
rms(prec ) = 0.88472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5615
2.4035 1.7142 1.2126 1.2126 1.2567 1.2567 1.0519 0.9678 0.8350 0.8350
0.7874 0.7874 0.4346 0.4346 0.5994 0.5994 0.6647 0.0498 0.4923 0.4923
0.1707 0.1707 0.1001 0.3523 0.3523 0.3615 0.1292 0.2363 0.2363 0.1499
0.1858 0.1858 0.1847 0.1980 0.3246 0.2456 0.2456 0.2783 0.2783 0.2832
0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.40545020
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404337.16635704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34759856
PAW double counting = 61144.39674597 -59523.18707311
entropy T*S EENTRO = -0.02576113
eigenvalues EBANDS = -2532.66676946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.50024512 eV
energy without entropy = -403.47448399 energy(sigma->0) = -403.49165808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1697215E+00 (-0.6198486E-02)
number of electron 674.0000008 magnetization 24.2858914
augmentation part 200.1218934 magnetization 19.2131185
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.291866 electrons x Angstroem
Tr[quadrupol] -14393.717373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002492 eV
added-field ion interaction 26.820231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85610E+00 rms(broyden)= 0.85608E+00
rms(prec ) = 0.87657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5713
2.2416 2.2416 1.0855 1.0855 1.1751 1.1751 1.1345 1.1345 1.0537 0.8617
0.7037 0.7037 0.7456 0.7456 0.4501 0.4501 0.6678 0.0411 0.4510 0.4510
0.4199 0.4199 0.1680 0.1680 0.3532 0.1427 0.1427 0.2363 0.2363 0.1514
0.1869 0.1869 0.1864 0.1976 0.3280 0.2455 0.2455 0.2833 0.2833 0.2643
0.2782 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.47003181
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404334.39920349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13051787
PAW double counting = 61152.69967492 -59531.42113525
entropy T*S EENTRO = -0.02269706
eigenvalues EBANDS = -2536.52307627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.66996658 eV
energy without entropy = -403.64726952 energy(sigma->0) = -403.66240089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16199
total energy-change (2. order) : 0.1378480E+00 (-0.7539828E-03)
number of electron 674.0000008 magnetization 24.2870014
augmentation part 200.1189922 magnetization 19.2395698
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.291419 electrons x Angstroem
Tr[quadrupol] -14393.660454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002485 eV
added-field ion interaction 26.779104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84858E+00 rms(broyden)= 0.84857E+00
rms(prec ) = 0.86977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5789
2.3857 2.0271 1.3255 1.3255 1.0763 1.0763 1.1136 1.0509 1.0509 1.0577
0.7616 0.7616 0.4878 0.4878 0.7361 0.6829 0.6829 0.0231 0.4899 0.4899
0.0928 0.0928 0.4541 0.4341 0.4341 0.1743 0.1743 0.3526 0.1508 0.3260
0.2938 0.2938 0.2421 0.2421 0.1798 0.1798 0.1915 0.2252 0.2252 0.2390
0.2779 0.2614 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.42891171
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404333.62791663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24700491
PAW double counting = 61152.38341559 -59531.08226148
entropy T*S EENTRO = -0.02231422
eigenvalues EBANDS = -2537.25487938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.53211861 eV
energy without entropy = -403.50980439 energy(sigma->0) = -403.52468054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9377
total energy-change (2. order) : 0.1396807E-01 (-0.1574155E-04)
number of electron 674.0000008 magnetization 24.3066575
augmentation part 200.1189881 magnetization 19.2591764
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.291332 electrons x Angstroem
Tr[quadrupol] -14393.660205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002483 eV
added-field ion interaction 26.771168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84895E+00 rms(broyden)= 0.84895E+00
rms(prec ) = 0.87017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5702
2.3695 2.0608 1.3392 1.3392 1.1203 1.1203 1.0905 1.0905 1.0096 1.0096
0.7644 0.7644 0.5071 0.5071 0.7317 0.7155 0.6417 0.4955 0.4955 0.0668
0.0668 0.4648 0.4648 0.0491 0.0491 0.4049 0.2177 0.2177 0.3471 0.3040
0.3040 0.2864 0.2864 0.1553 0.2466 0.2466 0.1740 0.1740 0.1892 0.2076
0.2194 0.2654 0.2540 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.42097743
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404333.63731872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26270520
PAW double counting = 61152.43153558 -59531.13055126
entropy T*S EENTRO = -0.02230643
eigenvalues EBANDS = -2537.23911325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.51815054 eV
energy without entropy = -403.49584411 energy(sigma->0) = -403.51071507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 175) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12467
total energy-change (2. order) : 0.1302214E-02 (-0.5847389E-04)
number of electron 674.0000008 magnetization 25.3691267
augmentation part 200.1132173 magnetization 20.3142666
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.284840 electrons x Angstroem
Tr[quadrupol] -14393.688805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002374 eV
added-field ion interaction 26.174575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85118E+00 rms(broyden)= 0.85118E+00
rms(prec ) = 0.87310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5634
1.8692 1.8692 1.4899 1.3565 0.9777 0.9777 0.9631 0.9081 0.9081 0.6986
0.6986 0.7365 0.7365 0.7004 0.6245 0.6245 0.0221 0.5236 0.5236 0.0394
0.2368 0.2368 0.3867 0.3867 0.4008 0.3042 0.3042 0.1623 0.1623 0.1709
0.1709 0.1918 0.3114 0.2981 0.2855 0.2855 0.2321 0.2470 0.2470 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.82449418
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404335.33598620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.26638397
PAW double counting = 61152.48051909 -59531.18087266
entropy T*S EENTRO = -0.02233913
eigenvalues EBANDS = -2534.94496847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.51684833 eV
energy without entropy = -403.49450920 energy(sigma->0) = -403.50940195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 176) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2377891E-01 (-0.4217903E-01)
number of electron 674.0000008 magnetization 25.3944364
augmentation part 199.8705389 magnetization 19.5099384
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.133981 electrons x Angstroem
Tr[quadrupol] -14395.196358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction 12.311848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82999E+00 rms(broyden)= 0.82961E+00
rms(prec ) = 0.87253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5664
1.9213 1.9213 1.4887 1.3642 1.0075 1.0075 1.0168 0.8707 0.8707 0.6846
0.6846 0.7492 0.7492 0.7165 0.6727 0.6727 0.0387 0.4859 0.4859 0.5040
0.0212 0.3788 0.3788 0.2369 0.2369 0.3668 0.1621 0.1621 0.1651 0.1825
0.1825 0.3194 0.3194 0.3264 0.3264 0.2333 0.2460 0.2460 0.2882 0.2659
0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.96361578
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404380.75713964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42362170
PAW double counting = 61231.27738348 -59609.98045880
entropy T*S EENTRO = -0.02959714
eigenvalues EBANDS = -2475.78641570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.49306942 eV
energy without entropy = -403.46347228 energy(sigma->0) = -403.48320371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 177) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2124747E-01 (-0.6805167E-02)
number of electron 674.0000008 magnetization 25.2417754
augmentation part 199.7957222 magnetization 19.1692900
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.103717 electrons x Angstroem
Tr[quadrupol] -14395.273267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction 9.530779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89072E+00 rms(broyden)= 0.89061E+00
rms(prec ) = 0.94764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5645
1.9474 1.9474 1.4887 1.3781 1.0429 1.0429 0.9971 0.8803 0.8803 0.6717
0.6717 0.7564 0.7564 0.7214 0.6661 0.6661 0.3172 0.3172 0.0120 0.0203
0.5634 0.4839 0.4839 0.3789 0.3789 0.1575 0.1575 0.3130 0.3130 0.1740
0.1740 0.1843 0.3215 0.3215 0.3309 0.2110 0.2416 0.2416 0.2907 0.2765
0.2652 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.18275652
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404385.20366943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43830883
PAW double counting = 61235.72514464 -59614.45806640
entropy T*S EENTRO = -0.02575792
eigenvalues EBANDS = -2468.56895402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.51431689 eV
energy without entropy = -403.48855897 energy(sigma->0) = -403.50573092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 178) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17908
total energy-change (2. order) : 0.1742459E+00 (-0.4132032E-02)
number of electron 674.0000008 magnetization 25.2326779
augmentation part 199.7851883 magnetization 19.2441923
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.099676 electrons x Angstroem
Tr[quadrupol] -14395.373088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction 9.159479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93887E+00 rms(broyden)= 0.93885E+00
rms(prec ) = 0.99234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5657
1.9516 1.9516 1.4939 1.3848 1.0924 1.0924 0.9526 0.6702 0.6702 0.8686
0.8686 0.7816 0.7816 0.7419 0.7419 0.7247 0.3782 0.3782 0.0481 0.5385
0.5385 0.4078 0.4078 0.0464 0.3685 0.3204 0.3204 0.3386 0.3386 0.1517
0.1617 0.1617 0.2339 0.2339 0.1816 0.1929 0.1929 0.2748 0.2748 0.2902
0.2481 0.2635 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.81148081
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404386.73665480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.60053692
PAW double counting = 61236.10618376 -59614.87150390
entropy T*S EENTRO = -0.02391154
eigenvalues EBANDS = -2466.62212315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.34007101 eV
energy without entropy = -403.31615947 energy(sigma->0) = -403.33210050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 179) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17759
total energy-change (2. order) : 0.1848951E+00 (-0.1602505E-02)
number of electron 674.0000008 magnetization 25.3241545
augmentation part 199.7833994 magnetization 19.3230151
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.077290 electrons x Angstroem
Tr[quadrupol] -14395.191366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction 5.257531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97250E+00 rms(broyden)= 0.97250E+00
rms(prec ) = 0.10297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5834
1.9787 1.9787 1.4427 1.4427 1.3009 1.3009 0.7794 0.7794 0.9695 0.9695
0.8612 0.8612 0.7416 0.7416 0.7716 0.7296 0.5370 0.5370 0.0219 0.5030
0.5030 0.0593 0.3880 0.3880 0.2422 0.2422 0.1358 0.3747 0.3266 0.3266
0.3507 0.3507 0.1573 0.1741 0.1741 0.1812 0.1953 0.2799 0.2799 0.2908
0.2295 0.2477 0.2584 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.90964848
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404386.21962142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79507782
PAW double counting = 61231.81037096 -59610.60527776
entropy T*S EENTRO = -0.02311184
eigenvalues EBANDS = -2463.21818304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.15517591 eV
energy without entropy = -403.13206407 energy(sigma->0) = -403.14747196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 180) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17780
total energy-change (2. order) : 0.2683017E+00 (-0.2565853E-02)
number of electron 674.0000008 magnetization 25.8671913
augmentation part 199.7957197 magnetization 19.8249193
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.067540 electrons x Angstroem
Tr[quadrupol] -14395.106574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction 3.788237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10371E+01 rms(broyden)= 0.10371E+01
rms(prec ) = 0.10925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5893
1.9556 1.8077 1.4980 1.4980 1.4009 1.3113 0.6111 0.6111 0.8521 0.8521
0.8533 0.7388 0.7388 0.7797 0.7363 0.6598 0.6598 0.0735 0.4731 0.4731
0.0498 0.4464 0.2483 0.2483 0.3222 0.3222 0.1605 0.1605 0.1671 0.1858
0.1858 0.3379 0.3261 0.2123 0.2994 0.2715 0.2715 0.2704 0.2465 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.44039626
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404388.10792655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.06795575
PAW double counting = 61224.56243079 -59603.41772351
entropy T*S EENTRO = -0.02283943
eigenvalues EBANDS = -2459.80508841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.88687419 eV
energy without entropy = -402.86403476 energy(sigma->0) = -402.87926105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 181) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.5713169E+00 (-0.2587867E-01)
number of electron 674.0000008 magnetization 25.9704402
augmentation part 200.0154958 magnetization 20.1589724
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.082379 electrons x Angstroem
Tr[quadrupol] -14395.176704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction 4.128963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12271E+01 rms(broyden)= 0.12270E+01
rms(prec ) = 0.12603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5888
1.9498 1.8421 1.5077 1.5077 1.3981 1.3068 0.6127 0.6127 0.8858 0.8858
0.8507 0.7452 0.7452 0.0762 0.7828 0.7664 0.6841 0.6841 0.0466 0.4499
0.4499 0.2499 0.2499 0.4384 0.4012 0.3879 0.1594 0.1594 0.1634 0.1846
0.1846 0.2212 0.3390 0.2765 0.2765 0.2967 0.2967 0.2463 0.2728 0.2728
0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78105694
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404384.21783834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56993900
PAW double counting = 61260.87387994 -59639.92539409
entropy T*S EENTRO = -0.02634308
eigenvalues EBANDS = -2463.76677860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.31555733 eV
energy without entropy = -402.28921425 energy(sigma->0) = -402.30677631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 182) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1492635E+00 (-0.9850274E-02)
number of electron 674.0000008 magnetization 25.8240041
augmentation part 199.9186969 magnetization 19.8197434
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.036825 electrons x Angstroem
Tr[quadrupol] -14395.616447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.735849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12884E+01 rms(broyden)= 0.12884E+01
rms(prec ) = 0.13259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
1.9753 1.8245 1.6498 1.6498 1.5225 1.3369 0.6676 0.6676 0.9237 0.9237
0.9163 0.7685 0.7685 0.8285 0.7824 0.7019 0.7019 0.0331 0.5588 0.4675
0.4675 0.0344 0.4437 0.2531 0.2531 0.3406 0.3406 0.1520 0.1520 0.1634
0.1850 0.1850 0.3098 0.3098 0.2841 0.2841 0.2258 0.2258 0.2855 0.2682
0.2682 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.38810173
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404397.11420777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69959277
PAW double counting = 61254.56718575 -59633.61387761
entropy T*S EENTRO = -0.02436271
eigenvalues EBANDS = -2448.46464692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.16629387 eV
energy without entropy = -402.14193116 energy(sigma->0) = -402.15817297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 183) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.3019422E+00 (-0.1061961E-01)
number of electron 674.0000008 magnetization 25.4322604
augmentation part 199.8921520 magnetization 19.3717615
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.007685 electrons x Angstroem
Tr[quadrupol] -14395.953192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.408116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14608E+01 rms(broyden)= 0.14608E+01
rms(prec ) = 0.14993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6214
2.1280 2.0078 1.8626 1.6649 1.6649 1.3316 0.6794 0.6794 0.9760 0.9760
0.9482 0.7617 0.7617 0.8058 0.8058 0.7131 0.7131 0.0578 0.5829 0.4819
0.4819 0.0374 0.4494 0.4311 0.2598 0.2598 0.3127 0.3127 0.3277 0.3277
0.1523 0.1523 0.1756 0.1756 0.1928 0.2062 0.2302 0.3002 0.2655 0.2655
0.2745 0.2745 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24417514
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404407.31435901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.44989136
PAW double counting = 61246.94405336 -59626.03024791
entropy T*S EENTRO = -0.02119062
eigenvalues EBANDS = -2436.13647925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.46823603 eV
energy without entropy = -402.44704541 energy(sigma->0) = -402.46117249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 184) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1164893E+01 (-0.2992368E-01)
number of electron 674.0000008 magnetization 24.8041252
augmentation part 199.8211067 magnetization 18.6964670
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.118898 electrons x Angstroem
Tr[quadrupol] -14397.027775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -5.959301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18134E+01 rms(broyden)= 0.18133E+01
rms(prec ) = 0.18571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6331
2.7932 2.0055 1.6805 1.5559 1.5559 1.4189 0.6948 0.6948 1.0127 1.0127
0.9662 0.9662 0.9014 0.7293 0.7293 0.7668 0.6479 0.6050 0.6050 0.0014
0.4829 0.4829 0.0412 0.2877 0.2877 0.4465 0.1514 0.1514 0.1753 0.1836
0.1836 0.1904 0.3319 0.3319 0.3315 0.2275 0.3129 0.2983 0.2483 0.2765
0.2765 0.2670 0.2670 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.69257784
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404433.85968611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47286497
PAW double counting = 61235.41872130 -59614.56673804
entropy T*S EENTRO = -0.01828398
eigenvalues EBANDS = -2404.16850578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.63312891 eV
energy without entropy = -403.61484492 energy(sigma->0) = -403.62703425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 185) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1374283E+01 (-0.5119221E-01)
number of electron 674.0000008 magnetization 25.2194683
augmentation part 199.7585207 magnetization 19.0755162
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.209202 electrons x Angstroem
Tr[quadrupol] -14397.852896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001280 eV
added-field ion interaction -8.612920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21984E+01 rms(broyden)= 0.21984E+01
rms(prec ) = 0.22418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
3.0592 1.8193 1.5807 1.5807 1.5308 1.3204 0.7098 0.7098 0.9861 0.9861
0.8681 0.8681 0.8705 0.7807 0.6100 0.6100 0.6169 0.3300 0.3300 0.0323
0.0736 0.4096 0.4096 0.4169 0.3914 0.1332 0.1564 0.3299 0.3299 0.1762
0.1875 0.1970 0.3087 0.2172 0.2880 0.2562 0.2562 0.2704 0.2360 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.03809244
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404457.88955919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28415811
PAW double counting = 61201.95064683 -59581.14456729
entropy T*S EENTRO = -0.01602598
eigenvalues EBANDS = -2377.62607780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.00741199 eV
energy without entropy = -404.99138601 energy(sigma->0) = -405.00207000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 186) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2550408E+00 (-0.7782339E-02)
number of electron 674.0000008 magnetization 25.3078407
augmentation part 199.7119858 magnetization 19.0234432
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.240855 electrons x Angstroem
Tr[quadrupol] -14397.903063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001697 eV
added-field ion interaction -9.197475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20560E+01 rms(broyden)= 0.20560E+01
rms(prec ) = 0.21098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6371
3.3002 1.7716 1.5688 1.5485 1.5485 1.3214 0.7391 0.7391 0.9999 0.9999
0.8849 0.8849 0.8702 0.7720 0.6277 0.6277 0.5949 0.3532 0.3532 0.0335
0.4218 0.4218 0.0731 0.4338 0.3897 0.3396 0.3396 0.1381 0.2256 0.2256
0.1721 0.1824 0.1824 0.1903 0.2282 0.2282 0.2460 0.3028 0.2910 0.2689
0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.45312054
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404461.98362658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64277821
PAW double counting = 61228.98520298 -59608.10013256
entropy T*S EENTRO = -0.01876305
eigenvalues EBANDS = -2373.12687163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.75237121 eV
energy without entropy = -404.73360815 energy(sigma->0) = -404.74611686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 187) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17864
total energy-change (2. order) :-0.6298488E-01 (-0.2072936E-02)
number of electron 674.0000008 magnetization 25.2317281
augmentation part 199.7097651 magnetization 18.8654561
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.256156 electrons x Angstroem
Tr[quadrupol] -14398.232891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001920 eV
added-field ion interaction -9.017463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21337E+01 rms(broyden)= 0.21337E+01
rms(prec ) = 0.21838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
3.3288 1.8785 1.5522 1.5522 1.5121 1.3351 0.7627 0.7627 1.0031 1.0031
0.9274 0.9274 0.8671 0.7703 0.6580 0.6580 0.3792 0.3792 0.5134 0.5134
0.0354 0.4238 0.4238 0.0847 0.3880 0.2630 0.2630 0.3382 0.3382 0.1419
0.1565 0.1723 0.1880 0.1880 0.3021 0.2931 0.2140 0.2784 0.2639 0.2514
0.2415 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.63290976
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404468.08945344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58034106
PAW double counting = 61229.52138828 -59608.65616084
entropy T*S EENTRO = -0.01880246
eigenvalues EBANDS = -2367.18149935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.81535609 eV
energy without entropy = -404.79655363 energy(sigma->0) = -404.80908861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 188) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15221
total energy-change (2. order) :-0.1409582E-01 (-0.2167419E-03)
number of electron 674.0000008 magnetization 25.2003325
augmentation part 199.7151832 magnetization 18.8785528
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.248730 electrons x Angstroem
Tr[quadrupol] -14398.159603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001810 eV
added-field ion interaction -8.756058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21085E+01 rms(broyden)= 0.21085E+01
rms(prec ) = 0.21585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
3.3239 1.9314 1.6037 1.6037 1.5588 1.3902 0.8007 0.8007 1.0589 1.0589
0.7422 0.7422 0.8726 0.8178 0.8178 0.7493 0.6133 0.6133 0.0075 0.2991
0.2991 0.0649 0.4102 0.4102 0.4340 0.4340 0.4003 0.1315 0.3359 0.3359
0.1502 0.1698 0.1828 0.1876 0.3071 0.2026 0.2962 0.2155 0.2732 0.2639
0.2433 0.2494 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.89442440
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404465.87125863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56894748
PAW double counting = 61226.97671588 -59606.10590883
entropy T*S EENTRO = -0.01884874
eigenvalues EBANDS = -2369.66944437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.82945192 eV
energy without entropy = -404.81060318 energy(sigma->0) = -404.82316900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 189) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11662
total energy-change (2. order) : 0.2479667E-02 (-0.3038820E-04)
number of electron 674.0000008 magnetization 25.4588799
augmentation part 199.7159731 magnetization 19.1597915
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.247527 electrons x Angstroem
Tr[quadrupol] -14398.156159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001792 eV
added-field ion interaction -8.713697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21032E+01 rms(broyden)= 0.21032E+01
rms(prec ) = 0.21531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
3.3450 1.9736 1.5328 1.5328 1.5931 1.4470 0.8193 0.8193 1.0612 1.0612
0.8049 0.8049 0.8727 0.8727 0.8765 0.7245 0.6396 0.6396 0.0302 0.2772
0.2772 0.5113 0.0588 0.4182 0.4182 0.4181 0.4002 0.1299 0.1479 0.3362
0.3362 0.1705 0.1866 0.1866 0.2047 0.2047 0.3149 0.2481 0.2481 0.2422
0.2560 0.2933 0.2774 0.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.93680317
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404465.67818352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57040948
PAW double counting = 61226.40481357 -59605.53359264
entropy T*S EENTRO = -0.01866075
eigenvalues EBANDS = -2369.90448245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.82697225 eV
energy without entropy = -404.80831149 energy(sigma->0) = -404.82075200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 190) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17867
total energy-change (2. order) :-0.1154554E+00 (-0.2162770E-02)
number of electron 674.0000008 magnetization 25.8970256
augmentation part 199.7186222 magnetization 19.3627109
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.250568 electrons x Angstroem
Tr[quadrupol] -14398.165524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001837 eV
added-field ion interaction -8.820769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21565E+01 rms(broyden)= 0.21565E+01
rms(prec ) = 0.22044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
3.3891 1.8150 1.4606 1.4606 1.4834 1.2677 1.2677 0.7572 0.7572 0.9119
0.9119 0.7725 0.7420 0.7420 0.5590 0.5590 0.6590 0.0239 0.4673 0.4673
0.0664 0.4168 0.3652 0.3652 0.1990 0.1990 0.1645 0.1706 0.1706 0.3129
0.3129 0.2029 0.2029 0.2406 0.2406 0.2569 0.2569 0.3001 0.2864 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.82968667
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404466.34152964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48368704
PAW double counting = 61227.07964852 -59606.22826222
entropy T*S EENTRO = -0.01997651
eigenvalues EBANDS = -2369.14160238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.94242762 eV
energy without entropy = -404.92245111 energy(sigma->0) = -404.93576878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 191) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1360646E+00 (-0.3095777E-01)
number of electron 674.0000008 magnetization 26.3539693
augmentation part 199.7735527 magnetization 19.4783788
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.280616 electrons x Angstroem
Tr[quadrupol] -14398.507036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002304 eV
added-field ion interaction -8.204048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23210E+01 rms(broyden)= 0.23210E+01
rms(prec ) = 0.23812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6463
3.2582 1.9368 1.6044 1.3938 1.3938 1.2743 1.2743 0.7543 0.7543 0.9345
0.9345 0.6775 0.6775 0.8318 0.7810 0.7810 0.6565 0.6565 0.0557 0.0557
0.4201 0.4201 0.4051 0.4051 0.3426 0.3426 0.1857 0.1857 0.1645 0.1717
0.1717 0.2171 0.2171 0.3090 0.2999 0.2879 0.2909 0.2372 0.2372 0.2503
0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.44594112
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404469.64210838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82377611
PAW double counting = 61179.26580947 -59558.53052478
entropy T*S EENTRO = -0.01747337
eigenvalues EBANDS = -2366.54770412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.80636306 eV
energy without entropy = -404.78888969 energy(sigma->0) = -404.80053861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 192) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2810746E+00 (-0.8646340E-02)
number of electron 674.0000008 magnetization 26.8950936
augmentation part 199.7878698 magnetization 19.7205725
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.268162 electrons x Angstroem
Tr[quadrupol] -14398.507971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002104 eV
added-field ion interaction -7.039822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22337E+01 rms(broyden)= 0.22337E+01
rms(prec ) = 0.22857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6518
2.9766 2.1982 1.7684 1.4425 1.4425 0.7728 0.7728 1.3058 1.1764 1.1764
0.9086 0.9086 0.6480 0.6480 0.7676 0.7450 0.7450 0.6532 0.0204 0.0790
0.4666 0.4075 0.4075 0.4116 0.3576 0.3576 0.1668 0.1668 0.1692 0.1871
0.1871 0.2275 0.2275 0.3203 0.3203 0.2161 0.2957 0.2957 0.2878 0.2378
0.2536 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.61036674
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404466.31074200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00664031
PAW double counting = 61189.65440215 -59568.89449439
entropy T*S EENTRO = -0.01947757
eigenvalues EBANDS = -2370.96790458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.52528845 eV
energy without entropy = -404.50581088 energy(sigma->0) = -404.51879593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 193) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2619684E+00 (-0.8650738E-02)
number of electron 674.0000008 magnetization 27.3085366
augmentation part 199.8256191 magnetization 19.7122119
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.238564 electrons x Angstroem
Tr[quadrupol] -14398.202223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001665 eV
added-field ion interaction -5.551035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21685E+01 rms(broyden)= 0.21685E+01
rms(prec ) = 0.22177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6629
2.5784 2.5784 2.0148 1.5810 1.5810 1.3131 1.1972 1.1972 0.7701 0.7701
0.9031 0.9031 0.7888 0.7888 0.8164 0.0801 0.6128 0.6128 0.6525 0.6281
0.0882 0.4124 0.4124 0.4042 0.3735 0.3453 0.3453 0.1679 0.1679 0.1684
0.1839 0.1839 0.2216 0.2216 0.2163 0.3107 0.3107 0.2988 0.2891 0.2721
0.2381 0.2530 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.09959245
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404458.31857816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.25202122
PAW double counting = 61193.54817452 -59572.74540906
entropy T*S EENTRO = -0.02126610
eigenvalues EBANDS = -2380.47377585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.26332008 eV
energy without entropy = -404.24205399 energy(sigma->0) = -404.25623138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 194) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.5883020E+00 (-0.3070723E-01)
number of electron 674.0000008 magnetization 28.1883785
augmentation part 199.9446113 magnetization 20.3201102
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.123066 electrons x Angstroem
Tr[quadrupol] -14396.953538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction -2.863575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18454E+01 rms(broyden)= 0.18454E+01
rms(prec ) = 0.18874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6666
2.7550 2.7550 1.9607 1.6465 1.6465 1.3031 0.7525 0.7525 1.2453 1.1538
0.1861 0.8811 0.8811 0.7916 0.7916 0.8307 0.6016 0.6016 0.7127 0.6235
0.0931 0.4047 0.4047 0.4035 0.3905 0.3905 0.3301 0.3301 0.1862 0.1862
0.1599 0.1737 0.1737 0.1963 0.2234 0.2234 0.2374 0.2537 0.2537 0.2583
0.2865 0.3007 0.3007 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.78827410
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404428.70333043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78835454
PAW double counting = 61189.56520736 -59568.61672899
entropy T*S EENTRO = -0.02474331
eigenvalues EBANDS = -2412.86797221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.67501805 eV
energy without entropy = -403.65027474 energy(sigma->0) = -403.66677028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 195) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) : 0.1629056E+00 (-0.1121121E-01)
number of electron 674.0000008 magnetization 29.7915255
augmentation part 199.9967508 magnetization 21.3179001
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.087487 electrons x Angstroem
Tr[quadrupol] -14396.481964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -1.513642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17531E+01 rms(broyden)= 0.17531E+01
rms(prec ) = 0.17901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6265
2.0166 2.0166 1.7107 1.4642 1.3370 1.1971 1.1971 0.7961 0.7961 0.8901
0.8901 0.8774 0.8330 0.3382 0.3382 0.7027 0.6330 0.6330 0.5724 0.5724
0.0383 0.4139 0.4139 0.3967 0.1429 0.1667 0.1791 0.1922 0.1922 0.3553
0.2622 0.2622 0.2315 0.3122 0.3122 0.3045 0.2861 0.2755 0.2552 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.13842696
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404421.82094925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.07634357
PAW double counting = 61203.57579556 -59582.55852811
entropy T*S EENTRO = -0.02608155
eigenvalues EBANDS = -2421.29304047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.51211241 eV
energy without entropy = -403.48603086 energy(sigma->0) = -403.50341856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 196) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1619535E+01 (-0.4635412E-01)
number of electron 674.0000008 magnetization 30.1576426
augmentation part 200.1081833 magnetization 21.0574334
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.001536 electrons x Angstroem
Tr[quadrupol] -14395.108794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.021986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13376E+01 rms(broyden)= 0.13375E+01
rms(prec ) = 0.13803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6190
2.0154 2.0154 1.7377 1.4492 1.3687 1.2257 1.2257 0.8196 0.8196 0.8947
0.8947 0.8762 0.8446 0.3202 0.3202 0.7065 0.6049 0.6049 0.6070 0.5875
0.0812 0.0812 0.4156 0.4156 0.4167 0.1527 0.3552 0.1696 0.1823 0.1962
0.2339 0.2339 0.3310 0.2316 0.3052 0.3052 0.2864 0.2711 0.2711 0.2504
0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67427892
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404395.02928158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.67719354
PAW double counting = 61244.79722736 -59623.68760579
entropy T*S EENTRO = -0.02011708
eigenvalues EBANDS = -2449.70019403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.89257777 eV
energy without entropy = -401.87246069 energy(sigma->0) = -401.88587207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 197) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.7338374E-01 (-0.3971900E-02)
number of electron 674.0000008 magnetization 30.2766209
augmentation part 200.0804589 magnetization 20.9469967
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.016821 electrons x Angstroem
Tr[quadrupol] -14395.282366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.190647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13487E+01 rms(broyden)= 0.13487E+01
rms(prec ) = 0.13781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6287
2.0731 2.0731 1.6713 1.4500 1.3722 1.2415 1.2415 0.9110 0.9110 0.5129
0.5129 0.8369 0.8369 0.9023 0.8361 0.6938 0.6938 0.6287 0.6287 0.0330
0.5117 0.5117 0.4109 0.4109 0.3742 0.1544 0.1544 0.2362 0.2362 0.1678
0.1817 0.1878 0.3292 0.3134 0.3134 0.3053 0.2297 0.2830 0.2680 0.2519
0.2565 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84293113
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404401.05130472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62598301
PAW double counting = 61252.69591609 -59631.54114457
entropy T*S EENTRO = -0.01857677
eigenvalues EBANDS = -2443.91568657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.96596151 eV
energy without entropy = -401.94738473 energy(sigma->0) = -401.95976925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 198) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15542
total energy-change (2. order) : 0.2066351E-01 (-0.1858190E-03)
number of electron 674.0000008 magnetization 30.7445494
augmentation part 200.0755432 magnetization 21.3445635
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.015262 electrons x Angstroem
Tr[quadrupol] -14395.233306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.172974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13393E+01 rms(broyden)= 0.13393E+01
rms(prec ) = 0.13697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
2.0557 2.0557 1.2638 1.2638 1.5256 1.3574 1.2971 1.2971 1.2445 0.7822
0.7822 0.9181 0.0192 0.8043 0.7356 0.7356 0.7350 0.6048 0.6048 0.6321
0.6321 0.0561 0.4641 0.4304 0.4304 0.1633 0.1674 0.1843 0.1843 0.2242
0.2242 0.3465 0.3120 0.3120 0.3220 0.3055 0.3055 0.2269 0.2805 0.2716
0.2468 0.2468 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82525992
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404400.82407395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.65905009
PAW double counting = 61253.97480111 -59632.80556000
entropy T*S EENTRO = -0.01806051
eigenvalues EBANDS = -2444.15263554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94529800 eV
energy without entropy = -401.92723749 energy(sigma->0) = -401.93927783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 199) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17547
total energy-change (2. order) : 0.8553300E-01 (-0.8957945E-03)
number of electron 674.0000008 magnetization 31.6267849
augmentation part 200.0678159 magnetization 22.0044719
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.032508 electrons x Angstroem
Tr[quadrupol] -14395.040178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.368440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12962E+01 rms(broyden)= 0.12962E+01
rms(prec ) = 0.13255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6545
2.0985 2.0985 1.6323 1.6323 1.5038 1.3365 1.3002 1.3002 1.1594 0.8540
0.8540 0.8809 0.8411 0.8411 0.7274 0.7274 0.6144 0.6144 0.5898 0.5898
0.4128 0.4128 0.0546 0.4410 0.4069 0.4069 0.1374 0.1666 0.1757 0.3514
0.1865 0.1996 0.2144 0.2453 0.2453 0.3223 0.3069 0.3069 0.2888 0.2888
0.2699 0.2510 0.2510 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02070126
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404398.89895373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.78112920
PAW double counting = 61257.22271480 -59636.01093904
entropy T*S EENTRO = -0.01593132
eigenvalues EBANDS = -2446.35440707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.85976500 eV
energy without entropy = -401.84383368 energy(sigma->0) = -401.85445456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 200) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17656
total energy-change (2. order) : 0.6900843E-01 (-0.1001989E-02)
number of electron 674.0000008 magnetization 31.6267849
augmentation part 200.0678159 magnetization 22.0044719
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.051245 electrons x Angstroem
Tr[quadrupol] -14394.791762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 0.580814 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23302981
Ewald energy TEWEN = 354403.44528758
-Hartree energ DENC = -404396.14863536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92483875
PAW double counting = 61258.89848068 -59637.65971986
entropy T*S EENTRO = -0.01192808
eigenvalues EBANDS = -2449.42274340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.79075656 eV
energy without entropy = -401.77882848 energy(sigma->0) = -401.78678054
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8609 2 -73.9586 3 -73.8136 4 -73.7574 5 -73.8394
6 -73.7260 7 -73.8078 8 -73.8595 9 -73.6817 10 -73.7188
11 -73.7741 12 -73.6743 13 -73.7718 14 -73.8507 15 -73.8010
16 -73.7572 17 -74.2401 18 -74.2340 19 -74.2746 20 -74.0406
21 -74.3682 22 -74.3131 23 -74.3238 24 -74.0633 25 -74.0821
26 -74.3299 27 -74.2274 28 -73.8564 29 -74.2640 30 -74.1709
31 -74.0718 32 -74.1513 33 -74.1609 34 -74.2995 35 -74.1103
36 -74.1395 37 -74.3206 38 -74.2542 39 -74.1979 40 -74.1645
41 -74.3602 42 -74.1251 43 -74.2070 44 -74.2238 45 -74.2542
46 -74.2909 47 -74.2946 48 -74.2287 49 -73.8020 50 -73.6874
51 -73.7142 52 -73.8324 53 -73.8086 54 -73.8160 55 -73.8192
56 -73.7998 57 -73.7113 58 -73.7680 59 -73.7615 60 -73.8398
61 -73.7609 62 -73.7283 63 -73.6888 64 -73.8413 65 -37.3878
66 -41.6190 67 -39.4061 68 -39.7037 69 -76.8052 70 -76.5016
71 -76.7080 72 -75.3114 73 -95.3173
E-fermi : -0.0907 XC(G=0): -3.7629 alpha+bet : -5.3829
Fermi energy: -0.0907388333
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0592 1.00000
2 -20.7581 1.00000
3 -20.4608 1.00000
4 -19.3262 1.00000
5 -12.3197 1.00000
6 -9.7827 1.00000
7 -9.1629 1.00000
8 -8.4341 1.00000
9 -8.0695 1.00000
10 -7.9664 1.00000
11 -7.9604 1.00000
12 -7.9562 1.00000
13 -7.9315 1.00000
14 -7.9267 1.00000
15 -7.9142 1.00000
16 -7.3289 1.00000
17 -7.2834 1.00000
18 -7.0579 1.00000
19 -7.0516 1.00000
20 -7.0465 1.00000
21 -7.0248 1.00000
22 -6.9088 1.00000
23 -6.8980 1.00000
24 -6.8870 1.00000
25 -6.8772 1.00000
26 -6.8751 1.00000
27 -6.8723 1.00000
28 -6.8615 1.00000
29 -6.8513 1.00000
30 -6.8464 1.00000
31 -6.7449 1.00000
32 -6.4716 1.00000
33 -6.4644 1.00000
34 -6.4616 1.00000
35 -6.2858 1.00000
36 -6.1409 1.00000
37 -6.1394 1.00000
38 -6.1338 1.00000
39 -6.1311 1.00000
40 -6.1295 1.00000
41 -6.1255 1.00000
42 -6.1245 1.00000
43 -6.1235 1.00000
44 -6.1209 1.00000
45 -6.1191 1.00000
46 -6.1155 1.00000
47 -6.1107 1.00000
48 -6.1105 1.00000
49 -6.1070 1.00000
50 -6.0893 1.00000
51 -6.0276 1.00000
52 -6.0200 1.00000
53 -6.0060 1.00000
54 -5.9953 1.00000
55 -5.9903 1.00000
56 -5.9844 1.00000
57 -5.9825 1.00000
58 -5.9685 1.00000
59 -5.9575 1.00000
60 -5.7820 1.00000
61 -5.7689 1.00000
62 -5.7632 1.00000
63 -5.7601 1.00000
64 -5.7551 1.00000
65 -5.7386 1.00000
66 -5.6521 1.00000
67 -5.6461 1.00000
68 -5.6401 1.00000
69 -5.6286 1.00000
70 -5.6246 1.00000
71 -5.6202 1.00000
72 -5.3409 1.00000
73 -5.3268 1.00000
74 -5.3215 1.00000
75 -5.3116 1.00000
76 -5.3033 1.00000
77 -5.2977 1.00000
78 -5.2657 1.00000
79 -5.2330 1.00000
80 -5.2177 1.00000
81 -5.1880 1.00000
82 -5.1768 1.00000
83 -5.1676 1.00000
84 -5.1535 1.00000
85 -5.1457 1.00000
86 -5.1355 1.00000
87 -5.1119 1.00000
88 -5.1041 1.00000
89 -5.0934 1.00000
90 -5.0903 1.00000
91 -5.0834 1.00000
92 -5.0785 1.00000
93 -5.0514 1.00000
94 -4.7300 1.00000
95 -4.7165 1.00000
96 -4.7145 1.00000
97 -4.7063 1.00000
98 -4.7019 1.00000
99 -4.6984 1.00000
100 -4.6462 1.00000
101 -4.6406 1.00000
102 -4.6401 1.00000
103 -4.6356 1.00000
104 -4.6309 1.00000
105 -4.6259 1.00000
106 -4.6207 1.00000
107 -4.6172 1.00000
108 -4.6160 1.00000
109 -4.6118 1.00000
110 -4.6069 1.00000
111 -4.6023 1.00000
112 -4.5241 1.00000
113 -4.5115 1.00000
114 -4.5061 1.00000
115 -4.5004 1.00000
116 -4.4896 1.00000
117 -4.4852 1.00000
118 -4.2943 1.00000
119 -4.2278 1.00000
120 -4.2205 1.00000
121 -4.2147 1.00000
122 -4.2116 1.00000
123 -4.2038 1.00000
124 -4.2001 1.00000
125 -4.1985 1.00000
126 -4.1920 1.00000
127 -4.1111 1.00000
128 -4.1051 1.00000
129 -4.0964 1.00000
130 -4.0793 1.00000
131 -4.0688 1.00000
132 -4.0575 1.00000
133 -4.0416 1.00000
134 -4.0380 1.00000
135 -4.0353 1.00000
136 -4.0264 1.00000
137 -4.0005 1.00000
138 -3.9248 1.00000
139 -3.8942 1.00000
140 -3.8905 1.00000
141 -3.8886 1.00000
142 -3.8849 1.00000
143 -3.8785 1.00000
144 -3.8752 1.00000
145 -3.8684 1.00000
146 -3.8647 1.00000
147 -3.8177 1.00000
148 -3.7959 1.00000
149 -3.7918 1.00000
150 -3.6719 1.00000
151 -3.6679 1.00000
152 -3.6616 1.00000
153 -3.6558 1.00000
154 -3.6522 1.00000
155 -3.6498 1.00000
156 -3.6130 1.00000
157 -3.5964 1.00000
158 -3.5932 1.00000
159 -3.5821 1.00000
160 -3.4066 1.00000
161 -3.4022 1.00000
162 -3.3989 1.00000
163 -3.3917 1.00000
164 -3.3879 1.00000
165 -3.3840 1.00000
166 -3.3329 1.00000
167 -3.3133 1.00000
168 -3.3100 1.00000
169 -3.3038 1.00000
170 -3.3021 1.00000
171 -3.3003 1.00000
172 -3.2942 1.00000
173 -3.2774 1.00000
174 -3.2610 1.00000
175 -3.2540 1.00000
176 -3.2518 1.00000
177 -3.2448 1.00000
178 -3.2442 1.00000
179 -3.2398 1.00000
180 -3.2380 1.00000
181 -3.2229 1.00000
182 -3.2223 1.00000
183 -3.2155 1.00000
184 -3.2108 1.00000
185 -3.2099 1.00000
186 -3.2089 1.00000
187 -3.2022 1.00000
188 -3.2002 1.00000
189 -3.1972 1.00000
190 -3.1939 1.00000
191 -3.1916 1.00000
192 -3.1861 1.00000
193 -3.1726 1.00000
194 -3.0985 1.00000
195 -3.0915 1.00000
196 -3.0832 1.00000
197 -3.0679 1.00000
198 -3.0611 1.00000
199 -3.0551 1.00000
200 -3.0434 1.00000
201 -3.0211 1.00000
202 -3.0180 1.00000
203 -3.0142 1.00000
204 -3.0067 1.00000
205 -2.9983 1.00000
206 -2.9554 1.00000
207 -2.9482 1.00000
208 -2.9276 1.00000
209 -2.9217 1.00000
210 -2.9129 1.00000
211 -2.9056 1.00000
212 -2.8962 1.00000
213 -2.8920 1.00000
214 -2.8780 1.00000
215 -2.7957 1.00000
216 -2.5887 1.00000
217 -2.5269 1.00000
218 -2.5222 1.00000
219 -2.5051 1.00000
220 -2.4935 1.00000
221 -2.4863 1.00000
222 -2.4697 1.00000
223 -2.4435 1.00000
224 -2.4417 1.00000
225 -2.4286 1.00000
226 -2.4235 1.00000
227 -2.4223 1.00000
228 -2.4195 1.00000
229 -2.4116 1.00000
230 -2.4076 1.00000
231 -2.3997 1.00000
232 -2.3384 1.00000
233 -2.3137 1.00000
234 -2.2988 1.00000
235 -2.2751 1.00000
236 -2.2737 1.00000
237 -2.2614 1.00000
238 -2.2531 1.00000
239 -2.2415 1.00000
240 -2.2365 1.00000
241 -2.1797 1.00000
242 -2.1667 1.00000
243 -2.1626 1.00000
244 -2.1494 1.00000
245 -2.1415 1.00000
246 -2.0367 1.00000
247 -1.8633 1.00000
248 -1.8543 1.00000
249 -1.8477 1.00000
250 -1.8413 1.00000
251 -1.8358 1.00000
252 -1.8337 1.00000
253 -1.7928 1.00000
254 -1.7854 1.00000
255 -1.7794 1.00000
256 -1.7742 1.00000
257 -1.7711 1.00000
258 -1.7647 1.00000
259 -1.7622 1.00000
260 -1.7576 1.00000
261 -1.7286 1.00000
262 -1.7244 1.00000
263 -1.7197 1.00000
264 -1.7086 1.00000
265 -1.7013 1.00000
266 -1.6969 1.00000
267 -1.6542 1.00000
268 -1.5575 1.00000
269 -1.5433 1.00000
270 -1.5401 1.00000
271 -1.5374 1.00000
272 -1.5286 1.00000
273 -1.5218 1.00000
274 -1.5186 1.00000
275 -1.5158 1.00000
276 -1.5093 1.00000
277 -1.5070 1.00000
278 -1.5036 1.00000
279 -1.4728 1.00000
280 -1.4626 1.00000
281 -1.4534 1.00000
282 -1.4493 1.00000
283 -1.4396 1.00000
284 -1.4255 1.00000
285 -1.4228 1.00000
286 -1.4119 1.00000
287 -1.3404 1.00000
288 -1.2823 1.00000
289 -1.2709 1.00000
290 -1.2656 1.00000
291 -1.2595 1.00000
292 -1.2552 1.00000
293 -1.2496 1.00000
294 -1.2363 1.00000
295 -1.1726 1.00000
296 -1.1643 1.00000
297 -1.1549 1.00000
298 -1.0160 1.00000
299 -0.9965 1.00000
300 -0.9730 1.00000
301 -0.7707 1.00000
302 -0.7627 1.00000
303 -0.7571 1.00000
304 -0.7540 1.00000
305 -0.7520 1.00000
306 -0.7332 1.00000
307 -0.6979 1.00000
308 -0.6929 1.00000
309 -0.6796 1.00000
310 -0.6025 1.00000
311 -0.5821 1.00000
312 -0.5742 1.00000
313 -0.5701 1.00000
314 -0.5545 1.00000
315 -0.5260 1.00000
316 -0.4632 1.00000
317 -0.4491 1.00000
318 -0.4088 1.00000
319 -0.3469 1.00000
320 -0.3388 1.00000
321 -0.3290 1.00000
322 -0.2684 1.00000
323 -0.2504 1.00003
324 -0.2068 1.00248
325 -0.2046 1.00295
326 -0.2013 1.00380
327 -0.1981 1.00483
328 -0.1908 1.00799
329 -0.1841 1.01196
330 -0.1825 1.01315
331 -0.1819 1.01357
332 -0.1812 1.01405
333 -0.1745 1.01968
334 -0.1649 1.02843
335 -0.1622 1.03063
336 -0.1541 1.03518
337 -0.1365 1.01386
338 -0.1209 0.92113
339 -0.0997 0.64949
340 -0.0099 -0.02229
341 0.0139 -0.00588
342 0.0246 -0.00264
343 0.0272 -0.00212
344 0.0390 -0.00075
345 0.0411 -0.00062
346 0.0451 -0.00042
347 0.0548 -0.00015
348 0.0571 -0.00012
349 0.0645 -0.00005
350 0.0738 -0.00002
351 0.0837 -0.00000
352 0.0996 -0.00000
353 0.1411 -0.00000
354 0.2563 -0.00000
355 0.3763 -0.00000
356 0.3809 -0.00000
357 0.3874 -0.00000
358 0.4058 -0.00000
359 0.4107 -0.00000
360 0.4173 -0.00000
361 0.5402 -0.00000
362 0.7195 -0.00000
363 0.7458 -0.00000
364 0.8058 -0.00000
365 1.2602 0.00000
366 1.8509 0.00000
367 1.8528 0.00000
368 1.8607 0.00000
369 1.8660 0.00000
370 1.8764 0.00000
371 1.8790 0.00000
372 2.0723 0.00000
373 2.1374 0.00000
374 2.1496 0.00000
375 2.1622 0.00000
376 2.1923 0.00000
377 2.2058 0.00000
378 2.2169 0.00000
379 2.2598 0.00000
380 2.3430 0.00000
381 2.3872 0.00000
382 2.3941 0.00000
383 2.4013 0.00000
384 2.4064 0.00000
385 2.4593 0.00000
386 2.5031 0.00000
387 2.5560 0.00000
388 2.5590 0.00000
389 2.5695 0.00000
390 2.8837 0.00000
391 2.8845 0.00000
392 2.9135 0.00000
393 3.3392 0.00000
394 3.4929 0.00000
395 3.5004 0.00000
396 3.5224 0.00000
397 3.5393 0.00000
398 3.5834 0.00000
399 3.6367 0.00000
400 4.4096 0.00000
401 4.4603 0.00000
402 4.5039 0.00000
403 4.5139 0.00000
404 4.5836 0.00000
405 4.6692 0.00000
406 4.8477 0.00000
407 5.1792 0.00000
408 5.3088 0.00000
409 5.3147 0.00000
410 5.3552 0.00000
411 5.3775 0.00000
412 5.4074 0.00000
413 5.4186 0.00000
414 5.5752 0.00000
415 5.7192 0.00000
416 5.7748 0.00000
417 5.8140 0.00000
418 5.8332 0.00000
419 5.8763 0.00000
420 5.9007 0.00000
421 5.9207 0.00000
422 6.0942 0.00000
423 6.1667 0.00000
424 6.1883 0.00000
425 6.3219 0.00000
426 6.3689 0.00000
427 6.3892 0.00000
428 6.4214 0.00000
429 6.4556 0.00000
430 6.5092 0.00000
431 6.5924 0.00000
432 6.6292 0.00000
433 6.6870 0.00000
434 6.7161 0.00000
435 6.7403 0.00000
436 6.7573 0.00000
437 6.9224 0.00000
438 7.0189 0.00000
439 7.0878 0.00000
440 7.1311 0.00000
441 7.1795 0.00000
442 7.1907 0.00000
443 7.1933 0.00000
444 7.2029 0.00000
445 7.2078 0.00000
446 7.2231 0.00000
447 7.2497 0.00000
448 7.3131 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0591 1.00000
2 -20.7580 1.00000
3 -20.4607 1.00000
4 -19.3261 1.00000
5 -12.3197 1.00000
6 -9.5395 1.00000
7 -9.1628 1.00000
8 -8.8587 1.00000
9 -8.2520 1.00000
10 -8.2498 1.00000
11 -8.1957 1.00000
12 -8.0520 1.00000
13 -7.5576 1.00000
14 -7.3682 1.00000
15 -7.3639 1.00000
16 -7.2436 1.00000
17 -7.1076 1.00000
18 -7.0659 1.00000
19 -7.0557 1.00000
20 -7.0463 1.00000
21 -7.0298 1.00000
22 -6.9748 1.00000
23 -6.8826 1.00000
24 -6.8758 1.00000
25 -6.8007 1.00000
26 -6.7630 1.00000
27 -6.7093 1.00000
28 -6.6836 1.00000
29 -6.6628 1.00000
30 -6.6341 1.00000
31 -6.6303 1.00000
32 -6.5413 1.00000
33 -6.5337 1.00000
34 -6.5005 1.00000
35 -6.4414 1.00000
36 -6.4351 1.00000
37 -6.4150 1.00000
38 -6.3540 1.00000
39 -6.3440 1.00000
40 -6.3362 1.00000
41 -6.3028 1.00000
42 -6.2779 1.00000
43 -6.2377 1.00000
44 -6.1792 1.00000
45 -6.1724 1.00000
46 -6.1518 1.00000
47 -6.0993 1.00000
48 -6.0589 1.00000
49 -6.0433 1.00000
50 -6.0096 1.00000
51 -6.0092 1.00000
52 -5.9764 1.00000
53 -5.9729 1.00000
54 -5.9460 1.00000
55 -5.9400 1.00000
56 -5.9386 1.00000
57 -5.9218 1.00000
58 -5.9150 1.00000
59 -5.9124 1.00000
60 -5.9061 1.00000
61 -5.8989 1.00000
62 -5.8807 1.00000
63 -5.8600 1.00000
64 -5.8061 1.00000
65 -5.7997 1.00000
66 -5.7316 1.00000
67 -5.7260 1.00000
68 -5.6761 1.00000
69 -5.6596 1.00000
70 -5.6471 1.00000
71 -5.5842 1.00000
72 -5.5759 1.00000
73 -5.5549 1.00000
74 -5.5450 1.00000
75 -5.4774 1.00000
76 -5.4762 1.00000
77 -5.3729 1.00000
78 -5.3591 1.00000
79 -5.2739 1.00000
80 -5.2450 1.00000
81 -5.2275 1.00000
82 -5.1998 1.00000
83 -5.1942 1.00000
84 -5.1626 1.00000
85 -5.1436 1.00000
86 -5.1219 1.00000
87 -5.0339 1.00000
88 -5.0277 1.00000
89 -5.0202 1.00000
90 -5.0148 1.00000
91 -4.9863 1.00000
92 -4.9795 1.00000
93 -4.9574 1.00000
94 -4.9460 1.00000
95 -4.9128 1.00000
96 -4.8519 1.00000
97 -4.8490 1.00000
98 -4.7893 1.00000
99 -4.7855 1.00000
100 -4.7361 1.00000
101 -4.7312 1.00000
102 -4.7277 1.00000
103 -4.7208 1.00000
104 -4.7159 1.00000
105 -4.6835 1.00000
106 -4.6761 1.00000
107 -4.5819 1.00000
108 -4.5777 1.00000
109 -4.5653 1.00000
110 -4.5517 1.00000
111 -4.5151 1.00000
112 -4.5113 1.00000
113 -4.4675 1.00000
114 -4.4642 1.00000
115 -4.4456 1.00000
116 -4.3515 1.00000
117 -4.3319 1.00000
118 -4.3223 1.00000
119 -4.2898 1.00000
120 -4.2867 1.00000
121 -4.2391 1.00000
122 -4.2119 1.00000
123 -4.1779 1.00000
124 -4.1385 1.00000
125 -4.1224 1.00000
126 -4.1166 1.00000
127 -4.1115 1.00000
128 -4.0929 1.00000
129 -4.0661 1.00000
130 -4.0247 1.00000
131 -4.0120 1.00000
132 -4.0043 1.00000
133 -3.9922 1.00000
134 -3.9869 1.00000
135 -3.9596 1.00000
136 -3.9488 1.00000
137 -3.9366 1.00000
138 -3.9305 1.00000
139 -3.9228 1.00000
140 -3.9038 1.00000
141 -3.8872 1.00000
142 -3.8753 1.00000
143 -3.8511 1.00000
144 -3.8294 1.00000
145 -3.7831 1.00000
146 -3.7294 1.00000
147 -3.7172 1.00000
148 -3.7127 1.00000
149 -3.7053 1.00000
150 -3.6934 1.00000
151 -3.6903 1.00000
152 -3.6638 1.00000
153 -3.6586 1.00000
154 -3.6500 1.00000
155 -3.6293 1.00000
156 -3.6174 1.00000
157 -3.5834 1.00000
158 -3.5788 1.00000
159 -3.5732 1.00000
160 -3.5554 1.00000
161 -3.5385 1.00000
162 -3.5142 1.00000
163 -3.5073 1.00000
164 -3.5017 1.00000
165 -3.4966 1.00000
166 -3.4727 1.00000
167 -3.4659 1.00000
168 -3.4448 1.00000
169 -3.4307 1.00000
170 -3.3885 1.00000
171 -3.3867 1.00000
172 -3.3787 1.00000
173 -3.3759 1.00000
174 -3.3636 1.00000
175 -3.3521 1.00000
176 -3.3487 1.00000
177 -3.3403 1.00000
178 -3.3339 1.00000
179 -3.2998 1.00000
180 -3.2903 1.00000
181 -3.2573 1.00000
182 -3.2243 1.00000
183 -3.2100 1.00000
184 -3.2018 1.00000
185 -3.1952 1.00000
186 -3.1822 1.00000
187 -3.1767 1.00000
188 -3.1748 1.00000
189 -3.1612 1.00000
190 -3.1544 1.00000
191 -3.1424 1.00000
192 -3.1382 1.00000
193 -3.1234 1.00000
194 -3.1157 1.00000
195 -3.1046 1.00000
196 -3.1002 1.00000
197 -3.0415 1.00000
198 -3.0342 1.00000
199 -3.0001 1.00000
200 -2.9574 1.00000
201 -2.9358 1.00000
202 -2.9016 1.00000
203 -2.8698 1.00000
204 -2.8589 1.00000
205 -2.8525 1.00000
206 -2.8441 1.00000
207 -2.8309 1.00000
208 -2.7479 1.00000
209 -2.7298 1.00000
210 -2.7216 1.00000
211 -2.7180 1.00000
212 -2.7120 1.00000
213 -2.6840 1.00000
214 -2.5691 1.00000
215 -2.5607 1.00000
216 -2.5545 1.00000
217 -2.5478 1.00000
218 -2.5328 1.00000
219 -2.4935 1.00000
220 -2.4091 1.00000
221 -2.4009 1.00000
222 -2.3953 1.00000
223 -2.3886 1.00000
224 -2.3819 1.00000
225 -2.3737 1.00000
226 -2.3688 1.00000
227 -2.3669 1.00000
228 -2.3619 1.00000
229 -2.3571 1.00000
230 -2.3425 1.00000
231 -2.3351 1.00000
232 -2.3214 1.00000
233 -2.3004 1.00000
234 -2.2835 1.00000
235 -2.2732 1.00000
236 -2.1919 1.00000
237 -2.1832 1.00000
238 -2.1696 1.00000
239 -2.1655 1.00000
240 -2.1344 1.00000
241 -2.1201 1.00000
242 -2.1130 1.00000
243 -2.0621 1.00000
244 -1.9937 1.00000
245 -1.9752 1.00000
246 -1.9699 1.00000
247 -1.9426 1.00000
248 -1.9326 1.00000
249 -1.9128 1.00000
250 -1.8950 1.00000
251 -1.8085 1.00000
252 -1.8019 1.00000
253 -1.7863 1.00000
254 -1.7853 1.00000
255 -1.7301 1.00000
256 -1.7207 1.00000
257 -1.7165 1.00000
258 -1.6273 1.00000
259 -1.6052 1.00000
260 -1.6035 1.00000
261 -1.5804 1.00000
262 -1.5735 1.00000
263 -1.5660 1.00000
264 -1.5571 1.00000
265 -1.5238 1.00000
266 -1.4913 1.00000
267 -1.4543 1.00000
268 -1.4363 1.00000
269 -1.4189 1.00000
270 -1.4151 1.00000
271 -1.4080 1.00000
272 -1.3871 1.00000
273 -1.3828 1.00000
274 -1.3590 1.00000
275 -1.3441 1.00000
276 -1.3381 1.00000
277 -1.3210 1.00000
278 -1.3189 1.00000
279 -1.3159 1.00000
280 -1.3056 1.00000
281 -1.2907 1.00000
282 -1.2766 1.00000
283 -1.2670 1.00000
284 -1.2342 1.00000
285 -1.2169 1.00000
286 -1.1962 1.00000
287 -1.1822 1.00000
288 -1.1562 1.00000
289 -1.1520 1.00000
290 -1.1111 1.00000
291 -1.1076 1.00000
292 -1.0789 1.00000
293 -1.0669 1.00000
294 -1.0562 1.00000
295 -1.0480 1.00000
296 -1.0430 1.00000
297 -1.0195 1.00000
298 -0.9080 1.00000
299 -0.8926 1.00000
300 -0.8695 1.00000
301 -0.8444 1.00000
302 -0.8376 1.00000
303 -0.8255 1.00000
304 -0.7901 1.00000
305 -0.7648 1.00000
306 -0.7546 1.00000
307 -0.7306 1.00000
308 -0.7016 1.00000
309 -0.6924 1.00000
310 -0.6783 1.00000
311 -0.6663 1.00000
312 -0.6305 1.00000
313 -0.6258 1.00000
314 -0.5804 1.00000
315 -0.5765 1.00000
316 -0.5710 1.00000
317 -0.5613 1.00000
318 -0.5490 1.00000
319 -0.5396 1.00000
320 -0.5366 1.00000
321 -0.4887 1.00000
322 -0.4579 1.00000
323 -0.4304 1.00000
324 -0.4246 1.00000
325 -0.4196 1.00000
326 -0.4152 1.00000
327 -0.4110 1.00000
328 -0.3996 1.00000
329 -0.3872 1.00000
330 -0.3763 1.00000
331 -0.3594 1.00000
332 -0.3433 1.00000
333 -0.3415 1.00000
334 -0.3379 1.00000
335 -0.3306 1.00000
336 -0.3156 1.00000
337 -0.2523 1.00002
338 -0.2275 1.00038
339 -0.2185 1.00090
340 -0.2051 1.00284
341 -0.1772 1.01733
342 -0.1718 1.02212
343 -0.1679 1.02571
344 -0.1544 1.03512
345 -0.1429 1.02898
346 -0.1307 0.99009
347 -0.1013 0.67388
348 -0.0891 0.47243
349 -0.0667 0.14118
350 0.0011 -0.01305
351 0.0484 -0.00030
352 0.0761 -0.00001
353 0.0887 -0.00000
354 0.0941 -0.00000
355 0.1265 -0.00000
356 0.1424 -0.00000
357 0.1676 -0.00000
358 0.4050 -0.00000
359 0.4581 -0.00000
360 0.4729 -0.00000
361 0.4783 -0.00000
362 0.5454 -0.00000
363 0.5864 -0.00000
364 0.6552 -0.00000
365 0.6563 -0.00000
366 0.6785 -0.00000
367 1.0277 -0.00000
368 1.3192 0.00000
369 1.4173 0.00000
370 1.4441 0.00000
371 1.5217 0.00000
372 1.6121 0.00000
373 1.6680 0.00000
374 1.7552 0.00000
375 1.7932 0.00000
376 1.8014 0.00000
377 1.8614 0.00000
378 2.0300 0.00000
379 2.1140 0.00000
380 2.1424 0.00000
381 2.2892 0.00000
382 2.3258 0.00000
383 2.7235 0.00000
384 2.7925 0.00000
385 2.8034 0.00000
386 2.8277 0.00000
387 2.9661 0.00000
388 3.1274 0.00000
389 3.3298 0.00000
390 3.3355 0.00000
391 3.3525 0.00000
392 3.3812 0.00000
393 3.5024 0.00000
394 3.8009 0.00000
395 3.8322 0.00000
396 3.9937 0.00000
397 4.0481 0.00000
398 4.1026 0.00000
399 4.1140 0.00000
400 4.1525 0.00000
401 4.2549 0.00000
402 4.2888 0.00000
403 4.9336 0.00000
404 5.0646 0.00000
405 5.0697 0.00000
406 5.2102 0.00000
407 5.2489 0.00000
408 5.2677 0.00000
409 5.3537 0.00000
410 5.4279 0.00000
411 5.4797 0.00000
412 5.4859 0.00000
413 5.5482 0.00000
414 5.6669 0.00000
415 5.7255 0.00000
416 5.7593 0.00000
417 5.7805 0.00000
418 5.8449 0.00000
419 5.9446 0.00000
420 5.9536 0.00000
421 5.9842 0.00000
422 5.9951 0.00000
423 6.0057 0.00000
424 6.0099 0.00000
425 6.0276 0.00000
426 6.0545 0.00000
427 6.0783 0.00000
428 6.1648 0.00000
429 6.2319 0.00000
430 6.3219 0.00000
431 6.3949 0.00000
432 6.5285 0.00000
433 6.6124 0.00000
434 6.6691 0.00000
435 6.7166 0.00000
436 6.7435 0.00000
437 6.7770 0.00000
438 6.7861 0.00000
439 6.8234 0.00000
440 6.8466 0.00000
441 6.8713 0.00000
442 6.9224 0.00000
443 6.9395 0.00000
444 6.9659 0.00000
445 6.9873 0.00000
446 7.0489 0.00000
447 7.1259 0.00000
448 7.1843 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.0591 1.00000
2 -20.7580 1.00000
3 -20.4607 1.00000
4 -19.3261 1.00000
5 -12.3197 1.00000
6 -9.5394 1.00000
7 -9.1628 1.00000
8 -8.8586 1.00000
9 -8.2548 1.00000
10 -8.2493 1.00000
11 -8.1936 1.00000
12 -8.0509 1.00000
13 -7.5609 1.00000
14 -7.3688 1.00000
15 -7.3641 1.00000
16 -7.2436 1.00000
17 -7.1034 1.00000
18 -7.0643 1.00000
19 -7.0532 1.00000
20 -7.0444 1.00000
21 -7.0307 1.00000
22 -6.9804 1.00000
23 -6.8820 1.00000
24 -6.8754 1.00000
25 -6.8013 1.00000
26 -6.7631 1.00000
27 -6.7069 1.00000
28 -6.6856 1.00000
29 -6.6627 1.00000
30 -6.6345 1.00000
31 -6.6307 1.00000
32 -6.5406 1.00000
33 -6.5342 1.00000
34 -6.5015 1.00000
35 -6.4404 1.00000
36 -6.4345 1.00000
37 -6.4152 1.00000
38 -6.3554 1.00000
39 -6.3417 1.00000
40 -6.3359 1.00000
41 -6.2985 1.00000
42 -6.2751 1.00000
43 -6.2364 1.00000
44 -6.1817 1.00000
45 -6.1706 1.00000
46 -6.1518 1.00000
47 -6.1030 1.00000
48 -6.0628 1.00000
49 -6.0476 1.00000
50 -6.0116 1.00000
51 -6.0054 1.00000
52 -5.9770 1.00000
53 -5.9702 1.00000
54 -5.9465 1.00000
55 -5.9380 1.00000
56 -5.9338 1.00000
57 -5.9235 1.00000
58 -5.9163 1.00000
59 -5.9128 1.00000
60 -5.9034 1.00000
61 -5.9006 1.00000
62 -5.8877 1.00000
63 -5.8639 1.00000
64 -5.8061 1.00000
65 -5.8024 1.00000
66 -5.7309 1.00000
67 -5.7264 1.00000
68 -5.6740 1.00000
69 -5.6574 1.00000
70 -5.6512 1.00000
71 -5.5824 1.00000
72 -5.5770 1.00000
73 -5.5539 1.00000
74 -5.5454 1.00000
75 -5.4787 1.00000
76 -5.4745 1.00000
77 -5.3717 1.00000
78 -5.3616 1.00000
79 -5.2871 1.00000
80 -5.2447 1.00000
81 -5.2159 1.00000
82 -5.1987 1.00000
83 -5.1956 1.00000
84 -5.1626 1.00000
85 -5.1490 1.00000
86 -5.1157 1.00000
87 -5.0361 1.00000
88 -5.0289 1.00000
89 -5.0214 1.00000
90 -5.0138 1.00000
91 -4.9835 1.00000
92 -4.9818 1.00000
93 -4.9602 1.00000
94 -4.9425 1.00000
95 -4.9113 1.00000
96 -4.8530 1.00000
97 -4.8481 1.00000
98 -4.7906 1.00000
99 -4.7829 1.00000
100 -4.7369 1.00000
101 -4.7319 1.00000
102 -4.7234 1.00000
103 -4.7204 1.00000
104 -4.7136 1.00000
105 -4.6820 1.00000
106 -4.6753 1.00000
107 -4.5813 1.00000
108 -4.5761 1.00000
109 -4.5585 1.00000
110 -4.5520 1.00000
111 -4.5223 1.00000
112 -4.5126 1.00000
113 -4.4699 1.00000
114 -4.4644 1.00000
115 -4.4465 1.00000
116 -4.3408 1.00000
117 -4.3257 1.00000
118 -4.3230 1.00000
119 -4.2920 1.00000
120 -4.2876 1.00000
121 -4.2460 1.00000
122 -4.2292 1.00000
123 -4.1789 1.00000
124 -4.1347 1.00000
125 -4.1267 1.00000
126 -4.1196 1.00000
127 -4.1022 1.00000
128 -4.0922 1.00000
129 -4.0392 1.00000
130 -4.0342 1.00000
131 -4.0204 1.00000
132 -4.0075 1.00000
133 -3.9988 1.00000
134 -3.9896 1.00000
135 -3.9681 1.00000
136 -3.9499 1.00000
137 -3.9374 1.00000
138 -3.9306 1.00000
139 -3.9237 1.00000
140 -3.8957 1.00000
141 -3.8863 1.00000
142 -3.8695 1.00000
143 -3.8479 1.00000
144 -3.8255 1.00000
145 -3.7845 1.00000
146 -3.7279 1.00000
147 -3.7189 1.00000
148 -3.7128 1.00000
149 -3.7072 1.00000
150 -3.6937 1.00000
151 -3.6915 1.00000
152 -3.6632 1.00000
153 -3.6577 1.00000
154 -3.6413 1.00000
155 -3.6193 1.00000
156 -3.6092 1.00000
157 -3.5821 1.00000
158 -3.5789 1.00000
159 -3.5769 1.00000
160 -3.5503 1.00000
161 -3.5351 1.00000
162 -3.5159 1.00000
163 -3.5089 1.00000
164 -3.5054 1.00000
165 -3.4898 1.00000
166 -3.4746 1.00000
167 -3.4583 1.00000
168 -3.4398 1.00000
169 -3.4379 1.00000
170 -3.3930 1.00000
171 -3.3833 1.00000
172 -3.3804 1.00000
173 -3.3642 1.00000
174 -3.3610 1.00000
175 -3.3547 1.00000
176 -3.3496 1.00000
177 -3.3382 1.00000
178 -3.3252 1.00000
179 -3.3012 1.00000
180 -3.2873 1.00000
181 -3.2490 1.00000
182 -3.2259 1.00000
183 -3.2108 1.00000
184 -3.2047 1.00000
185 -3.1974 1.00000
186 -3.1800 1.00000
187 -3.1741 1.00000
188 -3.1711 1.00000
189 -3.1602 1.00000
190 -3.1537 1.00000
191 -3.1473 1.00000
192 -3.1370 1.00000
193 -3.1256 1.00000
194 -3.1192 1.00000
195 -3.1057 1.00000
196 -3.0920 1.00000
197 -3.0613 1.00000
198 -3.0327 1.00000
199 -3.0159 1.00000
200 -2.9437 1.00000
201 -2.9384 1.00000
202 -2.9285 1.00000
203 -2.8669 1.00000
204 -2.8601 1.00000
205 -2.8537 1.00000
206 -2.8462 1.00000
207 -2.8305 1.00000
208 -2.7924 1.00000
209 -2.7332 1.00000
210 -2.7229 1.00000
211 -2.7159 1.00000
212 -2.7117 1.00000
213 -2.6609 1.00000
214 -2.5661 1.00000
215 -2.5649 1.00000
216 -2.5535 1.00000
217 -2.5494 1.00000
218 -2.5380 1.00000
219 -2.4958 1.00000
220 -2.4154 1.00000
221 -2.3981 1.00000
222 -2.3918 1.00000
223 -2.3844 1.00000
224 -2.3822 1.00000
225 -2.3768 1.00000
226 -2.3734 1.00000
227 -2.3690 1.00000
228 -2.3606 1.00000
229 -2.3552 1.00000
230 -2.3412 1.00000
231 -2.3363 1.00000
232 -2.3236 1.00000
233 -2.2936 1.00000
234 -2.2828 1.00000
235 -2.2607 1.00000
236 -2.1930 1.00000
237 -2.1832 1.00000
238 -2.1779 1.00000
239 -2.1659 1.00000
240 -2.1330 1.00000
241 -2.1226 1.00000
242 -2.1166 1.00000
243 -2.0249 1.00000
244 -1.9941 1.00000
245 -1.9787 1.00000
246 -1.9665 1.00000
247 -1.9443 1.00000
248 -1.9326 1.00000
249 -1.9156 1.00000
250 -1.8967 1.00000
251 -1.8172 1.00000
252 -1.8022 1.00000
253 -1.7926 1.00000
254 -1.7723 1.00000
255 -1.7404 1.00000
256 -1.7214 1.00000
257 -1.7179 1.00000
258 -1.6382 1.00000
259 -1.6063 1.00000
260 -1.5989 1.00000
261 -1.5876 1.00000
262 -1.5735 1.00000
263 -1.5687 1.00000
264 -1.5500 1.00000
265 -1.5221 1.00000
266 -1.4794 1.00000
267 -1.4709 1.00000
268 -1.4350 1.00000
269 -1.4226 1.00000
270 -1.4146 1.00000
271 -1.4038 1.00000
272 -1.3876 1.00000
273 -1.3809 1.00000
274 -1.3564 1.00000
275 -1.3500 1.00000
276 -1.3362 1.00000
277 -1.3221 1.00000
278 -1.3130 1.00000
279 -1.3107 1.00000
280 -1.3006 1.00000
281 -1.2897 1.00000
282 -1.2833 1.00000
283 -1.2711 1.00000
284 -1.2344 1.00000
285 -1.2187 1.00000
286 -1.1996 1.00000
287 -1.1805 1.00000
288 -1.1724 1.00000
289 -1.1387 1.00000
290 -1.1099 1.00000
291 -1.1058 1.00000
292 -1.0857 1.00000
293 -1.0623 1.00000
294 -1.0556 1.00000
295 -1.0479 1.00000
296 -1.0401 1.00000
297 -1.0215 1.00000
298 -0.9129 1.00000
299 -0.8985 1.00000
300 -0.8808 1.00000
301 -0.8439 1.00000
302 -0.8375 1.00000
303 -0.8297 1.00000
304 -0.7793 1.00000
305 -0.7639 1.00000
306 -0.7550 1.00000
307 -0.7330 1.00000
308 -0.6988 1.00000
309 -0.6936 1.00000
310 -0.6842 1.00000
311 -0.6461 1.00000
312 -0.6314 1.00000
313 -0.6222 1.00000
314 -0.5794 1.00000
315 -0.5739 1.00000
316 -0.5678 1.00000
317 -0.5612 1.00000
318 -0.5514 1.00000
319 -0.5442 1.00000
320 -0.5346 1.00000
321 -0.4926 1.00000
322 -0.4602 1.00000
323 -0.4305 1.00000
324 -0.4274 1.00000
325 -0.4229 1.00000
326 -0.4185 1.00000
327 -0.4101 1.00000
328 -0.3941 1.00000
329 -0.3847 1.00000
330 -0.3722 1.00000
331 -0.3626 1.00000
332 -0.3477 1.00000
333 -0.3443 1.00000
334 -0.3361 1.00000
335 -0.3297 1.00000
336 -0.2984 1.00000
337 -0.2525 1.00002
338 -0.2230 1.00059
339 -0.2178 1.00096
340 -0.2072 1.00241
341 -0.1813 1.01404
342 -0.1694 1.02429
343 -0.1670 1.02653
344 -0.1524 1.03545
345 -0.1462 1.03306
346 -0.1275 0.97184
347 -0.1004 0.66073
348 -0.0899 0.48548
349 -0.0658 0.13031
350 0.0183 -0.00428
351 0.0546 -0.00016
352 0.0763 -0.00001
353 0.0842 -0.00000
354 0.1003 -0.00000
355 0.1195 -0.00000
356 0.1429 -0.00000
357 0.1534 -0.00000
358 0.3741 -0.00000
359 0.4581 -0.00000
360 0.4728 -0.00000
361 0.4794 -0.00000
362 0.5602 -0.00000
363 0.5800 -0.00000
364 0.6542 -0.00000
365 0.6644 -0.00000
366 0.7082 -0.00000
367 1.0239 -0.00000
368 1.3178 0.00000
369 1.4150 0.00000
370 1.4270 0.00000
371 1.5381 0.00000
372 1.6066 0.00000
373 1.6924 0.00000
374 1.7416 0.00000
375 1.7727 0.00000
376 1.7938 0.00000
377 1.9062 0.00000
378 2.0069 0.00000
379 2.1104 0.00000
380 2.1420 0.00000
381 2.2889 0.00000
382 2.3193 0.00000
383 2.7272 0.00000
384 2.7752 0.00000
385 2.7963 0.00000
386 2.8487 0.00000
387 3.0168 0.00000
388 3.0710 0.00000
389 3.3195 0.00000
390 3.3321 0.00000
391 3.3433 0.00000
392 3.3800 0.00000
393 3.5261 0.00000
394 3.7955 0.00000
395 3.8278 0.00000
396 3.9892 0.00000
397 4.0526 0.00000
398 4.1176 0.00000
399 4.1196 0.00000
400 4.1612 0.00000
401 4.2570 0.00000
402 4.2780 0.00000
403 4.9375 0.00000
404 5.0650 0.00000
405 5.0706 0.00000
406 5.2203 0.00000
407 5.2516 0.00000
408 5.2958 0.00000
409 5.3683 0.00000
410 5.4253 0.00000
411 5.4584 0.00000
412 5.4915 0.00000
413 5.5390 0.00000
414 5.6717 0.00000
415 5.7279 0.00000
416 5.7431 0.00000
417 5.7775 0.00000
418 5.8488 0.00000
419 5.9306 0.00000
420 5.9564 0.00000
421 5.9846 0.00000
422 5.9970 0.00000
423 6.0031 0.00000
424 6.0122 0.00000
425 6.0409 0.00000
426 6.0461 0.00000
427 6.0943 0.00000
428 6.1395 0.00000
429 6.2439 0.00000
430 6.3431 0.00000
431 6.3582 0.00000
432 6.4700 0.00000
433 6.5852 0.00000
434 6.6401 0.00000
435 6.7288 0.00000
436 6.7405 0.00000
437 6.7797 0.00000
438 6.7959 0.00000
439 6.8171 0.00000
440 6.8512 0.00000
441 6.8707 0.00000
442 6.9101 0.00000
443 6.9311 0.00000
444 6.9503 0.00000
445 6.9928 0.00000
446 7.0176 0.00000
447 7.1245 0.00000
448 7.3026 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.0591 1.00000
2 -20.7580 1.00000
3 -20.4607 1.00000
4 -19.3261 1.00000
5 -12.3197 1.00000
6 -9.5397 1.00000
7 -9.1630 1.00000
8 -8.8589 1.00000
9 -8.2542 1.00000
10 -8.2463 1.00000
11 -8.1943 1.00000
12 -8.0538 1.00000
13 -7.5573 1.00000
14 -7.3684 1.00000
15 -7.3619 1.00000
16 -7.2470 1.00000
17 -7.1031 1.00000
18 -7.0667 1.00000
19 -7.0596 1.00000
20 -7.0495 1.00000
21 -7.0351 1.00000
22 -6.9704 1.00000
23 -6.8791 1.00000
24 -6.8746 1.00000
25 -6.8017 1.00000
26 -6.7638 1.00000
27 -6.6988 1.00000
28 -6.6934 1.00000
29 -6.6607 1.00000
30 -6.6349 1.00000
31 -6.6275 1.00000
32 -6.5416 1.00000
33 -6.5354 1.00000
34 -6.5041 1.00000
35 -6.4384 1.00000
36 -6.4362 1.00000
37 -6.4187 1.00000
38 -6.3522 1.00000
39 -6.3415 1.00000
40 -6.3390 1.00000
41 -6.2939 1.00000
42 -6.2855 1.00000
43 -6.2256 1.00000
44 -6.1798 1.00000
45 -6.1684 1.00000
46 -6.1492 1.00000
47 -6.1102 1.00000
48 -6.0576 1.00000
49 -6.0501 1.00000
50 -6.0146 1.00000
51 -6.0015 1.00000
52 -5.9719 1.00000
53 -5.9705 1.00000
54 -5.9445 1.00000
55 -5.9384 1.00000
56 -5.9315 1.00000
57 -5.9219 1.00000
58 -5.9170 1.00000
59 -5.9117 1.00000
60 -5.9075 1.00000
61 -5.8978 1.00000
62 -5.8818 1.00000
63 -5.8750 1.00000
64 -5.8124 1.00000
65 -5.7945 1.00000
66 -5.7334 1.00000
67 -5.7257 1.00000
68 -5.6765 1.00000
69 -5.6560 1.00000
70 -5.6518 1.00000
71 -5.5789 1.00000
72 -5.5763 1.00000
73 -5.5548 1.00000
74 -5.5458 1.00000
75 -5.4822 1.00000
76 -5.4769 1.00000
77 -5.3719 1.00000
78 -5.3605 1.00000
79 -5.2843 1.00000
80 -5.2459 1.00000
81 -5.2224 1.00000
82 -5.1979 1.00000
83 -5.1890 1.00000
84 -5.1564 1.00000
85 -5.1482 1.00000
86 -5.1245 1.00000
87 -5.0366 1.00000
88 -5.0297 1.00000
89 -5.0192 1.00000
90 -5.0088 1.00000
91 -4.9864 1.00000
92 -4.9770 1.00000
93 -4.9523 1.00000
94 -4.9479 1.00000
95 -4.9199 1.00000
96 -4.8529 1.00000
97 -4.8466 1.00000
98 -4.7897 1.00000
99 -4.7800 1.00000
100 -4.7384 1.00000
101 -4.7323 1.00000
102 -4.7236 1.00000
103 -4.7223 1.00000
104 -4.7143 1.00000
105 -4.6834 1.00000
106 -4.6780 1.00000
107 -4.5822 1.00000
108 -4.5742 1.00000
109 -4.5629 1.00000
110 -4.5583 1.00000
111 -4.5188 1.00000
112 -4.5057 1.00000
113 -4.4716 1.00000
114 -4.4620 1.00000
115 -4.4451 1.00000
116 -4.3487 1.00000
117 -4.3341 1.00000
118 -4.3253 1.00000
119 -4.2952 1.00000
120 -4.2837 1.00000
121 -4.2364 1.00000
122 -4.2190 1.00000
123 -4.1745 1.00000
124 -4.1360 1.00000
125 -4.1201 1.00000
126 -4.1125 1.00000
127 -4.1033 1.00000
128 -4.0882 1.00000
129 -4.0540 1.00000
130 -4.0226 1.00000
131 -4.0145 1.00000
132 -4.0082 1.00000
133 -3.9956 1.00000
134 -3.9872 1.00000
135 -3.9614 1.00000
136 -3.9513 1.00000
137 -3.9390 1.00000
138 -3.9336 1.00000
139 -3.9286 1.00000
140 -3.8991 1.00000
141 -3.8963 1.00000
142 -3.8719 1.00000
143 -3.8460 1.00000
144 -3.8348 1.00000
145 -3.7760 1.00000
146 -3.7234 1.00000
147 -3.7160 1.00000
148 -3.7115 1.00000
149 -3.7004 1.00000
150 -3.6965 1.00000
151 -3.6902 1.00000
152 -3.6596 1.00000
153 -3.6554 1.00000
154 -3.6398 1.00000
155 -3.6242 1.00000
156 -3.6071 1.00000
157 -3.5866 1.00000
158 -3.5849 1.00000
159 -3.5760 1.00000
160 -3.5599 1.00000
161 -3.5378 1.00000
162 -3.5153 1.00000
163 -3.5134 1.00000
164 -3.5070 1.00000
165 -3.4906 1.00000
166 -3.4852 1.00000
167 -3.4694 1.00000
168 -3.4427 1.00000
169 -3.4368 1.00000
170 -3.3957 1.00000
171 -3.3906 1.00000
172 -3.3843 1.00000
173 -3.3680 1.00000
174 -3.3628 1.00000
175 -3.3552 1.00000
176 -3.3508 1.00000
177 -3.3460 1.00000
178 -3.3384 1.00000
179 -3.3025 1.00000
180 -3.2930 1.00000
181 -3.2485 1.00000
182 -3.2318 1.00000
183 -3.2133 1.00000
184 -3.2007 1.00000
185 -3.1942 1.00000
186 -3.1773 1.00000
187 -3.1714 1.00000
188 -3.1624 1.00000
189 -3.1553 1.00000
190 -3.1433 1.00000
191 -3.1386 1.00000
192 -3.1341 1.00000
193 -3.1247 1.00000
194 -3.1162 1.00000
195 -3.1089 1.00000
196 -3.0917 1.00000
197 -3.0572 1.00000
198 -3.0300 1.00000
199 -2.9900 1.00000
200 -2.9482 1.00000
201 -2.9421 1.00000
202 -2.9186 1.00000
203 -2.8684 1.00000
204 -2.8648 1.00000
205 -2.8527 1.00000
206 -2.8458 1.00000
207 -2.8361 1.00000
208 -2.7887 1.00000
209 -2.7402 1.00000
210 -2.7304 1.00000
211 -2.7176 1.00000
212 -2.7120 1.00000
213 -2.6677 1.00000
214 -2.5689 1.00000
215 -2.5657 1.00000
216 -2.5503 1.00000
217 -2.5478 1.00000
218 -2.5266 1.00000
219 -2.5031 1.00000
220 -2.4172 1.00000
221 -2.4019 1.00000
222 -2.3927 1.00000
223 -2.3868 1.00000
224 -2.3804 1.00000
225 -2.3755 1.00000
226 -2.3725 1.00000
227 -2.3674 1.00000
228 -2.3597 1.00000
229 -2.3537 1.00000
230 -2.3395 1.00000
231 -2.3369 1.00000
232 -2.3157 1.00000
233 -2.2935 1.00000
234 -2.2820 1.00000
235 -2.2653 1.00000
236 -2.1881 1.00000
237 -2.1818 1.00000
238 -2.1774 1.00000
239 -2.1652 1.00000
240 -2.1383 1.00000
241 -2.1228 1.00000
242 -2.1113 1.00000
243 -2.0266 1.00000
244 -1.9955 1.00000
245 -1.9741 1.00000
246 -1.9640 1.00000
247 -1.9409 1.00000
248 -1.9215 1.00000
249 -1.9163 1.00000
250 -1.9070 1.00000
251 -1.8228 1.00000
252 -1.8036 1.00000
253 -1.7939 1.00000
254 -1.7722 1.00000
255 -1.7337 1.00000
256 -1.7183 1.00000
257 -1.7128 1.00000
258 -1.6447 1.00000
259 -1.6124 1.00000
260 -1.5986 1.00000
261 -1.5916 1.00000
262 -1.5780 1.00000
263 -1.5657 1.00000
264 -1.5522 1.00000
265 -1.5215 1.00000
266 -1.4753 1.00000
267 -1.4638 1.00000
268 -1.4288 1.00000
269 -1.4200 1.00000
270 -1.4120 1.00000
271 -1.4032 1.00000
272 -1.3927 1.00000
273 -1.3878 1.00000
274 -1.3619 1.00000
275 -1.3508 1.00000
276 -1.3343 1.00000
277 -1.3243 1.00000
278 -1.3143 1.00000
279 -1.3089 1.00000
280 -1.3038 1.00000
281 -1.2873 1.00000
282 -1.2837 1.00000
283 -1.2687 1.00000
284 -1.2312 1.00000
285 -1.2167 1.00000
286 -1.1995 1.00000
287 -1.1844 1.00000
288 -1.1638 1.00000
289 -1.1419 1.00000
290 -1.1092 1.00000
291 -1.1066 1.00000
292 -1.0891 1.00000
293 -1.0576 1.00000
294 -1.0510 1.00000
295 -1.0464 1.00000
296 -1.0409 1.00000
297 -1.0223 1.00000
298 -0.9253 1.00000
299 -0.8954 1.00000
300 -0.8915 1.00000
301 -0.8461 1.00000
302 -0.8369 1.00000
303 -0.8311 1.00000
304 -0.7735 1.00000
305 -0.7647 1.00000
306 -0.7572 1.00000
307 -0.7284 1.00000
308 -0.7025 1.00000
309 -0.6929 1.00000
310 -0.6910 1.00000
311 -0.6457 1.00000
312 -0.6273 1.00000
313 -0.6216 1.00000
314 -0.5786 1.00000
315 -0.5731 1.00000
316 -0.5714 1.00000
317 -0.5576 1.00000
318 -0.5531 1.00000
319 -0.5459 1.00000
320 -0.5351 1.00000
321 -0.4880 1.00000
322 -0.4602 1.00000
323 -0.4286 1.00000
324 -0.4282 1.00000
325 -0.4247 1.00000
326 -0.4186 1.00000
327 -0.4135 1.00000
328 -0.4018 1.00000
329 -0.3835 1.00000
330 -0.3701 1.00000
331 -0.3643 1.00000
332 -0.3504 1.00000
333 -0.3410 1.00000
334 -0.3332 1.00000
335 -0.3236 1.00000
336 -0.3038 1.00000
337 -0.2382 1.00012
338 -0.2213 1.00069
339 -0.2087 1.00212
340 -0.2069 1.00245
341 -0.1813 1.01403
342 -0.1709 1.02290
343 -0.1549 1.03499
344 -0.1470 1.03375
345 -0.1366 1.01440
346 -0.1284 0.97682
347 -0.0944 0.56098
348 -0.0928 0.53499
349 -0.0682 0.15828
350 0.0317 -0.00145
351 0.0578 -0.00011
352 0.0616 -0.00007
353 0.0763 -0.00001
354 0.1006 -0.00000
355 0.1094 -0.00000
356 0.1422 -0.00000
357 0.1510 -0.00000
358 0.3728 -0.00000
359 0.4602 -0.00000
360 0.4742 -0.00000
361 0.4820 -0.00000
362 0.5548 -0.00000
363 0.5756 -0.00000
364 0.6518 -0.00000
365 0.6610 -0.00000
366 0.7092 -0.00000
367 1.0348 -0.00000
368 1.3051 0.00000
369 1.4173 0.00000
370 1.4261 0.00000
371 1.5328 0.00000
372 1.6261 0.00000
373 1.7024 0.00000
374 1.7392 0.00000
375 1.7810 0.00000
376 1.7856 0.00000
377 1.9089 0.00000
378 2.0160 0.00000
379 2.1106 0.00000
380 2.1260 0.00000
381 2.2888 0.00000
382 2.3044 0.00000
383 2.7337 0.00000
384 2.7721 0.00000
385 2.7968 0.00000
386 2.8318 0.00000
387 3.0043 0.00000
388 3.0989 0.00000
389 3.3147 0.00000
390 3.3334 0.00000
391 3.3524 0.00000
392 3.3654 0.00000
393 3.5036 0.00000
394 3.7930 0.00000
395 3.8288 0.00000
396 3.9718 0.00000
397 4.0309 0.00000
398 4.1094 0.00000
399 4.1164 0.00000
400 4.1769 0.00000
401 4.2686 0.00000
402 4.2838 0.00000
403 4.9389 0.00000
404 5.0656 0.00000
405 5.0735 0.00000
406 5.1945 0.00000
407 5.2399 0.00000
408 5.3238 0.00000
409 5.3769 0.00000
410 5.4400 0.00000
411 5.4720 0.00000
412 5.4896 0.00000
413 5.5334 0.00000
414 5.6738 0.00000
415 5.7409 0.00000
416 5.7604 0.00000
417 5.7803 0.00000
418 5.8696 0.00000
419 5.9003 0.00000
420 5.9424 0.00000
421 5.9767 0.00000
422 5.9956 0.00000
423 6.0005 0.00000
424 6.0064 0.00000
425 6.0163 0.00000
426 6.0523 0.00000
427 6.0746 0.00000
428 6.1545 0.00000
429 6.2716 0.00000
430 6.3095 0.00000
431 6.3660 0.00000
432 6.5258 0.00000
433 6.5963 0.00000
434 6.6759 0.00000
435 6.7128 0.00000
436 6.7574 0.00000
437 6.7738 0.00000
438 6.7960 0.00000
439 6.8042 0.00000
440 6.8201 0.00000
441 6.8784 0.00000
442 6.9240 0.00000
443 6.9418 0.00000
444 6.9518 0.00000
445 7.0163 0.00000
446 7.0605 0.00000
447 7.1426 0.00000
448 7.2621 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.0592 1.00000
2 -20.7581 1.00000
3 -20.4607 1.00000
4 -19.3261 1.00000
5 -12.3197 1.00000
6 -9.1714 1.00000
7 -9.0920 1.00000
8 -9.0704 1.00000
9 -9.0501 1.00000
10 -8.0612 1.00000
11 -7.7627 1.00000
12 -7.7466 1.00000
13 -7.7369 1.00000
14 -7.3862 1.00000
15 -7.3801 1.00000
16 -7.3693 1.00000
17 -7.0262 1.00000
18 -6.9408 1.00000
19 -6.9395 1.00000
20 -6.9344 1.00000
21 -6.9222 1.00000
22 -6.9136 1.00000
23 -6.9055 1.00000
24 -6.7980 1.00000
25 -6.6606 1.00000
26 -6.6360 1.00000
27 -6.6300 1.00000
28 -6.6194 1.00000
29 -6.6085 1.00000
30 -6.6042 1.00000
31 -6.5733 1.00000
32 -6.5620 1.00000
33 -6.5583 1.00000
34 -6.5522 1.00000
35 -6.5409 1.00000
36 -6.5279 1.00000
37 -6.4414 1.00000
38 -6.4354 1.00000
39 -6.4331 1.00000
40 -6.4246 1.00000
41 -6.4192 1.00000
42 -6.4138 1.00000
43 -6.3699 1.00000
44 -6.3577 1.00000
45 -6.3489 1.00000
46 -6.1992 1.00000
47 -6.1594 1.00000
48 -6.1498 1.00000
49 -6.1384 1.00000
50 -6.1312 1.00000
51 -6.1241 1.00000
52 -6.1182 1.00000
53 -6.0105 1.00000
54 -6.0062 1.00000
55 -5.9996 1.00000
56 -5.9341 1.00000
57 -5.9293 1.00000
58 -5.9266 1.00000
59 -5.9202 1.00000
60 -5.9149 1.00000
61 -5.8840 1.00000
62 -5.6633 1.00000
63 -5.6568 1.00000
64 -5.6290 1.00000
65 -5.6228 1.00000
66 -5.6198 1.00000
67 -5.6147 1.00000
68 -5.6120 1.00000
69 -5.6077 1.00000
70 -5.5999 1.00000
71 -5.5718 1.00000
72 -5.5589 1.00000
73 -5.5526 1.00000
74 -5.4846 1.00000
75 -5.4820 1.00000
76 -5.4765 1.00000
77 -5.4725 1.00000
78 -5.4660 1.00000
79 -5.4606 1.00000
80 -5.3671 1.00000
81 -5.3575 1.00000
82 -5.3499 1.00000
83 -5.2511 1.00000
84 -5.1689 1.00000
85 -5.1592 1.00000
86 -5.1473 1.00000
87 -5.0409 1.00000
88 -5.0319 1.00000
89 -5.0273 1.00000
90 -5.0206 1.00000
91 -5.0151 1.00000
92 -5.0097 1.00000
93 -5.0012 1.00000
94 -4.9925 1.00000
95 -4.9892 1.00000
96 -4.9659 1.00000
97 -4.9352 1.00000
98 -4.8736 1.00000
99 -4.8649 1.00000
100 -4.8626 1.00000
101 -4.7628 1.00000
102 -4.6741 1.00000
103 -4.6673 1.00000
104 -4.6614 1.00000
105 -4.6576 1.00000
106 -4.6509 1.00000
107 -4.6447 1.00000
108 -4.6362 1.00000
109 -4.5398 1.00000
110 -4.5305 1.00000
111 -4.5240 1.00000
112 -4.4341 1.00000
113 -4.4054 1.00000
114 -4.3959 1.00000
115 -4.3107 1.00000
116 -4.2912 1.00000
117 -4.2823 1.00000
118 -4.2803 1.00000
119 -4.2775 1.00000
120 -4.2734 1.00000
121 -4.2693 1.00000
122 -4.2625 1.00000
123 -4.2554 1.00000
124 -4.2500 1.00000
125 -4.2477 1.00000
126 -4.2415 1.00000
127 -4.1159 1.00000
128 -4.0009 1.00000
129 -3.9759 1.00000
130 -3.9730 1.00000
131 -3.9704 1.00000
132 -3.9649 1.00000
133 -3.9564 1.00000
134 -3.9514 1.00000
135 -3.9374 1.00000
136 -3.9280 1.00000
137 -3.9081 1.00000
138 -3.8890 1.00000
139 -3.8397 1.00000
140 -3.8173 1.00000
141 -3.8125 1.00000
142 -3.8017 1.00000
143 -3.7942 1.00000
144 -3.7913 1.00000
145 -3.7777 1.00000
146 -3.7448 1.00000
147 -3.7206 1.00000
148 -3.7148 1.00000
149 -3.7089 1.00000
150 -3.7052 1.00000
151 -3.6937 1.00000
152 -3.6876 1.00000
153 -3.6790 1.00000
154 -3.6651 1.00000
155 -3.6605 1.00000
156 -3.6518 1.00000
157 -3.6404 1.00000
158 -3.6292 1.00000
159 -3.6198 1.00000
160 -3.6097 1.00000
161 -3.5897 1.00000
162 -3.5686 1.00000
163 -3.5587 1.00000
164 -3.5125 1.00000
165 -3.4984 1.00000
166 -3.4809 1.00000
167 -3.4557 1.00000
168 -3.4507 1.00000
169 -3.4382 1.00000
170 -3.4377 1.00000
171 -3.4256 1.00000
172 -3.4197 1.00000
173 -3.4158 1.00000
174 -3.4095 1.00000
175 -3.4031 1.00000
176 -3.3834 1.00000
177 -3.3769 1.00000
178 -3.3672 1.00000
179 -3.3467 1.00000
180 -3.3254 1.00000
181 -3.3144 1.00000
182 -3.3046 1.00000
183 -3.2691 1.00000
184 -3.2590 1.00000
185 -3.2546 1.00000
186 -3.2514 1.00000
187 -3.2457 1.00000
188 -3.2341 1.00000
189 -3.1875 1.00000
190 -3.1600 1.00000
191 -3.1149 1.00000
192 -3.1048 1.00000
193 -3.0869 1.00000
194 -3.0828 1.00000
195 -3.0707 1.00000
196 -3.0479 1.00000
197 -2.9952 1.00000
198 -2.9903 1.00000
199 -2.9855 1.00000
200 -2.9773 1.00000
201 -2.9557 1.00000
202 -2.9182 1.00000
203 -2.8994 1.00000
204 -2.8735 1.00000
205 -2.8126 1.00000
206 -2.8065 1.00000
207 -2.7889 1.00000
208 -2.7767 1.00000
209 -2.7118 1.00000
210 -2.6750 1.00000
211 -2.6628 1.00000
212 -2.4440 1.00000
213 -2.4370 1.00000
214 -2.4273 1.00000
215 -2.3739 1.00000
216 -2.3565 1.00000
217 -2.3530 1.00000
218 -2.3461 1.00000
219 -2.3395 1.00000
220 -2.3325 1.00000
221 -2.3200 1.00000
222 -2.3069 1.00000
223 -2.2942 1.00000
224 -2.2825 1.00000
225 -2.2677 1.00000
226 -2.2539 1.00000
227 -2.2189 1.00000
228 -2.2130 1.00000
229 -2.2047 1.00000
230 -2.1941 1.00000
231 -2.1877 1.00000
232 -2.1826 1.00000
233 -2.1660 1.00000
234 -2.1566 1.00000
235 -2.1482 1.00000
236 -2.1335 1.00000
237 -2.1086 1.00000
238 -2.0805 1.00000
239 -2.0721 1.00000
240 -2.0671 1.00000
241 -2.0627 1.00000
242 -2.0569 1.00000
243 -2.0496 1.00000
244 -2.0438 1.00000
245 -1.9814 1.00000
246 -1.9255 1.00000
247 -1.9191 1.00000
248 -1.9113 1.00000
249 -1.9046 1.00000
250 -1.9000 1.00000
251 -1.8859 1.00000
252 -1.8813 1.00000
253 -1.8753 1.00000
254 -1.8601 1.00000
255 -1.8420 1.00000
256 -1.8231 1.00000
257 -1.8061 1.00000
258 -1.7968 1.00000
259 -1.7379 1.00000
260 -1.6828 1.00000
261 -1.5908 1.00000
262 -1.5732 1.00000
263 -1.4874 1.00000
264 -1.4761 1.00000
265 -1.4555 1.00000
266 -1.4493 1.00000
267 -1.4342 1.00000
268 -1.4320 1.00000
269 -1.4226 1.00000
270 -1.4104 1.00000
271 -1.4090 1.00000
272 -1.3887 1.00000
273 -1.3582 1.00000
274 -1.3138 1.00000
275 -1.2908 1.00000
276 -1.2770 1.00000
277 -1.2043 1.00000
278 -1.2018 1.00000
279 -1.1951 1.00000
280 -1.1919 1.00000
281 -1.1860 1.00000
282 -1.1807 1.00000
283 -1.1779 1.00000
284 -1.1646 1.00000
285 -1.1350 1.00000
286 -1.0919 1.00000
287 -1.0805 1.00000
288 -1.0644 1.00000
289 -1.0515 1.00000
290 -1.0475 1.00000
291 -1.0401 1.00000
292 -1.0376 1.00000
293 -1.0314 1.00000
294 -1.0258 1.00000
295 -1.0191 1.00000
296 -1.0132 1.00000
297 -1.0014 1.00000
298 -0.9744 1.00000
299 -0.9696 1.00000
300 -0.9647 1.00000
301 -0.9544 1.00000
302 -0.9456 1.00000
303 -0.9002 1.00000
304 -0.8027 1.00000
305 -0.7474 1.00000
306 -0.7356 1.00000
307 -0.7264 1.00000
308 -0.7218 1.00000
309 -0.7200 1.00000
310 -0.7082 1.00000
311 -0.6125 1.00000
312 -0.6070 1.00000
313 -0.6011 1.00000
314 -0.5795 1.00000
315 -0.5614 1.00000
316 -0.5529 1.00000
317 -0.5480 1.00000
318 -0.5420 1.00000
319 -0.5343 1.00000
320 -0.5272 1.00000
321 -0.5128 1.00000
322 -0.5094 1.00000
323 -0.4849 1.00000
324 -0.4717 1.00000
325 -0.4672 1.00000
326 -0.4622 1.00000
327 -0.4544 1.00000
328 -0.4493 1.00000
329 -0.4174 1.00000
330 -0.4085 1.00000
331 -0.4080 1.00000
332 -0.4002 1.00000
333 -0.3986 1.00000
334 -0.3941 1.00000
335 -0.3918 1.00000
336 -0.3854 1.00000
337 -0.3834 1.00000
338 -0.3779 1.00000
339 -0.3750 1.00000
340 -0.3725 1.00000
341 -0.3548 1.00000
342 -0.3416 1.00000
343 -0.2912 1.00000
344 -0.1418 1.02714
345 -0.1294 0.98283
346 -0.1210 0.92238
347 -0.1172 0.88612
348 -0.1122 0.82818
349 -0.1031 0.70273
350 -0.0681 0.15729
351 -0.0578 0.05528
352 -0.0490 0.00164
353 0.1266 -0.00000
354 0.2446 -0.00000
355 0.2488 -0.00000
356 0.2620 -0.00000
357 0.2657 -0.00000
358 0.2765 -0.00000
359 0.2792 -0.00000
360 0.4786 -0.00000
361 0.4864 -0.00000
362 0.4895 -0.00000
363 0.4936 -0.00000
364 0.4978 -0.00000
365 0.5037 -0.00000
366 0.5616 -0.00000
367 0.6024 -0.00000
368 0.6178 -0.00000
369 0.8590 -0.00000
370 0.9796 -0.00000
371 1.0674 -0.00000
372 1.3002 0.00000
373 1.4952 0.00000
374 1.5137 0.00000
375 1.5213 0.00000
376 1.5373 0.00000
377 1.6057 0.00000
378 1.7413 0.00000
379 2.5351 0.00000
380 2.5993 0.00000
381 2.6387 0.00000
382 2.6820 0.00000
383 2.7398 0.00000
384 2.8536 0.00000
385 3.1120 0.00000
386 3.1154 0.00000
387 3.1270 0.00000
388 3.4754 0.00000
389 3.5721 0.00000
390 3.5836 0.00000
391 3.6010 0.00000
392 3.7845 0.00000
393 3.8045 0.00000
394 3.8189 0.00000
395 3.8285 0.00000
396 3.8844 0.00000
397 3.9088 0.00000
398 4.0488 0.00000
399 4.0553 0.00000
400 4.0833 0.00000
401 4.4590 0.00000
402 4.4643 0.00000
403 4.4837 0.00000
404 4.7087 0.00000
405 4.7559 0.00000
406 4.7608 0.00000
407 5.1131 0.00000
408 5.1529 0.00000
409 5.3093 0.00000
410 5.3818 0.00000
411 5.4048 0.00000
412 5.4709 0.00000
413 5.4959 0.00000
414 5.6174 0.00000
415 5.6995 0.00000
416 5.7363 0.00000
417 5.7951 0.00000
418 5.8522 0.00000
419 5.8777 0.00000
420 5.9470 0.00000
421 5.9745 0.00000
422 6.0097 0.00000
423 6.0288 0.00000
424 6.0713 0.00000
425 6.1699 0.00000
426 6.2882 0.00000
427 6.3622 0.00000
428 6.3964 0.00000
429 6.4352 0.00000
430 6.4525 0.00000
431 6.4692 0.00000
432 6.4924 0.00000
433 6.5147 0.00000
434 6.5903 0.00000
435 6.6480 0.00000
436 6.6629 0.00000
437 6.7089 0.00000
438 6.8188 0.00000
439 6.9247 0.00000
440 6.9512 0.00000
441 6.9860 0.00000
442 7.0477 0.00000
443 7.1245 0.00000
444 7.1492 0.00000
445 7.1698 0.00000
446 7.2927 0.00000
447 7.3409 0.00000
448 7.4746 0.00000
Fermi energy: -0.0907388333
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2508 1.00000
2 -20.8115 1.00000
3 -20.5793 1.00000
4 -18.7790 1.00000
5 -12.3262 1.00000
6 -9.5939 1.00000
7 -9.4602 1.00000
8 -8.2610 1.00000
9 -8.0533 1.00000
10 -7.7658 1.00000
11 -7.7604 1.00000
12 -7.7599 1.00000
13 -7.7359 1.00000
14 -7.7281 1.00000
15 -7.7142 1.00000
16 -7.2787 1.00000
17 -7.1542 1.00000
18 -7.0567 1.00000
19 -6.7822 1.00000
20 -6.7670 1.00000
21 -6.7632 1.00000
22 -6.7474 1.00000
23 -6.6906 1.00000
24 -6.6888 1.00000
25 -6.6825 1.00000
26 -6.6756 1.00000
27 -6.6664 1.00000
28 -6.6620 1.00000
29 -6.6487 1.00000
30 -6.6467 1.00000
31 -6.6206 1.00000
32 -6.2046 1.00000
33 -6.1402 1.00000
34 -6.1390 1.00000
35 -6.1198 1.00000
36 -5.9554 1.00000
37 -5.9543 1.00000
38 -5.9350 1.00000
39 -5.9156 1.00000
40 -5.9056 1.00000
41 -5.9051 1.00000
42 -5.8991 1.00000
43 -5.8912 1.00000
44 -5.8867 1.00000
45 -5.8758 1.00000
46 -5.8700 1.00000
47 -5.8638 1.00000
48 -5.8620 1.00000
49 -5.8554 1.00000
50 -5.8548 1.00000
51 -5.8472 1.00000
52 -5.8451 1.00000
53 -5.8240 1.00000
54 -5.7199 1.00000
55 -5.7165 1.00000
56 -5.7069 1.00000
57 -5.7024 1.00000
58 -5.6965 1.00000
59 -5.6829 1.00000
60 -5.5743 1.00000
61 -5.5547 1.00000
62 -5.5440 1.00000
63 -5.5382 1.00000
64 -5.5277 1.00000
65 -5.5258 1.00000
66 -5.4298 1.00000
67 -5.4203 1.00000
68 -5.4160 1.00000
69 -5.4000 1.00000
70 -5.3940 1.00000
71 -5.3836 1.00000
72 -5.2079 1.00000
73 -5.0646 1.00000
74 -5.0568 1.00000
75 -5.0454 1.00000
76 -5.0262 1.00000
77 -5.0214 1.00000
78 -5.0188 1.00000
79 -4.9997 1.00000
80 -4.9817 1.00000
81 -4.9678 1.00000
82 -4.8932 1.00000
83 -4.8847 1.00000
84 -4.8814 1.00000
85 -4.8717 1.00000
86 -4.8628 1.00000
87 -4.8625 1.00000
88 -4.8551 1.00000
89 -4.8490 1.00000
90 -4.8467 1.00000
91 -4.8376 1.00000
92 -4.8347 1.00000
93 -4.8131 1.00000
94 -4.4829 1.00000
95 -4.4649 1.00000
96 -4.4640 1.00000
97 -4.4527 1.00000
98 -4.4452 1.00000
99 -4.4387 1.00000
100 -4.4318 1.00000
101 -4.4253 1.00000
102 -4.4198 1.00000
103 -4.4152 1.00000
104 -4.4075 1.00000
105 -4.4048 1.00000
106 -4.3899 1.00000
107 -4.3863 1.00000
108 -4.3822 1.00000
109 -4.3783 1.00000
110 -4.3757 1.00000
111 -4.3681 1.00000
112 -4.2581 1.00000
113 -4.2287 1.00000
114 -4.2168 1.00000
115 -4.2051 1.00000
116 -4.2006 1.00000
117 -4.1835 1.00000
118 -4.1771 1.00000
119 -4.0892 1.00000
120 -4.0104 1.00000
121 -3.9885 1.00000
122 -3.9869 1.00000
123 -3.9693 1.00000
124 -3.9640 1.00000
125 -3.9540 1.00000
126 -3.9473 1.00000
127 -3.9395 1.00000
128 -3.8562 1.00000
129 -3.8532 1.00000
130 -3.8420 1.00000
131 -3.8144 1.00000
132 -3.8022 1.00000
133 -3.7875 1.00000
134 -3.7837 1.00000
135 -3.7775 1.00000
136 -3.7710 1.00000
137 -3.7672 1.00000
138 -3.7442 1.00000
139 -3.6601 1.00000
140 -3.6585 1.00000
141 -3.6499 1.00000
142 -3.6470 1.00000
143 -3.6417 1.00000
144 -3.6271 1.00000
145 -3.6068 1.00000
146 -3.5764 1.00000
147 -3.5701 1.00000
148 -3.4407 1.00000
149 -3.4383 1.00000
150 -3.4311 1.00000
151 -3.4286 1.00000
152 -3.4247 1.00000
153 -3.4213 1.00000
154 -3.4165 1.00000
155 -3.4142 1.00000
156 -3.3274 1.00000
157 -3.2957 1.00000
158 -3.2806 1.00000
159 -3.2605 1.00000
160 -3.2156 1.00000
161 -3.2091 1.00000
162 -3.2061 1.00000
163 -3.1936 1.00000
164 -3.1933 1.00000
165 -3.1873 1.00000
166 -3.1566 1.00000
167 -3.1327 1.00000
168 -3.1273 1.00000
169 -3.1208 1.00000
170 -3.1202 1.00000
171 -3.1062 1.00000
172 -3.1003 1.00000
173 -3.0803 1.00000
174 -3.0480 1.00000
175 -3.0406 1.00000
176 -3.0338 1.00000
177 -3.0273 1.00000
178 -3.0240 1.00000
179 -3.0211 1.00000
180 -3.0200 1.00000
181 -3.0137 1.00000
182 -3.0085 1.00000
183 -3.0067 1.00000
184 -2.9996 1.00000
185 -2.9926 1.00000
186 -2.9901 1.00000
187 -2.9824 1.00000
188 -2.9142 1.00000
189 -2.9091 1.00000
190 -2.9024 1.00000
191 -2.8982 1.00000
192 -2.8904 1.00000
193 -2.8843 1.00000
194 -2.8803 1.00000
195 -2.8674 1.00000
196 -2.8599 1.00000
197 -2.8555 1.00000
198 -2.8517 1.00000
199 -2.8393 1.00000
200 -2.8329 1.00000
201 -2.8215 1.00000
202 -2.8128 1.00000
203 -2.8023 1.00000
204 -2.7940 1.00000
205 -2.7905 1.00000
206 -2.7345 1.00000
207 -2.7268 1.00000
208 -2.7026 1.00000
209 -2.6974 1.00000
210 -2.6835 1.00000
211 -2.6813 1.00000
212 -2.6784 1.00000
213 -2.6703 1.00000
214 -2.6603 1.00000
215 -2.6104 1.00000
216 -2.3851 1.00000
217 -2.2755 1.00000
218 -2.2696 1.00000
219 -2.2515 1.00000
220 -2.2353 1.00000
221 -2.2280 1.00000
222 -2.2138 1.00000
223 -2.2047 1.00000
224 -2.2019 1.00000
225 -2.1782 1.00000
226 -2.1716 1.00000
227 -2.1669 1.00000
228 -2.1600 1.00000
229 -2.1547 1.00000
230 -2.1483 1.00000
231 -2.1351 1.00000
232 -2.1121 1.00000
233 -2.0691 1.00000
234 -2.0611 1.00000
235 -1.9638 1.00000
236 -1.9614 1.00000
237 -1.9477 1.00000
238 -1.9307 1.00000
239 -1.9150 1.00000
240 -1.9113 1.00000
241 -1.9072 1.00000
242 -1.8913 1.00000
243 -1.8792 1.00000
244 -1.8616 1.00000
245 -1.8569 1.00000
246 -1.7790 1.00000
247 -1.6439 1.00000
248 -1.6365 1.00000
249 -1.6247 1.00000
250 -1.6178 1.00000
251 -1.6122 1.00000
252 -1.6095 1.00000
253 -1.5610 1.00000
254 -1.5444 1.00000
255 -1.5411 1.00000
256 -1.5264 1.00000
257 -1.5245 1.00000
258 -1.5181 1.00000
259 -1.5135 1.00000
260 -1.4984 1.00000
261 -1.4941 1.00000
262 -1.4878 1.00000
263 -1.4805 1.00000
264 -1.4601 1.00000
265 -1.4530 1.00000
266 -1.4495 1.00000
267 -1.3868 1.00000
268 -1.3792 1.00000
269 -1.3735 1.00000
270 -1.3620 1.00000
271 -1.3547 1.00000
272 -1.3497 1.00000
273 -1.3386 1.00000
274 -1.3233 1.00000
275 -1.2516 1.00000
276 -1.2203 1.00000
277 -1.2137 1.00000
278 -1.2012 1.00000
279 -1.1828 1.00000
280 -1.1716 1.00000
281 -1.1639 1.00000
282 -1.1607 1.00000
283 -1.1504 1.00000
284 -1.1481 1.00000
285 -1.1386 1.00000
286 -1.1055 1.00000
287 -1.0408 1.00000
288 -1.0363 1.00000
289 -1.0290 1.00000
290 -1.0247 1.00000
291 -1.0180 1.00000
292 -1.0023 1.00000
293 -0.9631 1.00000
294 -0.9458 1.00000
295 -0.9418 1.00000
296 -0.9307 1.00000
297 -0.9055 1.00000
298 -0.7379 1.00000
299 -0.7243 1.00000
300 -0.7021 1.00000
301 -0.5418 1.00000
302 -0.5343 1.00000
303 -0.5191 1.00000
304 -0.5151 1.00000
305 -0.5100 1.00000
306 -0.4904 1.00000
307 -0.4582 1.00000
308 -0.4486 1.00000
309 -0.3159 1.00000
310 -0.3093 1.00000
311 -0.2894 1.00000
312 -0.2761 1.00000
313 -0.2749 1.00000
314 -0.2599 1.00001
315 -0.2211 1.00071
316 -0.1634 1.02969
317 -0.1407 1.02497
318 -0.0924 0.52880
319 -0.0769 0.27596
320 -0.0580 0.05671
321 -0.0502 0.00708
322 0.0301 -0.00167
323 0.0553 -0.00014
324 0.0874 -0.00000
325 0.0974 -0.00000
326 0.1043 -0.00000
327 0.1130 -0.00000
328 0.1182 -0.00000
329 0.1225 -0.00000
330 0.1256 -0.00000
331 0.1304 -0.00000
332 0.1362 -0.00000
333 0.1498 -0.00000
334 0.1667 -0.00000
335 0.1781 -0.00000
336 0.2078 -0.00000
337 0.2229 -0.00000
338 0.2254 -0.00000
339 0.2641 -0.00000
340 0.3185 -0.00000
341 0.3376 -0.00000
342 0.3539 -0.00000
343 0.3740 -0.00000
344 0.3814 -0.00000
345 0.3892 -0.00000
346 0.3908 -0.00000
347 0.3995 -0.00000
348 0.4068 -0.00000
349 0.4141 -0.00000
350 0.4265 -0.00000
351 0.4475 -0.00000
352 0.4639 -0.00000
353 0.4841 -0.00000
354 0.5130 -0.00000
355 0.5485 -0.00000
356 0.5560 -0.00000
357 0.5660 -0.00000
358 0.6101 -0.00000
359 0.6195 -0.00000
360 0.6425 -0.00000
361 0.7276 -0.00000
362 0.9181 -0.00000
363 0.9466 -0.00000
364 1.0234 -0.00000
365 1.5908 0.00000
366 2.1090 0.00000
367 2.1132 0.00000
368 2.1284 0.00000
369 2.1452 0.00000
370 2.1588 0.00000
371 2.1630 0.00000
372 2.3514 0.00000
373 2.3994 0.00000
374 2.4163 0.00000
375 2.4346 0.00000
376 2.4961 0.00000
377 2.5135 0.00000
378 2.5346 0.00000
379 2.5633 0.00000
380 2.5936 0.00000
381 2.5963 0.00000
382 2.6051 0.00000
383 2.6122 0.00000
384 2.6201 0.00000
385 2.6885 0.00000
386 2.7613 0.00000
387 2.7874 0.00000
388 2.7957 0.00000
389 2.8340 0.00000
390 3.1177 0.00000
391 3.1266 0.00000
392 3.1593 0.00000
393 3.2484 0.00000
394 3.7457 0.00000
395 3.7586 0.00000
396 3.7761 0.00000
397 3.7829 0.00000
398 3.8268 0.00000
399 3.8443 0.00000
400 4.8754 0.00000
401 4.9255 0.00000
402 5.0075 0.00000
403 5.0224 0.00000
404 5.0470 0.00000
405 5.1745 0.00000
406 5.6189 0.00000
407 5.6387 0.00000
408 5.6830 0.00000
409 5.7038 0.00000
410 5.7252 0.00000
411 5.7390 0.00000
412 6.0287 0.00000
413 6.0350 0.00000
414 6.0941 0.00000
415 6.1789 0.00000
416 6.1857 0.00000
417 6.2136 0.00000
418 6.4183 0.00000
419 6.6564 0.00000
420 6.6955 0.00000
421 6.7340 0.00000
422 6.9156 0.00000
423 7.3978 0.00000
424 7.4167 0.00000
425 7.4276 0.00000
426 7.4417 0.00000
427 7.4477 0.00000
428 7.4539 0.00000
429 7.4835 0.00000
430 7.6010 0.00000
431 7.6034 0.00000
432 7.6098 0.00000
433 7.6267 0.00000
434 7.6497 0.00000
435 7.7333 0.00000
436 7.7787 0.00000
437 7.9806 0.00000
438 8.1651 0.00000
439 9.5001 0.00000
440 10.5843 0.00000
441 11.0452 0.00000
442 11.1837 0.00000
443 11.4134 0.00000
444 11.9347 0.00000
445 12.1366 0.00000
446 12.4404 0.00000
447 12.5416 0.00000
448 12.7762 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2507 1.00000
2 -20.8113 1.00000
3 -20.5792 1.00000
4 -18.7789 1.00000
5 -12.3261 1.00000
6 -9.4662 1.00000
7 -9.3446 1.00000
8 -8.6676 1.00000
9 -8.0770 1.00000
10 -8.0570 1.00000
11 -8.0406 1.00000
12 -8.0045 1.00000
13 -7.3854 1.00000
14 -7.2678 1.00000
15 -7.1569 1.00000
16 -7.1517 1.00000
17 -7.0100 1.00000
18 -6.9232 1.00000
19 -6.8658 1.00000
20 -6.8452 1.00000
21 -6.8250 1.00000
22 -6.7803 1.00000
23 -6.7054 1.00000
24 -6.5994 1.00000
25 -6.5950 1.00000
26 -6.5702 1.00000
27 -6.4857 1.00000
28 -6.4544 1.00000
29 -6.4428 1.00000
30 -6.4053 1.00000
31 -6.3976 1.00000
32 -6.3445 1.00000
33 -6.3259 1.00000
34 -6.3059 1.00000
35 -6.2226 1.00000
36 -6.1732 1.00000
37 -6.1609 1.00000
38 -6.1357 1.00000
39 -6.0568 1.00000
40 -6.0317 1.00000
41 -6.0282 1.00000
42 -6.0113 1.00000
43 -5.9946 1.00000
44 -5.9503 1.00000
45 -5.9406 1.00000
46 -5.9279 1.00000
47 -5.9119 1.00000
48 -5.8382 1.00000
49 -5.8263 1.00000
50 -5.7715 1.00000
51 -5.7670 1.00000
52 -5.7501 1.00000
53 -5.7422 1.00000
54 -5.7362 1.00000
55 -5.7315 1.00000
56 -5.7278 1.00000
57 -5.6769 1.00000
58 -5.6710 1.00000
59 -5.6596 1.00000
60 -5.6393 1.00000
61 -5.6350 1.00000
62 -5.6231 1.00000
63 -5.6181 1.00000
64 -5.6047 1.00000
65 -5.5951 1.00000
66 -5.5008 1.00000
67 -5.4966 1.00000
68 -5.4761 1.00000
69 -5.3886 1.00000
70 -5.3699 1.00000
71 -5.3515 1.00000
72 -5.3356 1.00000
73 -5.2875 1.00000
74 -5.2780 1.00000
75 -5.2235 1.00000
76 -5.2155 1.00000
77 -5.2033 1.00000
78 -5.1431 1.00000
79 -5.1281 1.00000
80 -5.0478 1.00000
81 -5.0353 1.00000
82 -4.9529 1.00000
83 -4.9466 1.00000
84 -4.9294 1.00000
85 -4.9168 1.00000
86 -4.8983 1.00000
87 -4.8031 1.00000
88 -4.7946 1.00000
89 -4.7813 1.00000
90 -4.7718 1.00000
91 -4.7334 1.00000
92 -4.7232 1.00000
93 -4.6965 1.00000
94 -4.6910 1.00000
95 -4.6869 1.00000
96 -4.6234 1.00000
97 -4.6220 1.00000
98 -4.5654 1.00000
99 -4.5628 1.00000
100 -4.5163 1.00000
101 -4.5101 1.00000
102 -4.4375 1.00000
103 -4.4287 1.00000
104 -4.4248 1.00000
105 -4.4143 1.00000
106 -4.3964 1.00000
107 -4.3488 1.00000
108 -4.3316 1.00000
109 -4.3222 1.00000
110 -4.3084 1.00000
111 -4.2977 1.00000
112 -4.2937 1.00000
113 -4.2211 1.00000
114 -4.1908 1.00000
115 -4.1855 1.00000
116 -4.1303 1.00000
117 -4.1190 1.00000
118 -4.1007 1.00000
119 -4.0744 1.00000
120 -4.0352 1.00000
121 -4.0309 1.00000
122 -3.9914 1.00000
123 -3.9540 1.00000
124 -3.9276 1.00000
125 -3.8887 1.00000
126 -3.8802 1.00000
127 -3.8739 1.00000
128 -3.8521 1.00000
129 -3.8301 1.00000
130 -3.7944 1.00000
131 -3.7665 1.00000
132 -3.7556 1.00000
133 -3.7523 1.00000
134 -3.7462 1.00000
135 -3.7371 1.00000
136 -3.7307 1.00000
137 -3.7074 1.00000
138 -3.7013 1.00000
139 -3.6552 1.00000
140 -3.6410 1.00000
141 -3.6287 1.00000
142 -3.6188 1.00000
143 -3.5968 1.00000
144 -3.5907 1.00000
145 -3.5574 1.00000
146 -3.5271 1.00000
147 -3.5135 1.00000
148 -3.4995 1.00000
149 -3.4533 1.00000
150 -3.4290 1.00000
151 -3.4182 1.00000
152 -3.3986 1.00000
153 -3.3969 1.00000
154 -3.3542 1.00000
155 -3.3468 1.00000
156 -3.3409 1.00000
157 -3.3292 1.00000
158 -3.3076 1.00000
159 -3.2938 1.00000
160 -3.2885 1.00000
161 -3.2818 1.00000
162 -3.2746 1.00000
163 -3.2657 1.00000
164 -3.2552 1.00000
165 -3.2380 1.00000
166 -3.2291 1.00000
167 -3.2107 1.00000
168 -3.2054 1.00000
169 -3.1995 1.00000
170 -3.1901 1.00000
171 -3.1777 1.00000
172 -3.1608 1.00000
173 -3.1549 1.00000
174 -3.1315 1.00000
175 -3.1031 1.00000
176 -3.0868 1.00000
177 -3.0718 1.00000
178 -3.0645 1.00000
179 -3.0526 1.00000
180 -3.0389 1.00000
181 -3.0084 1.00000
182 -2.9890 1.00000
183 -2.9879 1.00000
184 -2.9795 1.00000
185 -2.9749 1.00000
186 -2.9565 1.00000
187 -2.9528 1.00000
188 -2.9405 1.00000
189 -2.9233 1.00000
190 -2.9126 1.00000
191 -2.9017 1.00000
192 -2.8886 1.00000
193 -2.8849 1.00000
194 -2.8717 1.00000
195 -2.8649 1.00000
196 -2.8599 1.00000
197 -2.8452 1.00000
198 -2.8243 1.00000
199 -2.7828 1.00000
200 -2.7317 1.00000
201 -2.7150 1.00000
202 -2.6786 1.00000
203 -2.6625 1.00000
204 -2.6403 1.00000
205 -2.6239 1.00000
206 -2.6019 1.00000
207 -2.5751 1.00000
208 -2.5534 1.00000
209 -2.5445 1.00000
210 -2.5032 1.00000
211 -2.4943 1.00000
212 -2.4544 1.00000
213 -2.4361 1.00000
214 -2.3541 1.00000
215 -2.3468 1.00000
216 -2.3270 1.00000
217 -2.3151 1.00000
218 -2.2999 1.00000
219 -2.2665 1.00000
220 -2.1864 1.00000
221 -2.1756 1.00000
222 -2.1683 1.00000
223 -2.1550 1.00000
224 -2.1476 1.00000
225 -2.1435 1.00000
226 -2.1320 1.00000
227 -2.1186 1.00000
228 -2.1149 1.00000
229 -2.1067 1.00000
230 -2.0879 1.00000
231 -2.0666 1.00000
232 -2.0342 1.00000
233 -2.0318 1.00000
234 -2.0147 1.00000
235 -2.0038 1.00000
236 -1.9697 1.00000
237 -1.9633 1.00000
238 -1.9490 1.00000
239 -1.9352 1.00000
240 -1.9236 1.00000
241 -1.8497 1.00000
242 -1.8388 1.00000
243 -1.8122 1.00000
244 -1.7722 1.00000
245 -1.7587 1.00000
246 -1.7411 1.00000
247 -1.6707 1.00000
248 -1.6596 1.00000
249 -1.6507 1.00000
250 -1.6301 1.00000
251 -1.5944 1.00000
252 -1.5856 1.00000
253 -1.5821 1.00000
254 -1.5573 1.00000
255 -1.4570 1.00000
256 -1.4507 1.00000
257 -1.4183 1.00000
258 -1.4058 1.00000
259 -1.3713 1.00000
260 -1.3651 1.00000
261 -1.3548 1.00000
262 -1.3424 1.00000
263 -1.3351 1.00000
264 -1.3207 1.00000
265 -1.2741 1.00000
266 -1.2486 1.00000
267 -1.2068 1.00000
268 -1.1896 1.00000
269 -1.1841 1.00000
270 -1.1722 1.00000
271 -1.1629 1.00000
272 -1.1270 1.00000
273 -1.1140 1.00000
274 -1.1082 1.00000
275 -1.0907 1.00000
276 -1.0724 1.00000
277 -1.0651 1.00000
278 -1.0527 1.00000
279 -1.0437 1.00000
280 -1.0361 1.00000
281 -1.0320 1.00000
282 -1.0117 1.00000
283 -0.9892 1.00000
284 -0.9768 1.00000
285 -0.9639 1.00000
286 -0.9538 1.00000
287 -0.9166 1.00000
288 -0.8836 1.00000
289 -0.8576 1.00000
290 -0.8561 1.00000
291 -0.8461 1.00000
292 -0.8241 1.00000
293 -0.8163 1.00000
294 -0.7878 1.00000
295 -0.7635 1.00000
296 -0.7507 1.00000
297 -0.7175 1.00000
298 -0.6414 1.00000
299 -0.6244 1.00000
300 -0.6175 1.00000
301 -0.6095 1.00000
302 -0.5845 1.00000
303 -0.5641 1.00000
304 -0.5359 1.00000
305 -0.5275 1.00000
306 -0.5145 1.00000
307 -0.4982 1.00000
308 -0.4637 1.00000
309 -0.4405 1.00000
310 -0.4007 1.00000
311 -0.3899 1.00000
312 -0.3790 1.00000
313 -0.3586 1.00000
314 -0.3372 1.00000
315 -0.3137 1.00000
316 -0.2976 1.00000
317 -0.2748 1.00000
318 -0.2580 1.00001
319 -0.2496 1.00003
320 -0.2411 1.00009
321 -0.1855 1.01106
322 -0.1711 1.02275
323 -0.1490 1.03488
324 -0.1373 1.01651
325 -0.1168 0.88144
326 -0.1015 0.67687
327 -0.0941 0.55658
328 -0.0868 0.43418
329 -0.0668 0.14201
330 -0.0611 0.08349
331 -0.0510 0.01115
332 -0.0461 -0.00996
333 -0.0368 -0.03152
334 -0.0218 -0.03249
335 0.0032 -0.01158
336 0.0168 -0.00478
337 0.0591 -0.00010
338 0.0689 -0.00003
339 0.0917 -0.00000
340 0.1074 -0.00000
341 0.1453 -0.00000
342 0.1607 -0.00000
343 0.1689 -0.00000
344 0.1755 -0.00000
345 0.1842 -0.00000
346 0.2040 -0.00000
347 0.2186 -0.00000
348 0.2352 -0.00000
349 0.2583 -0.00000
350 0.2692 -0.00000
351 0.3383 -0.00000
352 0.3515 -0.00000
353 0.3720 -0.00000
354 0.3838 -0.00000
355 0.4185 -0.00000
356 0.4363 -0.00000
357 0.4750 -0.00000
358 0.5897 -0.00000
359 0.7026 -0.00000
360 0.7378 -0.00000
361 0.7432 -0.00000
362 0.8388 -0.00000
363 0.8540 -0.00000
364 0.8593 -0.00000
365 0.8874 -0.00000
366 0.9934 -0.00000
367 1.3256 0.00000
368 1.6097 0.00000
369 1.6488 0.00000
370 1.7341 0.00000
371 1.8078 0.00000
372 1.9215 0.00000
373 1.9493 0.00000
374 2.0196 0.00000
375 2.0677 0.00000
376 2.0957 0.00000
377 2.2130 0.00000
378 2.3356 0.00000
379 2.3567 0.00000
380 2.4084 0.00000
381 2.5053 0.00000
382 2.5491 0.00000
383 2.9678 0.00000
384 3.0262 0.00000
385 3.0480 0.00000
386 3.1467 0.00000
387 3.2118 0.00000
388 3.4512 0.00000
389 3.5329 0.00000
390 3.5870 0.00000
391 3.5951 0.00000
392 3.6137 0.00000
393 3.6322 0.00000
394 4.1120 0.00000
395 4.1524 0.00000
396 4.2993 0.00000
397 4.3637 0.00000
398 4.3795 0.00000
399 4.4663 0.00000
400 4.4782 0.00000
401 4.4882 0.00000
402 4.5965 0.00000
403 5.3036 0.00000
404 5.3106 0.00000
405 5.5280 0.00000
406 5.5630 0.00000
407 5.6898 0.00000
408 5.7352 0.00000
409 5.8237 0.00000
410 5.9759 0.00000
411 6.0161 0.00000
412 6.0498 0.00000
413 6.1828 0.00000
414 6.2058 0.00000
415 6.2292 0.00000
416 6.2464 0.00000
417 6.2599 0.00000
418 6.2767 0.00000
419 6.3176 0.00000
420 6.3590 0.00000
421 6.5079 0.00000
422 6.8010 0.00000
423 6.9596 0.00000
424 7.0127 0.00000
425 7.0480 0.00000
426 7.1012 0.00000
427 7.1383 0.00000
428 7.1834 0.00000
429 7.2038 0.00000
430 7.2852 0.00000
431 7.3728 0.00000
432 7.5144 0.00000
433 7.5441 0.00000
434 7.6493 0.00000
435 7.7691 0.00000
436 7.8737 0.00000
437 7.9187 0.00000
438 7.9759 0.00000
439 8.1046 0.00000
440 8.1665 0.00000
441 8.2694 0.00000
442 8.3273 0.00000
443 8.3590 0.00000
444 9.6573 0.00000
445 9.8521 0.00000
446 10.6359 0.00000
447 11.2483 0.00000
448 11.9141 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2508 1.00000
2 -20.8113 1.00000
3 -20.5792 1.00000
4 -18.7790 1.00000
5 -12.3261 1.00000
6 -9.4660 1.00000
7 -9.3447 1.00000
8 -8.6671 1.00000
9 -8.0849 1.00000
10 -8.0581 1.00000
11 -8.0256 1.00000
12 -8.0105 1.00000
13 -7.3905 1.00000
14 -7.2642 1.00000
15 -7.1584 1.00000
16 -7.1497 1.00000
17 -7.0098 1.00000
18 -6.9214 1.00000
19 -6.8645 1.00000
20 -6.8471 1.00000
21 -6.8246 1.00000
22 -6.7789 1.00000
23 -6.7057 1.00000
24 -6.5987 1.00000
25 -6.5953 1.00000
26 -6.5713 1.00000
27 -6.4822 1.00000
28 -6.4571 1.00000
29 -6.4417 1.00000
30 -6.4062 1.00000
31 -6.3987 1.00000
32 -6.3440 1.00000
33 -6.3263 1.00000
34 -6.3067 1.00000
35 -6.2202 1.00000
36 -6.1704 1.00000
37 -6.1621 1.00000
38 -6.1323 1.00000
39 -6.0533 1.00000
40 -6.0327 1.00000
41 -6.0282 1.00000
42 -6.0081 1.00000
43 -5.9980 1.00000
44 -5.9489 1.00000
45 -5.9366 1.00000
46 -5.9288 1.00000
47 -5.9196 1.00000
48 -5.8441 1.00000
49 -5.8290 1.00000
50 -5.7727 1.00000
51 -5.7624 1.00000
52 -5.7524 1.00000
53 -5.7436 1.00000
54 -5.7381 1.00000
55 -5.7312 1.00000
56 -5.7233 1.00000
57 -5.6827 1.00000
58 -5.6732 1.00000
59 -5.6543 1.00000
60 -5.6391 1.00000
61 -5.6335 1.00000
62 -5.6286 1.00000
63 -5.6144 1.00000
64 -5.6094 1.00000
65 -5.6019 1.00000
66 -5.5015 1.00000
67 -5.4952 1.00000
68 -5.4733 1.00000
69 -5.3847 1.00000
70 -5.3738 1.00000
71 -5.3501 1.00000
72 -5.3376 1.00000
73 -5.2871 1.00000
74 -5.2785 1.00000
75 -5.2240 1.00000
76 -5.2156 1.00000
77 -5.2049 1.00000
78 -5.1453 1.00000
79 -5.1300 1.00000
80 -5.0476 1.00000
81 -5.0299 1.00000
82 -4.9500 1.00000
83 -4.9456 1.00000
84 -4.9310 1.00000
85 -4.9178 1.00000
86 -4.8956 1.00000
87 -4.8030 1.00000
88 -4.7978 1.00000
89 -4.7777 1.00000
90 -4.7737 1.00000
91 -4.7386 1.00000
92 -4.7229 1.00000
93 -4.6962 1.00000
94 -4.6891 1.00000
95 -4.6864 1.00000
96 -4.6254 1.00000
97 -4.6186 1.00000
98 -4.5665 1.00000
99 -4.5582 1.00000
100 -4.5195 1.00000
101 -4.5074 1.00000
102 -4.4360 1.00000
103 -4.4287 1.00000
104 -4.4238 1.00000
105 -4.4092 1.00000
106 -4.3976 1.00000
107 -4.3386 1.00000
108 -4.3322 1.00000
109 -4.3183 1.00000
110 -4.3120 1.00000
111 -4.3061 1.00000
112 -4.2929 1.00000
113 -4.2299 1.00000
114 -4.1937 1.00000
115 -4.1836 1.00000
116 -4.1299 1.00000
117 -4.1125 1.00000
118 -4.0897 1.00000
119 -4.0729 1.00000
120 -4.0358 1.00000
121 -4.0276 1.00000
122 -4.0112 1.00000
123 -3.9494 1.00000
124 -3.9292 1.00000
125 -3.8893 1.00000
126 -3.8795 1.00000
127 -3.8655 1.00000
128 -3.8542 1.00000
129 -3.8273 1.00000
130 -3.7926 1.00000
131 -3.7691 1.00000
132 -3.7580 1.00000
133 -3.7529 1.00000
134 -3.7481 1.00000
135 -3.7395 1.00000
136 -3.7325 1.00000
137 -3.7180 1.00000
138 -3.6946 1.00000
139 -3.6557 1.00000
140 -3.6345 1.00000
141 -3.6289 1.00000
142 -3.6206 1.00000
143 -3.5960 1.00000
144 -3.5847 1.00000
145 -3.5533 1.00000
146 -3.5195 1.00000
147 -3.5132 1.00000
148 -3.5043 1.00000
149 -3.4472 1.00000
150 -3.4281 1.00000
151 -3.4262 1.00000
152 -3.3980 1.00000
153 -3.3919 1.00000
154 -3.3547 1.00000
155 -3.3444 1.00000
156 -3.3366 1.00000
157 -3.3305 1.00000
158 -3.3065 1.00000
159 -3.2926 1.00000
160 -3.2866 1.00000
161 -3.2811 1.00000
162 -3.2755 1.00000
163 -3.2634 1.00000
164 -3.2505 1.00000
165 -3.2340 1.00000
166 -3.2256 1.00000
167 -3.2233 1.00000
168 -3.2096 1.00000
169 -3.1987 1.00000
170 -3.1919 1.00000
171 -3.1671 1.00000
172 -3.1565 1.00000
173 -3.1511 1.00000
174 -3.1330 1.00000
175 -3.1033 1.00000
176 -3.0873 1.00000
177 -3.0626 1.00000
178 -3.0587 1.00000
179 -3.0468 1.00000
180 -3.0291 1.00000
181 -3.0059 1.00000
182 -3.0005 1.00000
183 -2.9870 1.00000
184 -2.9794 1.00000
185 -2.9712 1.00000
186 -2.9557 1.00000
187 -2.9531 1.00000
188 -2.9406 1.00000
189 -2.9256 1.00000
190 -2.9135 1.00000
191 -2.9001 1.00000
192 -2.8918 1.00000
193 -2.8823 1.00000
194 -2.8768 1.00000
195 -2.8681 1.00000
196 -2.8588 1.00000
197 -2.8433 1.00000
198 -2.8403 1.00000
199 -2.8123 1.00000
200 -2.7248 1.00000
201 -2.7143 1.00000
202 -2.7052 1.00000
203 -2.6597 1.00000
204 -2.6314 1.00000
205 -2.6156 1.00000
206 -2.6029 1.00000
207 -2.5881 1.00000
208 -2.5698 1.00000
209 -2.5480 1.00000
210 -2.4980 1.00000
211 -2.4899 1.00000
212 -2.4504 1.00000
213 -2.4349 1.00000
214 -2.3537 1.00000
215 -2.3470 1.00000
216 -2.3369 1.00000
217 -2.3150 1.00000
218 -2.3042 1.00000
219 -2.2679 1.00000
220 -2.1883 1.00000
221 -2.1781 1.00000
222 -2.1645 1.00000
223 -2.1516 1.00000
224 -2.1453 1.00000
225 -2.1436 1.00000
226 -2.1335 1.00000
227 -2.1260 1.00000
228 -2.1166 1.00000
229 -2.1066 1.00000
230 -2.0851 1.00000
231 -2.0641 1.00000
232 -2.0320 1.00000
233 -2.0291 1.00000
234 -2.0145 1.00000
235 -2.0015 1.00000
236 -1.9744 1.00000
237 -1.9546 1.00000
238 -1.9513 1.00000
239 -1.9429 1.00000
240 -1.9079 1.00000
241 -1.8500 1.00000
242 -1.8338 1.00000
243 -1.7870 1.00000
244 -1.7759 1.00000
245 -1.7622 1.00000
246 -1.7438 1.00000
247 -1.6712 1.00000
248 -1.6577 1.00000
249 -1.6477 1.00000
250 -1.6316 1.00000
251 -1.6004 1.00000
252 -1.5932 1.00000
253 -1.5815 1.00000
254 -1.5690 1.00000
255 -1.4539 1.00000
256 -1.4509 1.00000
257 -1.4343 1.00000
258 -1.3969 1.00000
259 -1.3711 1.00000
260 -1.3649 1.00000
261 -1.3506 1.00000
262 -1.3466 1.00000
263 -1.3353 1.00000
264 -1.3193 1.00000
265 -1.2847 1.00000
266 -1.2468 1.00000
267 -1.2081 1.00000
268 -1.1892 1.00000
269 -1.1847 1.00000
270 -1.1714 1.00000
271 -1.1553 1.00000
272 -1.1276 1.00000
273 -1.1215 1.00000
274 -1.1027 1.00000
275 -1.0928 1.00000
276 -1.0690 1.00000
277 -1.0617 1.00000
278 -1.0508 1.00000
279 -1.0484 1.00000
280 -1.0384 1.00000
281 -1.0285 1.00000
282 -1.0107 1.00000
283 -0.9950 1.00000
284 -0.9770 1.00000
285 -0.9657 1.00000
286 -0.9617 1.00000
287 -0.9111 1.00000
288 -0.8829 1.00000
289 -0.8676 1.00000
290 -0.8513 1.00000
291 -0.8431 1.00000
292 -0.8275 1.00000
293 -0.8140 1.00000
294 -0.7763 1.00000
295 -0.7580 1.00000
296 -0.7538 1.00000
297 -0.7247 1.00000
298 -0.6420 1.00000
299 -0.6355 1.00000
300 -0.6167 1.00000
301 -0.6070 1.00000
302 -0.5836 1.00000
303 -0.5675 1.00000
304 -0.5327 1.00000
305 -0.5289 1.00000
306 -0.5188 1.00000
307 -0.5049 1.00000
308 -0.4626 1.00000
309 -0.4417 1.00000
310 -0.3996 1.00000
311 -0.3918 1.00000
312 -0.3714 1.00000
313 -0.3492 1.00000
314 -0.3377 1.00000
315 -0.3120 1.00000
316 -0.2853 1.00000
317 -0.2751 1.00000
318 -0.2656 1.00000
319 -0.2458 1.00005
320 -0.2367 1.00015
321 -0.1881 1.00946
322 -0.1713 1.02257
323 -0.1499 1.03518
324 -0.1401 1.02372
325 -0.1231 0.94007
326 -0.1040 0.71549
327 -0.0970 0.60528
328 -0.0779 0.29116
329 -0.0680 0.15624
330 -0.0622 0.09354
331 -0.0541 0.02929
332 -0.0426 -0.02082
333 -0.0301 -0.03543
334 -0.0214 -0.03223
335 0.0021 -0.01233
336 0.0245 -0.00265
337 0.0555 -0.00014
338 0.0678 -0.00003
339 0.0922 -0.00000
340 0.1148 -0.00000
341 0.1456 -0.00000
342 0.1598 -0.00000
343 0.1675 -0.00000
344 0.1720 -0.00000
345 0.1833 -0.00000
346 0.2041 -0.00000
347 0.2188 -0.00000
348 0.2403 -0.00000
349 0.2612 -0.00000
350 0.2764 -0.00000
351 0.3364 -0.00000
352 0.3548 -0.00000
353 0.3729 -0.00000
354 0.3868 -0.00000
355 0.4094 -0.00000
356 0.4375 -0.00000
357 0.4638 -0.00000
358 0.5965 -0.00000
359 0.7021 -0.00000
360 0.7350 -0.00000
361 0.7448 -0.00000
362 0.8172 -0.00000
363 0.8545 -0.00000
364 0.8631 -0.00000
365 0.9081 -0.00000
366 1.0110 -0.00000
367 1.3184 0.00000
368 1.6275 0.00000
369 1.6433 0.00000
370 1.7121 0.00000
371 1.8241 0.00000
372 1.9077 0.00000
373 1.9650 0.00000
374 2.0260 0.00000
375 2.0566 0.00000
376 2.0834 0.00000
377 2.2388 0.00000
378 2.3271 0.00000
379 2.3385 0.00000
380 2.4092 0.00000
381 2.4956 0.00000
382 2.5514 0.00000
383 2.9513 0.00000
384 3.0175 0.00000
385 3.0739 0.00000
386 3.1508 0.00000
387 3.2437 0.00000
388 3.3842 0.00000
389 3.5300 0.00000
390 3.5866 0.00000
391 3.5929 0.00000
392 3.6166 0.00000
393 3.6596 0.00000
394 4.1167 0.00000
395 4.1396 0.00000
396 4.2840 0.00000
397 4.3681 0.00000
398 4.3783 0.00000
399 4.4701 0.00000
400 4.4823 0.00000
401 4.5327 0.00000
402 4.5768 0.00000
403 5.3042 0.00000
404 5.3113 0.00000
405 5.5444 0.00000
406 5.5658 0.00000
407 5.6965 0.00000
408 5.7310 0.00000
409 5.8379 0.00000
410 5.9646 0.00000
411 6.0171 0.00000
412 6.0456 0.00000
413 6.1665 0.00000
414 6.2012 0.00000
415 6.2263 0.00000
416 6.2433 0.00000
417 6.2649 0.00000
418 6.2724 0.00000
419 6.3122 0.00000
420 6.3398 0.00000
421 6.5433 0.00000
422 6.7859 0.00000
423 6.9297 0.00000
424 7.0237 0.00000
425 7.0454 0.00000
426 7.1038 0.00000
427 7.1589 0.00000
428 7.1833 0.00000
429 7.2024 0.00000
430 7.2645 0.00000
431 7.3794 0.00000
432 7.5025 0.00000
433 7.5666 0.00000
434 7.6624 0.00000
435 7.7854 0.00000
436 7.8337 0.00000
437 7.9178 0.00000
438 8.0158 0.00000
439 8.1080 0.00000
440 8.1925 0.00000
441 8.2371 0.00000
442 8.3807 0.00000
443 9.2446 0.00000
444 9.5910 0.00000
445 10.0489 0.00000
446 10.2265 0.00000
447 10.5911 0.00000
448 11.4818 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.2508 1.00000
2 -20.8113 1.00000
3 -20.5792 1.00000
4 -18.7790 1.00000
5 -12.3261 1.00000
6 -9.4664 1.00000
7 -9.3444 1.00000
8 -8.6680 1.00000
9 -8.0727 1.00000
10 -8.0604 1.00000
11 -8.0370 1.00000
12 -8.0082 1.00000
13 -7.3853 1.00000
14 -7.2682 1.00000
15 -7.1582 1.00000
16 -7.1484 1.00000
17 -7.0130 1.00000
18 -6.9222 1.00000
19 -6.8619 1.00000
20 -6.8471 1.00000
21 -6.8277 1.00000
22 -6.7843 1.00000
23 -6.7048 1.00000
24 -6.5964 1.00000
25 -6.5946 1.00000
26 -6.5700 1.00000
27 -6.4720 1.00000
28 -6.4671 1.00000
29 -6.4397 1.00000
30 -6.4045 1.00000
31 -6.3956 1.00000
32 -6.3451 1.00000
33 -6.3285 1.00000
34 -6.3096 1.00000
35 -6.2259 1.00000
36 -6.1679 1.00000
37 -6.1604 1.00000
38 -6.1256 1.00000
39 -6.0437 1.00000
40 -6.0346 1.00000
41 -6.0304 1.00000
42 -6.0142 1.00000
43 -6.0042 1.00000
44 -5.9459 1.00000
45 -5.9383 1.00000
46 -5.9286 1.00000
47 -5.9214 1.00000
48 -5.8384 1.00000
49 -5.8335 1.00000
50 -5.7741 1.00000
51 -5.7626 1.00000
52 -5.7517 1.00000
53 -5.7413 1.00000
54 -5.7373 1.00000
55 -5.7304 1.00000
56 -5.7176 1.00000
57 -5.6828 1.00000
58 -5.6771 1.00000
59 -5.6550 1.00000
60 -5.6397 1.00000
61 -5.6326 1.00000
62 -5.6262 1.00000
63 -5.6199 1.00000
64 -5.6073 1.00000
65 -5.5999 1.00000
66 -5.5060 1.00000
67 -5.4954 1.00000
68 -5.4720 1.00000
69 -5.3869 1.00000
70 -5.3746 1.00000
71 -5.3501 1.00000
72 -5.3442 1.00000
73 -5.2802 1.00000
74 -5.2762 1.00000
75 -5.2242 1.00000
76 -5.2166 1.00000
77 -5.1983 1.00000
78 -5.1464 1.00000
79 -5.1303 1.00000
80 -5.0484 1.00000
81 -5.0285 1.00000
82 -4.9493 1.00000
83 -4.9468 1.00000
84 -4.9264 1.00000
85 -4.9174 1.00000
86 -4.9003 1.00000
87 -4.8051 1.00000
88 -4.7953 1.00000
89 -4.7774 1.00000
90 -4.7689 1.00000
91 -4.7330 1.00000
92 -4.7260 1.00000
93 -4.7008 1.00000
94 -4.6940 1.00000
95 -4.6907 1.00000
96 -4.6252 1.00000
97 -4.6170 1.00000
98 -4.5661 1.00000
99 -4.5553 1.00000
100 -4.5143 1.00000
101 -4.5084 1.00000
102 -4.4432 1.00000
103 -4.4309 1.00000
104 -4.4210 1.00000
105 -4.4115 1.00000
106 -4.3984 1.00000
107 -4.3424 1.00000
108 -4.3307 1.00000
109 -4.3226 1.00000
110 -4.3160 1.00000
111 -4.3053 1.00000
112 -4.2858 1.00000
113 -4.2319 1.00000
114 -4.1930 1.00000
115 -4.1783 1.00000
116 -4.1310 1.00000
117 -4.1147 1.00000
118 -4.1012 1.00000
119 -4.0751 1.00000
120 -4.0427 1.00000
121 -4.0225 1.00000
122 -3.9941 1.00000
123 -3.9475 1.00000
124 -3.9157 1.00000
125 -3.8855 1.00000
126 -3.8749 1.00000
127 -3.8630 1.00000
128 -3.8480 1.00000
129 -3.8318 1.00000
130 -3.8076 1.00000
131 -3.7611 1.00000
132 -3.7572 1.00000
133 -3.7525 1.00000
134 -3.7464 1.00000
135 -3.7410 1.00000
136 -3.7249 1.00000
137 -3.7139 1.00000
138 -3.6941 1.00000
139 -3.6607 1.00000
140 -3.6399 1.00000
141 -3.6299 1.00000
142 -3.6235 1.00000
143 -3.5962 1.00000
144 -3.5925 1.00000
145 -3.5471 1.00000
146 -3.5186 1.00000
147 -3.5128 1.00000
148 -3.5019 1.00000
149 -3.4367 1.00000
150 -3.4353 1.00000
151 -3.4216 1.00000
152 -3.3977 1.00000
153 -3.3897 1.00000
154 -3.3519 1.00000
155 -3.3497 1.00000
156 -3.3399 1.00000
157 -3.3300 1.00000
158 -3.3032 1.00000
159 -3.2967 1.00000
160 -3.2868 1.00000
161 -3.2831 1.00000
162 -3.2721 1.00000
163 -3.2640 1.00000
164 -3.2596 1.00000
165 -3.2380 1.00000
166 -3.2341 1.00000
167 -3.2288 1.00000
168 -3.2142 1.00000
169 -3.2062 1.00000
170 -3.1941 1.00000
171 -3.1776 1.00000
172 -3.1586 1.00000
173 -3.1548 1.00000
174 -3.1385 1.00000
175 -3.1037 1.00000
176 -3.0913 1.00000
177 -3.0702 1.00000
178 -3.0685 1.00000
179 -3.0568 1.00000
180 -3.0309 1.00000
181 -3.0151 1.00000
182 -2.9904 1.00000
183 -2.9838 1.00000
184 -2.9764 1.00000
185 -2.9737 1.00000
186 -2.9606 1.00000
187 -2.9527 1.00000
188 -2.9358 1.00000
189 -2.9231 1.00000
190 -2.9163 1.00000
191 -2.8999 1.00000
192 -2.8847 1.00000
193 -2.8793 1.00000
194 -2.8763 1.00000
195 -2.8640 1.00000
196 -2.8484 1.00000
197 -2.8357 1.00000
198 -2.8287 1.00000
199 -2.7713 1.00000
200 -2.7233 1.00000
201 -2.7188 1.00000
202 -2.7031 1.00000
203 -2.6624 1.00000
204 -2.6366 1.00000
205 -2.6212 1.00000
206 -2.6093 1.00000
207 -2.5904 1.00000
208 -2.5664 1.00000
209 -2.5531 1.00000
210 -2.5031 1.00000
211 -2.4941 1.00000
212 -2.4534 1.00000
213 -2.4365 1.00000
214 -2.3562 1.00000
215 -2.3448 1.00000
216 -2.3307 1.00000
217 -2.3113 1.00000
218 -2.3021 1.00000
219 -2.2698 1.00000
220 -2.1927 1.00000
221 -2.1734 1.00000
222 -2.1656 1.00000
223 -2.1581 1.00000
224 -2.1418 1.00000
225 -2.1367 1.00000
226 -2.1343 1.00000
227 -2.1252 1.00000
228 -2.1190 1.00000
229 -2.1051 1.00000
230 -2.0826 1.00000
231 -2.0690 1.00000
232 -2.0333 1.00000
233 -2.0315 1.00000
234 -2.0091 1.00000
235 -1.9991 1.00000
236 -1.9620 1.00000
237 -1.9587 1.00000
238 -1.9518 1.00000
239 -1.9460 1.00000
240 -1.9101 1.00000
241 -1.8461 1.00000
242 -1.8270 1.00000
243 -1.7902 1.00000
244 -1.7787 1.00000
245 -1.7604 1.00000
246 -1.7383 1.00000
247 -1.6577 1.00000
248 -1.6555 1.00000
249 -1.6454 1.00000
250 -1.6441 1.00000
251 -1.6051 1.00000
252 -1.5935 1.00000
253 -1.5837 1.00000
254 -1.5668 1.00000
255 -1.4537 1.00000
256 -1.4447 1.00000
257 -1.4263 1.00000
258 -1.3968 1.00000
259 -1.3681 1.00000
260 -1.3597 1.00000
261 -1.3555 1.00000
262 -1.3509 1.00000
263 -1.3414 1.00000
264 -1.3313 1.00000
265 -1.2922 1.00000
266 -1.2471 1.00000
267 -1.2069 1.00000
268 -1.1865 1.00000
269 -1.1725 1.00000
270 -1.1668 1.00000
271 -1.1538 1.00000
272 -1.1382 1.00000
273 -1.1192 1.00000
274 -1.1058 1.00000
275 -1.0963 1.00000
276 -1.0672 1.00000
277 -1.0620 1.00000
278 -1.0539 1.00000
279 -1.0459 1.00000
280 -1.0408 1.00000
281 -1.0250 1.00000
282 -1.0169 1.00000
283 -0.9949 1.00000
284 -0.9733 1.00000
285 -0.9647 1.00000
286 -0.9504 1.00000
287 -0.9091 1.00000
288 -0.8795 1.00000
289 -0.8745 1.00000
290 -0.8533 1.00000
291 -0.8456 1.00000
292 -0.8249 1.00000
293 -0.8056 1.00000
294 -0.7789 1.00000
295 -0.7655 1.00000
296 -0.7502 1.00000
297 -0.7237 1.00000
298 -0.6447 1.00000
299 -0.6369 1.00000
300 -0.6200 1.00000
301 -0.6071 1.00000
302 -0.5919 1.00000
303 -0.5845 1.00000
304 -0.5337 1.00000
305 -0.5273 1.00000
306 -0.5118 1.00000
307 -0.4962 1.00000
308 -0.4701 1.00000
309 -0.4455 1.00000
310 -0.4000 1.00000
311 -0.3928 1.00000
312 -0.3812 1.00000
313 -0.3446 1.00000
314 -0.3367 1.00000
315 -0.3119 1.00000
316 -0.2951 1.00000
317 -0.2668 1.00000
318 -0.2584 1.00001
319 -0.2439 1.00007
320 -0.2406 1.00010
321 -0.1896 1.00859
322 -0.1676 1.02596
323 -0.1488 1.03478
324 -0.1397 1.02295
325 -0.1235 0.94359
326 -0.1055 0.73807
327 -0.0965 0.59601
328 -0.0872 0.43994
329 -0.0712 0.19540
330 -0.0604 0.07718
331 -0.0540 0.02856
332 -0.0480 -0.00291
333 -0.0293 -0.03546
334 -0.0221 -0.03269
335 0.0070 -0.00922
336 0.0282 -0.00195
337 0.0747 -0.00002
338 0.0812 -0.00001
339 0.0948 -0.00000
340 0.1086 -0.00000
341 0.1528 -0.00000
342 0.1572 -0.00000
343 0.1643 -0.00000
344 0.1770 -0.00000
345 0.1836 -0.00000
346 0.1947 -0.00000
347 0.2368 -0.00000
348 0.2451 -0.00000
349 0.2577 -0.00000
350 0.2715 -0.00000
351 0.3360 -0.00000
352 0.3691 -0.00000
353 0.3786 -0.00000
354 0.3930 -0.00000
355 0.4034 -0.00000
356 0.4092 -0.00000
357 0.4615 -0.00000
358 0.5959 -0.00000
359 0.7026 -0.00000
360 0.7359 -0.00000
361 0.7489 -0.00000
362 0.8080 -0.00000
363 0.8559 -0.00000
364 0.8630 -0.00000
365 0.8961 -0.00000
366 1.0130 -0.00000
367 1.3224 0.00000
368 1.6366 0.00000
369 1.6489 0.00000
370 1.6866 0.00000
371 1.8153 0.00000
372 1.9241 0.00000
373 1.9835 0.00000
374 2.0424 0.00000
375 2.0547 0.00000
376 2.0891 0.00000
377 2.2491 0.00000
378 2.3292 0.00000
379 2.3438 0.00000
380 2.3921 0.00000
381 2.4982 0.00000
382 2.5261 0.00000
383 2.9627 0.00000
384 3.0073 0.00000
385 3.0775 0.00000
386 3.1148 0.00000
387 3.2599 0.00000
388 3.4082 0.00000
389 3.5116 0.00000
390 3.5870 0.00000
391 3.5907 0.00000
392 3.6182 0.00000
393 3.6432 0.00000
394 4.1157 0.00000
395 4.1378 0.00000
396 4.2921 0.00000
397 4.3602 0.00000
398 4.3720 0.00000
399 4.4450 0.00000
400 4.4810 0.00000
401 4.5190 0.00000
402 4.5987 0.00000
403 5.3041 0.00000
404 5.3143 0.00000
405 5.5219 0.00000
406 5.5563 0.00000
407 5.7016 0.00000
408 5.7396 0.00000
409 5.8471 0.00000
410 5.9775 0.00000
411 6.0263 0.00000
412 6.0594 0.00000
413 6.1980 0.00000
414 6.2136 0.00000
415 6.2266 0.00000
416 6.2415 0.00000
417 6.2529 0.00000
418 6.2820 0.00000
419 6.3112 0.00000
420 6.3504 0.00000
421 6.5157 0.00000
422 6.7857 0.00000
423 6.9561 0.00000
424 7.0319 0.00000
425 7.0457 0.00000
426 7.1012 0.00000
427 7.1500 0.00000
428 7.1895 0.00000
429 7.1966 0.00000
430 7.2758 0.00000
431 7.3575 0.00000
432 7.5187 0.00000
433 7.5874 0.00000
434 7.6564 0.00000
435 7.7790 0.00000
436 7.8662 0.00000
437 7.9182 0.00000
438 7.9727 0.00000
439 8.0588 0.00000
440 8.2020 0.00000
441 8.2579 0.00000
442 8.3670 0.00000
443 8.7188 0.00000
444 9.6544 0.00000
445 9.8851 0.00000
446 10.2286 0.00000
447 10.9374 0.00000
448 11.5024 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2508 1.00000
2 -20.8114 1.00000
3 -20.5792 1.00000
4 -18.7790 1.00000
5 -12.3261 1.00000
6 -9.4641 1.00000
7 -8.9046 1.00000
8 -8.8794 1.00000
9 -8.8627 1.00000
10 -8.0504 1.00000
11 -7.5919 1.00000
12 -7.5752 1.00000
13 -7.5601 1.00000
14 -7.2651 1.00000
15 -7.1875 1.00000
16 -7.1792 1.00000
17 -7.1636 1.00000
18 -6.7430 1.00000
19 -6.6883 1.00000
20 -6.6834 1.00000
21 -6.6800 1.00000
22 -6.6598 1.00000
23 -6.6541 1.00000
24 -6.6447 1.00000
25 -6.4758 1.00000
26 -6.4687 1.00000
27 -6.4521 1.00000
28 -6.4250 1.00000
29 -6.3994 1.00000
30 -6.3793 1.00000
31 -6.3543 1.00000
32 -6.3409 1.00000
33 -6.3338 1.00000
34 -6.3268 1.00000
35 -6.3135 1.00000
36 -6.2970 1.00000
37 -6.2501 1.00000
38 -6.2193 1.00000
39 -6.2141 1.00000
40 -6.1586 1.00000
41 -6.1446 1.00000
42 -6.1382 1.00000
43 -6.1315 1.00000
44 -6.1140 1.00000
45 -6.1051 1.00000
46 -6.0477 1.00000
47 -5.8661 1.00000
48 -5.8608 1.00000
49 -5.8558 1.00000
50 -5.8340 1.00000
51 -5.8299 1.00000
52 -5.8252 1.00000
53 -5.7309 1.00000
54 -5.7274 1.00000
55 -5.7232 1.00000
56 -5.7111 1.00000
57 -5.7042 1.00000
58 -5.6972 1.00000
59 -5.6913 1.00000
60 -5.6807 1.00000
61 -5.6731 1.00000
62 -5.4501 1.00000
63 -5.4342 1.00000
64 -5.4330 1.00000
65 -5.4255 1.00000
66 -5.4170 1.00000
67 -5.4103 1.00000
68 -5.3802 1.00000
69 -5.3765 1.00000
70 -5.3693 1.00000
71 -5.3566 1.00000
72 -5.3452 1.00000
73 -5.3137 1.00000
74 -5.2977 1.00000
75 -5.2956 1.00000
76 -5.2814 1.00000
77 -5.2073 1.00000
78 -5.1907 1.00000
79 -5.1860 1.00000
80 -5.1792 1.00000
81 -5.1611 1.00000
82 -5.1550 1.00000
83 -5.1155 1.00000
84 -4.8598 1.00000
85 -4.8525 1.00000
86 -4.8461 1.00000
87 -4.8225 1.00000
88 -4.8076 1.00000
89 -4.8025 1.00000
90 -4.7928 1.00000
91 -4.7906 1.00000
92 -4.7845 1.00000
93 -4.7666 1.00000
94 -4.7595 1.00000
95 -4.7528 1.00000
96 -4.7426 1.00000
97 -4.7259 1.00000
98 -4.6066 1.00000
99 -4.5931 1.00000
100 -4.5891 1.00000
101 -4.4824 1.00000
102 -4.4557 1.00000
103 -4.4432 1.00000
104 -4.4375 1.00000
105 -4.4227 1.00000
106 -4.4026 1.00000
107 -4.3972 1.00000
108 -4.3691 1.00000
109 -4.2559 1.00000
110 -4.2299 1.00000
111 -4.2114 1.00000
112 -4.2035 1.00000
113 -4.1279 1.00000
114 -4.1024 1.00000
115 -4.0878 1.00000
116 -4.0753 1.00000
117 -4.0728 1.00000
118 -4.0680 1.00000
119 -4.0603 1.00000
120 -4.0551 1.00000
121 -4.0480 1.00000
122 -4.0426 1.00000
123 -4.0373 1.00000
124 -4.0260 1.00000
125 -4.0206 1.00000
126 -4.0106 1.00000
127 -3.9895 1.00000
128 -3.8996 1.00000
129 -3.7966 1.00000
130 -3.7878 1.00000
131 -3.7639 1.00000
132 -3.7519 1.00000
133 -3.7458 1.00000
134 -3.7074 1.00000
135 -3.6892 1.00000
136 -3.6830 1.00000
137 -3.6599 1.00000
138 -3.6405 1.00000
139 -3.6067 1.00000
140 -3.5563 1.00000
141 -3.5501 1.00000
142 -3.5367 1.00000
143 -3.5294 1.00000
144 -3.5253 1.00000
145 -3.5185 1.00000
146 -3.5135 1.00000
147 -3.5068 1.00000
148 -3.4907 1.00000
149 -3.4748 1.00000
150 -3.4601 1.00000
151 -3.4542 1.00000
152 -3.4463 1.00000
153 -3.4411 1.00000
154 -3.4224 1.00000
155 -3.3899 1.00000
156 -3.3823 1.00000
157 -3.3729 1.00000
158 -3.3656 1.00000
159 -3.3544 1.00000
160 -3.3421 1.00000
161 -3.3230 1.00000
162 -3.3054 1.00000
163 -3.2915 1.00000
164 -3.2693 1.00000
165 -3.2429 1.00000
166 -3.2263 1.00000
167 -3.1925 1.00000
168 -3.1678 1.00000
169 -3.1642 1.00000
170 -3.1578 1.00000
171 -3.1543 1.00000
172 -3.1501 1.00000
173 -3.1479 1.00000
174 -3.1402 1.00000
175 -3.1322 1.00000
176 -3.1307 1.00000
177 -3.1264 1.00000
178 -3.1219 1.00000
179 -3.1083 1.00000
180 -3.0416 1.00000
181 -3.0301 1.00000
182 -3.0166 1.00000
183 -3.0133 1.00000
184 -2.9992 1.00000
185 -2.9975 1.00000
186 -2.9929 1.00000
187 -2.9914 1.00000
188 -2.9864 1.00000
189 -2.9748 1.00000
190 -2.9716 1.00000
191 -2.9343 1.00000
192 -2.9253 1.00000
193 -2.8353 1.00000
194 -2.8209 1.00000
195 -2.8137 1.00000
196 -2.7950 1.00000
197 -2.7474 1.00000
198 -2.7414 1.00000
199 -2.7339 1.00000
200 -2.7244 1.00000
201 -2.7143 1.00000
202 -2.6860 1.00000
203 -2.6673 1.00000
204 -2.6481 1.00000
205 -2.6251 1.00000
206 -2.6009 1.00000
207 -2.5873 1.00000
208 -2.5721 1.00000
209 -2.5054 1.00000
210 -2.4738 1.00000
211 -2.4543 1.00000
212 -2.1842 1.00000
213 -2.1732 1.00000
214 -2.1670 1.00000
215 -2.1379 1.00000
216 -2.1270 1.00000
217 -2.1187 1.00000
218 -2.1123 1.00000
219 -2.1045 1.00000
220 -2.0935 1.00000
221 -2.0878 1.00000
222 -2.0787 1.00000
223 -2.0673 1.00000
224 -2.0157 1.00000
225 -2.0021 1.00000
226 -1.9895 1.00000
227 -1.9844 1.00000
228 -1.9800 1.00000
229 -1.9764 1.00000
230 -1.9691 1.00000
231 -1.9647 1.00000
232 -1.9514 1.00000
233 -1.9345 1.00000
234 -1.9187 1.00000
235 -1.9032 1.00000
236 -1.8839 1.00000
237 -1.8760 1.00000
238 -1.8628 1.00000
239 -1.8412 1.00000
240 -1.8336 1.00000
241 -1.8240 1.00000
242 -1.8093 1.00000
243 -1.7957 1.00000
244 -1.7760 1.00000
245 -1.7541 1.00000
246 -1.7292 1.00000
247 -1.7205 1.00000
248 -1.7172 1.00000
249 -1.7063 1.00000
250 -1.7026 1.00000
251 -1.6795 1.00000
252 -1.6752 1.00000
253 -1.6662 1.00000
254 -1.6484 1.00000
255 -1.6061 1.00000
256 -1.5690 1.00000
257 -1.5461 1.00000
258 -1.5358 1.00000
259 -1.5117 1.00000
260 -1.3883 1.00000
261 -1.3606 1.00000
262 -1.3055 1.00000
263 -1.2863 1.00000
264 -1.2754 1.00000
265 -1.2490 1.00000
266 -1.2360 1.00000
267 -1.1880 1.00000
268 -1.1782 1.00000
269 -1.1705 1.00000
270 -1.1597 1.00000
271 -1.1561 1.00000
272 -1.1347 1.00000
273 -1.0952 1.00000
274 -1.0792 1.00000
275 -1.0441 1.00000
276 -1.0025 1.00000
277 -0.9445 1.00000
278 -0.9424 1.00000
279 -0.9349 1.00000
280 -0.9290 1.00000
281 -0.9247 1.00000
282 -0.9204 1.00000
283 -0.8992 1.00000
284 -0.8794 1.00000
285 -0.8478 1.00000
286 -0.8246 1.00000
287 -0.8177 1.00000
288 -0.7974 1.00000
289 -0.7917 1.00000
290 -0.7898 1.00000
291 -0.7854 1.00000
292 -0.7750 1.00000
293 -0.7706 1.00000
294 -0.7623 1.00000
295 -0.7437 1.00000
296 -0.7357 1.00000
297 -0.7243 1.00000
298 -0.7123 1.00000
299 -0.7037 1.00000
300 -0.6940 1.00000
301 -0.6531 1.00000
302 -0.6423 1.00000
303 -0.6293 1.00000
304 -0.5404 1.00000
305 -0.5283 1.00000
306 -0.5204 1.00000
307 -0.5083 1.00000
308 -0.4690 1.00000
309 -0.4477 1.00000
310 -0.4202 1.00000
311 -0.3724 1.00000
312 -0.3620 1.00000
313 -0.3523 1.00000
314 -0.2980 1.00000
315 -0.2807 1.00000
316 -0.2725 1.00000
317 -0.2549 1.00002
318 -0.2488 1.00004
319 -0.2351 1.00017
320 -0.2232 1.00058
321 -0.2117 1.00165
322 -0.2009 1.00392
323 -0.1782 1.01646
324 -0.1698 1.02394
325 -0.1605 1.03195
326 -0.1454 1.03225
327 -0.1360 1.01238
328 -0.1279 0.97411
329 -0.1245 0.95065
330 -0.1138 0.84864
331 -0.1086 0.78234
332 -0.1032 0.70448
333 -0.1027 0.69592
334 -0.0895 0.47855
335 -0.0875 0.44581
336 -0.0737 0.22973
337 -0.0649 0.12046
338 -0.0582 0.05872
339 -0.0495 0.00402
340 -0.0414 -0.02361
341 -0.0348 -0.03343
342 -0.0017 -0.01518
343 0.0534 -0.00018
344 0.1929 -0.00000
345 0.2058 -0.00000
346 0.2201 -0.00000
347 0.2390 -0.00000
348 0.2431 -0.00000
349 0.2490 -0.00000
350 0.2764 -0.00000
351 0.2911 -0.00000
352 0.3010 -0.00000
353 0.3086 -0.00000
354 0.4591 -0.00000
355 0.4698 -0.00000
356 0.4773 -0.00000
357 0.4944 -0.00000
358 0.4980 -0.00000
359 0.5149 -0.00000
360 0.6961 -0.00000
361 0.7066 -0.00000
362 0.7126 -0.00000
363 0.7167 -0.00000
364 0.7193 -0.00000
365 0.7264 -0.00000
366 0.8178 -0.00000
367 0.8821 -0.00000
368 0.9403 -0.00000
369 1.1406 -0.00000
370 1.3316 0.00000
371 1.4180 0.00000
372 1.6077 0.00000
373 1.7625 0.00000
374 1.7861 0.00000
375 1.7943 0.00000
376 1.8150 0.00000
377 1.8899 0.00000
378 2.0729 0.00000
379 2.8207 0.00000
380 2.9953 0.00000
381 3.0198 0.00000
382 3.0531 0.00000
383 3.0848 0.00000
384 3.1534 0.00000
385 3.3364 0.00000
386 3.3426 0.00000
387 3.3579 0.00000
388 3.4422 0.00000
389 3.8229 0.00000
390 3.8343 0.00000
391 3.8527 0.00000
392 4.0846 0.00000
393 4.1080 0.00000
394 4.1329 0.00000
395 4.1389 0.00000
396 4.1669 0.00000
397 4.2037 0.00000
398 4.2713 0.00000
399 4.2794 0.00000
400 4.3127 0.00000
401 4.6701 0.00000
402 4.6775 0.00000
403 4.6939 0.00000
404 4.9068 0.00000
405 5.0110 0.00000
406 5.0261 0.00000
407 5.6827 0.00000
408 5.7004 0.00000
409 5.8482 0.00000
410 5.9708 0.00000
411 6.0507 0.00000
412 6.1160 0.00000
413 6.1538 0.00000
414 6.2605 0.00000
415 6.2955 0.00000
416 6.3282 0.00000
417 6.3859 0.00000
418 6.6821 0.00000
419 6.8305 0.00000
420 6.8563 0.00000
421 6.8672 0.00000
422 6.8786 0.00000
423 6.8876 0.00000
424 6.9156 0.00000
425 6.9762 0.00000
426 7.0042 0.00000
427 7.2570 0.00000
428 7.3098 0.00000
429 7.3438 0.00000
430 7.4953 0.00000
431 7.6669 0.00000
432 7.7709 0.00000
433 7.8360 0.00000
434 7.8874 0.00000
435 7.9011 0.00000
436 7.9302 0.00000
437 7.9600 0.00000
438 7.9846 0.00000
439 7.9991 0.00000
440 8.1107 0.00000
441 8.1729 0.00000
442 8.2509 0.00000
443 9.5818 0.00000
444 10.0116 0.00000
445 10.1327 0.00000
446 11.9799 0.00000
447 12.5728 0.00000
448 12.7561 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.707 -0.001 0.002 -0.014 0.002 -6.803 -0.001 0.002
-0.001 -6.605 0.001 -0.002 -0.016 -0.001 -6.705 0.001
0.002 0.001 -6.599 -0.000 0.002 0.002 0.001 -6.699
-0.014 -0.002 -0.000 -6.608 -0.000 -0.014 -0.002 -0.000
0.002 -0.016 0.002 -0.000 -6.706 0.002 -0.016 0.002
-6.803 -0.001 0.002 -0.014 0.002 -6.884 -0.001 0.002
-0.001 -6.705 0.001 -0.002 -0.016 -0.001 -6.788 0.001
0.002 0.001 -6.699 -0.000 0.002 0.002 0.001 -6.782
-0.014 -0.002 -0.000 -6.707 -0.000 -0.014 -0.002 -0.000
0.002 -0.016 0.002 -0.000 -6.803 0.002 -0.015 0.002
0.001 -0.001 -0.031 -0.000 0.001 0.001 -0.001 -0.030
0.002 -0.001 -0.046 -0.001 0.001 0.002 -0.001 -0.045
-0.001 -0.002 0.000 -0.000 0.001 -0.001 -0.001 0.000
-0.000 0.000 -0.006 -0.001 0.000 -0.000 0.000 -0.006
0.000 -0.000 0.001 -0.002 -0.001 0.000 -0.000 0.001
-0.001 0.000 0.000 -0.000 0.001 -0.001 0.001 0.000
-0.000 0.000 -0.005 -0.001 0.000 -0.000 0.000 -0.005
0.001 -0.000 0.001 0.000 -0.001 0.001 -0.000 0.001
pseudopotential strength for first ion, spin component: 2
-6.652 -0.001 0.001 -0.006 -0.000 -6.749 -0.001 0.001
-0.001 -6.542 -0.001 -0.000 -0.008 -0.001 -6.643 -0.001
0.001 -0.001 -6.535 -0.001 0.001 0.001 -0.001 -6.636
-0.006 -0.000 -0.001 -6.544 -0.001 -0.006 -0.000 -0.001
-0.000 -0.008 0.001 -0.001 -6.652 -0.000 -0.008 0.001
-6.749 -0.001 0.001 -0.006 -0.000 -6.831 -0.001 0.001
-0.001 -6.643 -0.001 -0.000 -0.008 -0.001 -6.728 -0.001
0.001 -0.001 -6.636 -0.001 0.001 0.001 -0.001 -6.721
-0.006 -0.000 -0.001 -6.645 -0.001 -0.006 -0.000 -0.000
-0.000 -0.008 0.001 -0.001 -6.750 -0.000 -0.008 0.001
-0.000 -0.000 -0.036 0.000 0.000 -0.000 -0.000 -0.035
-0.000 -0.000 -0.053 0.001 0.000 -0.000 -0.000 -0.052
-0.001 -0.003 0.000 -0.000 0.001 -0.001 -0.002 0.000
-0.000 -0.000 -0.008 -0.001 0.000 -0.000 0.000 -0.007
0.001 -0.000 0.001 -0.003 -0.001 0.001 -0.000 0.001
-0.001 -0.002 0.000 -0.000 0.001 -0.001 -0.001 0.000
-0.000 0.000 -0.008 -0.001 0.000 -0.000 0.000 -0.007
0.001 -0.000 0.001 -0.001 -0.001 0.001 -0.000 0.001
total augmentation occupancy for first ion, spin component: 1
3.402 -0.005 0.017 -0.218 0.042 -2.288 0.002 -0.012 0.040 -0.031 -0.001 0.000 0.004 0.001 -0.051 -0.001
-0.005 4.158 -0.016 0.005 -0.221 0.002 -2.326 0.010 -0.004 0.049 0.002 -0.002 -0.273 0.003 -0.001 0.015
0.017 -0.016 4.570 -0.003 0.024 -0.013 0.010 -2.926 0.002 -0.018 0.829 -0.123 -0.000 -0.350 0.003 0.000
-0.218 0.005 -0.003 4.156 -0.008 0.047 -0.004 0.002 -2.325 0.005 -0.007 -0.000 0.000 0.003 -0.275 -0.000
0.042 -0.221 0.024 -0.008 3.371 -0.031 0.042 -0.018 0.005 -2.263 0.003 0.000 -0.051 -0.001 0.002 0.003
-2.288 0.002 -0.013 0.047 -0.031 2.829 -0.000 0.010 0.084 0.023 -0.002 0.002 -0.002 -0.000 0.051 -0.000
0.002 -2.326 0.010 -0.004 0.042 -0.000 2.334 -0.007 0.003 0.081 0.000 0.001 0.261 -0.002 0.001 -0.018
-0.012 0.010 -2.926 0.002 -0.018 0.010 -0.007 3.078 -0.002 0.013 -0.721 0.089 0.000 0.402 -0.002 0.000
0.040 -0.004 0.002 -2.325 0.005 0.084 0.003 -0.002 2.332 -0.002 0.005 0.000 0.000 -0.001 0.263 -0.000
-0.031 0.049 -0.018 0.005 -2.263 0.023 0.081 0.013 -0.002 2.809 -0.004 0.001 0.051 0.001 -0.001 -0.003
-0.001 0.002 0.829 -0.007 0.003 -0.002 0.000 -0.721 0.005 -0.004 2.319 -0.466 0.000 0.195 0.000 -0.000
0.000 -0.002 -0.123 -0.000 0.000 0.002 0.001 0.089 0.000 0.001 -0.466 0.117 0.000 -0.070 0.001 0.000
0.004 -0.273 -0.000 0.000 -0.051 -0.002 0.261 0.000 0.000 0.051 0.000 0.000 0.283 -0.000 0.000 -0.015
0.001 0.003 -0.350 0.003 -0.001 -0.000 -0.002 0.402 -0.001 0.001 0.195 -0.070 -0.000 0.158 -0.000 0.000
-0.051 -0.001 0.003 -0.275 0.002 0.051 0.001 -0.002 0.263 -0.001 0.000 0.001 0.000 -0.000 0.283 0.000
-0.001 0.015 0.000 -0.000 0.003 -0.000 -0.018 0.000 -0.000 -0.003 -0.000 0.000 -0.015 0.000 0.000 0.001
-0.000 0.000 0.006 -0.001 0.000 -0.000 -0.000 -0.021 0.000 0.000 -0.018 0.006 0.000 -0.009 0.000 -0.000
0.003 -0.000 0.001 0.015 -0.001 -0.003 -0.000 0.000 -0.018 -0.000 -0.000 0.000 0.000 -0.000 -0.015 -0.000
total augmentation occupancy for first ion, spin component: 2
0.266 0.015 -0.017 0.137 -0.011 -0.173 -0.009 0.010 -0.086 0.007 -0.003 0.002 -0.001 0.000 -0.001 0.000
0.015 0.386 0.006 0.009 0.127 -0.010 -0.252 -0.005 -0.006 -0.085 0.000 -0.001 -0.004 -0.000 -0.002 0.000
-0.017 0.006 0.211 -0.001 -0.014 0.011 -0.005 -0.117 0.000 0.010 0.010 0.010 -0.000 -0.026 -0.004 0.000
0.137 0.009 -0.001 0.410 0.005 -0.091 -0.006 0.000 -0.268 -0.003 0.004 0.000 -0.001 -0.002 -0.003 -0.000
-0.011 0.127 -0.014 0.005 0.262 0.007 -0.079 0.009 -0.003 -0.172 -0.003 0.001 -0.000 0.001 -0.001 0.000
-0.173 -0.010 0.011 -0.091 0.007 0.110 0.006 -0.006 0.055 -0.005 0.000 -0.000 0.001 -0.000 0.000 0.000
-0.009 -0.252 -0.005 -0.006 -0.079 0.006 0.165 0.004 0.003 0.051 0.000 0.000 0.000 0.001 0.001 0.000
0.010 -0.005 -0.117 0.000 0.009 -0.006 0.004 0.062 -0.000 -0.006 -0.005 -0.004 0.000 0.012 0.003 -0.000
-0.086 -0.006 0.000 -0.268 -0.003 0.055 0.003 -0.000 0.175 0.003 -0.002 -0.001 0.000 0.001 -0.000 0.000
0.007 -0.085 0.010 -0.003 -0.172 -0.005 0.051 -0.006 0.003 0.110 0.002 -0.000 0.000 -0.001 0.001 -0.000
-0.003 0.000 0.010 0.004 -0.003 0.000 0.000 -0.005 -0.002 0.002 0.003 -0.000 0.000 -0.009 -0.001 0.000
0.002 -0.001 0.010 0.000 0.001 -0.000 0.000 -0.004 -0.001 -0.000 -0.000 0.000 -0.000 0.001 -0.000 -0.000
-0.001 -0.004 -0.000 -0.001 -0.000 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 -0.001 0.000 -0.000 0.000
0.000 -0.000 -0.026 -0.002 0.001 -0.000 0.001 0.012 0.001 -0.001 -0.009 0.001 0.000 0.004 0.000 -0.000
-0.001 -0.002 -0.004 -0.003 -0.001 0.000 0.001 0.003 -0.000 0.001 -0.001 -0.000 -0.000 0.000 -0.001 0.000
0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.83804
E6 (eV) : -20.0174
E8 (eV) : -17.8206
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 390092.82618389074.93423************ -491.48782 -151.77435 119.27171
Hartree399617.32209398831.77872************ -327.21535 -112.99684 119.14835
E(xc) -2992.56916 -2993.57358 -3010.80361 -0.75683 -0.15466 -0.07387
Local ************************807374.82791 809.47516 263.16545 -240.02392
n-local 307.29485 312.55239 250.91642 2.27406 2.25111 0.38345
augment 3336.91222 3336.17872 3442.87319 0.05625 -1.16737 -0.31559
Kinetic 9869.82895 9861.35587 10159.45609 9.11064 -2.00713 -2.21520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79525 -39.71707 -26.82222 0.02921 0.01143 -0.02059
-------------------------------------------------------------------------------------
Total -59.85094 -59.42583 -2.51746 1.48531 -2.67236 -3.84566
in kB -31.00620 -30.78597 -1.30419 0.76948 -1.38444 -1.99227
external pressure = -21.03 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.734E+01 0.315E+01 0.288E+04 0.388E+00 0.294E+00 -.288E+04 -.135E-01 -.776E-02 -.114E+01 0.698E+01 -.343E+01 0.101E+01
-.126E+00 -.853E+00 0.288E+04 0.151E+00 0.368E+00 -.288E+04 0.233E-01 -.137E-02 -.914E+00 -.559E-01 0.493E+00 -.227E+01
0.646E+01 0.292E+01 0.288E+04 0.228E+00 0.614E+00 -.288E+04 -.577E-02 0.604E-01 -.120E+01 -.670E+01 -.363E+01 0.230E+00
0.124E+02 0.285E+00 0.288E+04 -.364E-01 0.507E+00 -.288E+04 0.722E-02 -.288E-01 -.121E+01 -.124E+02 -.748E+00 0.781E+00
-.347E+01 -.382E+00 0.287E+04 0.364E+00 -.178E+00 -.288E+04 -.301E-01 0.297E-01 -.113E+01 0.316E+01 0.513E+00 0.610E+01
0.308E+01 0.389E+01 0.287E+04 0.509E+00 -.258E+00 -.288E+04 -.205E-01 -.219E-01 -.140E+01 -.360E+01 -.364E+01 0.445E+01
-.502E+00 0.532E+01 0.288E+04 0.532E+00 -.175E+00 -.288E+04 -.390E-02 -.279E-01 -.113E+01 -.168E-01 -.512E+01 0.328E+01
0.503E+01 -.526E+01 0.287E+04 -.294E-01 0.357E-02 -.288E+04 0.321E-01 -.398E-01 -.106E+01 -.507E+01 0.532E+01 0.222E+01
-.538E-02 0.392E+01 0.287E+04 -.686E-01 0.198E-01 -.288E+04 -.144E-01 0.480E-01 -.144E+01 0.107E+00 -.402E+01 0.724E+01
-.810E+01 -.253E+01 0.287E+04 -.240E+00 0.796E-01 -.288E+04 -.380E-01 0.175E-01 -.138E+01 0.845E+01 0.245E+01 0.819E+01
-.122E+02 0.101E+01 0.288E+04 -.424E-01 -.311E-01 -.288E+04 -.828E-02 0.203E-01 -.128E+01 0.123E+02 -.999E+00 0.172E+01
0.901E+01 -.355E+01 0.287E+04 -.375E+00 0.390E+00 -.288E+04 0.497E-01 -.159E-01 -.144E+01 -.876E+01 0.322E+01 0.534E+01
-.399E+01 0.448E+01 0.287E+04 -.388E-01 -.588E+00 -.288E+04 0.245E-01 -.186E-02 -.126E+01 0.401E+01 -.393E+01 0.439E+01
0.261E+01 -.456E+00 0.287E+04 -.347E+00 -.297E+00 -.288E+04 -.233E-01 0.704E-02 -.102E+01 -.225E+01 0.747E+00 0.493E+01
-.418E+01 -.429E+01 0.288E+04 -.429E+00 -.481E+00 -.288E+04 -.253E-01 -.496E-01 -.120E+01 0.468E+01 0.486E+01 0.118E+01
0.139E+01 -.747E+01 0.287E+04 -.563E+00 -.328E+00 -.288E+04 0.449E-01 -.170E-01 -.128E+01 -.886E+00 0.786E+01 0.505E+01
-.161E+02 0.318E+01 0.107E+04 -.425E+00 0.111E+01 -.106E+04 0.961E-02 -.173E-01 -.265E+00 0.166E+02 -.432E+01 -.371E+01
-.923E+01 0.581E+01 0.107E+04 0.224E+01 0.116E-01 -.106E+04 -.169E-02 -.724E-02 -.264E+00 0.702E+01 -.582E+01 -.246E+01
-.312E+01 0.319E+01 0.107E+04 0.200E+01 0.248E+01 -.106E+04 0.117E-01 -.110E-01 -.271E+00 0.110E+01 -.571E+01 -.359E+01
-.155E+01 -.397E+01 0.106E+04 -.173E+01 -.791E+00 -.106E+04 0.413E-01 -.172E-01 -.219E+00 0.328E+01 0.480E+01 -.179E+01
-.838E+01 -.300E+01 0.106E+04 -.333E+00 -.935E+00 -.106E+04 0.522E-02 -.216E-01 -.248E+00 0.872E+01 0.396E+01 -.241E+01
0.428E+01 -.833E+01 0.106E+04 -.213E+01 -.247E+01 -.106E+04 -.619E-02 0.365E-01 -.189E+00 -.216E+01 0.109E+02 0.731E+00
0.816E+01 -.741E+01 0.106E+04 0.244E+00 0.144E+01 -.106E+04 -.291E-01 -.310E-01 -.267E+00 -.841E+01 0.603E+01 -.204E+01
0.620E+00 -.327E+01 0.106E+04 0.117E+01 -.101E+01 -.106E+04 -.439E-01 -.493E-01 -.313E+00 -.172E+01 0.437E+01 -.128E+01
0.239E+01 0.651E+01 0.107E+04 0.150E+01 0.668E+00 -.107E+04 0.768E-02 -.358E-01 -.258E+00 -.392E+01 -.718E+01 -.328E+01
0.140E+02 -.617E+00 0.107E+04 0.260E+00 0.340E+01 -.107E+04 -.483E-01 -.502E-02 -.240E+00 -.143E+02 -.282E+01 -.650E+01
0.843E+01 -.329E+01 0.107E+04 -.210E+01 -.604E+00 -.107E+04 -.305E-01 0.135E-01 -.180E+00 -.635E+01 0.392E+01 -.378E+01
0.531E+01 -.136E+01 0.107E+04 -.188E+01 0.176E+01 -.106E+04 0.123E-01 -.482E-01 -.308E+00 -.348E+01 -.408E+00 -.793E+01
-.226E+01 0.630E+01 0.107E+04 0.243E+01 -.265E+01 -.107E+04 0.669E-02 -.257E-01 -.283E+00 -.173E+00 -.362E+01 -.408E+01
-.865E+01 0.601E+01 0.107E+04 -.263E+00 -.112E+01 -.106E+04 -.764E-03 -.212E-01 -.301E+00 0.894E+01 -.492E+01 -.654E+01
-.270E+01 0.434E+00 0.107E+04 -.135E+01 -.359E+01 -.107E+04 0.239E-01 -.285E-01 -.272E+00 0.405E+01 0.322E+01 -.210E+01
0.886E+01 0.130E+01 0.107E+04 0.368E+00 0.975E+00 -.106E+04 0.226E-01 0.936E-02 -.315E+00 -.926E+01 -.234E+01 -.734E+01
0.114E+02 0.156E+02 -.746E+03 -.856E+01 -.177E+02 0.754E+03 -.271E-01 -.112E+00 0.280E+00 -.280E+01 0.227E+01 -.874E+01
0.195E+02 -.310E+01 -.740E+03 -.158E+02 0.488E+01 0.756E+03 -.553E-01 0.427E-03 0.180E+00 -.372E+01 -.177E+01 -.163E+02
0.102E+02 0.659E+01 -.765E+03 -.106E+02 -.102E+02 0.774E+03 -.552E-01 -.705E-01 0.380E+00 0.580E+00 0.371E+01 -.979E+01
-.599E+01 0.140E+01 -.754E+03 -.283E+01 0.304E+01 0.767E+03 -.273E-01 0.189E-01 0.465E+00 0.884E+01 -.448E+01 -.139E+02
-.871E+00 0.936E+01 -.760E+03 -.224E+01 -.133E+02 0.770E+03 -.516E-01 -.277E-01 0.427E+00 0.321E+01 0.397E+01 -.103E+02
-.931E+01 -.540E+01 -.771E+03 0.295E+01 0.558E+01 0.778E+03 0.182E-01 0.102E-01 0.502E+00 0.636E+01 -.187E+00 -.725E+01
0.460E+01 -.292E+01 -.773E+03 -.302E+01 -.617E+01 0.775E+03 0.152E-01 0.811E-02 0.515E+00 -.159E+01 0.910E+01 -.309E+01
0.184E+01 -.309E+01 -.753E+03 -.700E+01 0.657E+01 0.770E+03 -.380E-01 0.126E-01 0.478E+00 0.521E+01 -.348E+01 -.175E+02
-.155E+02 -.132E+01 -.746E+03 0.149E+02 0.760E+01 0.756E+03 0.521E-01 0.145E-01 0.417E+00 0.605E+00 -.635E+01 -.103E+02
-.682E+01 0.162E+02 -.733E+03 0.928E+01 -.143E+02 0.745E+03 0.216E-01 -.186E-01 0.594E+00 -.247E+01 -.191E+01 -.131E+02
0.207E+01 -.385E+01 -.730E+03 0.364E+01 0.889E+01 0.741E+03 0.532E-01 0.260E-01 0.235E+00 -.571E+01 -.516E+01 -.112E+02
-.140E+02 0.796E+01 -.757E+03 0.931E+01 -.608E+01 0.769E+03 0.193E-01 0.197E-01 0.468E+00 0.466E+01 -.189E+01 -.124E+02
-.256E+01 -.176E+02 -.762E+03 0.691E+01 0.155E+02 0.766E+03 0.487E-02 0.640E-01 0.478E+00 -.434E+01 0.209E+01 -.480E+01
-.508E+00 -.774E+01 -.768E+03 0.208E+01 0.199E+01 0.776E+03 0.327E-01 -.768E-02 0.523E+00 -.161E+01 0.579E+01 -.878E+01
0.986E+01 -.176E+02 -.751E+03 -.273E+01 0.185E+02 0.765E+03 0.342E-01 0.507E-01 0.427E+00 -.718E+01 -.993E+00 -.146E+02
-.335E+01 0.604E+01 -.760E+03 0.331E+01 -.512E+01 0.774E+03 0.934E-02 0.156E-02 0.415E+00 -.211E-01 -.860E+00 -.146E+02
0.638E+01 0.643E+02 -.242E+04 -.157E+01 -.621E+02 0.243E+04 -.194E+00 0.177E+00 0.122E+01 -.459E+01 -.250E+01 -.948E+01
0.273E+02 0.617E+02 -.259E+04 -.235E+02 -.656E+02 0.259E+04 -.115E-01 0.228E+00 0.118E+01 -.393E+01 0.372E+01 -.638E+01
0.793E+02 0.729E+02 -.249E+04 -.787E+02 -.709E+02 0.250E+04 0.615E+00 0.128E+01 0.289E+01 -.134E+01 -.321E+01 -.963E+01
-.129E+02 0.681E+02 -.257E+04 0.141E+02 -.690E+02 0.258E+04 -.433E-01 0.254E+00 0.903E+00 -.116E+01 0.830E+00 -.781E+01
0.206E+02 -.920E+02 -.246E+04 -.180E+02 0.947E+02 0.246E+04 -.490E+00 -.108E+01 0.187E+01 -.198E+01 -.150E+01 -.797E+01
0.106E+02 -.279E+02 -.260E+04 -.120E+02 0.286E+02 0.261E+04 0.993E-01 -.106E+00 0.838E+00 0.131E+01 -.589E+00 -.856E+01
0.548E+02 -.326E+02 -.256E+04 -.577E+02 0.362E+02 0.257E+04 0.418E+00 -.251E+00 0.105E+01 0.243E+01 -.337E+01 -.993E+01
0.762E+01 0.264E+01 -.263E+04 -.805E+01 -.423E+01 0.263E+04 -.175E-02 0.259E-01 0.105E+01 0.437E+00 0.158E+01 -.590E+01
0.123E+02 0.180E+02 -.262E+04 -.140E+02 -.216E+02 0.262E+04 0.981E-01 0.171E+00 0.113E+01 0.162E+01 0.344E+01 -.724E+01
-.182E+01 0.189E+02 -.260E+04 -.405E+01 -.156E+02 0.261E+04 0.201E+00 -.859E-02 0.101E+01 0.573E+01 -.326E+01 -.104E+02
-.277E+02 0.202E+02 -.261E+04 0.242E+02 -.200E+02 0.262E+04 -.299E-01 0.236E-01 0.103E+01 0.350E+01 -.219E+00 -.770E+01
-.779E+02 0.272E+02 -.252E+04 0.779E+02 -.241E+02 0.253E+04 -.279E+00 -.614E-01 0.954E+00 0.268E+00 -.312E+01 -.779E+01
-.121E+02 -.294E+02 -.262E+04 0.139E+02 0.241E+02 0.263E+04 0.105E-01 0.588E-01 0.108E+01 -.175E+01 0.527E+01 -.327E+01
-.480E+02 -.849E+02 -.250E+04 0.512E+02 0.835E+02 0.250E+04 -.156E+00 0.162E+00 -.120E+00 -.309E+01 0.128E+01 -.526E+01
-.628E+01 -.577E+02 -.260E+04 0.636E+01 0.551E+02 0.261E+04 -.829E-01 -.850E-01 0.112E+01 -.408E-02 0.261E+01 -.463E+01
-.358E+02 -.299E+02 -.260E+04 0.331E+02 0.305E+02 0.261E+04 0.846E-02 0.303E-01 0.892E+00 0.271E+01 -.594E+00 -.584E+01
-.104E+02 0.466E+02 -.276E+03 0.109E+02 -.454E+02 0.276E+03 -.433E-01 0.345E+00 0.528E-01 -.137E+00 -.393E+00 -.694E+00
-.470E+02 -.597E+02 -.232E+03 0.533E+02 0.667E+02 0.222E+03 -.351E+01 -.485E+01 0.788E+01 0.483E-03 0.125E+00 -.588E+00
-.315E+02 0.333E+02 -.308E+03 0.374E+02 -.354E+02 0.310E+03 -.638E+01 0.237E+01 -.236E+01 -.436E+00 -.147E+00 -.499E+00
0.147E+02 -.886E+02 -.325E+03 -.144E+02 0.934E+02 0.326E+03 -.809E+00 -.645E+01 -.202E+01 -.192E+00 -.219E-01 -.273E+00
-.611E+02 -.925E+02 -.162E+04 0.386E+02 0.834E+02 0.163E+04 0.209E+02 0.760E+01 -.688E+01 -.665E+00 -.997E+00 -.426E+01
0.185E+03 0.167E+02 -.182E+04 -.216E+03 -.353E+02 0.181E+04 0.342E+02 0.216E+02 0.129E+02 -.196E+01 -.164E+01 -.315E+01
-.294E+03 0.168E+03 -.163E+04 0.327E+03 -.182E+03 0.162E+04 -.354E+02 0.144E+02 0.765E+01 0.241E+01 -.241E+01 -.354E+01
0.225E+03 -.106E+03 -.171E+04 -.245E+03 0.115E+03 0.171E+04 0.241E+02 -.144E+02 0.129E+01 -.321E+01 0.253E+01 -.554E+00
-.222E+01 0.559E+02 -.178E+04 0.464E+01 -.582E+02 0.180E+04 -.209E+01 0.523E+01 -.197E+02 -.193E+01 0.151E-01 0.356E+00
-----------------------------------------------------------------------------------------------
-.252E+02 -.236E+02 0.312E+03 0.284E-12 -.426E-13 -.211E-10 0.311E+02 0.265E+02 -.542E-01 -.596E+01 -.278E+01 -.312E+03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00921 6.36727 0.04191 0.020716 0.004114 -0.227625
9.62337 8.76745 0.04154 -0.006231 0.004806 -0.333548
8.23767 6.36714 0.04216 -0.015079 -0.029681 -0.170776
6.85177 8.76770 0.04150 -0.050359 0.013927 -0.139737
12.39497 3.96656 0.04199 0.019844 -0.017492 -0.171969
11.00923 1.56636 0.04163 -0.024568 -0.025120 -0.109148
9.62351 3.96672 0.04155 0.009855 -0.011004 -0.145060
2.69384 1.56631 0.04171 -0.037151 0.017789 -0.198345
15.16683 8.76773 0.04207 0.019355 -0.030387 0.015175
13.78084 6.36724 0.04187 0.074826 0.017758 -0.033751
12.39495 8.76749 0.04186 0.050470 0.001719 -0.149149
5.46577 6.36715 0.04195 -0.078317 0.041913 -0.012225
8.23768 1.56618 0.04169 0.011200 -0.039858 -0.118368
6.85184 3.96669 0.04213 -0.013489 -0.000502 -0.159554
5.46588 1.56627 0.04206 0.045608 0.035307 -0.158898
4.07989 3.96668 0.04187 -0.014342 0.043785 -0.123323
12.39508 7.16674 2.31438 0.099692 -0.054742 0.216085
11.00930 4.76661 2.31413 0.032689 -0.015069 0.198472
9.62340 7.16709 2.31506 -0.006290 -0.048146 0.213610
13.78219 4.76679 2.31576 0.043919 0.029177 0.253523
11.00898 9.56730 2.31450 0.011233 0.006076 0.173481
4.08028 2.36707 2.31540 -0.017457 0.085213 0.267152
8.23785 9.56737 2.31373 -0.035170 0.027905 0.192510
12.39636 2.36717 2.31556 0.026087 0.035539 0.310821
8.23684 4.76695 2.31496 -0.025335 -0.036379 0.225294
6.85129 7.16652 2.31514 -0.076849 -0.039290 0.181337
5.46512 4.76678 2.31652 -0.046629 0.028776 0.251003
15.16703 7.16558 2.31541 -0.032528 -0.053633 0.148707
9.62326 2.36638 2.31417 0.005248 0.002684 0.209338
13.78099 9.56730 2.31445 0.032952 -0.060649 0.186632
6.85062 2.36683 2.31522 0.017981 0.034302 0.280047
16.55264 9.56628 2.31500 -0.003307 -0.058166 0.194626
5.46450 3.16284 4.58121 0.018359 -0.019045 -0.065360
4.08291 5.55927 4.58371 -0.049072 0.013452 -0.291338
2.69978 3.16302 4.57926 0.084889 0.037469 0.000810
12.39333 5.55837 4.56654 -0.004721 -0.023176 -0.122549
6.85457 0.76146 4.56676 0.044603 0.043461 -0.010303
11.00896 7.95979 4.56822 0.019329 -0.005140 -0.023013
4.07880 0.75835 4.56696 0.015192 0.016443 0.035818
13.78109 7.96215 4.56521 0.006687 0.009128 -0.166493
9.62230 5.55731 4.56963 -0.008017 -0.063075 0.007837
8.23929 3.16044 4.56565 0.011572 -0.016394 -0.153919
6.85023 5.56210 4.57988 0.056458 -0.095507 -0.072847
11.00927 3.15787 4.56728 -0.024781 0.009714 -0.044513
8.23626 7.96104 4.56767 0.008387 0.031255 -0.012061
1.30531 0.76071 4.56439 -0.008045 0.027464 -0.024622
5.46456 7.95823 4.57361 -0.010767 -0.041064 -0.057629
9.62422 0.76197 4.56844 -0.050466 0.060862 -0.039016
6.87216 3.94062 6.86879 0.033969 -0.108380 0.159011
5.46748 1.53601 6.86583 -0.062771 0.055090 -0.057100
4.06942 3.94079 6.88898 -0.061133 0.058238 -0.217584
8.23952 1.54844 6.88091 0.020380 0.132217 0.357510
5.46826 6.37001 6.87560 0.122432 0.090616 -0.219196
15.16019 8.76302 6.86733 0.036203 -0.031849 0.105498
13.76072 6.36271 6.85897 -0.024203 0.028382 -0.088536
12.39175 8.75306 6.87108 0.002097 0.018588 0.016122
2.68847 1.54006 6.86678 0.014241 0.034021 -0.048417
12.38327 3.95118 6.86896 0.060086 -0.026546 -0.012770
11.00957 1.55104 6.87395 0.018151 -0.018832 0.007024
9.62940 3.95013 6.88341 -0.086583 -0.067720 0.231748
9.62353 8.74905 6.87210 -0.012519 0.015594 0.020084
8.25241 6.35674 6.87927 -0.075747 0.035786 0.007602
6.85755 8.75829 6.86928 -0.009367 -0.008785 -0.024077
11.00712 6.35285 6.87466 -0.010177 -0.009942 0.051771
8.15159 3.30890 9.30459 0.385275 1.138396 -0.631066
7.95846 5.39034 9.05620 2.831103 2.313907 -3.045038
5.55621 4.72830 9.43571 -0.878212 0.125312 -0.182742
4.78612 6.03142 9.40493 -0.693773 -1.633548 -0.605558
7.59774 4.93994 9.76335 -2.220651 -2.540704 -0.361102
4.65224 5.05475 9.11104 1.309809 1.450400 1.038946
8.94491 3.69183 10.95405 -0.253423 -1.840643 0.419703
6.16932 5.07938 11.24536 1.017038 -2.087662 2.563516
7.63768 4.33489 11.36332 -1.610405 2.981546 0.287515
-----------------------------------------------------------------------------------
total drift: -0.038614 0.067037 0.088830
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -439.6287919525 eV
energy without entropy= -439.6168638726 energy(sigma->0) = -439.62481593
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.379 0.218 7.271 7.868
2 0.382 0.219 7.344 7.946
3 0.377 0.217 7.235 7.829
4 0.377 0.215 7.193 7.785
5 0.378 0.218 7.243 7.839
6 0.376 0.215 7.159 7.750
7 0.378 0.217 7.224 7.819
8 0.379 0.218 7.263 7.859
9 0.375 0.215 7.104 7.693
10 0.376 0.215 7.138 7.729
11 0.376 0.216 7.201 7.793
12 0.375 0.214 7.114 7.703
13 0.377 0.216 7.188 7.782
14 0.379 0.218 7.257 7.855
15 0.377 0.216 7.226 7.819
16 0.376 0.216 7.185 7.777
17 0.367 0.276 7.179 7.821
18 0.366 0.275 7.198 7.839
19 0.367 0.275 7.264 7.906
20 0.363 0.272 7.031 7.665
21 0.369 0.277 7.309 7.955
22 0.368 0.276 7.246 7.890
23 0.368 0.277 7.274 7.919
24 0.363 0.272 7.062 7.697
25 0.363 0.272 7.094 7.729
26 0.368 0.277 7.272 7.916
27 0.366 0.274 7.181 7.821
28 0.360 0.269 6.854 7.483
29 0.367 0.276 7.185 7.828
30 0.366 0.275 7.113 7.754
31 0.364 0.272 7.070 7.706
32 0.365 0.274 7.111 7.751
33 0.364 0.271 7.142 7.777
34 0.367 0.273 7.242 7.882
35 0.363 0.271 7.061 7.695
36 0.363 0.271 7.131 7.765
37 0.367 0.274 7.272 7.913
38 0.365 0.272 7.255 7.892
39 0.364 0.272 7.186 7.821
40 0.364 0.272 7.134 7.770
41 0.367 0.274 7.324 7.965
42 0.364 0.270 7.122 7.756
43 0.364 0.271 7.208 7.843
44 0.365 0.272 7.199 7.836
45 0.366 0.272 7.267 7.904
46 0.367 0.274 7.232 7.873
47 0.366 0.274 7.211 7.852
48 0.365 0.272 7.210 7.847
49 0.371 0.217 7.258 7.846
50 0.374 0.213 7.188 7.775
51 0.355 0.210 7.137 7.701
52 0.374 0.218 7.256 7.848
53 0.365 0.214 7.258 7.838
54 0.378 0.216 7.271 7.865
55 0.377 0.214 7.283 7.873
56 0.378 0.216 7.245 7.838
57 0.376 0.213 7.181 7.770
58 0.377 0.214 7.239 7.830
59 0.376 0.215 7.237 7.828
60 0.375 0.219 7.256 7.849
61 0.377 0.216 7.230 7.823
62 0.382 0.221 7.242 7.845
63 0.375 0.213 7.172 7.760
64 0.379 0.217 7.282 7.878
65 0.576 0.087 0.029 0.693
66 1.226 0.803 0.419 2.448
67 1.117 0.630 0.334 2.081
68 1.106 0.555 0.311 1.971
69 0.150 0.656 0.000 0.805
70 0.149 0.631 0.000 0.780
71 0.157 0.636 0.000 0.793
72 0.157 0.607 0.000 0.764
73 0.537 0.662 0.102 1.301
--------------------------------------------------
tot 28.89 20.92 461.91 511.73
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.169 0.170
2 0.001 0.000 0.136 0.137
3 0.001 0.001 0.183 0.185
4 0.002 0.001 0.204 0.207
5 0.001 0.001 0.195 0.197
6 0.001 0.001 0.232 0.235
7 0.002 0.001 0.205 0.208
8 0.001 0.001 0.180 0.181
9 0.002 0.001 0.262 0.265
10 0.002 0.001 0.245 0.248
11 0.001 0.001 0.195 0.197
12 0.001 0.001 0.235 0.237
13 0.002 0.001 0.231 0.235
14 0.001 0.001 0.184 0.185
15 0.001 0.001 0.186 0.188
16 0.001 0.001 0.199 0.200
17 0.001 -0.001 0.395 0.395
18 0.000 -0.001 0.381 0.380
19 0.000 -0.000 0.322 0.321
20 0.001 -0.001 0.445 0.445
21 0.000 -0.001 0.325 0.324
22 0.000 -0.002 0.356 0.355
23 -0.000 -0.001 0.327 0.326
24 0.001 -0.001 0.422 0.423
25 0.001 -0.001 0.433 0.433
26 -0.000 -0.001 0.324 0.323
27 0.000 -0.001 0.384 0.383
28 0.002 -0.001 0.545 0.547
29 0.000 -0.001 0.406 0.405
30 0.001 -0.001 0.443 0.443
31 0.001 -0.001 0.445 0.445
32 0.001 -0.001 0.418 0.418
33 0.000 -0.001 0.389 0.389
34 -0.000 -0.002 0.338 0.336
35 0.000 -0.001 0.402 0.401
36 0.000 -0.001 0.388 0.388
37 0.000 -0.001 0.337 0.335
38 0.000 -0.001 0.316 0.315
39 0.001 -0.001 0.383 0.383
40 0.000 -0.001 0.398 0.398
41 -0.001 -0.001 0.287 0.285
42 0.002 -0.001 0.444 0.444
43 -0.000 -0.001 0.336 0.335
44 0.000 -0.001 0.368 0.367
45 0.000 -0.001 0.317 0.316
46 0.000 -0.001 0.361 0.360
47 -0.000 -0.001 0.343 0.342
48 0.000 -0.001 0.356 0.355
49 -0.001 -0.001 0.127 0.124
50 0.001 0.000 0.186 0.187
51 0.001 -0.000 0.238 0.239
52 -0.001 -0.000 0.129 0.128
53 0.000 -0.000 0.172 0.173
54 -0.000 -0.000 0.147 0.147
55 0.001 0.000 0.161 0.162
56 0.000 0.001 0.154 0.155
57 0.001 0.001 0.201 0.203
58 0.000 0.000 0.172 0.173
59 0.000 -0.000 0.154 0.154
60 -0.001 -0.000 0.135 0.134
61 0.001 0.001 0.153 0.155
62 -0.000 -0.001 0.123 0.122
63 0.001 0.001 0.175 0.177
64 0.000 0.001 0.139 0.140
65 0.052 0.002 -0.000 0.054
66 -0.006 0.005 0.003 0.002
67 -0.002 -0.003 0.000 -0.004
68 0.003 0.001 0.001 0.005
69 -0.000 0.006 0.000 0.006
70 0.000 0.002 -0.000 0.002
71 -0.001 -0.017 -0.000 -0.018
72 0.002 0.061 -0.000 0.062
73 0.001 -0.044 -0.003 -0.046
--------------------------------------------------
tot 0.09 -0.00 17.94 18.03
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 23976.756
User time (sec): 19185.717
System time (sec): 4791.038
Elapsed time (sec): 24009.284
Maximum memory used (kb): 215472.
Average memory used (kb): N/A
Minor page faults: 362930
Major page faults: 0
Voluntary context switches: 7552