./iterations/neb1_max2_image02_iter18_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.28 08:22:50
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- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 24 2.77 17 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 18 2.77 28 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 38 2.77 23 2.77 30 2.77 17 2.77 39 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 23 2.77 24 2.77 20 2.77
21 2.77 15 2.80 8 2.81 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 29 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 27 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.995 0.080- 47 2.76 46 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.329 0.158- 22 2.76 31 2.76 49 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 47 2.78 40 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.77 44 2.77 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77
31 2.77 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 41 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 22 2.77 21 2.77 37 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 25 2.76 19 2.76 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 25 2.77 41 2.77 33 2.78
43 2.78 49 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.79 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 46 2.76 24 2.76 29 2.76 35 2.77 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77
43 2.79 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 44 2.77 32 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.72 33 2.76 52 2.77 50 2.78 42 2.78 53 2.78 60 2.79 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.82
51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 49 2.78 34 2.79 55 2.79 43 2.79 51 2.79
62 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.78 55 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.80 62 2.80
41 2.80
61 0.411 0.913 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.235- 66 2.17 61 2.75 64 2.76 63 2.76 45 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.534 0.411 0.322- 69 0.92 66 1.57
66 0.453 0.561 0.301- 69 0.95 65 1.57 62 2.17 49 2.72
67 0.249 0.505 0.328- 70 0.98 68 1.55
68 0.104 0.639 0.327- 70 0.97 67 1.55
69 0.449 0.494 0.320- 65 0.92 66 0.95
70 0.151 0.541 0.320- 68 0.97 67 0.98
71 0.603 0.365 0.378-
72 0.330 0.499 0.394-
73 0.478 0.427 0.408-
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)
0.660860790 0.663084220 0.000660240
0.411086110 0.913044660 0.000509440
0.411034940 0.663128060 0.000617510
0.160825920 0.913132940 0.000818150
0.910882350 0.412929430 0.000702720
0.911205430 0.162740530 0.001014950
0.661124850 0.412905050 0.000732350
0.161097770 0.163085870 0.000773810
0.910874750 0.913044910 0.000968370
0.910604590 0.663195120 0.000540550
0.660870400 0.912942620 0.000735850
0.160827770 0.663108820 0.000494150
0.661101560 0.162682730 0.000885190
0.411201860 0.412791070 0.000632470
0.411087240 0.162836800 0.000921370
0.161027540 0.412828110 0.000608930
0.744473530 0.745895900 0.079771770
0.744866190 0.495610880 0.079697410
0.494582340 0.746215350 0.079607880
0.994545140 0.495860090 0.079460060
0.494704250 0.995795670 0.079942950
0.244985070 0.246203820 0.079997380
0.244675210 0.996426060 0.079619220
0.995166960 0.245764630 0.079940340
0.494748240 0.495800030 0.079454450
0.244385580 0.745973060 0.079485160
0.244646360 0.495711300 0.079371280
0.994552700 0.745724650 0.079640090
0.744968290 0.245449610 0.079840170
0.744449660 0.995822100 0.080034640
0.494651160 0.245822390 0.079910940
0.994857040 0.995472500 0.080226630
0.328488210 0.328705010 0.157581880
0.077871940 0.578546980 0.156719110
0.078241960 0.328589850 0.157601800
0.828031900 0.578283670 0.157276560
0.578081640 0.078856440 0.157875700
0.578007130 0.828938430 0.157657310
0.327936590 0.079239300 0.157754430
0.827788100 0.829423270 0.157483290
0.578868480 0.578596160 0.156992100
0.579179350 0.328324920 0.157181940
0.328327110 0.578951390 0.156568130
0.829253770 0.327653670 0.157466920
0.327110710 0.830782700 0.156859780
0.078082070 0.078971440 0.157849130
0.078118600 0.828838840 0.157672330
0.828423490 0.078595440 0.157936140
0.412014360 0.411085490 0.235336780
0.411665650 0.160909120 0.237089790
0.159850310 0.411522600 0.235877480
0.661906070 0.161414940 0.236985640
0.161187220 0.662543590 0.235137020
0.911058720 0.912021650 0.237165710
0.909551280 0.662734560 0.235552710
0.661222640 0.912057260 0.237051360
0.161282680 0.161306850 0.237082850
0.911012100 0.411669810 0.236759270
0.911597620 0.161481990 0.237227190
0.663217930 0.411434560 0.235954350
0.411348040 0.912538150 0.236840550
0.411876480 0.664645960 0.234504120
0.161492280 0.912468610 0.236922710
0.661537780 0.662191640 0.236752230
0.533510910 0.411204670 0.321952600
0.453127150 0.561478640 0.300905490
0.248685710 0.505271900 0.328128690
0.104392910 0.639326230 0.327267080
0.449441490 0.493565770 0.319950410
0.151229390 0.540565880 0.319579890
0.602788520 0.364675830 0.377909310
0.329891610 0.498868490 0.394105360
0.478492640 0.427008710 0.407649860
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)
0.66086079 0.66308422 0.00066024
0.41108611 0.91304466 0.00050944
0.41103494 0.66312806 0.00061751
0.16082592 0.91313294 0.00081815
0.91088235 0.41292943 0.00070272
0.91120543 0.16274053 0.00101495
0.66112485 0.41290505 0.00073235
0.16109777 0.16308587 0.00077381
0.91087475 0.91304491 0.00096837
0.91060459 0.66319512 0.00054055
0.66087040 0.91294262 0.00073585
0.16082777 0.66310882 0.00049415
0.66110156 0.16268273 0.00088519
0.41120186 0.41279107 0.00063247
0.41108724 0.16283680 0.00092137
0.16102754 0.41282811 0.00060893
0.74447353 0.74589590 0.07977177
0.74486619 0.49561088 0.07969741
0.49458234 0.74621535 0.07960788
0.99454514 0.49586009 0.07946006
0.49470425 0.99579567 0.07994295
0.24498507 0.24620382 0.07999738
0.24467521 0.99642606 0.07961922
0.99516696 0.24576463 0.07994034
0.49474824 0.49580003 0.07945445
0.24438558 0.74597306 0.07948516
0.24464636 0.49571130 0.07937128
0.99455270 0.74572465 0.07964009
0.74496829 0.24544961 0.07984017
0.74444966 0.99582210 0.08003464
0.49465116 0.24582239 0.07991094
0.99485704 0.99547250 0.08022663
0.32848821 0.32870501 0.15758188
0.07787194 0.57854698 0.15671911
0.07824196 0.32858985 0.15760180
0.82803190 0.57828367 0.15727656
0.57808164 0.07885644 0.15787570
0.57800713 0.82893843 0.15765731
0.32793659 0.07923930 0.15775443
0.82778810 0.82942327 0.15748329
0.57886848 0.57859616 0.15699210
0.57917935 0.32832492 0.15718194
0.32832711 0.57895139 0.15656813
0.82925377 0.32765367 0.15746692
0.32711071 0.83078270 0.15685978
0.07808207 0.07897144 0.15784913
0.07811860 0.82883884 0.15767233
0.82842349 0.07859544 0.15793614
0.41201436 0.41108549 0.23533678
0.41166565 0.16090912 0.23708979
0.15985031 0.41152260 0.23587748
0.66190607 0.16141494 0.23698564
0.16118722 0.66254359 0.23513702
0.91105872 0.91202165 0.23716571
0.90955128 0.66273456 0.23555271
0.66122264 0.91205726 0.23705136
0.16128268 0.16130685 0.23708285
0.91101210 0.41166981 0.23675927
0.91159762 0.16148199 0.23722719
0.66321793 0.41143456 0.23595435
0.41134804 0.91253815 0.23684055
0.41187648 0.66464596 0.23450412
0.16149228 0.91246861 0.23692271
0.66153778 0.66219164 0.23675223
0.53351091 0.41120467 0.32195260
0.45312715 0.56147864 0.30090549
0.24868571 0.50527190 0.32812869
0.10439291 0.63932623 0.32726708
0.44944149 0.49356577 0.31995041
0.15122939 0.54056588 0.31957989
0.60278852 0.36467583 0.37790931
0.32989161 0.49886849 0.39410536
0.47849264 0.42700871 0.40764986
position of ions in cartesian coordinates (Angst):
11.00267061 6.36662730 0.01918156
9.61908695 8.76663157 0.01480046
8.23311964 6.36704823 0.01794015
6.84496685 8.76747920 0.02376923
12.38791403 3.96475697 0.02041571
11.00458652 1.56255913 0.02948675
9.61874268 3.96452288 0.02127653
2.69013296 1.56587492 0.02248105
15.16019455 8.76663397 0.02813348
13.77216968 6.36769211 0.01570428
12.38785451 8.76565183 0.02137822
5.45899134 6.36686350 0.01435625
8.23138974 1.56200416 0.02571690
6.84723987 3.96342850 0.01837478
5.46036028 1.56348347 0.02676802
4.07378776 3.96378414 0.01769089
12.38873896 7.16174666 2.31756231
11.00565004 4.75862592 2.31540198
9.61999141 7.16481388 2.31280091
13.77519685 4.76101872 2.30850639
11.00487885 9.56116841 2.32253551
4.08094313 2.36393495 2.32411683
8.23632665 9.56722112 2.31313037
12.39569941 2.35971805 2.32245968
8.23366611 4.76044205 2.30834340
6.84474206 7.16248752 2.30923560
5.46031994 4.75959011 2.30592711
15.16039217 7.16010240 2.31373669
9.62002571 2.35669337 2.31954950
13.77392752 9.56142218 2.32519932
6.84685144 2.36027264 2.32160554
16.54823089 9.55806548 2.33077709
5.46407517 3.15607313 4.57813367
4.07050416 5.55493991 4.55306812
2.68898187 3.15496742 4.57871240
12.38599229 5.55241173 4.56926339
6.84626948 0.75714298 4.58666985
11.00348483 7.95908254 4.58032510
4.07505892 0.76081903 4.58314667
13.77546893 7.96373775 4.57526940
9.62527487 5.55541211 4.56099914
8.24135554 3.15242368 4.56651445
6.84951718 5.55882287 4.54868179
11.01018436 3.14597865 4.57479381
8.23204516 7.97679037 4.55715493
1.30346220 0.75824716 4.58589793
5.46071907 7.95812633 4.58076146
9.62033747 0.75463698 4.58842578
6.84679318 3.94705231 6.83710105
5.45608706 1.54497478 6.88803022
4.05349890 3.95124924 6.85280969
8.23328133 1.54983143 6.88500441
5.45984320 6.36143642 6.83129754
15.15656182 8.75680911 6.89023588
13.75793865 6.36327003 6.84337434
12.38685181 8.75715102 6.88691373
2.68232113 1.54879360 6.88782859
12.38236992 3.95266268 6.87842781
11.00195804 1.55047521 6.89202202
9.63379686 3.95040392 6.85504295
9.61918312 8.76176830 6.88078919
8.25086411 6.38162240 6.81291027
6.84867203 8.76110061 6.88317614
11.00522835 6.35805716 6.87822329
8.19447384 3.94819662 9.35349952
8.13630333 5.39105762 8.74203021
5.55810250 4.85138656 9.53292983
4.70146616 6.13851409 9.50789798
7.71896924 4.73898973 9.29533107
4.67326450 5.19026300 9.28456657
8.70461745 3.50144827 10.97917690
6.42292714 4.78990399 11.44971122
7.67210072 4.09993969 11.84321161
--------------------------------------------------------------------------------------------------------
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 4618 (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) : 0.4226457E+04 (-0.2538590E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14424.904894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004059 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635193
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403554.69494436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73059303
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00076117
eigenvalues EBANDS = 2467.58546699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.45701714 eV
energy without entropy = 4226.45777830 energy(sigma->0) = 4226.45727086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4329661E+04 (-0.3924103E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14424.904894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004059 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635193
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403554.69494436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73059303
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00238915
eigenvalues EBANDS = -1862.07429053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.20436837 eV
energy without entropy = -103.20197922 energy(sigma->0) = -103.20357199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3235988E+03 (-0.3020970E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14424.904894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004059 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635193
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403554.69494436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73059303
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00936904
eigenvalues EBANDS = -2185.68483973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.80315938 eV
energy without entropy = -426.81252842 energy(sigma->0) = -426.80628239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.8475445E+01 (-0.8375091E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14424.904894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004059 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635193
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403554.69494436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73059303
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01058778
eigenvalues EBANDS = -2194.16150349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.27860440 eV
energy without entropy = -435.28919218 energy(sigma->0) = -435.28213366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2951251E+00 (-0.2943781E+00)
number of electron 674.0000009 magnetization 69.8685286
augmentation part 188.3437058 magnetization 53.6583991
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14424.904894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98799E+01 rms(broyden)= 0.98795E+01
rms(prec ) = 0.99575E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635193
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403554.69494436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73059303
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01060144
eigenvalues EBANDS = -2194.45664229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.57372953 eV
energy without entropy = -435.58433098 energy(sigma->0) = -435.57726335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9722
total energy-change (2. order) : 0.4619701E+02 (-0.1125664E+02)
number of electron 674.0000009 magnetization 67.2879585
augmentation part 199.4776210 magnetization 50.6902127
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.862797 electrons x Angstroem
Tr[quadrupol] -14411.973550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021778 eV
added-field ion interaction 9.833139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73329E+01 rms(broyden)= 0.73322E+01
rms(prec ) = 0.79244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8781
0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.46365312
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402719.07841203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40595781
PAW double counting = 52014.43348461 -50306.41675022
entropy T*S EENTRO = 0.00641718
eigenvalues EBANDS = -2908.51945334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.37671585 eV
energy without entropy = -389.38313303 energy(sigma->0) = -389.37885491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) :-0.4330873E+03 (-0.4586155E+02)
number of electron 674.0000008 magnetization 65.8255774
augmentation part 181.5502740 magnetization 46.5349064
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.713359 electrons x Angstroem
Tr[quadrupol] -14432.306876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.318525 eV
added-field ion interaction -76.510927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15192E+02 rms(broyden)= 0.15192E+02
rms(prec ) = 0.20524E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5804
1.0251 0.1357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.82284054
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403514.72230524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.31117853
PAW double counting = 55651.21208957 -53974.01147062
entropy T*S EENTRO = 0.00893006
eigenvalues EBANDS = -2420.41367251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -822.46402266 eV
energy without entropy = -822.47295272 energy(sigma->0) = -822.46699935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9951
total energy-change (2. order) : 0.3298831E+03 (-0.1061572E+02)
number of electron 674.0000009 magnetization 62.9077308
augmentation part 195.1970938 magnetization 50.5343162
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.402685 electrons x Angstroem
Tr[quadrupol] -14429.014855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057561 eV
added-field ion interaction 32.726543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91050E+01 rms(broyden)= 0.91047E+01
rms(prec ) = 0.10208E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6078
1.3518 0.3081 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.32127426
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403342.46833746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.33893476
PAW double counting = 57513.18509069 -55859.82173118
entropy T*S EENTRO = 0.00904949
eigenvalues EBANDS = -2349.47362207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.58095450 eV
energy without entropy = -492.59000399 energy(sigma->0) = -492.58397100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.6020393E+02 (-0.6756983E+01)
number of electron 674.0000009 magnetization 59.9596608
augmentation part 199.4344039 magnetization 50.0225199
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.997807 electrons x Angstroem
Tr[quadrupol] -14408.453437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029127 eV
added-field ion interaction -29.234379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63533E+01 rms(broyden)= 0.63530E+01
rms(prec ) = 0.87655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
1.7041 0.6884 0.3514 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.38878632
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402688.84053438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.08786834
PAW double counting = 60321.10803385 -58698.71941174
entropy T*S EENTRO = -0.00223269
eigenvalues EBANDS = -2853.72792407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.37702736 eV
energy without entropy = -432.37479466 energy(sigma->0) = -432.37628313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) : 0.6018004E+02 (-0.3781278E+01)
number of electron 674.0000009 magnetization 57.5971420
augmentation part 200.0365682 magnetization 41.6847886
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.836201 electrons x Angstroem
Tr[quadrupol] -14435.004981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.098639 eV
added-field ion interaction -64.755296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28318E+01 rms(broyden)= 0.28317E+01
rms(prec ) = 0.38395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7294
1.8346 0.6789 0.6789 0.3329 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.79835758
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403338.60412293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.78501900
PAW double counting = 60971.35590072 -59343.69101767
entropy T*S EENTRO = 0.01265905
eigenvalues EBANDS = -2118.18217298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.19699021 eV
energy without entropy = -372.20964926 energy(sigma->0) = -372.20120989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10415
total energy-change (2. order) :-0.1324482E+02 (-0.1676101E+01)
number of electron 674.0000009 magnetization 56.0906858
augmentation part 200.9180462 magnetization 40.6446729
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.128450 electrons x Angstroem
Tr[quadrupol] -14437.792676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction 4.529904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41555E+01 rms(broyden)= 0.41547E+01
rms(prec ) = 0.55861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7365
2.2057 0.7553 0.5177 0.5177 0.3007 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.18171351
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403318.53263787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08119482
PAW double counting = 61641.20089592 -60018.59455593
entropy T*S EENTRO = -0.01723516
eigenvalues EBANDS = -2213.08957122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.44180891 eV
energy without entropy = -385.42457376 energy(sigma->0) = -385.43606386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9926
total energy-change (2. order) : 0.1331428E+02 (-0.4568461E+00)
number of electron 674.0000010 magnetization 55.0155954
augmentation part 201.0126153 magnetization 40.1444512
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.148049 electrons x Angstroem
Tr[quadrupol] -14432.678148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000641 eV
added-field ion interaction 4.779370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22056E+01 rms(broyden)= 0.22055E+01
rms(prec ) = 0.26592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
2.1054 0.5499 0.5499 0.5735 0.5735 0.1220 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.43102157
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403233.24302001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91267127
PAW double counting = 62236.21900021 -60620.62413396
entropy T*S EENTRO = -0.01047244
eigenvalues EBANDS = -2278.14098634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.12753268 eV
energy without entropy = -372.11706024 energy(sigma->0) = -372.12404186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10118
total energy-change (2. order) : 0.1528866E+01 (-0.1458694E+00)
number of electron 674.0000009 magnetization 54.2151566
augmentation part 201.1048243 magnetization 38.9588643
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.275974 electrons x Angstroem
Tr[quadrupol] -14429.144861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002228 eV
added-field ion interaction 7.262247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15616E+01 rms(broyden)= 0.15616E+01
rms(prec ) = 0.18039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6394
2.0903 0.6199 0.6199 0.5049 0.5049 0.1220 0.2919 0.3613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.91231122
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403157.36203466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90147491
PAW double counting = 62063.58886470 -60445.91786984
entropy T*S EENTRO = -0.01374470
eigenvalues EBANDS = -2357.03605580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.59866716 eV
energy without entropy = -370.58492245 energy(sigma->0) = -370.59408559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) :-0.2230116E+01 (-0.9006106E-01)
number of electron 674.0000009 magnetization 51.3988695
augmentation part 201.0424529 magnetization 35.4525071
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.308040 electrons x Angstroem
Tr[quadrupol] -14427.590555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002776 eV
added-field ion interaction 9.944215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12573E+01 rms(broyden)= 0.12573E+01
rms(prec ) = 0.13882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
2.1412 0.9030 0.9030 0.6170 0.4732 0.4732 0.2963 0.1220 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.59373155
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403125.45742134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.46948647
PAW double counting = 62024.26676081 -60405.78693541
entropy T*S EENTRO = -0.00924289
eigenvalues EBANDS = -2392.23354909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.82878288 eV
energy without entropy = -372.81953999 energy(sigma->0) = -372.82570192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11640
total energy-change (2. order) :-0.8773752E+01 (-0.2453014E+00)
number of electron 674.0000009 magnetization 48.8737465
augmentation part 201.0179435 magnetization 33.3839720
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.253607 electrons x Angstroem
Tr[quadrupol] -14423.665197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001882 eV
added-field ion interaction 14.997020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14088E+01 rms(broyden)= 0.14087E+01
rms(prec ) = 0.16937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7212
2.1958 1.0681 1.0681 0.7465 0.5524 0.5524 0.4313 0.1220 0.2819 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.64743100
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403057.15016836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38914691
PAW double counting = 62178.89261724 -60561.12646460
entropy T*S EENTRO = -0.01152645
eigenvalues EBANDS = -2467.57195740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.60253465 eV
energy without entropy = -381.59100820 energy(sigma->0) = -381.59869250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11308
total energy-change (2. order) :-0.6095733E+01 (-0.2049156E+00)
number of electron 674.0000009 magnetization 47.2452949
augmentation part 200.5720267 magnetization 32.1054527
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.118884 electrons x Angstroem
Tr[quadrupol] -14424.520008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction 8.449018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14693E+01 rms(broyden)= 0.14693E+01
rms(prec ) = 0.18672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7099
2.1503 1.0787 1.0787 0.9793 0.5892 0.5892 0.1220 0.4020 0.3155 0.3155
0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.10089714
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403109.30771212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.84787376
PAW double counting = 62204.12808894 -60584.80525457
entropy T*S EENTRO = -0.00784883
eigenvalues EBANDS = -2412.98269888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.69826754 eV
energy without entropy = -387.69041871 energy(sigma->0) = -387.69565127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10675
total energy-change (2. order) :-0.9706260E+00 (-0.1084019E+00)
number of electron 674.0000009 magnetization 44.7364655
augmentation part 200.2721554 magnetization 29.5500987
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.077630 electrons x Angstroem
Tr[quadrupol] -14426.218902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction 2.737689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95224E+00 rms(broyden)= 0.95222E+00
rms(prec ) = 0.11948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7353
1.9295 1.9295 0.9137 0.9137 0.6603 0.6603 0.4889 0.4889 0.1220 0.2924
0.2381 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.38980494
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403168.23932823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.97931039
PAW double counting = 62124.54553454 -60503.44196339
entropy T*S EENTRO = -0.00722419
eigenvalues EBANDS = -2350.22341461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.66889353 eV
energy without entropy = -388.66166935 energy(sigma->0) = -388.66648547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11255
total energy-change (2. order) :-0.4031298E+01 (-0.1271807E+00)
number of electron 674.0000009 magnetization 42.9307716
augmentation part 200.2145828 magnetization 28.7842215
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.009827 electrons x Angstroem
Tr[quadrupol] -14426.961849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.463826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78761E+00 rms(broyden)= 0.78759E+00
rms(prec ) = 0.93963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
2.1066 2.1066 1.0190 0.7101 0.7101 0.7537 0.4915 0.4915 0.1220 0.3165
0.2764 0.2338 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11611618
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403184.00502955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.98186160
PAW double counting = 62035.76201702 -60414.03907811
entropy T*S EENTRO = -0.00445444
eigenvalues EBANDS = -2333.84001094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.70019123 eV
energy without entropy = -392.69573679 energy(sigma->0) = -392.69870642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10491
total energy-change (2. order) :-0.2284353E+01 (-0.4890409E-01)
number of electron 674.0000009 magnetization 41.4925718
augmentation part 200.3315642 magnetization 28.0801687
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.051528 electrons x Angstroem
Tr[quadrupol] -14426.410363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 2.585867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72282E+00 rms(broyden)= 0.72281E+00
rms(prec ) = 0.86038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7202
2.1470 2.1470 0.7727 0.7727 0.8756 0.8756 0.5060 0.5060 0.1220 0.3164
0.3164 0.3044 0.2345 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.23808140
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403164.90877059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.12668394
PAW double counting = 61992.20523149 -60370.68957137
entropy T*S EENTRO = -0.01096417
eigenvalues EBANDS = -2355.27362170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.98454398 eV
energy without entropy = -394.97357981 energy(sigma->0) = -394.98088926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10451
total energy-change (2. order) :-0.1627676E+01 (-0.2585947E-01)
number of electron 674.0000009 magnetization 39.3038216
augmentation part 200.4040803 magnetization 26.4875481
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.092667 electrons x Angstroem
Tr[quadrupol] -14426.037585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction 4.650404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72996E+00 rms(broyden)= 0.72995E+00
rms(prec ) = 0.86487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7329
2.2223 2.2223 0.9238 0.9238 0.8345 0.8345 0.5433 0.5433 0.4225 0.4225
0.1220 0.2968 0.2722 0.1861 0.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.30244500
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403152.24153304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.84818836
PAW double counting = 61952.10850986 -60330.56565606
entropy T*S EENTRO = -0.01394707
eigenvalues EBANDS = -2370.37861356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.61221949 eV
energy without entropy = -396.59827242 energy(sigma->0) = -396.60757047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11375
total energy-change (2. order) :-0.1802636E+01 (-0.4695547E-01)
number of electron 674.0000009 magnetization 34.9715116
augmentation part 200.4465220 magnetization 23.0324341
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.131786 electrons x Angstroem
Tr[quadrupol] -14425.845138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction 6.220378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71999E+00 rms(broyden)= 0.71999E+00
rms(prec ) = 0.83669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8141
2.7651 2.4356 1.3134 1.3134 0.7188 0.7188 0.7376 0.5356 0.5356 0.5873
0.1220 0.3279 0.2887 0.2357 0.1859 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.87216196
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403145.54028794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.61091005
PAW double counting = 61885.70371190 -60263.82915956
entropy T*S EENTRO = -0.01525824
eigenvalues EBANDS = -2379.54532018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.41485500 eV
energy without entropy = -398.39959676 energy(sigma->0) = -398.40976892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12741
total energy-change (2. order) :-0.3378779E+01 (-0.1378693E+00)
number of electron 674.0000009 magnetization 31.2244765
augmentation part 200.3852863 magnetization 20.8394178
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.096539 electrons x Angstroem
Tr[quadrupol] -14426.455388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction 4.268668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66585E+00 rms(broyden)= 0.66584E+00
rms(prec ) = 0.74965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8823
3.9878 2.3187 1.4911 1.4911 0.7530 0.7530 0.7896 0.5304 0.5304 0.5741
0.4333 0.1220 0.2900 0.3107 0.2359 0.1861 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.92068813
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403160.76765117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.29738159
PAW double counting = 61766.52288069 -60143.63600719
entropy T*S EENTRO = -0.01684942
eigenvalues EBANDS = -2364.44246405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.79363440 eV
energy without entropy = -401.77678498 energy(sigma->0) = -401.78801793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12412
total energy-change (2. order) :-0.3073047E+01 (-0.9447660E-01)
number of electron 674.0000009 magnetization 27.4293042
augmentation part 200.2477558 magnetization 18.3596154
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.000208 electrons x Angstroem
Tr[quadrupol] -14427.694015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56272E+00 rms(broyden)= 0.56271E+00
rms(prec ) = 0.61362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9348
5.1716 2.3111 1.5870 1.5870 0.7828 0.7828 0.7486 0.5358 0.5358 0.6478
0.4860 0.1220 0.3226 0.2881 0.2982 0.2332 0.1861 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66151148
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403187.86766529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.99532365
PAW double counting = 61687.97247585 -60064.35745087
entropy T*S EENTRO = -0.01444891
eigenvalues EBANDS = -2334.58481480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.86668188 eV
energy without entropy = -404.85223297 energy(sigma->0) = -404.86186558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12369
total energy-change (2. order) :-0.2966574E+01 (-0.8330260E-01)
number of electron 674.0000009 magnetization 24.9314341
augmentation part 200.1281496 magnetization 17.3931662
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.132923 electrons x Angstroem
Tr[quadrupol] -14429.395256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000517 eV
added-field ion interaction -5.877447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47149E+00 rms(broyden)= 0.47148E+00
rms(prec ) = 0.48392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9469
5.7715 2.3724 1.6374 1.6374 0.8008 0.8008 0.6927 0.6927 0.5415 0.5415
0.4506 0.4506 0.1220 0.3259 0.2898 0.2391 0.2391 0.1861 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.77432913
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403219.52286583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.62147090
PAW double counting = 61615.73792439 -59991.64932078
entropy T*S EENTRO = -0.02198732
eigenvalues EBANDS = -2298.10119310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.83325559 eV
energy without entropy = -407.81126827 energy(sigma->0) = -407.82592649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.2025695E+01 (-0.3167298E-01)
number of electron 674.0000009 magnetization 25.0204424
augmentation part 199.9293246 magnetization 18.2260616
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.249593 electrons x Angstroem
Tr[quadrupol] -14430.638551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001823 eV
added-field ion interaction -11.036224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51026E+00 rms(broyden)= 0.50985E+00
rms(prec ) = 0.52436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
5.7726 2.3430 1.6335 1.6335 0.7994 0.7994 0.7043 0.7043 0.5408 0.5408
0.4522 0.4522 0.1220 0.3238 0.2896 0.2412 0.2375 0.1861 0.1999 0.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.61424649
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403239.67307755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89350719
PAW double counting = 61567.81876488 -59943.53841495
entropy T*S EENTRO = -0.03460637
eigenvalues EBANDS = -2273.26775747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85895075 eV
energy without entropy = -409.82434439 energy(sigma->0) = -409.84741530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10472
total energy-change (2. order) :-0.5594595E-01 (-0.1760676E-02)
number of electron 674.0000009 magnetization 22.1881896
augmentation part 199.8870199 magnetization 15.2339367
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.248239 electrons x Angstroem
Tr[quadrupol] -14430.647813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001803 eV
added-field ion interaction -10.976321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54102E+00 rms(broyden)= 0.54093E+00
rms(prec ) = 0.56044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8850
6.0006 2.3597 1.6658 1.6658 0.8028 0.8028 0.7008 0.7008 0.5430 0.5430
0.3987 0.3987 0.1220 0.3295 0.2905 0.2332 0.2332 0.1861 0.2002 0.2039
0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.67416855
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403240.45703696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.82428443
PAW double counting = 61571.29403977 -59947.03721118
entropy T*S EENTRO = -0.03454796
eigenvalues EBANDS = -2272.50698037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91489670 eV
energy without entropy = -409.88034874 energy(sigma->0) = -409.90338071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12914
total energy-change (2. order) :-0.1143076E+01 (-0.2436635E-01)
number of electron 674.0000009 magnetization 21.8788441
augmentation part 199.2887260 magnetization 16.6643916
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.375607 electrons x Angstroem
Tr[quadrupol] -14432.044796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004127 eV
added-field ion interaction -14.366800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92283E+00 rms(broyden)= 0.92094E+00
rms(prec ) = 0.10494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8584
6.2019 2.3332 1.6421 1.6421 0.8083 0.8083 0.6844 0.6844 0.5466 0.5466
0.4217 0.4217 0.3310 0.1220 0.2924 0.2328 0.2328 0.1861 0.2006 0.1977
0.1977 0.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.28136559
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403261.40339094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.07948820
PAW double counting = 61531.02628366 -59906.60451922
entropy T*S EENTRO = -0.03051876
eigenvalues EBANDS = -2248.73506838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05797284 eV
energy without entropy = -411.02745408 energy(sigma->0) = -411.04779992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.4571587E+00 (-0.6887938E-02)
number of electron 674.0000009 magnetization 21.6428413
augmentation part 199.2491312 magnetization 16.5779674
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.446074 electrons x Angstroem
Tr[quadrupol] -14432.042152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005821 eV
added-field ion interaction -33.033164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95896E+00 rms(broyden)= 0.95888E+00
rms(prec ) = 0.10842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8756
6.3110 2.2920 1.6922 1.6922 0.8016 0.8016 0.5663 0.5663 0.7091 0.7091
0.5402 0.5402 0.4866 0.4866 0.1220 0.3246 0.2941 0.2564 0.2363 0.2026
0.1861 0.1917 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.61330719
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403282.16577753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20910010
PAW double counting = 61523.35315002 -59898.80307625
entropy T*S EENTRO = -0.03253885
eigenvalues EBANDS = -2210.01768319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51513151 eV
energy without entropy = -411.48259266 energy(sigma->0) = -411.50428522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) : 0.5666573E+00 (-0.2457512E-02)
number of electron 674.0000009 magnetization 18.3206706
augmentation part 199.2789424 magnetization 13.3370812
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.375955 electrons x Angstroem
Tr[quadrupol] -14431.289115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004135 eV
added-field ion interaction -34.570956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95021E+00 rms(broyden)= 0.95021E+00
rms(prec ) = 0.10742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
6.7639 2.2322 1.8156 1.8156 0.8473 0.8473 0.7996 0.7996 0.7254 0.7254
0.5374 0.5374 0.5044 0.5044 0.3312 0.2982 0.1220 0.2610 0.2610 0.2315
0.1861 0.1995 0.1664 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.07720112
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403264.08452115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.26856986
PAW double counting = 61532.46459633 -59908.01256510
entropy T*S EENTRO = -0.03126971
eigenvalues EBANDS = -2225.95887256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94847420 eV
energy without entropy = -410.91720449 energy(sigma->0) = -410.93805096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14945
total energy-change (2. order) :-0.2543188E+00 (-0.3707198E-01)
number of electron 674.0000009 magnetization 17.2354768
augmentation part 200.1447315 magnetization 13.6627115
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.175422 electrons x Angstroem
Tr[quadrupol] -14429.788107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000900 eV
added-field ion interaction -17.701134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54209E+00 rms(broyden)= 0.53723E+00
rms(prec ) = 0.55072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8654
6.7614 2.2323 1.8149 1.8149 0.8463 0.8463 0.7996 0.7996 0.7256 0.7256
0.5374 0.5374 0.5047 0.5047 0.3313 0.2983 0.1220 0.2611 0.2611 0.2316
0.1861 0.1995 0.1663 0.0026 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.95025835
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403197.19174315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99593311
PAW double counting = 61530.00460331 -59905.69583140
entropy T*S EENTRO = -0.02213831
eigenvalues EBANDS = -2309.57226196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20279303 eV
energy without entropy = -411.18065472 energy(sigma->0) = -411.19541360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11798
total energy-change (2. order) :-0.7801470E+00 (-0.4239127E-02)
number of electron 674.0000009 magnetization 17.4171352
augmentation part 200.1443886 magnetization 14.3169037
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.177635 electrons x Angstroem
Tr[quadrupol] -14429.928135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000923 eV
added-field ion interaction -12.094434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54277E+00 rms(broyden)= 0.54259E+00
rms(prec ) = 0.55360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
6.7133 2.2283 1.8080 1.8080 0.8096 0.8096 0.7994 0.7994 0.7312 0.7312
0.5367 0.5367 0.5063 0.5063 0.2493 0.3325 0.2979 0.2624 0.2624 0.1220
0.2312 0.1995 0.1861 0.1799 0.1401 0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.55693566
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403189.17963016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30858865
PAW double counting = 61528.78838050 -59904.48167946
entropy T*S EENTRO = -0.01734832
eigenvalues EBANDS = -2323.28657388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.98294000 eV
energy without entropy = -411.96559168 energy(sigma->0) = -411.97715723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10613
total energy-change (2. order) :-0.1208231E+00 (-0.4163894E-03)
number of electron 674.0000009 magnetization 15.0174654
augmentation part 200.1461848 magnetization 11.8411300
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.181978 electrons x Angstroem
Tr[quadrupol] -14430.095586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000969 eV
added-field ion interaction -9.132392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54149E+00 rms(broyden)= 0.54148E+00
rms(prec ) = 0.55153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
7.3343 2.2253 1.7965 1.7965 1.2354 1.2354 0.7909 0.7909 0.7406 0.7406
0.4834 0.4834 0.5352 0.5352 0.5257 0.5257 0.3358 0.3075 0.2821 0.1220
0.2504 0.2329 0.1861 0.2005 0.1938 0.1605 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.51893194
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403190.00849729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17762938
PAW double counting = 61529.86113682 -59905.56522143
entropy T*S EENTRO = -0.01814565
eigenvalues EBANDS = -2325.39798391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.10376314 eV
energy without entropy = -412.08561748 energy(sigma->0) = -412.09771459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14201
total energy-change (2. order) :-0.1084957E+00 (-0.6167084E-02)
number of electron 674.0000009 magnetization 7.4508288
augmentation part 200.1534499 magnetization 5.1343162
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.177755 electrons x Angstroem
Tr[quadrupol] -14430.187762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000924 eV
added-field ion interaction -7.329415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55130E+00 rms(broyden)= 0.55130E+00
rms(prec ) = 0.56641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0016
9.2321 2.1564 2.1564 2.1387 1.5892 1.5892 0.7820 0.7820 0.7904 0.7904
0.5625 0.5625 0.5328 0.5328 0.5574 0.5574 0.3711 0.3251 0.3076 0.2838
0.1220 0.2459 0.2335 0.1861 0.1996 0.1682 0.1655 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.32195283
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403181.78212954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18516394
PAW double counting = 61513.87391309 -59889.52048817
entropy T*S EENTRO = -0.00726073
eigenvalues EBANDS = -2335.61179729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.21225886 eV
energy without entropy = -412.20499813 energy(sigma->0) = -412.20983862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16707
total energy-change (2. order) :-0.5905092E+00 (-0.3753541E-01)
number of electron 674.0000009 magnetization 1.4964408
augmentation part 200.2180859 magnetization 0.3552013
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.229750 electrons x Angstroem
Tr[quadrupol] -14430.767757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001544 eV
added-field ion interaction -8.787834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51611E+00 rms(broyden)= 0.51610E+00
rms(prec ) = 0.53878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
13.3090 2.6852 2.6852 2.0143 1.2952 1.2952 0.8840 0.7927 0.7927 0.7420
0.7420 0.5688 0.5688 0.5310 0.5310 0.5012 0.5012 0.3382 0.3173 0.2914
0.1220 0.2615 0.2488 0.2333 0.1861 0.1995 0.1693 0.1633 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.86291418
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403166.66694206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72501620
PAW double counting = 61481.27847871 -59857.21144189
entropy T*S EENTRO = 0.00526122
eigenvalues EBANDS = -2349.12444149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80276810 eV
energy without entropy = -412.80802933 energy(sigma->0) = -412.80452185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16273
total energy-change (2. order) :-0.7616454E+00 (-0.2027387E-01)
number of electron 674.0000009 magnetization 2.5312075
augmentation part 200.2651379 magnetization 2.6835734
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.262801 electrons x Angstroem
Tr[quadrupol] -14431.875250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002021 eV
added-field ion interaction -14.756625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54113E+00 rms(broyden)= 0.54112E+00
rms(prec ) = 0.60100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
14.6906 2.4906 2.4906 1.9781 1.4245 1.4245 0.9379 0.9379 0.7860 0.7860
0.5544 0.5544 0.7257 0.5321 0.5321 0.5539 0.5539 0.4405 0.3456 0.3166
0.2857 0.1220 0.2579 0.2421 0.2332 0.1861 0.1995 0.1659 0.1659 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.89364750
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403160.25816279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04838671
PAW double counting = 61488.21196981 -59864.76445973
entropy T*S EENTRO = 0.00402308
eigenvalues EBANDS = -2349.02820513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56441353 eV
energy without entropy = -413.56843660 energy(sigma->0) = -413.56575455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14833
total energy-change (2. order) :-0.3091884E+00 (-0.7612414E-02)
number of electron 674.0000009 magnetization 3.9214506
augmentation part 200.2039553 magnetization 3.7298542
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.340275 electrons x Angstroem
Tr[quadrupol] -14432.642068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003387 eV
added-field ion interaction -22.152670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48035E+00 rms(broyden)= 0.48035E+00
rms(prec ) = 0.55215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
15.9923 2.2206 2.2206 2.0126 1.7269 1.7269 1.0972 1.0972 0.7766 0.7766
0.5539 0.5539 0.5337 0.5337 0.6239 0.5955 0.5955 0.4791 0.3487 0.3184
0.2828 0.2828 0.1220 0.2354 0.2354 0.2235 0.1861 0.1995 0.1678 0.1642
0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.49623471
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403184.94753488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62999677
PAW double counting = 61501.84880230 -59878.63104969
entropy T*S EENTRO = 0.00336993
eigenvalues EBANDS = -2316.60180804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87360190 eV
energy without entropy = -413.87697182 energy(sigma->0) = -413.87472521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14846
total energy-change (2. order) :-0.6258728E+00 (-0.8971690E-02)
number of electron 674.0000009 magnetization 4.6649898
augmentation part 200.1514530 magnetization 4.0890728
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.460331 electrons x Angstroem
Tr[quadrupol] -14433.362577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006199 eV
added-field ion interaction -32.715484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39364E+00 rms(broyden)= 0.39363E+00
rms(prec ) = 0.45012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
18.1798 2.1641 2.0289 2.0289 1.9385 1.9385 1.2219 1.2219 0.7771 0.7771
0.5542 0.5542 0.6250 0.6250 0.5340 0.5340 0.5985 0.4551 0.4551 0.3403
0.3161 0.2894 0.2601 0.2451 0.2333 0.1220 0.1995 0.1861 0.1650 0.1675
0.1738 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.93060881
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403212.97912097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83377549
PAW double counting = 61493.73899771 -59870.61984943
entropy T*S EENTRO = 0.00369733
eigenvalues EBANDS = -2277.73597062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49947468 eV
energy without entropy = -414.50317201 energy(sigma->0) = -414.50070713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14796
total energy-change (2. order) :-0.5106320E+00 (-0.8733739E-02)
number of electron 674.0000009 magnetization 4.5137073
augmentation part 200.1232786 magnetization 3.7512880
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.599700 electrons x Angstroem
Tr[quadrupol] -14433.937864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010521 eV
added-field ion interaction -46.198982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31588E+00 rms(broyden)= 0.31587E+00
rms(prec ) = 0.35006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
20.3306 2.3349 2.0545 2.0545 1.7435 1.7435 1.4343 1.4343 0.7837 0.7837
0.5535 0.5535 0.6489 0.6489 0.5313 0.5313 0.6061 0.5201 0.5201 0.3419
0.3213 0.3071 0.2807 0.1220 0.2566 0.2397 0.2329 0.1995 0.1861 0.1253
0.1685 0.1648 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.44278893
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403235.19668734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13605734
PAW double counting = 61470.26703951 -59847.22416801
entropy T*S EENTRO = 0.00718198
eigenvalues EBANDS = -2241.77070608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01010666 eV
energy without entropy = -415.01728864 energy(sigma->0) = -415.01250066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13421
total energy-change (2. order) :-0.2870058E+00 (-0.3915646E-02)
number of electron 674.0000009 magnetization 4.4651414
augmentation part 200.1122885 magnetization 3.7155043
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.685691 electrons x Angstroem
Tr[quadrupol] -14434.490555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013755 eV
added-field ion interaction -52.823444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27367E+00 rms(broyden)= 0.27367E+00
rms(prec ) = 0.30425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2973
20.9433 2.2325 2.1103 2.1103 1.6381 1.6381 1.5580 1.5580 0.7933 0.7933
0.5529 0.5529 0.6771 0.6771 0.5298 0.5298 0.5804 0.5804 0.5638 0.4133
0.3513 0.3207 0.1220 0.2852 0.2739 0.2410 0.2410 0.2337 0.1995 0.1861
0.1253 0.1669 0.1669 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.81509384
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403247.00758017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69205559
PAW double counting = 61465.72611530 -59842.90176679
entropy T*S EENTRO = 0.00810644
eigenvalues EBANDS = -2222.95752371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29711250 eV
energy without entropy = -415.30521894 energy(sigma->0) = -415.29981464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11294
total energy-change (2. order) :-0.1018549E+00 (-0.1091316E-02)
number of electron 674.0000009 magnetization 3.5570726
augmentation part 200.0556466 magnetization 2.7384827
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.713829 electrons x Angstroem
Tr[quadrupol] -14434.704018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014907 eV
added-field ion interaction -54.991092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24090E+00 rms(broyden)= 0.24081E+00
rms(prec ) = 0.26252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
21.9384 2.2217 2.0435 2.0435 1.7596 1.7596 1.4937 1.4937 0.8123 0.8123
0.7751 0.7751 0.5533 0.5533 0.5332 0.5332 0.6105 0.6105 0.5577 0.4484
0.3670 0.3391 0.3148 0.2956 0.1220 0.2669 0.2474 0.2358 0.2320 0.1995
0.1861 0.1253 0.1668 0.1668 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.64629286
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403251.57786609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48215946
PAW double counting = 61482.32948689 -59859.76880720
entropy T*S EENTRO = 0.00934273
eigenvalues EBANDS = -2215.84796308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39896742 eV
energy without entropy = -415.40831015 energy(sigma->0) = -415.40208166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11181
total energy-change (2. order) :-0.9450892E-01 (-0.1018074E-02)
number of electron 674.0000009 magnetization 3.5590436
augmentation part 199.6910286 magnetization 2.3228617
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.735550 electrons x Angstroem
Tr[quadrupol] -14434.883735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015828 eV
added-field ion interaction -54.469783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55236E+00 rms(broyden)= 0.55027E+00
rms(prec ) = 0.60868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
21.9353 2.2245 2.0538 2.0538 1.7609 1.7609 1.4808 1.4808 0.8187 0.8187
0.7679 0.7679 0.5533 0.5533 0.6101 0.6101 0.5333 0.5333 0.5602 0.4328
0.3655 0.3466 0.3150 0.2964 0.0320 0.1220 0.2664 0.2479 0.2357 0.2319
0.1995 0.1861 0.1253 0.1669 0.1669 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.16668164
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403248.04668400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33044336
PAW double counting = 61492.62845535 -59870.29931523
entropy T*S EENTRO = 0.02209152
eigenvalues EBANDS = -2219.62353599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49347634 eV
energy without entropy = -415.51556786 energy(sigma->0) = -415.50084018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10481
total energy-change (2. order) : 0.1935337E+00 (-0.3155408E-03)
number of electron 674.0000009 magnetization 3.4631783
augmentation part 199.7029605 magnetization 2.1969000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.739181 electrons x Angstroem
Tr[quadrupol] -14434.997540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015985 eV
added-field ion interaction -52.533266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54489E+00 rms(broyden)= 0.54480E+00
rms(prec ) = 0.60084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
21.9473 2.2195 2.0084 2.0084 1.7655 1.7655 1.5194 1.5194 0.7987 0.7987
0.8003 0.8003 0.5532 0.5532 0.5333 0.5333 0.6061 0.6061 0.5646 0.2549
0.4114 0.4114 0.3421 0.3158 0.2962 0.1220 0.2671 0.2490 0.2361 0.2320
0.1995 0.1861 0.1253 0.1734 0.1690 0.1635 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.10304163
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403248.16414163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52042058
PAW double counting = 61492.71607717 -59870.39308217
entropy T*S EENTRO = 0.02240581
eigenvalues EBANDS = -2221.43305108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29994268 eV
energy without entropy = -415.32234849 energy(sigma->0) = -415.30741128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) : 0.9646851E-01 (-0.1364991E-03)
number of electron 674.0000009 magnetization 3.2472593
augmentation part 199.7212451 magnetization 2.1060270
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.735660 electrons x Angstroem
Tr[quadrupol] -14434.976079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015833 eV
added-field ion interaction -52.282987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50848E+00 rms(broyden)= 0.50847E+00
rms(prec ) = 0.56357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
21.9070 2.2098 1.9115 1.9115 1.7607 1.7607 1.5993 1.5993 0.7444 0.8656
0.8656 0.7713 0.7713 0.5531 0.5531 0.5339 0.5339 0.5912 0.5912 0.5922
0.4488 0.4488 0.3501 0.3155 0.3080 0.1220 0.2702 0.2702 0.2343 0.2355
0.2355 0.1253 0.1861 0.1993 0.2012 0.1666 0.1666 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.35347260
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403247.03125370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56909996
PAW double counting = 61492.75057024 -59870.42782538
entropy T*S EENTRO = 0.01643236
eigenvalues EBANDS = -2222.76235726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20347417 eV
energy without entropy = -415.21990653 energy(sigma->0) = -415.20895162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11555
total energy-change (2. order) : 0.2492015E-01 (-0.7466699E-03)
number of electron 674.0000009 magnetization 2.1303582
augmentation part 200.0842868 magnetization 1.7110690
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.715391 electrons x Angstroem
Tr[quadrupol] -14434.841336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014973 eV
added-field ion interaction -50.842481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19806E+00 rms(broyden)= 0.19186E+00
rms(prec ) = 0.21170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
22.5144 2.1744 2.1744 2.1876 1.6836 1.6836 1.5231 1.5231 0.9575 1.0287
1.0287 0.7749 0.7749 0.5533 0.5533 0.6468 0.6468 0.5328 0.5328 0.5846
0.5092 0.5092 0.3463 0.3463 0.3150 0.2884 0.1220 0.2610 0.2522 0.2522
0.2340 0.2272 0.1995 0.1253 0.1861 0.1802 0.1630 0.1667 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.79483856
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403241.71178563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56472791
PAW double counting = 61493.08420964 -59870.74931746
entropy T*S EENTRO = 0.00426292
eigenvalues EBANDS = -2229.49387697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.17855402 eV
energy without entropy = -415.18281693 energy(sigma->0) = -415.17997499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15412
total energy-change (2. order) :-0.2782253E+00 (-0.2333199E-02)
number of electron 674.0000009 magnetization 1.5484629
augmentation part 200.1576483 magnetization 1.2204137
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.671669 electrons x Angstroem
Tr[quadrupol] -14434.515946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013198 eV
added-field ion interaction -45.731179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18454E+00 rms(broyden)= 0.18421E+00
rms(prec ) = 0.20479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
22.7677 2.2831 2.2831 2.1456 1.5425 1.5425 1.6395 1.6395 1.0939 1.1026
1.1026 0.7787 0.7787 0.5533 0.5533 0.6758 0.6758 0.5322 0.5322 0.5779
0.5228 0.5228 0.3104 0.3104 0.3352 0.3352 0.3226 0.1220 0.2745 0.2745
0.2370 0.2362 0.2346 0.1995 0.1253 0.1861 0.1631 0.1667 0.1667 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.90791496
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403221.91336563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21896805
PAW double counting = 61504.82837928 -59882.67079731
entropy T*S EENTRO = 0.00379210
eigenvalues EBANDS = -2254.16005779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45677933 eV
energy without entropy = -415.46057143 energy(sigma->0) = -415.45804337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14669
total energy-change (2. order) : 0.2026609E-03 (-0.2237730E-02)
number of electron 674.0000009 magnetization 1.5651164
augmentation part 200.1718357 magnetization 1.3474678
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.635241 electrons x Angstroem
Tr[quadrupol] -14434.137614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011806 eV
added-field ion interaction -41.355603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20068E+00 rms(broyden)= 0.20067E+00
rms(prec ) = 0.21359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
22.6027 2.4043 2.4043 2.1341 1.5206 1.5206 1.2055 1.5592 1.5592 1.2244
1.2244 0.7841 0.7841 0.5533 0.5533 0.7050 0.7050 0.5319 0.5319 0.5846
0.5636 0.5636 0.4058 0.4058 0.3510 0.1220 0.3193 0.3081 0.2787 0.2787
0.2478 0.2478 0.2339 0.2309 0.1995 0.1253 0.1861 0.1630 0.1667 0.1667
0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.28488442
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403204.44237026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15379689
PAW double counting = 61515.74508614 -59893.69805634
entropy T*S EENTRO = 0.00245463
eigenvalues EBANDS = -2275.83075916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45657667 eV
energy without entropy = -415.45903130 energy(sigma->0) = -415.45739488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13654
total energy-change (2. order) : 0.1747353E-01 (-0.1707200E-02)
number of electron 674.0000009 magnetization 1.6719982
augmentation part 200.1606479 magnetization 1.4604958
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.612055 electrons x Angstroem
Tr[quadrupol] -14433.885250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010959 eV
added-field ion interaction -38.020018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22872E+00 rms(broyden)= 0.22871E+00
rms(prec ) = 0.23817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
22.3888 2.5468 2.5468 2.1553 1.5055 1.5055 1.2944 1.5352 1.5352 1.2960
1.2960 0.7884 0.7884 0.7584 0.7584 0.5533 0.5533 0.5327 0.5327 0.6005
0.6005 0.5719 0.4264 0.4264 0.3916 0.3390 0.3179 0.1220 0.2906 0.2811
0.2811 0.2492 0.2360 0.2316 0.2238 0.1253 0.1995 0.1861 0.1630 0.1667
0.1667 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.62131536
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403194.58205072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12630971
PAW double counting = 61520.49689890 -59898.45109472
entropy T*S EENTRO = 0.00186602
eigenvalues EBANDS = -2288.98073471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43910314 eV
energy without entropy = -415.44096917 energy(sigma->0) = -415.43972515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12659
total energy-change (2. order) :-0.2806108E-02 (-0.1049439E-02)
number of electron 674.0000009 magnetization 1.6124173
augmentation part 199.8450300 magnetization 2.1715660
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.601357 electrons x Angstroem
Tr[quadrupol] -14433.688522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010580 eV
added-field ion interaction -37.355466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32604E+00 rms(broyden)= 0.32310E+00
rms(prec ) = 0.37487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
22.3007 2.7212 2.7212 2.1185 1.5418 1.5418 1.2783 1.5113 1.5113 1.3408
1.3408 0.7883 0.7883 0.7798 0.7798 0.5532 0.5532 0.5324 0.5324 0.6036
0.5712 0.5712 0.5031 0.3662 0.3662 0.3707 0.3266 0.3160 0.2906 0.1220
0.2699 0.2449 0.2361 0.2326 0.2290 0.2290 0.1253 0.1995 0.1861 0.1630
0.1667 0.1667 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.28624730
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403189.77579324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09600993
PAW double counting = 61522.82657049 -59900.78836922
entropy T*S EENTRO = 0.00770595
eigenvalues EBANDS = -2294.42266748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44190925 eV
energy without entropy = -415.44961520 energy(sigma->0) = -415.44447790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13430
total energy-change (2. order) : 0.1336905E+00 (-0.6890451E-03)
number of electron 674.0000009 magnetization 0.7010385
augmentation part 200.1650430 magnetization 0.4665868
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.565150 electrons x Angstroem
Tr[quadrupol] -14433.371908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009344 eV
added-field ion interaction -33.420160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26485E+00 rms(broyden)= 0.26274E+00
rms(prec ) = 0.27039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
22.9471 2.8732 2.8732 2.3249 1.6543 1.6543 1.3183 1.4827 1.4827 1.4061
1.4061 0.8832 0.8832 0.7815 0.7815 0.5532 0.5532 0.5326 0.5326 0.6216
0.6045 0.6045 0.4758 0.4342 0.4342 0.4280 0.3327 0.3180 0.3180 0.1220
0.2766 0.2766 0.2438 0.2438 0.2336 0.2303 0.1253 0.1861 0.1995 0.2014
0.1630 0.1667 0.1667 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.22278888
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403177.35812529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18094275
PAW double counting = 61527.74978035 -59905.79294690
entropy T*S EENTRO = 0.00142055
eigenvalues EBANDS = -2310.64046615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30821879 eV
energy without entropy = -415.30963934 energy(sigma->0) = -415.30869231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15970
total energy-change (2. order) :-0.1103115E+00 (-0.4613403E-02)
number of electron 674.0000009 magnetization 0.3060908
augmentation part 200.2161274 magnetization 0.1536298
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.487861 electrons x Angstroem
Tr[quadrupol] -14432.360386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006963 eV
added-field ion interaction -27.394033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35924E+00 rms(broyden)= 0.35912E+00
rms(prec ) = 0.36771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
22.5929 2.9957 2.7760 1.2880 1.7426 1.7426 1.4347 1.4347 1.2818 1.2818
1.1427 0.8373 0.8373 0.4951 0.4951 0.5790 0.5790 0.5480 0.5480 0.5097
0.4033 0.4033 0.0782 0.3841 0.3244 0.2971 0.2971 0.1584 0.1584 0.2720
0.2720 0.2417 0.2417 0.2329 0.2241 0.1649 0.1737 0.1737 0.1857 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.25129630
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403143.55671815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91103056
PAW double counting = 61525.12134731 -59903.23526214
entropy T*S EENTRO = 0.00128121
eigenvalues EBANDS = -2350.23989237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41853026 eV
energy without entropy = -415.41981147 energy(sigma->0) = -415.41895733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16735
total energy-change (2. order) : 0.3930681E+00 (-0.8996786E-02)
number of electron 674.0000009 magnetization -0.9961855
augmentation part 200.2473744 magnetization -1.1444664
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.371251 electrons x Angstroem
Tr[quadrupol] -14430.763350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004032 eV
added-field ion interaction -19.738590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46907E+00 rms(broyden)= 0.46907E+00
rms(prec ) = 0.47279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
23.5959 3.5742 2.6716 1.2958 1.6968 1.6968 1.5987 1.5987 1.3244 1.3244
0.9555 0.8740 0.8740 0.5355 0.5355 0.6844 0.5795 0.5795 0.5701 0.5701
0.5019 0.3873 0.3873 0.0818 0.3501 0.3157 0.3157 0.1673 0.1673 0.2688
0.1648 0.1735 0.1735 0.2480 0.2480 0.1857 0.2011 0.2089 0.2389 0.2389
0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.90967057
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403099.14777473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97852932
PAW double counting = 61549.51442131 -59927.91575133
entropy T*S EENTRO = 0.00141657
eigenvalues EBANDS = -2401.69436092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02546220 eV
energy without entropy = -415.02687877 energy(sigma->0) = -415.02593439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16706
total energy-change (2. order) : 0.2383366E+00 (-0.1315181E-01)
number of electron 674.0000009 magnetization -1.2051245
augmentation part 200.2829246 magnetization -1.1518634
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.298460 electrons x Angstroem
Tr[quadrupol] -14429.474814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002606 eV
added-field ion interaction -14.977946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58948E+00 rms(broyden)= 0.58948E+00
rms(prec ) = 0.59168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
23.7712 3.9067 2.7678 1.3153 1.6979 1.6979 1.6919 1.5239 1.5239 1.2500
0.8900 0.8900 0.5745 0.5745 0.7914 0.7914 0.6064 0.6064 0.5698 0.5698
0.5045 0.4025 0.4025 0.1803 0.1803 0.0749 0.3507 0.3156 0.3156 0.2690
0.2690 0.1646 0.1730 0.1730 0.1761 0.1857 0.1998 0.2452 0.2452 0.2438
0.2229 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.67174036
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403062.80107163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92060359
PAW double counting = 61538.50568092 -59916.89015976
entropy T*S EENTRO = 0.00107699
eigenvalues EBANDS = -2442.52338306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78712558 eV
energy without entropy = -414.78820257 energy(sigma->0) = -414.78748458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15259
total energy-change (2. order) : 0.2887619E+00 (-0.1346142E-01)
number of electron 674.0000009 magnetization -1.3970244
augmentation part 200.2905884 magnetization -1.3379859
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.269550 electrons x Angstroem
Tr[quadrupol] -14428.861727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002126 eV
added-field ion interaction -13.527129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64457E+00 rms(broyden)= 0.64457E+00
rms(prec ) = 0.64644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
24.0951 3.7827 2.1734 2.1571 1.3985 1.6999 1.6999 1.5041 1.5041 0.9861
0.8977 0.8977 0.9078 0.9078 0.5900 0.5900 0.2792 0.5994 0.5994 0.5633
0.5633 0.5300 0.4012 0.4012 0.0799 0.3565 0.1752 0.1752 0.3219 0.3087
0.2680 0.2680 0.2424 0.2424 0.1647 0.1738 0.1738 0.1858 0.1911 0.1989
0.2351 0.2351 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.12303802
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403048.83789817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97415031
PAW double counting = 61535.76160103 -59914.13853693
entropy T*S EENTRO = 0.00167900
eigenvalues EBANDS = -2457.71078395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49836369 eV
energy without entropy = -414.50004269 energy(sigma->0) = -414.49892336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11769
total energy-change (2. order) :-0.5439556E-01 (-0.2566856E-02)
number of electron 674.0000009 magnetization -1.3223314
augmentation part 200.2951043 magnetization -1.2164458
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.271720 electrons x Angstroem
Tr[quadrupol] -14428.965172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002160 eV
added-field ion interaction -13.636042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63699E+00 rms(broyden)= 0.63699E+00
rms(prec ) = 0.63927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
23.9992 3.8435 2.4256 2.1993 1.3733 1.7028 1.7028 1.5315 1.5315 0.7357
0.9346 0.9346 0.8696 0.8696 0.8528 0.5620 0.5620 0.6089 0.6089 0.5582
0.5582 0.5492 0.4106 0.4106 0.0741 0.2151 0.2151 0.3558 0.3273 0.3077
0.2709 0.2709 0.2425 0.2425 0.2350 0.2350 0.2313 0.1647 0.1739 0.1739
0.1925 0.1925 0.1860 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01409020
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403049.52245766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99286189
PAW double counting = 61534.44927339 -59912.83540280
entropy T*S EENTRO = 0.00147166
eigenvalues EBANDS = -2456.98098295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55275925 eV
energy without entropy = -414.55423091 energy(sigma->0) = -414.55324981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11847
total energy-change (2. order) :-0.6669921E-01 (-0.2031910E-02)
number of electron 674.0000009 magnetization -0.6118592
augmentation part 200.2943934 magnetization -0.5258458
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.278308 electrons x Angstroem
Tr[quadrupol] -14429.013337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002266 eV
added-field ion interaction -13.966654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63331E+00 rms(broyden)= 0.63331E+00
rms(prec ) = 0.63564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
9.4558 3.0807 1.4267 1.4267 1.6828 1.6828 1.7103 1.7103 1.1250 0.9647
0.8555 0.8555 0.8373 0.7531 0.7531 0.5437 0.5437 0.5317 0.4726 0.4726
0.3941 0.3941 0.0973 0.0973 0.3699 0.3648 0.1456 0.3171 0.1647 0.1727
0.1731 0.2771 0.2771 0.2053 0.2053 0.2633 0.2633 0.2315 0.2384 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.68337215
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403050.88735078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96074856
PAW double counting = 61532.58013956 -59910.94717468
entropy T*S EENTRO = 0.00213731
eigenvalues EBANDS = -2455.33971759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61945846 eV
energy without entropy = -414.62159577 energy(sigma->0) = -414.62017089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13784
total energy-change (2. order) :-0.1503333E+00 (-0.1160598E-02)
number of electron 674.0000009 magnetization -1.1234568
augmentation part 200.2827633 magnetization -1.1848346
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.290994 electrons x Angstroem
Tr[quadrupol] -14429.041359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002477 eV
added-field ion interaction -14.603256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60930E+00 rms(broyden)= 0.60930E+00
rms(prec ) = 0.61090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
10.3236 3.1791 1.4890 1.4890 1.5857 1.5857 1.7205 1.7205 1.0946 0.9095
0.9095 0.9644 0.7765 0.7043 0.7043 0.6012 0.6012 0.5558 0.4303 0.4303
0.4530 0.4530 0.1400 0.1400 0.0934 0.3897 0.1644 0.1725 0.1725 0.1826
0.3354 0.3164 0.3164 0.2765 0.2765 0.1999 0.2304 0.2380 0.2380 0.2563
0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.04655968
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403054.47137002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89391500
PAW double counting = 61538.24487361 -59916.63407927
entropy T*S EENTRO = 0.00165768
eigenvalues EBANDS = -2451.17973549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76979179 eV
energy without entropy = -414.77144947 energy(sigma->0) = -414.77034435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13243
total energy-change (2. order) : 0.8462285E-01 (-0.5184459E-03)
number of electron 674.0000009 magnetization -0.9988401
augmentation part 200.2651148 magnetization -0.9024214
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.282188 electrons x Angstroem
Tr[quadrupol] -14428.894060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002330 eV
added-field ion interaction -14.161347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60227E+00 rms(broyden)= 0.60225E+00
rms(prec ) = 0.60331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
10.2278 3.1576 2.4270 1.7381 1.7381 1.3775 1.3775 0.8301 1.1495 1.0466
0.9324 0.9324 0.5782 0.5782 0.7396 0.7396 0.7082 0.5522 0.4469 0.4469
0.4602 0.4602 0.0779 0.0779 0.3894 0.2857 0.2857 0.3499 0.3499 0.3204
0.3162 0.1643 0.1729 0.1729 0.1727 0.2004 0.2704 0.2704 0.2301 0.2372
0.2372 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.48861554
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403048.30046571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89129652
PAW double counting = 61533.55870096 -59911.96445341
entropy T*S EENTRO = -0.00037718
eigenvalues EBANDS = -2457.68687268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68516893 eV
energy without entropy = -414.68479176 energy(sigma->0) = -414.68504321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12267
total energy-change (2. order) :-0.1240760E+00 (-0.5813532E-03)
number of electron 674.0000009 magnetization -0.8658861
augmentation part 200.1427724 magnetization -0.5144366
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.295366 electrons x Angstroem
Tr[quadrupol] -14428.984727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002552 eV
added-field ion interaction -14.822659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47548E+00 rms(broyden)= 0.47514E+00
rms(prec ) = 0.47852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8822
10.1968 2.8428 3.1731 1.7490 1.7490 1.2682 1.2682 0.4827 1.2068 1.0830
0.9088 0.9088 0.4336 0.4336 0.7457 0.7457 0.5160 0.5160 0.7002 0.4457
0.4457 0.5528 0.4986 0.4986 0.0770 0.4093 0.1908 0.1908 0.1640 0.1710
0.1710 0.1780 0.3364 0.3190 0.3190 0.3114 0.2812 0.2812 0.2077 0.2327
0.2327 0.2385 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.82708143
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403051.17152553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79412254
PAW double counting = 61531.80448429 -59910.21149577
entropy T*S EENTRO = -0.00358422
eigenvalues EBANDS = -2454.17671467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80924492 eV
energy without entropy = -414.80566070 energy(sigma->0) = -414.80805018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13449
total energy-change (2. order) :-0.2161467E+00 (-0.9138714E-03)
number of electron 674.0000009 magnetization -0.8496600
augmentation part 200.1621881 magnetization -0.5698203
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.305651 electrons x Angstroem
Tr[quadrupol] -14429.087257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002733 eV
added-field ion interaction -15.338827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47121E+00 rms(broyden)= 0.47121E+00
rms(prec ) = 0.47331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8748
10.1579 3.2114 2.4142 1.7966 1.7966 1.1943 1.1943 0.7263 1.2480 0.8260
0.8260 1.1108 0.8989 0.8989 0.7458 0.7458 0.6813 0.4760 0.4760 0.5519
0.5163 0.5163 0.4078 0.4078 0.0896 0.0896 0.4029 0.1322 0.3508 0.3238
0.3056 0.3056 0.3102 0.2784 0.1663 0.1663 0.1748 0.2009 0.2009 0.2480
0.2199 0.2378 0.2313 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.31073225
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403054.13280388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64192470
PAW double counting = 61530.75469923 -59909.16188290
entropy T*S EENTRO = -0.00359453
eigenvalues EBANDS = -2450.76285350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02539162 eV
energy without entropy = -415.02179709 energy(sigma->0) = -415.02419344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) :-0.2211847E-01 (-0.3231974E-04)
number of electron 674.0000009 magnetization -0.5784500
augmentation part 200.1692716 magnetization -0.3175838
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.307132 electrons x Angstroem
Tr[quadrupol] -14429.106368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002760 eV
added-field ion interaction -15.413146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47339E+00 rms(broyden)= 0.47339E+00
rms(prec ) = 0.47512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
8.0505 2.8159 1.6137 1.6137 1.6343 1.6343 1.4015 1.4015 0.7139 1.0644
1.0644 0.8407 0.8407 0.5998 0.5998 0.6644 0.5558 0.5558 0.4703 0.4703
0.4412 0.3782 0.3782 0.0968 0.0968 0.3794 0.2988 0.2988 0.1642 0.1658
0.1749 0.1749 0.3224 0.2949 0.2949 0.2793 0.2468 0.2314 0.2379 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.23638702
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403054.57847504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62912980
PAW double counting = 61530.54078588 -59908.94800392
entropy T*S EENTRO = -0.00355759
eigenvalues EBANDS = -2450.25216326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04751009 eV
energy without entropy = -415.04395250 energy(sigma->0) = -415.04632423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16155
total energy-change (2. order) : 0.1881346E+00 (-0.3291849E-02)
number of electron 674.0000009 magnetization -0.7812381
augmentation part 200.1639275 magnetization -0.5922409
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.281645 electrons x Angstroem
Tr[quadrupol] -14428.712496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002321 eV
added-field ion interaction -14.134093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51402E+00 rms(broyden)= 0.51402E+00
rms(prec ) = 0.51550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
8.7242 2.8158 1.7526 1.7526 1.7400 1.7400 1.3382 1.3382 0.8140 1.0554
1.0554 0.8422 0.8422 0.6228 0.6228 0.7042 0.5700 0.5700 0.4709 0.4709
0.0893 0.4171 0.4171 0.3841 0.3841 0.1488 0.1488 0.2592 0.2592 0.1650
0.1740 0.1740 0.3275 0.2683 0.2683 0.2959 0.2817 0.2817 0.2461 0.2352
0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.51587934
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403048.13922490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73552680
PAW double counting = 61535.47807102 -59913.88507052
entropy T*S EENTRO = -0.00366562
eigenvalues EBANDS = -2457.88927867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85937554 eV
energy without entropy = -414.85570991 energy(sigma->0) = -414.85815366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15006
total energy-change (2. order) : 0.3452883E-01 (-0.3679371E-03)
number of electron 674.0000009 magnetization -1.0602705
augmentation part 200.0686098 magnetization -0.6158225
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.276862 electrons x Angstroem
Tr[quadrupol] -14428.566583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002243 eV
added-field ion interaction -13.894073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45998E+00 rms(broyden)= 0.45975E+00
rms(prec ) = 0.47072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9107
9.8909 2.7999 2.0084 2.0084 1.9833 1.9833 1.3629 1.3629 0.8178 1.1752
1.0754 0.9115 0.8515 0.8515 0.6336 0.6336 0.6020 0.6020 0.4592 0.4592
0.4671 0.4671 0.3672 0.3672 0.3727 0.1186 0.1379 0.1379 0.2378 0.2378
0.1632 0.1715 0.1715 0.2054 0.3084 0.2946 0.2946 0.2795 0.2623 0.2397
0.2397 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.75597742
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403044.28178731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72367764
PAW double counting = 61531.70839176 -59910.13107306
entropy T*S EENTRO = -0.00190257
eigenvalues EBANDS = -2461.92651760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82484670 eV
energy without entropy = -414.82294413 energy(sigma->0) = -414.82421251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17529
total energy-change (2. order) : 0.9504354E+00 (-0.1448054E+00)
number of electron 674.0000009 magnetization -1.0600932
augmentation part 200.2172134 magnetization -0.9405259
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.209926 electrons x Angstroem
Tr[quadrupol] -14427.575024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001289 eV
added-field ion interaction -10.534967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68909E+00 rms(broyden)= 0.68890E+00
rms(prec ) = 0.68941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9039
9.8877 1.7210 2.4330 2.1372 2.1372 1.5989 1.5989 1.5072 1.5072 1.1544
1.0718 0.9448 0.7585 0.7585 0.7696 0.7696 0.6091 0.6091 0.4840 0.4840
0.0343 0.0343 0.4458 0.4458 0.3795 0.3795 0.3740 0.3241 0.3241 0.1540
0.1664 0.1664 0.1762 0.1956 0.1956 0.3114 0.3114 0.2776 0.2776 0.2255
0.2368 0.2416 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.11603610
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403022.77290255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93810277
PAW double counting = 61534.69149615 -59913.14408128
entropy T*S EENTRO = -0.00293242
eigenvalues EBANDS = -2486.02851709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87441131 eV
energy without entropy = -413.87147889 energy(sigma->0) = -413.87343383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15791
total energy-change (2. order) : 0.4720970E+00 (-0.1299339E-01)
number of electron 674.0000009 magnetization -1.0525719
augmentation part 200.2279331 magnetization -0.9659551
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.203817 electrons x Angstroem
Tr[quadrupol] -14427.495526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001215 eV
added-field ion interaction -10.228380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72193E+00 rms(broyden)= 0.72191E+00
rms(prec ) = 0.72244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
9.9270 2.3571 2.1398 2.1398 1.4848 1.6747 1.6747 1.3926 1.3926 1.2189
1.0738 0.8106 0.8106 0.9651 0.7753 0.7753 0.0572 0.5994 0.5994 0.4821
0.4821 0.0469 0.0469 0.4331 0.4331 0.3877 0.3877 0.3590 0.3264 0.3264
0.1514 0.1661 0.1661 0.1796 0.1769 0.3102 0.3102 0.2052 0.2768 0.2768
0.2254 0.2367 0.2408 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.42269675
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403021.03570418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16937422
PAW double counting = 61534.46302460 -59912.92042001
entropy T*S EENTRO = -0.00268785
eigenvalues EBANDS = -2487.82698482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40231429 eV
energy without entropy = -413.39962644 energy(sigma->0) = -413.40141834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12990
total energy-change (2. order) :-0.2221638E+00 (-0.5886073E-02)
number of electron 674.0000009 magnetization -0.9120644
augmentation part 200.2252563 magnetization -0.8283222
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.210582 electrons x Angstroem
Tr[quadrupol] -14427.577645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001297 eV
added-field ion interaction -10.567888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70588E+00 rms(broyden)= 0.70588E+00
rms(prec ) = 0.70630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7742
5.7667 2.0038 2.0038 2.0432 2.0432 1.0351 1.0582 1.0582 1.2528 1.0555
1.0555 0.9831 0.9831 0.9445 0.2035 0.5716 0.5716 0.5575 0.4983 0.4983
0.4545 0.4545 0.0828 0.0828 0.0909 0.3310 0.3310 0.3318 0.1337 0.2901
0.2901 0.1637 0.1670 0.1740 0.1824 0.2715 0.2435 0.2435 0.2239 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.08310743
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403022.97548329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11503064
PAW double counting = 61534.27990107 -59912.74049873
entropy T*S EENTRO = -0.00265670
eigenvalues EBANDS = -2485.71226551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62447808 eV
energy without entropy = -413.62182138 energy(sigma->0) = -413.62359251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14144
total energy-change (2. order) : 0.5361214E-01 (-0.1610940E-02)
number of electron 674.0000009 magnetization -1.0930774
augmentation part 200.2116205 magnetization -1.0069990
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.214708 electrons x Angstroem
Tr[quadrupol] -14427.627448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001349 eV
added-field ion interaction -10.774910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69498E+00 rms(broyden)= 0.69498E+00
rms(prec ) = 0.69533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7888
6.7877 2.2028 2.0617 2.0617 1.4508 1.4508 1.0147 1.0147 1.2548 1.1145
1.1145 0.9802 0.9802 0.9324 0.1489 0.4986 0.4986 0.5747 0.5747 0.5536
0.1320 0.1320 0.4564 0.4564 0.0775 0.3308 0.3308 0.3327 0.1233 0.2999
0.2999 0.1638 0.1713 0.1713 0.1823 0.1744 0.2731 0.2407 0.2407 0.2368
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.87603416
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403025.27944118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13856051
PAW double counting = 61536.45569319 -59914.90655528
entropy T*S EENTRO = -0.00295861
eigenvalues EBANDS = -2483.18058575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57086594 eV
energy without entropy = -413.56790733 energy(sigma->0) = -413.56987974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13527
total energy-change (2. order) :-0.8046666E-01 (-0.1281193E-02)
number of electron 674.0000009 magnetization -1.2145688
augmentation part 200.2066388 magnetization -1.0789881
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.218715 electrons x Angstroem
Tr[quadrupol] -14427.654050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001399 eV
added-field ion interaction -10.975991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68242E+00 rms(broyden)= 0.68242E+00
rms(prec ) = 0.68281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8251
8.3957 3.0278 2.0691 2.0691 1.3282 1.3282 1.3187 0.8720 0.8720 1.1170
1.1170 1.0001 1.0001 0.1795 0.8806 0.1648 0.1648 0.5877 0.5059 0.5059
0.5534 0.5534 0.4633 0.4633 0.0740 0.1025 0.3309 0.3309 0.3325 0.2247
0.2247 0.3013 0.3013 0.1638 0.1788 0.1751 0.1694 0.2709 0.2175 0.2422
0.2386 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.67490181
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403025.27034818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12098893
PAW double counting = 61535.12363497 -59913.57787227
entropy T*S EENTRO = -0.00322634
eigenvalues EBANDS = -2483.04779854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.65133260 eV
energy without entropy = -413.64810625 energy(sigma->0) = -413.65025715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14326
total energy-change (2. order) :-0.1970079E+00 (-0.4711024E-02)
number of electron 674.0000009 magnetization -1.2167711
augmentation part 200.2365939 magnetization -1.1296019
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.223353 electrons x Angstroem
Tr[quadrupol] -14427.701038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001459 eV
added-field ion interaction -11.208784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69995E+00 rms(broyden)= 0.69994E+00
rms(prec ) = 0.70028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8267
8.9413 2.8525 2.1113 2.1113 1.3728 1.3728 1.3381 0.4820 0.7714 0.7714
1.0512 1.0512 1.0082 1.0082 0.8727 0.2816 0.2816 0.6230 0.5105 0.5105
0.5314 0.5314 0.4715 0.4715 0.0865 0.0865 0.1874 0.1874 0.3314 0.3314
0.3326 0.3003 0.3003 0.1595 0.1806 0.1642 0.1748 0.1692 0.2776 0.2251
0.2447 0.2447 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.44204884
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403025.93160142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05479908
PAW double counting = 61534.61159598 -59913.06684236
entropy T*S EENTRO = -0.00236021
eigenvalues EBANDS = -2482.28436746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.84834053 eV
energy without entropy = -413.84598032 energy(sigma->0) = -413.84755379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14097
total energy-change (2. order) :-0.1318104E+00 (-0.1626765E-02)
number of electron 674.0000009 magnetization -0.9852973
augmentation part 200.2142481 magnetization -0.8537972
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.228291 electrons x Angstroem
Tr[quadrupol] -14427.704725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001525 eV
added-field ion interaction -11.456598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67820E+00 rms(broyden)= 0.67820E+00
rms(prec ) = 0.67849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8453
8.8873 2.6822 2.1204 2.1204 1.5258 1.5258 0.9917 0.9917 1.3702 0.7820
0.7820 1.0173 1.0173 1.0197 1.0197 0.9056 0.2881 0.6167 0.5614 0.5614
0.5095 0.5095 0.4798 0.4798 0.0772 0.0772 0.3257 0.3257 0.3381 0.3381
0.1282 0.2987 0.2806 0.2688 0.1792 0.1792 0.1635 0.1689 0.1689 0.1866
0.2443 0.2233 0.2233 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.19417024
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403026.60601784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98115394
PAW double counting = 61535.34782781 -59913.79422207
entropy T*S EENTRO = -0.00302640
eigenvalues EBANDS = -2481.42842363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98015093 eV
energy without entropy = -413.97712453 energy(sigma->0) = -413.97914213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16931
total energy-change (2. order) :-0.3750673E+00 (-0.2222966E-01)
number of electron 674.0000009 magnetization -0.8112751
augmentation part 200.0763645 magnetization -0.4176613
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.257600 electrons x Angstroem
Tr[quadrupol] -14427.914793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001941 eV
added-field ion interaction -12.927425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54134E+00 rms(broyden)= 0.54101E+00
rms(prec ) = 0.54938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
5.7989 1.4354 1.4354 2.0361 1.7279 1.7279 1.8654 0.6988 1.2988 0.8940
0.8940 1.0147 1.0147 0.8232 0.8232 0.6089 0.6089 0.0840 0.5537 0.0342
0.4627 0.4627 0.1079 0.1079 0.3778 0.3778 0.3776 0.3290 0.3273 0.3004
0.1631 0.1757 0.1757 0.1700 0.2005 0.2768 0.2623 0.2357 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.72292582
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403034.00407018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89404003
PAW double counting = 61538.46039513 -59916.90355853
entropy T*S EENTRO = -0.00228639
eigenvalues EBANDS = -2472.85105113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35521823 eV
energy without entropy = -414.35293185 energy(sigma->0) = -414.35445610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17398
total energy-change (2. order) :-0.6449767E+00 (-0.2653584E-01)
number of electron 674.0000009 magnetization -0.9315151
augmentation part 200.2283347 magnetization -0.9386639
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.283054 electrons x Angstroem
Tr[quadrupol] -14428.229464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002344 eV
added-field ion interaction -13.360266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61177E+00 rms(broyden)= 0.61151E+00
rms(prec ) = 0.61184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7719
6.0595 1.1702 1.7088 1.7088 2.0507 1.8848 1.3569 1.3569 1.3041 1.1123
0.9087 0.9087 0.9140 0.7957 0.7957 0.6063 0.6063 0.0502 0.5735 0.0347
0.4600 0.4600 0.3813 0.3813 0.1048 0.1048 0.3810 0.3270 0.3270 0.3344
0.3238 0.1633 0.1694 0.1757 0.1757 0.1958 0.2728 0.2728 0.2369 0.2424
0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.28968288
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403041.08911816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57631017
PAW double counting = 61539.62155088 -59918.05964901
entropy T*S EENTRO = -0.00192190
eigenvalues EBANDS = -2465.66543677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00019490 eV
energy without entropy = -414.99827300 energy(sigma->0) = -414.99955427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16510
total energy-change (2. order) :-0.1497793E+00 (-0.8171957E-02)
number of electron 674.0000009 magnetization -0.8710419
augmentation part 200.2790224 magnetization -0.9594645
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.300772 electrons x Angstroem
Tr[quadrupol] -14428.377273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002647 eV
added-field ion interaction -14.196568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62346E+00 rms(broyden)= 0.62339E+00
rms(prec ) = 0.62472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7779
6.0674 1.7952 1.7952 1.9250 1.9250 1.6841 1.6841 0.9052 1.3044 1.1292
0.9596 0.9596 0.8808 0.8245 0.8245 0.6172 0.6172 0.4043 0.4043 0.0513
0.5739 0.4876 0.0346 0.4518 0.4213 0.1004 0.1004 0.3494 0.3313 0.3313
0.3343 0.1631 0.1691 0.1762 0.1757 0.2020 0.2771 0.2732 0.2245 0.2441
0.2441 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.45307762
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403043.88515387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54295773
PAW double counting = 61536.73681357 -59915.18464011
entropy T*S EENTRO = 0.00082622
eigenvalues EBANDS = -2462.14224234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14997418 eV
energy without entropy = -415.15080040 energy(sigma->0) = -415.15024958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15522
total energy-change (2. order) :-0.1612600E+00 (-0.2248777E-02)
number of electron 674.0000009 magnetization -0.7351011
augmentation part 200.2844390 magnetization -0.8376360
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.318889 electrons x Angstroem
Tr[quadrupol] -14428.573610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002975 eV
added-field ion interaction -15.051717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59731E+00 rms(broyden)= 0.59731E+00
rms(prec ) = 0.59888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7878
6.1832 1.9351 1.9351 1.7073 1.7073 1.9858 1.8428 0.7731 1.3048 1.0766
1.0766 1.1205 0.8775 0.8775 0.8826 0.5689 0.5689 0.5969 0.5969 0.0700
0.5490 0.0348 0.4817 0.4399 0.4399 0.1042 0.1042 0.3854 0.3349 0.3304
0.3304 0.1632 0.1699 0.1807 0.1759 0.1767 0.2968 0.2186 0.2739 0.2346
0.2574 0.2574 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.59760072
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403048.52528466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45301273
PAW double counting = 61535.36667511 -59913.82086421
entropy T*S EENTRO = 0.00138025
eigenvalues EBANDS = -2456.71214113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31123418 eV
energy without entropy = -415.31261443 energy(sigma->0) = -415.31169426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15852
total energy-change (2. order) :-0.1859293E+00 (-0.2382577E-02)
number of electron 674.0000009 magnetization -0.6965049
augmentation part 200.2826398 magnetization -0.8175194
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.343767 electrons x Angstroem
Tr[quadrupol] -14428.870200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003457 eV
added-field ion interaction -15.200286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56079E+00 rms(broyden)= 0.56079E+00
rms(prec ) = 0.56254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8027
6.1248 3.4264 1.7038 1.7038 1.9114 1.9114 1.2014 1.2014 1.3150 1.0709
1.0709 1.0752 0.8979 0.8881 0.8881 0.6059 0.6059 0.6064 0.6064 0.5706
0.0435 0.4832 0.0344 0.4249 0.4249 0.3818 0.3818 0.1214 0.1214 0.3341
0.3216 0.2948 0.1631 0.1697 0.1749 0.1772 0.2071 0.2071 0.2735 0.2397
0.2397 0.2186 0.2487 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.44854884
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403054.94176307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34521862
PAW double counting = 61533.35389075 -59911.80993784
entropy T*S EENTRO = 0.00168017
eigenvalues EBANDS = -2450.22318798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49716349 eV
energy without entropy = -415.49884366 energy(sigma->0) = -415.49772355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15567
total energy-change (2. order) :-0.1200606E+00 (-0.2169127E-02)
number of electron 674.0000009 magnetization -0.5161000
augmentation part 200.2818510 magnetization -0.6262823
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.367256 electrons x Angstroem
Tr[quadrupol] -14429.127507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003946 eV
added-field ion interaction -16.238872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52218E+00 rms(broyden)= 0.52218E+00
rms(prec ) = 0.52418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7451
4.0846 2.7136 1.6242 1.6242 1.9679 1.7335 1.2428 1.2428 1.3809 1.2523
0.2658 0.8892 0.8892 0.8062 0.5302 0.5302 0.6328 0.6328 0.1717 0.1717
0.5434 0.5434 0.0368 0.4485 0.0961 0.3702 0.3702 0.1318 0.1648 0.1738
0.1738 0.1774 0.3073 0.3073 0.3157 0.2238 0.2715 0.2604 0.2564 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.40947498
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403061.12975962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29356412
PAW double counting = 61531.07734892 -59909.53452442
entropy T*S EENTRO = 0.00154310
eigenvalues EBANDS = -2443.06325813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61722405 eV
energy without entropy = -415.61876715 energy(sigma->0) = -415.61773842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14042
total energy-change (2. order) :-0.3752955E-01 (-0.4143592E-03)
number of electron 674.0000009 magnetization -0.5218991
augmentation part 200.2775104 magnetization -0.6629733
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.380615 electrons x Angstroem
Tr[quadrupol] -14429.275242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004238 eV
added-field ion interaction -16.829585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50480E+00 rms(broyden)= 0.50480E+00
rms(prec ) = 0.50697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
4.1139 2.6571 2.0843 1.6288 1.6288 1.7335 1.2520 1.2520 1.3667 1.2548
0.2714 0.8900 0.8900 0.8130 0.5393 0.5393 0.6317 0.6317 0.1760 0.1760
0.5690 0.5068 0.0368 0.4582 0.1056 0.1056 0.3824 0.3824 0.3156 0.3082
0.3082 0.1647 0.1712 0.1766 0.1810 0.2030 0.2220 0.2716 0.2463 0.2618
0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.81846886
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403065.51502578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28699316
PAW double counting = 61531.42911155 -59909.88239984
entropy T*S EENTRO = 0.00171609
eigenvalues EBANDS = -2438.12200466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65475360 eV
energy without entropy = -415.65646969 energy(sigma->0) = -415.65532563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10751
total energy-change (2. order) : 0.2073318E-01 (-0.5893753E-04)
number of electron 674.0000009 magnetization -0.4955307
augmentation part 200.2782492 magnetization -0.6391905
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.376534 electrons x Angstroem
Tr[quadrupol] -14429.215171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004148 eV
added-field ion interaction -16.649145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51131E+00 rms(broyden)= 0.51131E+00
rms(prec ) = 0.51330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
4.6361 2.7251 2.1094 1.7420 1.7420 1.7551 1.4276 1.2022 1.2022 1.2523
0.9305 0.9305 0.8185 0.2495 0.5781 0.5781 0.2008 0.2008 0.6150 0.6150
0.5685 0.5088 0.5088 0.4247 0.0389 0.0940 0.0940 0.3859 0.3242 0.3232
0.3042 0.3042 0.2714 0.2582 0.2526 0.2466 0.2205 0.1645 0.1662 0.1720
0.1776 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.99899944
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403064.19482798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29663154
PAW double counting = 61532.27101784 -59910.72439668
entropy T*S EENTRO = 0.00189013
eigenvalues EBANDS = -2439.61172173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63402043 eV
energy without entropy = -415.63591055 energy(sigma->0) = -415.63465047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10053
total energy-change (2. order) :-0.2479368E-01 (-0.8196274E-04)
number of electron 674.0000009 magnetization -0.5161892
augmentation part 200.2763380 magnetization -0.6582796
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.383175 electrons x Angstroem
Tr[quadrupol] -14429.279471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004295 eV
added-field ion interaction -16.942757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49948E+00 rms(broyden)= 0.49948E+00
rms(prec ) = 0.50141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7698
4.3736 2.5791 2.5791 2.0006 2.0006 1.7531 0.6068 1.2023 1.2023 1.3023
1.2363 0.9462 0.9462 0.8296 0.8296 0.7330 0.6609 0.5797 0.4529 0.4529
0.0061 0.5340 0.4676 0.4676 0.0365 0.4174 0.3757 0.1091 0.3003 0.3003
0.3085 0.3085 0.2622 0.2575 0.2435 0.2435 0.1437 0.1561 0.1979 0.1644
0.1847 0.1762 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.70524032
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403065.92032568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28268420
PAW double counting = 61532.54724461 -59911.00108374
entropy T*S EENTRO = 0.00184076
eigenvalues EBANDS = -2437.60280159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65881410 eV
energy without entropy = -415.66065486 energy(sigma->0) = -415.65942769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7330
total energy-change (2. order) : 0.6766028E-02 (-0.8496668E-05)
number of electron 674.0000009 magnetization -0.5236083
augmentation part 200.2776576 magnetization -0.6658432
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.380056 electrons x Angstroem
Tr[quadrupol] -14429.240754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004226 eV
added-field ion interaction -16.804888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50586E+00 rms(broyden)= 0.50586E+00
rms(prec ) = 0.50783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
3.5870 2.5750 2.5750 1.9971 1.9971 1.7510 0.7892 1.2011 1.2011 1.3011
1.2188 1.0482 1.0482 0.9261 0.9261 0.7325 0.6610 0.4816 0.4816 0.5627
0.5627 0.4968 0.4968 0.0342 0.0470 0.1650 0.1650 0.0971 0.3976 0.3768
0.1645 0.1695 0.1706 0.1795 0.1795 0.3261 0.2205 0.3117 0.2973 0.2973
0.2458 0.2688 0.2578 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.84317910
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403064.88503561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28590265
PAW double counting = 61532.18038189 -59910.63387442
entropy T*S EENTRO = 0.00181402
eigenvalues EBANDS = -2438.77280272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65204807 eV
energy without entropy = -415.65386210 energy(sigma->0) = -415.65265275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7053
total energy-change (2. order) : 0.7855775E-02 (-0.8197114E-05)
number of electron 674.0000009 magnetization -0.4510678
augmentation part 200.2779089 magnetization -0.5934575
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.377306 electrons x Angstroem
Tr[quadrupol] -14429.210557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004165 eV
added-field ion interaction -16.683263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50996E+00 rms(broyden)= 0.50996E+00
rms(prec ) = 0.51193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7872
4.7877 2.1924 2.1924 2.1565 1.7474 1.7474 1.4964 1.4964 1.0999 1.0999
1.0641 0.8373 0.8373 0.3734 0.3734 0.1180 0.7226 0.5275 0.5275 0.5926
0.5926 0.5700 0.0336 0.4446 0.1202 0.1202 0.3697 0.3573 0.1695 0.1712
0.1763 0.1818 0.3291 0.2212 0.3046 0.2510 0.2555 0.2555 0.2936 0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.96486497
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403064.10677294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29065443
PAW double counting = 61532.14812445 -59910.60167521
entropy T*S EENTRO = 0.00170422
eigenvalues EBANDS = -2439.66947924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64419230 eV
energy without entropy = -415.64589652 energy(sigma->0) = -415.64476037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12496
total energy-change (2. order) :-0.3615492E-01 (-0.1976397E-03)
number of electron 674.0000009 magnetization -0.4108463
augmentation part 200.2526228 magnetization -0.5049339
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.392571 electrons x Angstroem
Tr[quadrupol] -14429.368991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004509 eV
added-field ion interaction -17.358260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46255E+00 rms(broyden)= 0.46255E+00
rms(prec ) = 0.46365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7584
4.0408 2.0487 2.0487 2.0027 2.0027 1.6896 1.4780 1.4780 1.1041 1.1041
1.0792 0.4340 0.4340 0.2706 0.8275 0.8275 0.7166 0.5397 0.5397 0.5963
0.5963 0.5640 0.0331 0.4502 0.1103 0.1103 0.3652 0.3586 0.3586 0.1820
0.1693 0.1715 0.1765 0.2204 0.2977 0.2977 0.3062 0.2483 0.2560 0.2701
0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.28952368
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403068.63372003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27120901
PAW double counting = 61533.37526360 -59911.82448220
entropy T*S EENTRO = 0.00008002
eigenvalues EBANDS = -2434.48660832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68034722 eV
energy without entropy = -415.68042725 energy(sigma->0) = -415.68037390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15489
total energy-change (2. order) :-0.1052711E+00 (-0.8583397E-03)
number of electron 674.0000009 magnetization -0.3426820
augmentation part 200.2070803 magnetization -0.3265238
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.416875 electrons x Angstroem
Tr[quadrupol] -14429.662359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005084 eV
added-field ion interaction -17.189065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39190E+00 rms(broyden)= 0.39187E+00
rms(prec ) = 0.39287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7699
2.9195 2.9195 2.1364 2.1364 1.9892 1.9892 1.6945 1.3449 1.3449 1.0912
1.0912 1.1012 0.8199 0.8199 0.2084 0.2084 0.7132 0.5653 0.5653 0.5927
0.5927 0.5473 0.0326 0.4996 0.0989 0.0989 0.3631 0.3631 0.3667 0.1677
0.1720 0.1770 0.1826 0.2056 0.2208 0.3112 0.3112 0.3065 0.2903 0.2711
0.2497 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.45814348
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403074.82601781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20252079
PAW double counting = 61531.99499940 -59910.44608616
entropy T*S EENTRO = -0.00242120
eigenvalues EBANDS = -2428.49514384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78561832 eV
energy without entropy = -415.78319712 energy(sigma->0) = -415.78481125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15725
total energy-change (2. order) :-0.1537075E+00 (-0.8598073E-03)
number of electron 674.0000009 magnetization -0.2924852
augmentation part 200.1410044 magnetization -0.1206390
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.441432 electrons x Angstroem
Tr[quadrupol] -14429.908456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005701 eV
added-field ion interaction -18.201624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31916E+00 rms(broyden)= 0.31905E+00
rms(prec ) = 0.32421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8311
4.4455 4.4455 2.1376 2.1376 2.0072 2.0072 1.7709 1.3605 1.3605 1.0914
1.0914 1.0559 0.7859 0.7859 0.6195 0.6195 0.7319 0.1443 0.1443 0.5730
0.5730 0.5224 0.5224 0.0327 0.0541 0.4274 0.1097 0.3416 0.3416 0.3586
0.3675 0.1825 0.1671 0.1671 0.1768 0.1720 0.2209 0.3131 0.3064 0.2892
0.2684 0.2487 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.44496739
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403081.32499907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08870457
PAW double counting = 61531.24908665 -59909.70314430
entropy T*S EENTRO = -0.00407074
eigenvalues EBANDS = -2421.01825732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93932581 eV
energy without entropy = -415.93525507 energy(sigma->0) = -415.93796890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13962
total energy-change (2. order) :-0.7939798E-01 (-0.4546477E-03)
number of electron 674.0000009 magnetization -0.2431203
augmentation part 200.0938135 magnetization 0.0421262
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.456268 electrons x Angstroem
Tr[quadrupol] -14430.114554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006090 eV
added-field ion interaction -17.452035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28520E+00 rms(broyden)= 0.28511E+00
rms(prec ) = 0.29783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8856
5.5364 5.5364 2.1002 2.1002 2.1267 2.1267 1.7109 1.4301 1.4301 1.1264
1.1264 1.0654 0.6888 0.6888 0.1532 0.1532 0.8141 0.7421 0.7421 0.4700
0.4700 0.6122 0.6122 0.5636 0.0341 0.0922 0.0922 0.4081 0.4081 0.3714
0.3581 0.3156 0.3101 0.3089 0.2883 0.2200 0.2651 0.2483 0.2571 0.1820
0.1760 0.1713 0.1670 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.19416758
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403085.09182591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03397128
PAW double counting = 61531.68192676 -59910.13778264
entropy T*S EENTRO = -0.00413137
eigenvalues EBANDS = -2418.02343650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01872380 eV
energy without entropy = -416.01459243 energy(sigma->0) = -416.01734668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12499
total energy-change (2. order) :-0.3657529E-01 (-0.2794237E-03)
number of electron 674.0000009 magnetization 0.2032102
augmentation part 200.1006594 magnetization 0.4764447
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.463329 electrons x Angstroem
Tr[quadrupol] -14430.250541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006280 eV
added-field ion interaction -16.339732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26208E+00 rms(broyden)= 0.26208E+00
rms(prec ) = 0.27461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7377
3.5224 2.4133 2.4133 1.7268 0.8023 0.8023 1.4806 1.2535 1.2535 1.3276
1.0914 0.9653 0.9653 0.8502 0.6228 0.6228 0.5975 0.5975 0.5869 0.0406
0.3628 0.3628 0.1125 0.1125 0.4377 0.4180 0.4180 0.4095 0.1650 0.1687
0.1727 0.1814 0.3219 0.3219 0.3041 0.2357 0.2880 0.2653 0.2653 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.30628010
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403087.18055920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00893811
PAW double counting = 61533.09185096 -59911.54894612
entropy T*S EENTRO = -0.00422432
eigenvalues EBANDS = -2417.05702563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05529909 eV
energy without entropy = -416.05107476 energy(sigma->0) = -416.05389098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17781
total energy-change (2. order) :-0.2954035E+00 (-0.3600396E-01)
number of electron 674.0000009 magnetization 0.1343879
augmentation part 199.8407138 magnetization -0.8142432
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.605085 electrons x Angstroem
Tr[quadrupol] -14430.467231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010711 eV
added-field ion interaction -46.613788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57620E+00 rms(broyden)= 0.57343E+00
rms(prec ) = 0.62589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7849
3.2463 3.2463 3.1272 1.6707 1.6707 1.7423 1.7002 1.2912 1.2912 1.0212
1.0212 1.0539 1.0539 0.7025 0.7025 0.6865 0.6865 0.0782 0.0782 0.0254
0.4710 0.4710 0.0949 0.0949 0.4563 0.4563 0.4191 0.3360 0.3360 0.3522
0.1814 0.1650 0.1686 0.1729 0.2330 0.2955 0.2955 0.2890 0.2761 0.2632
0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.02779292
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403124.68758793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88023438
PAW double counting = 61533.35576076 -59911.81693521
entropy T*S EENTRO = 0.01301097
eigenvalues EBANDS = -2349.45136551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35070259 eV
energy without entropy = -416.36371356 energy(sigma->0) = -416.35503958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14734
total energy-change (2. order) : 0.1816793E+00 (-0.7714470E-03)
number of electron 674.0000009 magnetization 0.1428705
augmentation part 199.8288521 magnetization -0.8159709
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.592648 electrons x Angstroem
Tr[quadrupol] -14429.691253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010275 eV
added-field ion interaction -58.033436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60341E+00 rms(broyden)= 0.60329E+00
rms(prec ) = 0.65646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
3.2710 3.2710 3.1363 1.6559 1.6559 1.7274 1.7274 1.3055 1.3055 1.0236
1.0236 1.0412 1.0412 0.7319 0.7319 0.6439 0.6439 0.1295 0.1295 0.0325
0.4830 0.4830 0.0236 0.4345 0.4345 0.1083 0.4188 0.3750 0.3750 0.3547
0.1360 0.3023 0.3023 0.2841 0.2353 0.2643 0.2643 0.2524 0.1648 0.1776
0.1714 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.60858103
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403120.65021289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94885554
PAW double counting = 61533.60080883 -59912.06100381
entropy T*S EENTRO = 0.01587047
eigenvalues EBANDS = -2341.96030951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16902334 eV
energy without entropy = -416.18489380 energy(sigma->0) = -416.17431349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10591
total energy-change (2. order) : 0.2215334E-01 (-0.5461013E-04)
number of electron 674.0000009 magnetization 0.1514512
augmentation part 199.8325455 magnetization -0.8218869
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.596598 electrons x Angstroem
Tr[quadrupol] -14429.399426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010413 eV
added-field ion interaction -65.540327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60451E+00 rms(broyden)= 0.60450E+00
rms(prec ) = 0.65705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7687
3.1532 3.1532 3.0963 1.8505 1.8505 1.7495 1.7495 1.2797 1.2797 1.0161
1.0161 1.0302 1.0302 0.7262 0.7262 0.6849 0.6849 0.1218 0.1218 0.4650
0.4650 0.3487 0.3487 0.0375 0.0740 0.0740 0.4335 0.4335 0.4029 0.3434
0.3434 0.3532 0.1644 0.1719 0.1682 0.1816 0.2359 0.3042 0.3042 0.2801
0.2862 0.2549 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.10155232
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403120.95709495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96862455
PAW double counting = 61533.75658798 -59912.21645556
entropy T*S EENTRO = 0.01637324
eigenvalues EBANDS = -2334.14484459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14686999 eV
energy without entropy = -416.16324323 energy(sigma->0) = -416.15232774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8272
total energy-change (2. order) : 0.2808884E-02 (-0.1074399E-04)
number of electron 674.0000009 magnetization 0.1257397
augmentation part 199.8279166 magnetization -0.8349969
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.599061 electrons x Angstroem
Tr[quadrupol] -14429.186025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010499 eV
added-field ion interaction -69.385701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60128E+00 rms(broyden)= 0.60128E+00
rms(prec ) = 0.65579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7722
3.3077 3.3077 3.0873 1.9355 1.9355 1.7639 1.7639 1.2659 1.2659 0.9905
0.9905 1.0266 1.0266 0.7168 0.7168 0.3981 0.3981 0.6993 0.6993 0.1739
0.1739 0.0115 0.4818 0.4818 0.0497 0.0888 0.4373 0.4373 0.4102 0.3668
0.3668 0.3440 0.1644 0.1679 0.1800 0.1727 0.2117 0.3133 0.3041 0.2757
0.2757 0.2831 0.2548 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.25609290
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403120.98563783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97341071
PAW double counting = 61533.47773827 -59911.93912556
entropy T*S EENTRO = 0.01580340
eigenvalues EBANDS = -2330.27073001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14406111 eV
energy without entropy = -416.15986451 energy(sigma->0) = -416.14932891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8157
total energy-change (2. order) : 0.3412887E-01 (-0.2823947E-04)
number of electron 674.0000009 magnetization 0.0076889
augmentation part 199.8414704 magnetization -0.9233257
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.594291 electrons x Angstroem
Tr[quadrupol] -14429.040030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010333 eV
added-field ion interaction -70.606377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59107E+00 rms(broyden)= 0.59107E+00
rms(prec ) = 0.64287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7811
3.4547 3.4547 2.5293 2.1598 1.7106 1.7106 1.6348 1.1486 1.1486 0.5931
0.5931 1.0653 0.7873 0.7873 0.8527 0.7012 0.7012 0.6683 0.1913 0.1913
0.0075 0.5144 0.0481 0.0870 0.4148 0.4148 0.4103 0.3510 0.3353 0.3151
0.2911 0.2911 0.2293 0.2293 0.2622 0.2569 0.1937 0.1734 0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.03558338
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403119.72331706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97892798
PAW double counting = 61533.87484986 -59912.33556154
entropy T*S EENTRO = 0.01384901
eigenvalues EBANDS = -2330.28265089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10993224 eV
energy without entropy = -416.12378125 energy(sigma->0) = -416.11454858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15116
total energy-change (2. order) : 0.8643858E-01 (-0.9879912E-03)
number of electron 674.0000009 magnetization -0.3609802
augmentation part 200.1532831 magnetization -0.1986386
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.572041 electrons x Angstroem
Tr[quadrupol] -14428.905732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009573 eV
added-field ion interaction -67.962903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21855E+00 rms(broyden)= 0.21207E+00
rms(prec ) = 0.22059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7678
3.2121 3.2121 2.9565 2.2061 1.6589 1.4832 1.4832 1.4132 1.4132 0.5388
0.5388 0.9872 0.7711 0.7711 0.8781 0.6993 0.6993 0.6660 0.2631 0.2631
0.0100 0.5368 0.0467 0.0815 0.4227 0.4036 0.4036 0.3550 0.3250 0.3115
0.2917 0.2917 0.2798 0.2510 0.2510 0.2346 0.1919 0.1800 0.1619 0.1677
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.67981590
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403114.07173900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02255872
PAW double counting = 61534.80468071 -59913.26709854
entropy T*S EENTRO = -0.00340965
eigenvalues EBANDS = -2338.51668881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02349366 eV
energy without entropy = -416.02008401 energy(sigma->0) = -416.02235711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17413
total energy-change (2. order) :-0.1223400E+00 (-0.1095359E-01)
number of electron 674.0000009 magnetization -0.7022253
augmentation part 199.8544545 magnetization 0.1862519
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.507149 electrons x Angstroem
Tr[quadrupol] -14429.467317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007525 eV
added-field ion interaction -40.582306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43015E+00 rms(broyden)= 0.42809E+00
rms(prec ) = 0.48936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
3.6679 3.6679 2.5896 2.5896 1.5556 1.5556 1.6979 1.3166 1.3166 0.6219
0.6219 0.9935 0.6539 0.6539 0.7204 0.7204 0.7691 0.7691 0.6110 0.6110
0.1226 0.1226 0.0162 0.0413 0.0790 0.4318 0.4318 0.3929 0.1669 0.1669
0.1749 0.1915 0.2108 0.2108 0.3667 0.3114 0.3114 0.3282 0.3205 0.2558
0.2875 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.06246187
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403097.77528476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96954858
PAW double counting = 61537.61495752 -59916.08184577
entropy T*S EENTRO = 0.01063143
eigenvalues EBANDS = -2382.27468951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14583364 eV
energy without entropy = -416.15646506 energy(sigma->0) = -416.14937744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17399
total energy-change (2. order) : 0.2056010E+00 (-0.8296982E-02)
number of electron 674.0000009 magnetization -0.8360670
augmentation part 200.0517256 magnetization -0.3666067
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.423702 electrons x Angstroem
Tr[quadrupol] -14428.335841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005252 eV
added-field ion interaction -42.753996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26152E+00 rms(broyden)= 0.26110E+00
rms(prec ) = 0.28348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7832
3.7052 3.7052 2.6175 2.6175 1.7100 1.5870 1.5870 1.3066 1.3066 1.0779
0.5803 0.5803 0.8548 0.7743 0.7743 0.5912 0.5912 0.6524 0.6524 0.6463
0.1734 0.1734 0.0121 0.0501 0.4522 0.4522 0.0788 0.3947 0.3947 0.3858
0.2479 0.2479 0.3350 0.3144 0.3144 0.2892 0.2570 0.2664 0.2211 0.1907
0.1741 0.1666 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.89304436
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403076.69663902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08930958
PAW double counting = 61541.52870130 -59919.99301278
entropy T*S EENTRO = -0.00308363
eigenvalues EBANDS = -2401.08693947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94023264 eV
energy without entropy = -415.93714901 energy(sigma->0) = -415.93920477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14965
total energy-change (2. order) : 0.1034129E-02 (-0.4664748E-03)
number of electron 674.0000009 magnetization -0.9752528
augmentation part 200.1880309 magnetization -0.8070613
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.399128 electrons x Angstroem
Tr[quadrupol] -14428.766439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004660 eV
added-field ion interaction -28.365825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33330E+00 rms(broyden)= 0.33271E+00
rms(prec ) = 0.33411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7604
3.7008 2.6874 2.6874 2.4125 1.5676 1.5676 1.6062 1.4089 1.4089 0.7657
0.7657 1.0260 1.0260 0.4205 0.4205 0.7641 0.7641 0.6839 0.6839 0.6453
0.2435 0.2435 0.5619 0.5619 0.0118 0.0518 0.0794 0.4064 0.4064 0.4081
0.3349 0.3209 0.3209 0.2503 0.2503 0.2890 0.2622 0.2622 0.2584 0.2214
0.1885 0.1665 0.1728 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.28180677
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403070.06492221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06767508
PAW double counting = 61542.68638458 -59921.14946320
entropy T*S EENTRO = -0.00325482
eigenvalues EBANDS = -2422.08581172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93919851 eV
energy without entropy = -415.93594369 energy(sigma->0) = -415.93811357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14789
total energy-change (2. order) : 0.3925594E-01 (-0.6677548E-03)
number of electron 674.0000009 magnetization -1.2088604
augmentation part 200.0581408 magnetization -0.7262119
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.394415 electrons x Angstroem
Tr[quadrupol] -14428.907975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004551 eV
added-field ion interaction -22.146936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29499E+00 rms(broyden)= 0.29470E+00
rms(prec ) = 0.31422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7473
4.0705 3.1723 3.1723 1.4003 1.4003 1.3713 1.3713 0.7842 0.7842 1.0284
1.0284 0.9108 0.8273 0.8273 0.4782 0.4782 0.6464 0.6464 0.2216 0.2216
0.5268 0.0118 0.4639 0.4290 0.0489 0.0681 0.3579 0.3285 0.3285 0.3029
0.2957 0.2747 0.2567 0.2567 0.2238 0.1923 0.1740 0.1740 0.1679 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.50080554
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403066.67767488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08315868
PAW double counting = 61541.86148093 -59920.32357296
entropy T*S EENTRO = -0.00323089
eigenvalues EBANDS = -2431.66929601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89994257 eV
energy without entropy = -415.89671169 energy(sigma->0) = -415.89886561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16936
total energy-change (2. order) : 0.1765869E+00 (-0.4880676E-02)
number of electron 674.0000009 magnetization -1.3505091
augmentation part 200.0194398 magnetization -0.7562026
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.349236 electrons x Angstroem
Tr[quadrupol] -14428.518680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003568 eV
added-field ion interaction -17.526096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34397E+00 rms(broyden)= 0.34385E+00
rms(prec ) = 0.36931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7695
4.0831 3.6365 3.6365 1.4758 1.4758 1.3650 1.3650 0.9155 0.9155 1.0252
1.0252 0.5236 0.5236 0.8985 0.7771 0.7771 0.6723 0.6723 0.1575 0.1575
0.5377 0.0133 0.4514 0.4514 0.0487 0.0655 0.3827 0.3493 0.3493 0.3247
0.3016 0.2936 0.2714 0.2714 0.2440 0.1678 0.1678 0.1797 0.1869 0.1919
0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.12262810
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403054.40451030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16525181
PAW double counting = 61543.45668822 -59921.90803544
entropy T*S EENTRO = -0.00122921
eigenvalues EBANDS = -2448.48253588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72335569 eV
energy without entropy = -415.72212648 energy(sigma->0) = -415.72294596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15178
total energy-change (2. order) : 0.7362203E-01 (-0.1003949E-02)
number of electron 674.0000009 magnetization -1.6566035
augmentation part 200.0460804 magnetization -1.1122928
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.325245 electrons x Angstroem
Tr[quadrupol] -14427.660384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003095 eV
added-field ion interaction -27.967071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38541E+00 rms(broyden)= 0.38541E+00
rms(prec ) = 0.40307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7414
4.7805 2.6978 2.6978 1.4784 1.4784 1.3444 1.3444 0.9629 0.9629 1.0783
1.0783 0.9005 0.8527 0.8527 0.3884 0.3884 0.3001 0.3001 0.5965 0.5965
0.5749 0.5749 0.0145 0.5112 0.0516 0.0643 0.4147 0.3731 0.3731 0.2541
0.2541 0.3268 0.3173 0.3020 0.2840 0.2504 0.2247 0.1669 0.1687 0.1843
0.1843 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.68212635
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403047.10198224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17609209
PAW double counting = 61542.97738614 -59921.42618449
entropy T*S EENTRO = -0.00218212
eigenvalues EBANDS = -2445.28337641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64973366 eV
energy without entropy = -415.64755154 energy(sigma->0) = -415.64900629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17225
total energy-change (2. order) : 0.3510597E+00 (-0.8793831E-02)
number of electron 674.0000009 magnetization -1.7676000
augmentation part 200.0768048 magnetization -1.2621577
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.269172 electrons x Angstroem
Tr[quadrupol] -14426.843627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002120 eV
added-field ion interaction -27.964129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48997E+00 rms(broyden)= 0.48996E+00
rms(prec ) = 0.50049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
5.3635 3.1513 1.5692 1.5692 1.4890 1.4890 1.4031 1.4031 0.7125 0.7125
1.0758 1.0758 0.8096 0.8096 0.8702 0.8702 0.8708 0.6228 0.6228 0.0923
0.0141 0.4990 0.4225 0.4225 0.2025 0.2025 0.0509 0.0745 0.4198 0.3509
0.3509 0.1660 0.1710 0.1919 0.1919 0.1831 0.3313 0.3189 0.2933 0.2933
0.2251 0.2567 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.68604407
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403030.78533212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31254116
PAW double counting = 61542.91151584 -59921.35022208
entropy T*S EENTRO = -0.00280618
eigenvalues EBANDS = -2461.39880171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29867400 eV
energy without entropy = -415.29586782 energy(sigma->0) = -415.29773861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15469
total energy-change (2. order) : 0.1927773E+00 (-0.3184782E-02)
number of electron 674.0000009 magnetization -1.7806585
augmentation part 200.0630427 magnetization -1.2320521
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.249063 electrons x Angstroem
Tr[quadrupol] -14427.065641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001815 eV
added-field ion interaction -18.443915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51954E+00 rms(broyden)= 0.51954E+00
rms(prec ) = 0.53145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7992
5.0696 4.1652 2.6091 2.6091 1.3403 1.3403 1.4127 1.1043 1.1043 0.6747
0.6747 0.9775 0.9775 1.0565 0.8588 0.8588 0.8601 0.6108 0.6108 0.0308
0.5213 0.5213 0.0014 0.1495 0.1495 0.0522 0.4512 0.4053 0.1086 0.3593
0.3593 0.3355 0.3175 0.2666 0.2666 0.2845 0.2845 0.2500 0.2253 0.1962
0.1962 0.1657 0.1819 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.20656236
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403025.50247685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38671262
PAW double counting = 61542.78684159 -59921.22179171
entropy T*S EENTRO = -0.00214332
eigenvalues EBANDS = -2476.08798843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10589672 eV
energy without entropy = -415.10375341 energy(sigma->0) = -415.10518228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10409
total energy-change (2. order) : 0.2490045E-01 (-0.2704022E-03)
number of electron 674.0000009 magnetization -1.8408438
augmentation part 200.0280328 magnetization -1.2104325
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.248801 electrons x Angstroem
Tr[quadrupol] -14426.739759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001811 eV
added-field ion interaction -24.363167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50845E+00 rms(broyden)= 0.50843E+00
rms(prec ) = 0.52604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7399
4.2390 3.1621 2.3545 2.3545 1.3757 1.3757 1.2484 1.2484 1.0822 0.6611
0.6611 0.7862 0.7862 0.7073 0.7073 0.7426 0.5465 0.5465 0.0396 0.0295
0.0295 0.2090 0.2090 0.4924 0.0646 0.4347 0.1460 0.1657 0.1701 0.1814
0.2037 0.2037 0.3362 0.3362 0.3317 0.3049 0.3049 0.2532 0.2846 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.28731484
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403025.16414979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39115409
PAW double counting = 61542.87119885 -59921.30602337
entropy T*S EENTRO = -0.00036822
eigenvalues EBANDS = -2470.48850969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08099628 eV
energy without entropy = -415.08062806 energy(sigma->0) = -415.08087354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13918
total energy-change (2. order) : 0.1269983E+00 (-0.1202977E-02)
number of electron 674.0000009 magnetization -1.8296524
augmentation part 200.0934974 magnetization -1.3476687
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.235385 electrons x Angstroem
Tr[quadrupol] -14426.514292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001621 eV
added-field ion interaction -25.858656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57187E+00 rms(broyden)= 0.57183E+00
rms(prec ) = 0.57944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
4.2397 2.8565 2.8592 2.8592 1.3259 1.3259 1.1908 1.1908 1.0783 0.7087
0.7087 0.8343 0.8343 0.8191 0.6525 0.6525 0.6030 0.6030 0.4994 0.2312
0.2312 0.0415 0.0052 0.0243 0.0243 0.4447 0.3411 0.3411 0.3316 0.3169
0.3169 0.2895 0.2717 0.1434 0.2523 0.2298 0.1888 0.1888 0.1656 0.1694
0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.79201606
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403021.32029523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43918713
PAW double counting = 61542.59024769 -59921.02238320
entropy T*S EENTRO = -0.00316412
eigenvalues EBANDS = -2472.75799328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95399794 eV
energy without entropy = -414.95083383 energy(sigma->0) = -414.95294324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9247
total energy-change (2. order) : 0.1132602E-01 (-0.4997679E-04)
number of electron 674.0000009 magnetization -1.7547200
augmentation part 200.0881345 magnetization -1.2608751
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.236880 electrons x Angstroem
Tr[quadrupol] -14426.879816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001642 eV
added-field ion interaction -18.955275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56371E+00 rms(broyden)= 0.56371E+00
rms(prec ) = 0.57193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
4.2427 3.4845 3.4845 3.2933 1.3099 1.3099 0.8738 0.8738 1.0725 0.9734
0.9734 1.0040 0.7717 0.7717 0.7247 0.5963 0.5963 0.5802 0.2573 0.2573
0.0463 0.0262 0.0262 0.4688 0.4688 0.0483 0.3471 0.3471 0.3333 0.3333
0.1432 0.2526 0.2526 0.1661 0.1692 0.1995 0.1995 0.1837 0.2511 0.2705
0.2920 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.69537622
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403022.01597750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45399957
PAW double counting = 61542.61696690 -59921.05005831
entropy T*S EENTRO = -0.00301889
eigenvalues EBANDS = -2478.96834693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94267192 eV
energy without entropy = -414.93965302 energy(sigma->0) = -414.94166562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13702
total energy-change (2. order) :-0.1566100E+00 (-0.1828943E-02)
number of electron 674.0000009 magnetization -1.7432966
augmentation part 200.0481052 magnetization -1.1648629
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.254949 electrons x Angstroem
Tr[quadrupol] -14427.273944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001902 eV
added-field ion interaction -15.837059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51356E+00 rms(broyden)= 0.51354E+00
rms(prec ) = 0.52797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7696
4.2712 3.4763 3.4190 3.4190 1.4317 1.4317 0.8851 0.8851 1.0154 1.0154
0.9782 0.9782 0.7114 0.7114 0.7212 0.2953 0.2953 0.5914 0.5914 0.0497
0.5762 0.0206 0.0389 0.0389 0.4739 0.4282 0.4282 0.2201 0.2201 0.3150
0.3150 0.3372 0.3372 0.2986 0.2862 0.2687 0.2441 0.2154 0.1627 0.1627
0.1672 0.1776 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.81333159
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403026.43082481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39669561
PAW double counting = 61542.46074579 -59920.89594133
entropy T*S EENTRO = -0.00159033
eigenvalues EBANDS = -2477.77008545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09928192 eV
energy without entropy = -415.09769159 energy(sigma->0) = -415.09875181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9957
total energy-change (2. order) :-0.4164283E-01 (-0.1014728E-03)
number of electron 674.0000009 magnetization -1.7552053
augmentation part 200.0358509 magnetization -1.1495815
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.256233 electrons x Angstroem
Tr[quadrupol] -14426.891446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001921 eV
added-field ion interaction -23.561937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50379E+00 rms(broyden)= 0.50378E+00
rms(prec ) = 0.52028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7748
3.4239 4.1646 3.7147 3.7147 1.4804 1.4804 0.8862 0.8862 1.0141 1.0141
0.9514 0.9514 0.7463 0.7463 0.7270 0.5948 0.5948 0.2960 0.2960 0.0427
0.0333 0.0333 0.5752 0.5199 0.0507 0.3388 0.3388 0.3990 0.3990 0.2690
0.2690 0.1466 0.1670 0.1670 0.1781 0.1996 0.1996 0.3381 0.3381 0.3174
0.2457 0.2927 0.2810 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.08843500
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403027.04613780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37460882
PAW double counting = 61542.22081324 -59920.65607929
entropy T*S EENTRO = -0.00097046
eigenvalues EBANDS = -2469.44998126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14092475 eV
energy without entropy = -415.13995429 energy(sigma->0) = -415.14060126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8103
total energy-change (2. order) : 0.1122618E-01 (-0.3797722E-04)
number of electron 674.0000009 magnetization -1.3313829
augmentation part 200.0372665 magnetization -0.7279641
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.255719 electrons x Angstroem
Tr[quadrupol] -14426.664870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001913 eV
added-field ion interaction -27.329510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50872E+00 rms(broyden)= 0.50872E+00
rms(prec ) = 0.52505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7374
6.2275 3.7211 1.6730 1.6730 0.8797 0.8797 1.1615 0.9126 0.9126 0.9343
0.8252 0.8252 0.7543 0.6831 0.6831 0.5647 0.5647 0.5586 0.4588 0.0049
0.0486 0.0486 0.2004 0.2004 0.3290 0.3290 0.3457 0.3252 0.3252 0.2913
0.2913 0.2715 0.2479 0.2479 0.2163 0.1979 0.1869 0.1585 0.1690 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.32086932
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403026.32347509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37674974
PAW double counting = 61541.90749609 -59920.34230767
entropy T*S EENTRO = -0.00103017
eigenvalues EBANDS = -2466.39638779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12969857 eV
energy without entropy = -415.12866839 energy(sigma->0) = -415.12935518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17480
total energy-change (2. order) :-0.3471534E+00 (-0.8495368E-02)
number of electron 674.0000009 magnetization -1.3635062
augmentation part 199.8793293 magnetization -0.4306487
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.341158 electrons x Angstroem
Tr[quadrupol] -14427.586519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003405 eV
added-field ion interaction -27.299652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39593E+00 rms(broyden)= 0.39555E+00
rms(prec ) = 0.46275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7416
6.8083 3.9227 1.6787 1.6787 0.7969 0.7969 1.1940 0.8950 0.8950 0.8376
0.8376 0.9028 0.7592 0.6915 0.6915 0.5682 0.5682 0.5585 0.2827 0.2827
0.0046 0.0354 0.4609 0.0908 0.0908 0.3425 0.3425 0.3500 0.3273 0.2701
0.2701 0.1832 0.1832 0.1663 0.1663 0.1833 0.2095 0.2956 0.2822 0.2441
0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.34923560
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403047.28989698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28826558
PAW double counting = 61540.74770838 -59919.19799748
entropy T*S EENTRO = 0.01051855
eigenvalues EBANDS = -2445.71307260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47685195 eV
energy without entropy = -415.48737050 energy(sigma->0) = -415.48035813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14127
total energy-change (2. order) : 0.6512721E-01 (-0.5758880E-03)
number of electron 674.0000009 magnetization -1.2660983
augmentation part 199.8795720 magnetization -0.3361489
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.329764 electrons x Angstroem
Tr[quadrupol] -14427.209819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003181 eV
added-field ion interaction -33.275165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39827E+00 rms(broyden)= 0.39826E+00
rms(prec ) = 0.46081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
6.8693 3.6197 1.5993 1.5993 0.7814 0.7814 1.3818 0.9212 0.9212 0.8366
0.8366 0.8125 0.8125 0.7480 0.7480 0.3831 0.3831 0.5715 0.5715 0.5709
0.0769 0.0769 0.0024 0.0329 0.4637 0.3963 0.3397 0.3397 0.1814 0.1814
0.1674 0.1674 0.1819 0.2071 0.3258 0.3258 0.3143 0.2753 0.2637 0.2562
0.2455 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.37394569
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403045.87628624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31797245
PAW double counting = 61540.14296081 -59918.58920131
entropy T*S EENTRO = 0.01078036
eigenvalues EBANDS = -2441.12028352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41172474 eV
energy without entropy = -415.42250510 energy(sigma->0) = -415.41531820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15363
total energy-change (2. order) :-0.1847696E+00 (-0.4092228E-02)
number of electron 674.0000009 magnetization -1.0688454
augmentation part 199.8729139 magnetization -0.1423607
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.348970 electrons x Angstroem
Tr[quadrupol] -14427.227584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003563 eV
added-field ion interaction -39.377961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38156E+00 rms(broyden)= 0.38155E+00
rms(prec ) = 0.44582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7410
6.6514 3.6536 1.8261 1.4961 1.4961 0.9487 0.9487 0.8705 0.8705 0.9090
0.9090 0.8808 0.8808 0.7224 0.7224 0.4495 0.4495 0.5679 0.5679 0.5625
0.0043 0.0937 0.0937 0.4897 0.0368 0.3756 0.3756 0.3866 0.3514 0.1724
0.1724 0.1673 0.1673 0.1925 0.1925 0.2064 0.3331 0.2468 0.2550 0.3072
0.2780 0.2963 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.27076899
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403051.62926088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24897832
PAW double counting = 61538.40732579 -59916.85493349
entropy T*S EENTRO = 0.01087240
eigenvalues EBANDS = -2429.37863246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59649431 eV
energy without entropy = -415.60736671 energy(sigma->0) = -415.60011844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16790
total energy-change (2. order) :-0.2616115E+00 (-0.6694432E-02)
number of electron 674.0000009 magnetization -0.8898555
augmentation part 199.8626077 magnetization 0.0315195
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.381625 electrons x Angstroem
Tr[quadrupol] -14427.420912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004261 eV
added-field ion interaction -44.201399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36269E+00 rms(broyden)= 0.36269E+00
rms(prec ) = 0.42992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
6.6468 3.7271 2.2916 1.4066 1.4066 0.8370 0.8370 1.2624 0.8940 0.8940
0.8928 0.8928 0.8706 0.5461 0.5461 0.7039 0.7039 0.5489 0.5489 0.5723
0.0041 0.4981 0.0364 0.1067 0.1067 0.3939 0.3939 0.3979 0.3523 0.1554
0.1554 0.1665 0.1762 0.1762 0.3327 0.2056 0.2396 0.2396 0.2436 0.2581
0.2991 0.2872 0.2831 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.44663256
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403060.96822061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12361057
PAW double counting = 61535.93198598 -59914.38421483
entropy T*S EENTRO = 0.01120756
eigenvalues EBANDS = -2415.34749410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85810584 eV
energy without entropy = -415.86931341 energy(sigma->0) = -415.86184170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15936
total energy-change (2. order) :-0.1396571E+00 (-0.3298804E-02)
number of electron 674.0000009 magnetization -0.8059479
augmentation part 199.8504895 magnetization 0.1191782
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.400067 electrons x Angstroem
Tr[quadrupol] -14427.484528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004682 eV
added-field ion interaction -47.531103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36410E+00 rms(broyden)= 0.36410E+00
rms(prec ) = 0.43310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7180
6.0700 2.6930 2.1152 1.5465 1.5465 0.7563 0.7563 0.8116 0.8116 0.9718
0.9718 0.8194 0.6837 0.6837 0.4587 0.4587 0.5786 0.4482 0.4482 0.5260
0.0997 0.0997 0.0082 0.0346 0.3864 0.3864 0.3957 0.1645 0.1706 0.1706
0.1930 0.2000 0.3337 0.2266 0.3037 0.3037 0.3067 0.2671 0.2671 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.11650659
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403066.21656800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03417155
PAW double counting = 61534.31372229 -59912.76810772
entropy T*S EENTRO = 0.01321441
eigenvalues EBANDS = -2406.81908905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99776292 eV
energy without entropy = -416.01097732 energy(sigma->0) = -416.00216772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14070
total energy-change (2. order) :-0.4500021E-01 (-0.1056104E-02)
number of electron 674.0000009 magnetization -0.6875283
augmentation part 199.8692211 magnetization 0.1874908
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.409529 electrons x Angstroem
Tr[quadrupol] -14427.559238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004907 eV
added-field ion interaction -48.655158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34375E+00 rms(broyden)= 0.34374E+00
rms(prec ) = 0.40873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
6.1793 2.6391 2.1855 1.4847 1.4847 0.8874 0.8874 0.9688 0.9688 0.8046
0.8046 0.8332 0.6973 0.6973 0.5901 0.5636 0.5636 0.4575 0.4575 0.0072
0.0865 0.0865 0.0350 0.4126 0.4126 0.3967 0.3859 0.3490 0.1659 0.1723
0.1880 0.1880 0.2023 0.2278 0.3219 0.2469 0.2615 0.2615 0.3090 0.2970
0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.99222759
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403068.85285554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99590429
PAW double counting = 61534.43445350 -59912.88832460
entropy T*S EENTRO = 0.01040312
eigenvalues EBANDS = -2403.06295850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04276313 eV
energy without entropy = -416.05316624 energy(sigma->0) = -416.04623083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14309
total energy-change (2. order) :-0.5483531E-01 (-0.1101847E-02)
number of electron 674.0000009 magnetization -0.4552646
augmentation part 199.9933162 magnetization 0.1154238
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.422796 electrons x Angstroem
Tr[quadrupol] -14427.656695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005230 eV
added-field ion interaction -50.231422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22601E+00 rms(broyden)= 0.22526E+00
rms(prec ) = 0.26457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7444
7.3736 2.6410 2.4460 1.3549 1.3549 0.7776 0.7776 1.0122 1.0122 0.7903
0.7903 0.9141 0.6382 0.6382 0.7401 0.7401 0.5905 0.5713 0.5713 0.0784
0.0784 0.0089 0.0357 0.3625 0.3625 0.4187 0.4111 0.1658 0.1805 0.1805
0.1735 0.2057 0.3442 0.2259 0.3324 0.3105 0.3052 0.2441 0.2815 0.2815
0.2753 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.41564068
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403072.68412232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95917347
PAW double counting = 61535.30486432 -59913.75914382
entropy T*S EENTRO = -0.00113429
eigenvalues EBANDS = -2397.66126349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09759843 eV
energy without entropy = -416.09646414 energy(sigma->0) = -416.09722034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16126
total energy-change (2. order) :-0.1020092E+00 (-0.3143371E-02)
number of electron 674.0000009 magnetization -0.1818659
augmentation part 200.2000901 magnetization -0.1151282
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.453610 electrons x Angstroem
Tr[quadrupol] -14427.857727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006020 eV
added-field ion interaction -53.892367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19108E+00 rms(broyden)= 0.18818E+00
rms(prec ) = 0.18831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7285
6.4724 2.8133 2.5654 1.4287 1.4287 0.8906 0.8906 0.8236 0.8236 0.7031
0.7031 0.9097 0.9097 0.8542 0.8023 0.8023 0.0714 0.0714 0.0088 0.5906
0.5488 0.5488 0.0391 0.3476 0.3476 0.4309 0.4195 0.3326 0.3326 0.3442
0.3142 0.3077 0.3077 0.2778 0.2636 0.2498 0.2439 0.2157 0.1633 0.1976
0.1758 0.1758 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.75390619
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403081.06342650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90358190
PAW double counting = 61537.19596915 -59915.65150913
entropy T*S EENTRO = -0.00145137
eigenvalues EBANDS = -2385.66506488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19960764 eV
energy without entropy = -416.19815627 energy(sigma->0) = -416.19912385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16827
total energy-change (2. order) :-0.9478582E-01 (-0.4955498E-02)
number of electron 674.0000009 magnetization -0.1004324
augmentation part 200.2274992 magnetization -0.1175858
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.500990 electrons x Angstroem
Tr[quadrupol] -14428.161720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007343 eV
added-field ion interaction -59.521513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11574E+00 rms(broyden)= 0.11515E+00
rms(prec ) = 0.11610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6918
4.0793 3.7340 2.5727 1.0900 1.0900 1.4039 1.4039 0.8382 0.8382 0.7209
0.7209 0.9191 0.9191 0.8282 0.8282 0.8400 0.0604 0.0604 0.5946 0.5553
0.5553 0.0065 0.0623 0.0623 0.3132 0.3132 0.4345 0.4178 0.4178 0.1662
0.1760 0.1760 0.1850 0.3323 0.3323 0.2107 0.2222 0.2466 0.2656 0.2656
0.3158 0.2954 0.2954 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.12343686
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403093.49023543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84724708
PAW double counting = 61537.50472254 -59915.96327421
entropy T*S EENTRO = 0.00075558
eigenvalues EBANDS = -2367.64543289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29439346 eV
energy without entropy = -416.29514904 energy(sigma->0) = -416.29464532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14195
total energy-change (2. order) :-0.8511215E-02 (-0.5084733E-03)
number of electron 674.0000009 magnetization -0.0108787
augmentation part 200.2209837 magnetization -0.0184131
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.511422 electrons x Angstroem
Tr[quadrupol] -14429.341867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007652 eV
added-field ion interaction -39.398311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78161E-01 rms(broyden)= 0.78137E-01
rms(prec ) = 0.79091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6528
2.3171 2.3171 2.3314 2.3314 1.8874 1.0945 1.0945 1.1712 0.7779 0.7779
0.8205 0.6106 0.6106 0.3869 0.3869 0.6247 0.5511 0.5511 0.0460 0.0460
0.5390 0.0204 0.4528 0.4528 0.0684 0.4003 0.3234 0.3234 0.3169 0.3169
0.2032 0.2032 0.1693 0.1693 0.1767 0.1914 0.2756 0.2756 0.2488 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.24632968
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403097.30369980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84178462
PAW double counting = 61537.79584733 -59916.25539616
entropy T*S EENTRO = -0.00020681
eigenvalues EBANDS = -2383.95595055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30290467 eV
energy without entropy = -416.30269786 energy(sigma->0) = -416.30283573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12394
total energy-change (2. order) :-0.1137019E-01 (-0.2067259E-03)
number of electron 674.0000009 magnetization 0.0169880
augmentation part 200.2170521 magnetization 0.0049295
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.522228 electrons x Angstroem
Tr[quadrupol] -14430.003517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007979 eV
added-field ion interaction -29.323839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54937E-01 rms(broyden)= 0.54936E-01
rms(prec ) = 0.56180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6502
2.1787 2.1787 2.3721 2.3721 1.9391 1.0478 1.0478 1.1430 0.6085 0.6085
0.8714 0.7709 0.7709 0.5604 0.5604 0.0576 0.0576 0.5963 0.5963 0.5643
0.5643 0.0196 0.0465 0.4617 0.3743 0.3743 0.4139 0.3758 0.3503 0.1657
0.1711 0.1777 0.1886 0.1886 0.3033 0.3033 0.2444 0.2444 0.2477 0.2779
0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.32047478
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403100.72378398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83241675
PAW double counting = 61538.23585426 -59916.69649166
entropy T*S EENTRO = -0.00043687
eigenvalues EBANDS = -2390.61069517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31427486 eV
energy without entropy = -416.31383799 energy(sigma->0) = -416.31412924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.8973205E-02 (-0.5829358E-04)
number of electron 674.0000009 magnetization 0.0508447
augmentation part 200.2141683 magnetization 0.0410736
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.528871 electrons x Angstroem
Tr[quadrupol] -14430.355833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008183 eV
added-field ion interaction -23.384989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41057E-01 rms(broyden)= 0.41056E-01
rms(prec ) = 0.41906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6759
3.8111 1.5336 2.1093 2.1093 1.2213 1.5044 1.5044 1.1386 1.1386 0.7552
0.7552 0.8425 0.8425 0.7261 0.5766 0.5766 0.0663 0.0663 0.6103 0.0161
0.0403 0.5582 0.4933 0.4933 0.3659 0.3659 0.4129 0.3561 0.3561 0.1657
0.1712 0.1807 0.1807 0.1883 0.3110 0.3110 0.2826 0.2826 0.2201 0.2423
0.2423 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.25912055
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403102.06217766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82706710
PAW double counting = 61538.74227049 -59917.20364183
entropy T*S EENTRO = -0.00071401
eigenvalues EBANDS = -2395.21355971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32324807 eV
energy without entropy = -416.32253406 energy(sigma->0) = -416.32301006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12153
total energy-change (2. order) :-0.2784828E-01 (-0.1079919E-03)
number of electron 674.0000009 magnetization 0.0267979
augmentation part 200.2102860 magnetization 0.0176396
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.538453 electrons x Angstroem
Tr[quadrupol] -14429.354525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008482 eV
added-field ion interaction -43.087250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25918E-01 rms(broyden)= 0.25917E-01
rms(prec ) = 0.26846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7033
4.6552 2.2144 2.2714 2.2714 1.5491 1.5491 0.6320 1.2054 0.9807 0.9188
0.9188 0.7445 0.7445 0.7050 0.7050 0.0673 0.0673 0.4138 0.4138 0.5270
0.5270 0.5550 0.5294 0.5294 0.0128 0.0420 0.4155 0.3860 0.3419 0.3419
0.3108 0.3108 0.2944 0.1657 0.1710 0.1772 0.1772 0.1876 0.2037 0.2665
0.2614 0.2392 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.55656044
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403102.74340521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80613488
PAW double counting = 61540.70638695 -59919.16972658
entropy T*S EENTRO = -0.00109456
eigenvalues EBANDS = -2374.83433926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35109634 eV
energy without entropy = -416.35000178 energy(sigma->0) = -416.35073149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11078
total energy-change (2. order) :-0.3160722E-01 (-0.4524668E-04)
number of electron 674.0000009 magnetization -0.1020210
augmentation part 200.2103538 magnetization -0.1084241
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.538815 electrons x Angstroem
Tr[quadrupol] -14428.776775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008494 eV
added-field ion interaction -52.761950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25887E-01 rms(broyden)= 0.25885E-01
rms(prec ) = 0.27153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
5.0212 2.1910 2.4279 2.4279 1.3526 1.3526 0.7253 1.3182 1.1119 1.1119
1.0238 0.6603 0.6603 0.7165 0.6275 0.6275 0.6555 0.5621 0.5621 0.0709
0.0709 0.5252 0.5252 0.0126 0.0423 0.4526 0.4154 0.4154 0.3427 0.3427
0.2846 0.2846 0.3099 0.3099 0.1657 0.1725 0.1758 0.1758 0.2004 0.1875
0.2421 0.2421 0.2689 0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.88184900
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403101.64370943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77384451
PAW double counting = 61542.37902184 -59920.84065632
entropy T*S EENTRO = -0.00099619
eigenvalues EBANDS = -2366.26044399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38270356 eV
energy without entropy = -416.38170737 energy(sigma->0) = -416.38237150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13240
total energy-change (2. order) :-0.1321680E-01 (-0.4446848E-03)
number of electron 674.0000009 magnetization -0.1728677
augmentation part 200.2186512 magnetization -0.1842890
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.522894 electrons x Angstroem
Tr[quadrupol] -14428.602658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007999 eV
added-field ion interaction -51.202949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55768E-01 rms(broyden)= 0.55763E-01
rms(prec ) = 0.56546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6866
4.6096 1.8295 1.8295 1.8625 0.9731 0.9731 1.3956 1.3956 0.9401 0.9401
0.8798 0.7497 0.7497 0.7171 0.5920 0.5920 0.0539 0.0539 0.5581 0.4832
0.4832 0.0202 0.0379 0.4597 0.3969 0.3969 0.3643 0.2806 0.2806 0.3313
0.3127 0.2453 0.2453 0.2652 0.2652 0.1997 0.1908 0.1662 0.1726 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.44134427
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403096.86952749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75405335
PAW double counting = 61541.96680060 -59920.42416001
entropy T*S EENTRO = 0.00028195
eigenvalues EBANDS = -2372.59310003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39592036 eV
energy without entropy = -416.39620231 energy(sigma->0) = -416.39601434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) : 0.8762649E-02 (-0.1921423E-03)
number of electron 674.0000009 magnetization -0.2383630
augmentation part 200.2230700 magnetization -0.2570568
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.514395 electrons x Angstroem
Tr[quadrupol] -14428.536474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007741 eV
added-field ion interaction -50.370760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81505E-01 rms(broyden)= 0.81503E-01
rms(prec ) = 0.82272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
4.5930 3.0106 1.2606 1.2606 1.7326 1.7326 1.3734 1.3734 0.9082 0.9082
1.1110 0.8190 0.6291 0.6291 0.6109 0.6109 0.0560 0.0560 0.5698 0.0167
0.0452 0.4565 0.4565 0.4700 0.4040 0.4040 0.3567 0.3567 0.2218 0.2218
0.1657 0.1719 0.1719 0.3119 0.1984 0.2273 0.2548 0.2548 0.2840 0.2692
0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.27379181
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403094.59407267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75630470
PAW double counting = 61540.79771498 -59919.25297589
entropy T*S EENTRO = 0.00115457
eigenvalues EBANDS = -2375.69746222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38715771 eV
energy without entropy = -416.38831229 energy(sigma->0) = -416.38754257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11114
total energy-change (2. order) : 0.7607041E-02 (-0.1608211E-03)
number of electron 674.0000009 magnetization -0.2905382
augmentation part 200.1915388 magnetization -0.2321883
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.509600 electrons x Angstroem
Tr[quadrupol] -14428.706661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007597 eV
added-field ion interaction -45.339819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70395E-01 rms(broyden)= 0.70266E-01
rms(prec ) = 0.71396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
4.5850 3.7066 1.5087 1.5087 1.4392 1.4392 1.4270 1.4270 1.2661 0.9059
0.9059 0.8185 0.6503 0.6503 0.6955 0.6037 0.6037 0.0509 0.0509 0.0099
0.0628 0.4593 0.4593 0.4674 0.4001 0.4001 0.4096 0.1982 0.1982 0.3608
0.3472 0.1657 0.1714 0.1714 0.2013 0.3063 0.2275 0.2622 0.2622 0.2836
0.2589 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.30487570
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403093.13230290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75651337
PAW double counting = 61540.15800157 -59918.61152164
entropy T*S EENTRO = -0.00137538
eigenvalues EBANDS = -2382.18212840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37955067 eV
energy without entropy = -416.37817529 energy(sigma->0) = -416.37909221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11718
total energy-change (2. order) : 0.1215734E-01 (-0.1560704E-03)
number of electron 674.0000009 magnetization -0.3003979
augmentation part 200.1256025 magnetization -0.0845666
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.502723 electrons x Angstroem
Tr[quadrupol] -14428.806050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007394 eV
added-field ion interaction -41.728097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85320E-01 rms(broyden)= 0.84721E-01
rms(prec ) = 0.10042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
4.7087 3.5159 1.9822 1.9822 1.6275 1.4367 1.4367 0.8383 0.8383 0.9711
0.9711 0.8146 0.8146 0.8405 0.6339 0.6339 0.6145 0.6145 0.0396 0.0396
0.0103 0.5473 0.4841 0.4841 0.0636 0.4236 0.4236 0.3792 0.3391 0.3391
0.1899 0.1899 0.1657 0.1720 0.1720 0.3155 0.2123 0.2225 0.2888 0.2675
0.2675 0.2646 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.91680217
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403091.44104988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76238568
PAW double counting = 61539.32962103 -59917.78166204
entropy T*S EENTRO = -0.00407518
eigenvalues EBANDS = -2387.47780214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36739334 eV
energy without entropy = -416.36331816 energy(sigma->0) = -416.36603494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.1739432E-01 (-0.6077179E-04)
number of electron 674.0000009 magnetization -0.2719356
augmentation part 200.1138754 magnetization -0.0287182
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.500625 electrons x Angstroem
Tr[quadrupol] -14428.709394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007332 eV
added-field ion interaction -43.047594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95025E-01 rms(broyden)= 0.94951E-01
rms(prec ) = 0.11332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7779
4.8830 4.1960 2.1641 2.1641 1.8147 1.4125 1.4125 0.9711 0.9711 1.1259
1.1259 0.8656 0.8656 0.8405 0.6316 0.6316 0.6133 0.6133 0.0477 0.0477
0.0104 0.5455 0.4793 0.4793 0.0540 0.4615 0.4270 0.3754 0.3754 0.3345
0.3345 0.1969 0.1969 0.1656 0.1715 0.1715 0.1992 0.3068 0.2279 0.2879
0.2591 0.2591 0.2477 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.59736593
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403090.78220771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74483262
PAW double counting = 61539.30107011 -59917.75252644
entropy T*S EENTRO = -0.00426491
eigenvalues EBANDS = -2386.81744428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38478766 eV
energy without entropy = -416.38052275 energy(sigma->0) = -416.38336602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9847
total energy-change (2. order) :-0.7504117E-02 (-0.7713058E-04)
number of electron 674.0000009 magnetization -0.2390953
augmentation part 200.1474595 magnetization -0.0774726
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.505185 electrons x Angstroem
Tr[quadrupol] -14428.739803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007466 eV
added-field ion interaction -43.439677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71670E-01 rms(broyden)= 0.71567E-01
rms(prec ) = 0.82095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
5.3044 4.6278 3.1466 1.6327 1.4198 1.4198 0.7126 1.2570 0.9653 0.9653
1.1163 1.1163 0.9058 0.5849 0.5849 0.6665 0.5402 0.0074 0.0498 0.0498
0.0604 0.4608 0.4365 0.4365 0.2066 0.2066 0.3317 0.3317 0.3427 0.3427
0.3432 0.1721 0.1721 0.1982 0.2110 0.2764 0.2508 0.2508 0.2670 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.20514892
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403091.95575783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73786649
PAW double counting = 61539.25362070 -59917.70514244
entropy T*S EENTRO = -0.00349488
eigenvalues EBANDS = -2385.25291976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39229177 eV
energy without entropy = -416.38879690 energy(sigma->0) = -416.39112682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10924
total energy-change (2. order) :-0.9329355E-02 (-0.1166480E-03)
number of electron 674.0000009 magnetization -0.2007352
augmentation part 200.1596189 magnetization -0.0703791
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.512955 electrons x Angstroem
Tr[quadrupol] -14428.936921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007698 eV
added-field ion interaction -41.046905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60376E-01 rms(broyden)= 0.60318E-01
rms(prec ) = 0.68564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8245
5.8631 4.5894 3.2086 1.6089 1.4900 1.4900 1.2943 1.2943 0.6659 0.9616
0.9616 1.0138 1.0138 0.7248 0.5828 0.5828 0.5403 0.0053 0.0426 0.0426
0.1338 0.1338 0.4565 0.4565 0.4283 0.3544 0.3402 0.3402 0.3440 0.3440
0.1531 0.1727 0.1727 0.1999 0.2343 0.2343 0.2506 0.2769 0.2693 0.2693
0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.59769004
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403093.96234825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72966444
PAW double counting = 61539.18166509 -59917.63365188
entropy T*S EENTRO = -0.00304593
eigenvalues EBANDS = -2385.63998165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40162113 eV
energy without entropy = -416.39857520 energy(sigma->0) = -416.40060582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10741
total energy-change (2. order) :-0.7179658E-02 (-0.9819173E-04)
number of electron 674.0000009 magnetization -0.1479646
augmentation part 200.1629796 magnetization -0.0302371
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.520717 electrons x Angstroem
Tr[quadrupol] -14429.157072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007933 eV
added-field ion interaction -38.560778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51885E-01 rms(broyden)= 0.51869E-01
rms(prec ) = 0.59962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8327
6.2144 4.4644 3.4546 1.8334 1.8334 1.5882 0.5692 1.1427 1.1427 0.9760
0.9760 1.0281 1.0281 0.7405 0.5680 0.5680 0.6089 0.0059 0.0428 0.0428
0.4980 0.4734 0.0580 0.1767 0.1767 0.4069 0.4069 0.3456 0.3456 0.3350
0.3217 0.3217 0.1716 0.1716 0.1773 0.2006 0.2244 0.2482 0.2846 0.2754
0.2649 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.08358186
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403096.19037671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72391200
PAW double counting = 61539.15967029 -59917.61156513
entropy T*S EENTRO = -0.00283516
eigenvalues EBANDS = -2385.89957495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40880079 eV
energy without entropy = -416.40596563 energy(sigma->0) = -416.40785573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11830
total energy-change (2. order) :-0.6808223E-02 (-0.1842366E-03)
number of electron 674.0000009 magnetization -0.1191629
augmentation part 200.1817390 magnetization -0.0518710
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.531003 electrons x Angstroem
Tr[quadrupol] -14429.405929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008249 eV
added-field ion interaction -36.153830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36914E-01 rms(broyden)= 0.36780E-01
rms(prec ) = 0.40961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8285
6.6408 4.4288 2.9013 2.0169 2.0169 1.5793 0.6830 1.1353 1.1353 0.9961
0.9961 0.9558 0.9558 0.8257 0.2027 0.2027 0.5967 0.4915 0.4915 0.5221
0.0020 0.0407 0.0407 0.4325 0.4325 0.3649 0.3649 0.3821 0.3821 0.3433
0.3433 0.1784 0.1784 0.1709 0.1731 0.1903 0.2132 0.2445 0.2920 0.2828
0.2743 0.2612 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.49021356
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403098.99743979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71808469
PAW double counting = 61539.28657608 -59917.73836972
entropy T*S EENTRO = -0.00178391
eigenvalues EBANDS = -2385.50127694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41560901 eV
energy without entropy = -416.41382510 energy(sigma->0) = -416.41501437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10661
total energy-change (2. order) :-0.4073249E-02 (-0.7891642E-04)
number of electron 674.0000009 magnetization -0.0903735
augmentation part 200.1795464 magnetization -0.0229842
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.538825 electrons x Angstroem
Tr[quadrupol] -14429.550068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008494 eV
added-field ion interaction -35.078726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31030E-01 rms(broyden)= 0.31023E-01
rms(prec ) = 0.36424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
7.7520 4.5582 1.5231 1.5231 2.0822 2.0822 1.5714 1.1203 1.1203 1.1339
1.1339 0.9049 0.9049 0.8989 0.3513 0.3513 0.5766 0.5766 0.5865 0.5865
0.0071 0.0354 0.0354 0.4150 0.4150 0.3711 0.3711 0.3157 0.3157 0.3560
0.3560 0.1645 0.1680 0.1790 0.1790 0.1989 0.1989 0.2089 0.2958 0.2958
0.2774 0.2623 0.2623 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.56507266
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403101.08210003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71372499
PAW double counting = 61539.23576530 -59917.68701455
entropy T*S EENTRO = -0.00182808
eigenvalues EBANDS = -2384.49168957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41968226 eV
energy without entropy = -416.41785418 energy(sigma->0) = -416.41907290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10718
total energy-change (2. order) :-0.3005225E-02 (-0.7183324E-04)
number of electron 674.0000009 magnetization -0.0425638
augmentation part 200.1698812 magnetization 0.0421736
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.547022 electrons x Angstroem
Tr[quadrupol] -14429.704571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008754 eV
added-field ion interaction -33.980261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38006E-01 rms(broyden)= 0.37996E-01
rms(prec ) = 0.45296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8413
7.4525 3.9748 2.7826 1.7283 0.9613 0.9613 1.2666 1.2666 1.2327 1.0387
1.0387 0.7841 0.7841 0.6568 0.6568 0.6672 0.6672 0.0490 0.0490 0.0124
0.4407 0.4407 0.4702 0.1238 0.3840 0.3679 0.3420 0.1651 0.1701 0.1701
0.1749 0.3170 0.2216 0.2216 0.2987 0.2625 0.2625 0.2766 0.2520 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.66327701
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403103.34244017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71000760
PAW double counting = 61539.14433425 -59917.59481067
entropy T*S EENTRO = -0.00217565
eigenvalues EBANDS = -2383.32926687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42268748 eV
energy without entropy = -416.42051183 energy(sigma->0) = -416.42196227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15623
total energy-change (2. order) :-0.3204847E-01 (-0.7668548E-03)
number of electron 674.0000009 magnetization 0.4317690
augmentation part 199.7596496 magnetization 0.2235923
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.577638 electrons x Angstroem
Tr[quadrupol] -14430.250766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009762 eV
added-field ion interaction -30.711709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45560E+00 rms(broyden)= 0.45385E+00
rms(prec ) = 0.53665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
9.0682 4.2538 2.6408 1.8613 0.8472 0.8472 1.2573 1.2573 1.2473 1.0649
1.0649 0.8266 0.8266 0.6905 0.6905 0.5979 0.5979 0.0171 0.0171 0.0182
0.4593 0.4593 0.4794 0.4425 0.3761 0.1507 0.1507 0.1655 0.1705 0.1743
0.3422 0.2171 0.2171 0.2621 0.2621 0.3084 0.3084 0.3003 0.2721 0.2591
0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.93082171
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403112.27239996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69504955
PAW double counting = 61538.39411516 -59916.83883050
entropy T*S EENTRO = 0.00063238
eigenvalues EBANDS = -2377.69251130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45473596 eV
energy without entropy = -416.45536833 energy(sigma->0) = -416.45494675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17350
total energy-change (2. order) :-0.3689573E+00 (-0.1393261E-01)
number of electron 674.0000009 magnetization 0.5429343
augmentation part 199.8026179 magnetization -0.3670191
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.651811 electrons x Angstroem
Tr[quadrupol] -14430.148481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012429 eV
added-field ion interaction -50.213472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45817E+00 rms(broyden)= 0.45707E+00
rms(prec ) = 0.52702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8757
9.0416 4.2528 2.3661 2.3661 1.0716 1.0716 1.3628 1.3628 1.2342 1.0309
1.0309 0.7357 0.7357 0.7601 0.6588 0.6136 0.6136 0.5205 0.5205 0.2632
0.2632 0.0031 0.0083 0.0284 0.4313 0.4313 0.3526 0.3405 0.1659 0.1686
0.1686 0.1755 0.2042 0.3133 0.2987 0.2987 0.2285 0.2285 0.2650 0.2650
0.2627 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.42639117
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403132.06952999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73502426
PAW double counting = 61540.76843772 -59919.20968827
entropy T*S EENTRO = 0.01079711
eigenvalues EBANDS = -2338.81351231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82369329 eV
energy without entropy = -416.83449040 energy(sigma->0) = -416.82729233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14594
total energy-change (2. order) :-0.4928679E-01 (-0.8092609E-03)
number of electron 674.0000009 magnetization 0.4939250
augmentation part 199.8015961 magnetization -0.4177348
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.663464 electrons x Angstroem
Tr[quadrupol] -14429.931914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012878 eV
added-field ion interaction -59.029252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44367E+00 rms(broyden)= 0.44362E+00
rms(prec ) = 0.51583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
10.7110 3.8575 1.5798 1.5798 2.0221 2.0221 1.5367 1.5367 1.2471 1.0094
1.0094 0.7843 0.7843 0.8093 0.7710 0.3381 0.3381 0.5923 0.5923 0.5398
0.5398 0.0105 0.0147 0.0280 0.4029 0.4029 0.3779 0.3501 0.1658 0.1691
0.1691 0.1756 0.2044 0.2099 0.2300 0.3125 0.2967 0.2967 0.2993 0.2631
0.2631 0.2642 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.61016243
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403135.48104777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75024656
PAW double counting = 61540.95105366 -59919.39314838
entropy T*S EENTRO = 0.01071519
eigenvalues EBANDS = -2326.64934879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87298009 eV
energy without entropy = -416.88369528 energy(sigma->0) = -416.87655182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10056
total energy-change (2. order) : 0.2835749E-01 (-0.1300755E-03)
number of electron 674.0000009 magnetization 0.4969646
augmentation part 199.8026306 magnetization -0.4140105
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.657314 electrons x Angstroem
Tr[quadrupol] -14429.648640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012640 eV
added-field ion interaction -62.404499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45002E+00 rms(broyden)= 0.45001E+00
rms(prec ) = 0.52119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9595
10.5267 3.8882 3.0337 3.0337 2.1246 2.1246 1.4626 1.0869 1.0869 0.9650
0.9650 1.0022 1.0022 0.7716 0.7716 0.6404 0.6404 0.3445 0.3445 0.4807
0.4807 0.0055 0.0107 0.0249 0.3965 0.3965 0.3782 0.3504 0.2794 0.2794
0.1659 0.1698 0.1698 0.1757 0.2011 0.2291 0.2291 0.3030 0.3030 0.2863
0.2863 0.2798 0.2559 0.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.23515357
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403133.92045041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74436613
PAW double counting = 61540.02141560 -59918.46337737
entropy T*S EENTRO = 0.01072642
eigenvalues EBANDS = -2324.80084354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84462260 eV
energy without entropy = -416.85534901 energy(sigma->0) = -416.84819807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6831
total energy-change (2. order) :-0.3268464E-02 (-0.1909966E-05)
number of electron 674.0000009 magnetization 0.6971644
augmentation part 199.8025712 magnetization -0.2138298
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.658888 electrons x Angstroem
Tr[quadrupol] -14429.537310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012701 eV
added-field ion interaction -64.519839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44975E+00 rms(broyden)= 0.44975E+00
rms(prec ) = 0.52111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9719
11.7082 4.0358 2.0642 2.0642 2.1730 2.1730 1.2915 1.2915 1.0322 0.8547
0.8547 0.8592 0.7994 0.7994 0.3157 0.3157 0.0216 0.0100 0.0188 0.5024
0.4639 0.4639 0.3737 0.1664 0.1709 0.1709 0.1940 0.1788 0.2380 0.2380
0.3598 0.3335 0.3335 0.3163 0.3163 0.2504 0.2669 0.2669 0.2888 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.11975260
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403134.18796833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74480442
PAW double counting = 61539.95330729 -59918.39523558
entropy T*S EENTRO = 0.01071937
eigenvalues EBANDS = -2322.42165786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84789106 eV
energy without entropy = -416.85861043 energy(sigma->0) = -416.85146418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15963
total energy-change (2. order) :-0.1382631E+00 (-0.3036511E-02)
number of electron 674.0000009 magnetization 0.6608212
augmentation part 199.7976804 magnetization -0.2505144
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.696043 electrons x Angstroem
Tr[quadrupol] -14429.786118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014174 eV
added-field ion interaction -68.158123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43120E+00 rms(broyden)= 0.43120E+00
rms(prec ) = 0.50738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9586
12.0119 3.8458 2.1672 2.1672 2.0885 2.0885 1.3040 1.3040 0.8642 0.8642
0.9258 0.9258 0.7887 0.7887 0.3250 0.3250 0.0209 0.4921 0.4921 0.0100
0.0187 0.4763 0.3315 0.3315 0.3721 0.3680 0.1665 0.1717 0.1717 0.1751
0.1904 0.1973 0.2496 0.2496 0.3197 0.3197 0.3058 0.2982 0.2519 0.2631
0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.47999610
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403143.97428119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77216414
PAW double counting = 61541.47709902 -59919.91744188
entropy T*S EENTRO = 0.01062603
eigenvalues EBANDS = -2309.16270339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98615415 eV
energy without entropy = -416.99678018 energy(sigma->0) = -416.98969616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9791
total energy-change (2. order) : 0.3067502E-01 (-0.1028372E-03)
number of electron 674.0000009 magnetization 0.7272880
augmentation part 199.7990768 magnetization -0.1841538
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.687496 electrons x Angstroem
Tr[quadrupol] -14429.718236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013828 eV
added-field ion interaction -67.321132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43300E+00 rms(broyden)= 0.43300E+00
rms(prec ) = 0.50846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0119
15.1004 3.8936 1.9379 1.9379 2.1937 2.1937 1.3222 1.3222 0.9856 0.8700
0.8700 0.7784 0.7784 0.7338 0.3839 0.3839 0.5339 0.5339 0.0277 0.4847
0.0027 0.0152 0.3837 0.3837 0.3070 0.3070 0.1384 0.3515 0.3479 0.3078
0.3078 0.2916 0.2739 0.2625 0.2625 0.2070 0.2070 0.1645 0.1679 0.1850
0.1789 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.31733293
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403141.52888346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76857238
PAW double counting = 61541.43202724 -59919.87309651
entropy T*S EENTRO = 0.01065941
eigenvalues EBANDS = -2312.41047814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95547912 eV
energy without entropy = -416.96613853 energy(sigma->0) = -416.95903226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11511
total energy-change (2. order) :-0.3813352E-01 (-0.2845697E-03)
number of electron 674.0000009 magnetization 0.7488196
augmentation part 199.7979070 magnetization -0.1631618
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.699137 electrons x Angstroem
Tr[quadrupol] -14429.806253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014300 eV
added-field ion interaction -68.461091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42942E+00 rms(broyden)= 0.42942E+00
rms(prec ) = 0.50605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
14.1676 3.5219 2.7048 2.7048 1.7719 1.7719 1.3143 1.3143 1.2371 0.9190
0.9190 0.7174 0.7174 0.7518 0.7518 0.4073 0.4073 0.0304 0.4865 0.4865
0.0089 0.0149 0.4388 0.4388 0.3863 0.3741 0.1839 0.1839 0.3312 0.3312
0.1751 0.1751 0.1663 0.1723 0.1811 0.1811 0.3071 0.3071 0.2475 0.2542
0.2692 0.2721 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.17690162
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403144.68739428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77653061
PAW double counting = 61541.41171496 -59919.85178108
entropy T*S EENTRO = 0.01064034
eigenvalues EBANDS = -2308.15861182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99361264 eV
energy without entropy = -417.00425297 energy(sigma->0) = -416.99715942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8095
total energy-change (2. order) :-0.1188791E-01 (-0.1424844E-04)
number of electron 674.0000009 magnetization 0.7488601
augmentation part 199.7975755 magnetization -0.1637403
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.702612 electrons x Angstroem
Tr[quadrupol] -14429.835625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014442 eV
added-field ion interaction -68.801358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42922E+00 rms(broyden)= 0.42922E+00
rms(prec ) = 0.50625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9851
13.4951 3.5017 2.6364 2.6364 1.9203 1.9203 1.4480 1.2171 1.2171 1.0576
1.0576 0.8833 0.8833 0.7641 0.7641 0.5487 0.5487 0.0264 0.2075 0.2075
0.3662 0.3662 0.0172 0.0089 0.4475 0.4475 0.3981 0.3694 0.3694 0.3168
0.3168 0.2945 0.2945 0.2902 0.2685 0.2685 0.2589 0.2431 0.1963 0.1692
0.1692 0.1671 0.1801 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.83649209
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403145.66787864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77534211
PAW double counting = 61541.06475726 -59919.50444627
entropy T*S EENTRO = 0.01062049
eigenvalues EBANDS = -2306.84877460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00550055 eV
energy without entropy = -417.01612104 energy(sigma->0) = -417.00904072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6661
total energy-change (2. order) :-0.5975208E-02 (-0.1688134E-05)
number of electron 674.0000009 magnetization 0.7182153
augmentation part 199.7973894 magnetization -0.1943589
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.704223 electrons x Angstroem
Tr[quadrupol] -14429.847155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014509 eV
added-field ion interaction -68.959127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42994E+00 rms(broyden)= 0.42994E+00
rms(prec ) = 0.50702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9262
11.9386 2.6811 2.6811 2.2936 1.0536 1.0536 1.1865 1.1865 1.0240 1.0240
0.9718 0.9718 0.8833 0.8833 0.5845 0.5845 0.0266 0.0056 0.0156 0.3174
0.3174 0.3428 0.3428 0.4387 0.4028 0.3827 0.3710 0.1876 0.1656 0.1695
0.1695 0.1758 0.2233 0.2568 0.2835 0.2835 0.3067 0.2848 0.2848 0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.67865655
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403146.11487216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77296566
PAW double counting = 61540.74142918 -59919.18083420
entropy T*S EENTRO = 0.01061813
eigenvalues EBANDS = -2306.24782592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01147576 eV
energy without entropy = -417.02209389 energy(sigma->0) = -417.01501514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9843
total energy-change (2. order) : 0.1521451E-01 (-0.1003960E-03)
number of electron 674.0000009 magnetization 0.7296138
augmentation part 199.7975500 magnetization -0.1839597
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.700251 electrons x Angstroem
Tr[quadrupol] -14429.782538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014346 eV
added-field ion interaction -68.570198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43245E+00 rms(broyden)= 0.43245E+00
rms(prec ) = 0.50901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9421
12.7287 3.1665 2.7157 2.1546 1.1042 1.1042 1.2138 1.2138 1.0125 1.0125
0.9752 0.9752 0.8146 0.8146 0.6113 0.6113 0.0266 0.0058 0.0163 0.3296
0.3296 0.3376 0.3376 0.4174 0.4174 0.3750 0.3750 0.3820 0.1843 0.1643
0.1758 0.1691 0.1691 0.3130 0.2424 0.2424 0.2992 0.2638 0.2638 0.2824
0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.06774929
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403144.70936577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77050827
PAW double counting = 61540.56862522 -59919.00803635
entropy T*S EENTRO = 0.01062884
eigenvalues EBANDS = -2308.02475777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99626125 eV
energy without entropy = -417.00689009 energy(sigma->0) = -416.99980420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6708
total energy-change (2. order) :-0.9563060E-02 (-0.2469730E-05)
number of electron 674.0000009 magnetization 0.7330455
augmentation part 199.7970590 magnetization -0.1809885
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.702913 electrons x Angstroem
Tr[quadrupol] -14429.804185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014455 eV
added-field ion interaction -68.830867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43258E+00 rms(broyden)= 0.43258E+00
rms(prec ) = 0.50940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9904
13.6514 4.7439 2.5827 1.9639 1.5939 1.0967 1.0967 0.8943 0.8943 1.1178
0.9763 0.9763 0.9841 0.8267 0.8267 0.0281 0.0076 0.0147 0.4109 0.4109
0.4763 0.4763 0.4540 0.3174 0.3174 0.3968 0.3814 0.3814 0.1551 0.1666
0.1700 0.1750 0.1861 0.2173 0.2173 0.3253 0.3100 0.2970 0.2833 0.2642
0.2642 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.80697080
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403145.46097689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76881682
PAW double counting = 61540.35557969 -59918.79474869
entropy T*S EENTRO = 0.01061667
eigenvalues EBANDS = -2307.02046972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00582431 eV
energy without entropy = -417.01644098 energy(sigma->0) = -417.00936320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4923
total energy-change (2. order) :-0.2305510E-02 (-0.2338151E-06)
number of electron 674.0000009 magnetization 0.7783334
augmentation part 199.7968879 magnetization -0.1359127
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.703545 electrons x Angstroem
Tr[quadrupol] -14429.810615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014481 eV
added-field ion interaction -68.892745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43267E+00 rms(broyden)= 0.43267E+00
rms(prec ) = 0.50953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
16.7404 4.9140 2.5299 1.9538 1.9538 0.9706 0.9706 1.0623 1.0623 1.0764
1.0764 0.9751 0.9751 0.9282 0.9282 0.0274 0.0057 0.0139 0.5310 0.5310
0.3472 0.3472 0.4649 0.4649 0.4407 0.4407 0.3839 0.3517 0.3517 0.1486
0.1805 0.1805 0.1658 0.1675 0.1752 0.2263 0.3125 0.2984 0.2984 0.2870
0.2604 0.2604 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.74506722
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403145.66017942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76813805
PAW double counting = 61540.27344231 -59918.71257259
entropy T*S EENTRO = 0.01061446
eigenvalues EBANDS = -2306.76102687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00812982 eV
energy without entropy = -417.01874428 energy(sigma->0) = -417.01166797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) :-0.2700274E-01 (-0.1329152E-03)
number of electron 674.0000009 magnetization 0.8599288
augmentation part 199.7957870 magnetization -0.0548802
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.712202 electrons x Angstroem
Tr[quadrupol] -14429.875618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014839 eV
added-field ion interaction -69.740422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43092E+00 rms(broyden)= 0.43092E+00
rms(prec ) = 0.50853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
20.7969 4.9875 2.5172 2.0816 2.0816 0.9837 0.9837 1.4800 1.1579 1.0285
1.0285 0.8862 0.8862 0.8605 0.8605 0.6192 0.6192 0.0248 0.0056 0.0140
0.3959 0.3959 0.5040 0.4544 0.4544 0.3889 0.3889 0.1465 0.1653 0.1677
0.1794 0.1794 0.1752 0.3241 0.3241 0.3433 0.3162 0.3009 0.3009 0.2360
0.2813 0.2601 0.2601 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.89703104
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403147.96095406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77302691
PAW double counting = 61540.12194953 -59918.56027811
entropy T*S EENTRO = 0.01060445
eigenvalues EBANDS = -2303.64489934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03513256 eV
energy without entropy = -417.04573701 energy(sigma->0) = -417.03866738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13047
total energy-change (2. order) :-0.4312850E-01 (-0.4620795E-03)
number of electron 674.0000009 magnetization 0.8319888
augmentation part 199.7936702 magnetization -0.0835915
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.728385 electrons x Angstroem
Tr[quadrupol] -14429.994774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015521 eV
added-field ion interaction -71.325081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42890E+00 rms(broyden)= 0.42890E+00
rms(prec ) = 0.50775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0818
17.3671 3.7113 2.4869 1.7172 1.6592 1.1627 1.1627 1.2087 1.2087 0.9098
0.9098 0.8361 0.7921 0.7921 0.5787 0.3856 0.3856 0.0183 0.0034 0.0243
0.4982 0.4982 0.4795 0.3759 0.3759 0.3695 0.2925 0.2925 0.3130 0.3012
0.3012 0.2739 0.2626 0.2557 0.1928 0.1847 0.1779 0.1670 0.1676 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.31169058
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403152.26269293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78449799
PAW double counting = 61539.88510372 -59918.32169695
entropy T*S EENTRO = 0.01055963
eigenvalues EBANDS = -2297.81411014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07826107 eV
energy without entropy = -417.08882070 energy(sigma->0) = -417.08178095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8879
total energy-change (2. order) : 0.2518760E-01 (-0.4251179E-04)
number of electron 674.0000009 magnetization 0.8346911
augmentation part 199.7948153 magnetization -0.0808453
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.721466 electrons x Angstroem
Tr[quadrupol] -14429.937545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015228 eV
added-field ion interaction -70.647606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42817E+00 rms(broyden)= 0.42817E+00
rms(prec ) = 0.50639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
16.7507 3.9426 2.4870 1.8154 1.8154 1.1741 1.1741 1.2248 1.2248 0.9186
0.9186 0.8924 0.8027 0.6572 0.6236 0.0180 0.0034 0.0265 0.5088 0.5088
0.4470 0.4470 0.4650 0.3742 0.3742 0.1676 0.1705 0.1705 0.1821 0.1821
0.1928 0.3497 0.3361 0.2867 0.2867 0.2539 0.2539 0.3105 0.2990 0.2920
0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.98945828
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403150.29857655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78593709
PAW double counting = 61539.25834165 -59917.69549279
entropy T*S EENTRO = 0.01057582
eigenvalues EBANDS = -2300.43170399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05307347 eV
energy without entropy = -417.06364929 energy(sigma->0) = -417.05659874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7055
total energy-change (2. order) :-0.9459785E-02 (-0.2503984E-05)
number of electron 674.0000009 magnetization 0.8343815
augmentation part 199.7941810 magnetization -0.0809100
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.724859 electrons x Angstroem
Tr[quadrupol] -14429.963454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015371 eV
added-field ion interaction -70.979860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42850E+00 rms(broyden)= 0.42850E+00
rms(prec ) = 0.50668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
15.6515 5.0888 2.6127 2.0841 1.7333 1.7333 1.0092 1.0092 1.1181 1.1181
0.9174 0.9174 0.8209 0.8209 0.8348 0.0252 0.0050 0.0231 0.3110 0.3110
0.5747 0.4922 0.4922 0.4949 0.3810 0.3810 0.3730 0.1645 0.1716 0.1716
0.1772 0.1847 0.1929 0.3294 0.3294 0.2970 0.2970 0.2565 0.2657 0.2657
0.2934 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.65706087
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403151.21525286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78511453
PAW double counting = 61538.78644473 -59917.22314393
entropy T*S EENTRO = 0.01058820
eigenvalues EBANDS = -2299.19173180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06253325 eV
energy without entropy = -417.07312145 energy(sigma->0) = -417.06606265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5144
total energy-change (2. order) :-0.5818965E-03 (-0.2536020E-06)
number of electron 674.0000009 magnetization 0.8344021
augmentation part 199.7940965 magnetization -0.0808249
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.725150 electrons x Angstroem
Tr[quadrupol] -14429.965952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015384 eV
added-field ion interaction -71.008331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42850E+00 rms(broyden)= 0.42850E+00
rms(prec ) = 0.50667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0864
15.6100 5.0322 2.9971 2.3371 1.7574 1.7574 1.1397 1.1397 1.2730 1.2730
0.9258 0.9258 0.8446 0.8093 0.8093 0.0258 0.0045 0.0177 0.3473 0.3473
0.5568 0.5171 0.5171 0.4356 0.4356 0.4897 0.4122 0.1654 0.1714 0.1714
0.1754 0.1830 0.1947 0.3508 0.3188 0.3030 0.3030 0.2939 0.2790 0.2790
0.2587 0.2655 0.2655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.62857774
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403151.29926166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78510639
PAW double counting = 61538.69887792 -59917.13560026
entropy T*S EENTRO = 0.01058832
eigenvalues EBANDS = -2299.07979061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06311515 eV
energy without entropy = -417.07370347 energy(sigma->0) = -417.06664459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.2529093E-03 (-0.4460857E-07)
number of electron 674.0000009 magnetization 0.7989514
augmentation part 199.7941050 magnetization -0.1163049
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.725028 electrons x Angstroem
Tr[quadrupol] -14429.965120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015379 eV
added-field ion interaction -70.996364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42850E+00 rms(broyden)= 0.42850E+00
rms(prec ) = 0.50666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
18.4790 4.6050 3.3668 2.4740 1.6713 1.6713 1.1312 1.1312 1.1999 1.1999
0.9776 0.9776 0.9006 0.8554 0.6756 0.6756 0.0255 0.5466 0.5466 0.0066
0.0165 0.3307 0.3307 0.4989 0.4369 0.4369 0.3373 0.3373 0.1654 0.1713
0.1713 0.1752 0.1868 0.3485 0.1940 0.3197 0.3197 0.2807 0.2807 0.2639
0.2639 0.2673 0.3001 0.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.64055032
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403151.26960221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78503323
PAW double counting = 61538.72108466 -59917.15780301
entropy T*S EENTRO = 0.01058848
eigenvalues EBANDS = -2299.12110072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06286224 eV
energy without entropy = -417.07345072 energy(sigma->0) = -417.06639173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10122
total energy-change (2. order) : 0.2574493E-01 (-0.1107056E-03)
number of electron 674.0000009 magnetization 0.7314792
augmentation part 199.7955833 magnetization -0.1837965
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.715088 electrons x Angstroem
Tr[quadrupol] -14429.900070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014960 eV
added-field ion interaction -70.023018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42935E+00 rms(broyden)= 0.42935E+00
rms(prec ) = 0.50682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
21.7703 3.3887 2.8454 2.0495 1.4706 1.3568 0.8835 0.8835 1.0356 0.9088
0.9088 0.6710 0.6710 0.8457 0.7982 0.6874 0.0238 0.0039 0.0207 0.5444
0.4646 0.4646 0.3346 0.3346 0.3793 0.1659 0.1732 0.1791 0.1791 0.1980
0.2157 0.3396 0.3396 0.3265 0.3265 0.3078 0.2655 0.2655 0.2857 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.61431431
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403148.75757812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77834988
PAW double counting = 61538.79754949 -59917.23432878
entropy T*S EENTRO = 0.01060123
eigenvalues EBANDS = -2302.57441235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03711731 eV
energy without entropy = -417.04771854 energy(sigma->0) = -417.04065105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12856
total energy-change (2. order) : 0.4148403E-01 (-0.4602759E-03)
number of electron 674.0000009 magnetization 0.7952498
augmentation part 199.7967162 magnetization -0.1198265
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.701693 electrons x Angstroem
Tr[quadrupol] -14429.797053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014405 eV
added-field ion interaction -68.711414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43263E+00 rms(broyden)= 0.43263E+00
rms(prec ) = 0.50902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
21.5395 3.6285 2.8338 2.0606 1.4381 1.4319 0.9012 0.9012 1.0332 0.9138
0.9138 0.6409 0.6409 0.7976 0.7976 0.7070 0.0211 0.5900 0.0041 0.0215
0.4967 0.4967 0.3513 0.3513 0.1659 0.1732 0.1771 0.1771 0.1995 0.2193
0.3240 0.3240 0.3628 0.3553 0.3553 0.2695 0.2695 0.2729 0.2967 0.2967
0.2959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.92647343
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403145.17025426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76679316
PAW double counting = 61538.54697696 -59916.98393862
entropy T*S EENTRO = 0.01061043
eigenvalues EBANDS = -2307.42068139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99563328 eV
energy without entropy = -417.00624371 energy(sigma->0) = -416.99917009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) :-0.3058857E-01 (-0.2784795E-03)
number of electron 674.0000009 magnetization 0.8075272
augmentation part 199.7960556 magnetization -0.1077319
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.710155 electrons x Angstroem
Tr[quadrupol] -14429.869861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014754 eV
added-field ion interaction -69.540034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42907E+00 rms(broyden)= 0.42907E+00
rms(prec ) = 0.50647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
22.5440 3.5429 3.5429 2.0687 1.4378 1.4378 1.0089 1.0089 1.0236 0.9721
0.9721 0.8755 0.8755 0.6500 0.6500 0.7500 0.6859 0.0179 0.0038 0.0207
0.4580 0.4580 0.4715 0.3014 0.3014 0.1661 0.1738 0.1766 0.1766 0.2001
0.3802 0.2214 0.3365 0.3365 0.3539 0.3347 0.2724 0.2724 0.2737 0.3031
0.3031 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.09750397
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403147.62400699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77434889
PAW double counting = 61538.68721739 -59917.12259170
entropy T*S EENTRO = 0.01059344
eigenvalues EBANDS = -2304.17767386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02622185 eV
energy without entropy = -417.03681529 energy(sigma->0) = -417.02975299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7386
total energy-change (2. order) : 0.3239303E-02 (-0.8207811E-05)
number of electron 674.0000009 magnetization 0.8033473
augmentation part 199.7962873 magnetization -0.1117851
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.709542 electrons x Angstroem
Tr[quadrupol] -14429.759094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014729 eV
added-field ion interaction -71.596982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42790E+00 rms(broyden)= 0.42790E+00
rms(prec ) = 0.50553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
22.6313 3.7381 3.7381 2.1815 1.5739 1.5739 1.1227 1.1227 1.2073 0.9778
0.9778 0.8861 0.8861 0.7646 0.6860 0.6057 0.6057 0.5758 0.0297 0.0029
0.0156 0.4712 0.4712 0.3017 0.3017 0.3869 0.3869 0.1661 0.1734 0.1734
0.1775 0.1910 0.2162 0.3533 0.3185 0.3185 0.2612 0.2739 0.2739 0.2896
0.3109 0.2996 0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.04058211
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403147.41220674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77611603
PAW double counting = 61538.58530049 -59917.02019689
entropy T*S EENTRO = 0.01059177
eigenvalues EBANDS = -2302.33155633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02298255 eV
energy without entropy = -417.03357431 energy(sigma->0) = -417.02651314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5240
total energy-change (2. order) : 0.2615502E-03 (-0.1201979E-05)
number of electron 674.0000009 magnetization 0.8073467
augmentation part 199.7962467 magnetization -0.1078095
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.709529 electrons x Angstroem
Tr[quadrupol] -14429.758065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014728 eV
added-field ion interaction -71.595632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42823E+00 rms(broyden)= 0.42823E+00
rms(prec ) = 0.50584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
22.3991 3.7441 3.7441 2.2950 1.5750 1.5750 1.3066 0.8893 0.8893 1.0686
1.0686 0.9965 0.9965 0.6676 0.6676 0.7524 0.7138 0.0518 0.5894 0.0019
0.0158 0.4603 0.4603 0.2989 0.2989 0.3884 0.3884 0.3778 0.1654 0.1723
0.1723 0.1773 0.1935 0.2173 0.3173 0.3173 0.2565 0.3010 0.3010 0.2764
0.2801 0.2801 0.3102 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.04193244
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403147.37008542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77532243
PAW double counting = 61538.65478101 -59917.08986127
entropy T*S EENTRO = 0.01059161
eigenvalues EBANDS = -2302.37378881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02272100 eV
energy without entropy = -417.03331260 energy(sigma->0) = -417.02625153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5777
total energy-change (2. order) :-0.7772153E-02 (-0.1709925E-05)
number of electron 674.0000009 magnetization 0.5505143
augmentation part 199.7958613 magnetization -0.3647140
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.712108 electrons x Angstroem
Tr[quadrupol] -14429.776388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014835 eV
added-field ion interaction -71.855951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42856E+00 rms(broyden)= 0.42856E+00
rms(prec ) = 0.50630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
17.8296 3.2616 2.6286 1.8580 1.8580 1.7441 1.1943 1.1943 0.8388 0.8388
0.9385 0.9385 0.6892 0.6892 0.7613 0.0260 0.6067 0.0008 0.0283 0.4450
0.4450 0.5015 0.3559 0.3559 0.4121 0.1662 0.1717 0.1875 0.2026 0.3705
0.3705 0.2293 0.3331 0.3193 0.3016 0.3016 0.2729 0.2729 0.2851 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.78150649
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403148.02320213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77490197
PAW double counting = 61538.66994427 -59917.10486086
entropy T*S EENTRO = 0.01058523
eigenvalues EBANDS = -2301.46775513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03049315 eV
energy without entropy = -417.04107838 energy(sigma->0) = -417.03402156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16429
total energy-change (2. order) : 0.1695015E+00 (-0.4312664E-02)
number of electron 674.0000009 magnetization 0.6450755
augmentation part 199.8002666 magnetization -0.2662766
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.667156 electrons x Angstroem
Tr[quadrupol] -14429.447411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013022 eV
added-field ion interaction -67.319952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44454E+00 rms(broyden)= 0.44454E+00
rms(prec ) = 0.51691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
19.6222 3.1849 2.9218 1.8633 1.8633 1.7853 1.2010 1.2010 0.8113 0.8113
0.9405 0.9405 0.6571 0.6571 0.7459 0.7459 0.0260 0.0010 0.0214 0.4660
0.4660 0.5066 0.4190 0.3323 0.3323 0.3770 0.3770 0.1657 0.1718 0.2015
0.1843 0.2293 0.3503 0.2685 0.2685 0.2645 0.3277 0.3171 0.3121 0.2935
0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.31931852
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403135.92018697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75588897
PAW double counting = 61537.12826845 -59915.56909695
entropy T*S EENTRO = 0.01068641
eigenvalues EBANDS = -2317.91425706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86099162 eV
energy without entropy = -416.87167803 energy(sigma->0) = -416.86455376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12298
total energy-change (2. order) :-0.6967840E-01 (-0.6311706E-03)
number of electron 674.0000009 magnetization 0.6727748
augmentation part 199.7979496 magnetization -0.2382501
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.683812 electrons x Angstroem
Tr[quadrupol] -14429.569053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013680 eV
added-field ion interaction -69.000667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43432E+00 rms(broyden)= 0.43432E+00
rms(prec ) = 0.50897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
22.3204 3.1079 3.1079 1.8735 1.8661 1.8661 1.1890 1.1890 1.0001 1.0001
0.8353 0.8353 0.6335 0.6335 0.7744 0.7252 0.0254 0.0013 0.0207 0.4752
0.4752 0.4762 0.4762 0.3867 0.3867 0.4211 0.1656 0.1717 0.1822 0.3596
0.3596 0.2041 0.2216 0.2762 0.2762 0.2489 0.3279 0.3170 0.2754 0.3051
0.2918 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1284.63794593
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403140.51462260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76543912
PAW double counting = 61536.45778378 -59914.89708162
entropy T*S EENTRO = 0.01066868
eigenvalues EBANDS = -2311.71919033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93067002 eV
energy without entropy = -416.94133870 energy(sigma->0) = -416.93422625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9496
total energy-change (2. order) :-0.1389482E-01 (-0.7392252E-04)
number of electron 674.0000009 magnetization 0.6962553
augmentation part 199.7972183 magnetization -0.2139579
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.687750 electrons x Angstroem
Tr[quadrupol] -14429.509975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013838 eV
added-field ion interaction -71.450065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43117E+00 rms(broyden)= 0.43117E+00
rms(prec ) = 0.50651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
24.5331 3.2419 3.2419 2.1980 1.8513 1.8513 1.3137 1.3137 0.8562 0.8562
1.0052 1.0052 0.6866 0.6866 0.7583 0.6808 0.5298 0.5298 0.0207 0.0253
0.0028 0.4838 0.4838 0.3915 0.3915 0.4009 0.4009 0.1656 0.1706 0.1763
0.3657 0.1945 0.2899 0.2899 0.2261 0.2477 0.2477 0.3321 0.2708 0.3171
0.2873 0.3078 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.18838918
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403141.57039470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77053468
PAW double counting = 61536.07640240 -59914.51570393
entropy T*S EENTRO = 0.01066158
eigenvalues EBANDS = -2308.23284105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94456484 eV
energy without entropy = -416.95522642 energy(sigma->0) = -416.94811870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8593
total energy-change (2. order) :-0.5731660E-02 (-0.4841992E-04)
number of electron 674.0000009 magnetization 0.7255769
augmentation part 199.7972804 magnetization -0.1841815
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.689042 electrons x Angstroem
Tr[quadrupol] -14429.442930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013890 eV
added-field ion interaction -73.640083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42844E+00 rms(broyden)= 0.42844E+00
rms(prec ) = 0.50413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
24.4207 3.4790 3.4790 2.7328 1.8388 1.7756 1.2972 1.2972 0.9240 0.9240
0.9999 0.9999 0.7646 0.7646 0.7567 0.5194 0.5194 0.6347 0.0106 0.0001
0.0335 0.4890 0.4890 0.4424 0.4424 0.3695 0.3695 0.1656 0.1706 0.1846
0.1965 0.2019 0.3663 0.2820 0.2820 0.3457 0.2467 0.2606 0.3171 0.2959
0.2959 0.2805 0.2899 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1279.99831955
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403142.02693699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77540448
PAW double counting = 61535.72467369 -59914.16412235
entropy T*S EENTRO = 0.01066820
eigenvalues EBANDS = -2305.59669010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95029650 eV
energy without entropy = -416.96096470 energy(sigma->0) = -416.95385257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9623
total energy-change (2. order) : 0.2741443E-02 (-0.9721660E-04)
number of electron 674.0000009 magnetization 0.7758913
augmentation part 199.7978580 magnetization -0.1330168
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.687328 electrons x Angstroem
Tr[quadrupol] -14429.438879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013821 eV
added-field ion interaction -73.456937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42429E+00 rms(broyden)= 0.42429E+00
rms(prec ) = 0.50022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
22.4849 3.5281 2.3975 2.3975 2.0095 1.8937 1.1979 1.1979 0.9304 0.9304
0.9182 0.9182 0.7423 0.6305 0.6305 0.4995 0.4995 0.0059 0.0059 0.0443
0.5542 0.4425 0.4076 0.3842 0.3842 0.1665 0.1762 0.1877 0.2198 0.2198
0.3390 0.3307 0.3307 0.2537 0.2537 0.2507 0.2893 0.2893 0.2844 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1280.18153434
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403141.83835978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78346753
PAW double counting = 61535.10180592 -59913.54150639
entropy T*S EENTRO = 0.01068585
eigenvalues EBANDS = -2305.97356955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94755506 eV
energy without entropy = -416.95824091 energy(sigma->0) = -416.95111701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11737
total energy-change (2. order) : 0.3186903E-02 (-0.3415301E-03)
number of electron 674.0000009 magnetization 0.8312179
augmentation part 199.7985569 magnetization -0.0768513
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.686942 electrons x Angstroem
Tr[quadrupol] -14429.430616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013805 eV
added-field ion interaction -73.415643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41833E+00 rms(broyden)= 0.41833E+00
rms(prec ) = 0.49478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
23.2435 3.6665 2.3774 2.3774 2.0370 1.9232 1.2503 1.2503 0.9635 0.9635
0.9290 0.9290 0.7469 0.6333 0.6333 0.5111 0.5111 0.0089 0.0005 0.0495
0.5538 0.4423 0.3943 0.3943 0.4076 0.1665 0.1735 0.1859 0.2027 0.2293
0.2293 0.2803 0.2803 0.3389 0.3329 0.3329 0.2450 0.2982 0.2982 0.2794
0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1280.22284378
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403141.91691942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80077757
PAW double counting = 61534.59547572 -59913.03538219
entropy T*S EENTRO = 0.01068536
eigenvalues EBANDS = -2305.95023598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94436815 eV
energy without entropy = -416.95505351 energy(sigma->0) = -416.94792994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10805
total energy-change (2. order) : 0.9482811E-02 (-0.2492056E-03)
number of electron 674.0000009 magnetization 0.8582090
augmentation part 199.7995075 magnetization -0.0498197
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.684786 electrons x Angstroem
Tr[quadrupol] -14429.418852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013719 eV
added-field ion interaction -73.185237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41423E+00 rms(broyden)= 0.41423E+00
rms(prec ) = 0.49106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
22.7102 3.7419 2.7991 2.0975 2.0975 1.9428 1.2468 1.2468 1.0842 1.0842
0.9790 0.9790 0.7492 0.6616 0.4887 0.4887 0.5756 0.5661 0.5661 0.0207
0.0030 0.0548 0.4225 0.4225 0.3883 0.3883 0.2586 0.2586 0.3574 0.1647
0.1673 0.1750 0.1857 0.2021 0.3368 0.2449 0.2573 0.2573 0.3024 0.3024
0.2990 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1280.45333623
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403141.57582605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81455568
PAW double counting = 61534.20252800 -59912.64238194
entropy T*S EENTRO = 0.01070320
eigenvalues EBANDS = -2306.52618747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93488534 eV
energy without entropy = -416.94558854 energy(sigma->0) = -416.93845308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10380
total energy-change (2. order) : 0.2996528E-01 (-0.7634401E-04)
number of electron 674.0000009 magnetization 0.8816547
augmentation part 199.8016012 magnetization -0.0265609
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.675384 electrons x Angstroem
Tr[quadrupol] -14429.353956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013345 eV
added-field ion interaction -72.180408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41122E+00 rms(broyden)= 0.41122E+00
rms(prec ) = 0.48795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
22.9809 3.9366 2.7979 2.1016 2.1016 1.8312 1.5346 1.3250 1.3250 0.9939
0.9939 1.0157 0.2950 0.7552 0.6756 0.6242 0.5767 0.5767 0.0015 0.0351
0.0351 0.4823 0.4823 0.3896 0.3896 0.3902 0.3867 0.3867 0.1933 0.1933
0.1682 0.1737 0.1737 0.1875 0.3334 0.3076 0.3076 0.3004 0.2963 0.2484
0.2484 0.2717 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.45853973
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403139.27925092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82387484
PAW double counting = 61533.93175289 -59912.37153370
entropy T*S EENTRO = 0.01072171
eigenvalues EBANDS = -2309.80741161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90492006 eV
energy without entropy = -416.91564177 energy(sigma->0) = -416.90849396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11899
total energy-change (2. order) : 0.5275487E-01 (-0.8445784E-04)
number of electron 674.0000009 magnetization 0.9797997
augmentation part 199.8050040 magnetization 0.0707076
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.658098 electrons x Angstroem
Tr[quadrupol] -14429.231252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012670 eV
added-field ion interaction -70.333076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40732E+00 rms(broyden)= 0.40732E+00
rms(prec ) = 0.48369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
21.4806 3.7438 4.0423 2.6990 2.2500 2.2500 1.8099 1.3534 1.3534 1.2224
0.9336 0.9336 0.9941 0.6682 0.6682 0.0200 0.0043 0.0201 0.7060 0.6240
0.6056 0.6056 0.4580 0.3781 0.3781 0.4068 0.1665 0.1749 0.1749 0.1847
0.1928 0.3654 0.3654 0.2267 0.2606 0.2606 0.2535 0.2686 0.3375 0.3375
0.3264 0.2938 0.3046 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.30654604
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403134.88202793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83414642
PAW double counting = 61533.89538285 -59912.33533566
entropy T*S EENTRO = 0.01074167
eigenvalues EBANDS = -2316.01000560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85216519 eV
energy without entropy = -416.86290686 energy(sigma->0) = -416.85574574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14924
total energy-change (2. order) : 0.1032450E+00 (-0.9469945E-03)
number of electron 674.0000009 magnetization 0.9023885
augmentation part 199.8113568 magnetization -0.0072679
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.629109 electrons x Angstroem
Tr[quadrupol] -14429.035804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011579 eV
added-field ion interaction -67.234887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40018E+00 rms(broyden)= 0.40018E+00
rms(prec ) = 0.47585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
13.5167 3.8842 3.8956 2.6206 2.2988 2.2988 1.5818 1.5818 1.1073 1.1073
0.9476 0.8195 0.8195 0.0497 0.0048 0.0111 0.5025 0.5025 0.5950 0.5234
0.5234 0.3295 0.3295 0.4476 0.4476 0.1668 0.1744 0.1862 0.1862 0.1934
0.3627 0.3440 0.2405 0.2500 0.2598 0.3215 0.2916 0.2916 0.3089 0.3089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.40582684
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403127.62263521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86767746
PAW double counting = 61533.65276943 -59912.09302760
entropy T*S EENTRO = 0.01078449
eigenvalues EBANDS = -2326.29870259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74892017 eV
energy without entropy = -416.75970465 energy(sigma->0) = -416.75251499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14062
total energy-change (2. order) : 0.5114893E-01 (-0.6422403E-03)
number of electron 674.0000009 magnetization 1.0101796
augmentation part 199.8145326 magnetization 0.1001449
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.603586 electrons x Angstroem
Tr[quadrupol] -14428.851525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010658 eV
added-field ion interaction -64.507162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39627E+00 rms(broyden)= 0.39627E+00
rms(prec ) = 0.47160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
13.2517 6.5307 3.8873 2.6399 2.2511 2.2511 1.5729 1.5729 1.1095 1.1095
0.9447 0.8216 0.8216 0.6344 0.4978 0.4978 0.0148 0.0047 0.0155 0.5428
0.5428 0.4462 0.4462 0.3540 0.3540 0.3784 0.1667 0.1752 0.1856 0.1856
0.1934 0.3510 0.2457 0.2457 0.2633 0.3140 0.3140 0.3078 0.3078 0.3020
0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.13447254
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403120.50517036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85161545
PAW double counting = 61534.01638957 -59912.45731122
entropy T*S EENTRO = 0.01078899
eigenvalues EBANDS = -2336.07694323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69777123 eV
energy without entropy = -416.70856023 energy(sigma->0) = -416.70136756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13893
total energy-change (2. order) : 0.7698916E-01 (-0.1011514E-02)
number of electron 674.0000009 magnetization 1.0245720
augmentation part 199.8191835 magnetization 0.1140323
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.585322 electrons x Angstroem
Tr[quadrupol] -14428.715999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010023 eV
added-field ion interaction -62.555216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39229E+00 rms(broyden)= 0.39229E+00
rms(prec ) = 0.46709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2169
13.0965 9.5676 3.9210 2.7916 2.2239 2.2239 1.5682 1.5682 1.1308 1.1308
0.9559 0.9559 0.7977 0.7977 0.0021 0.0025 0.0192 0.4926 0.4926 0.5691
0.5421 0.5421 0.4565 0.4224 0.1667 0.1756 0.1878 0.1878 0.1937 0.2868
0.2868 0.3588 0.3588 0.3500 0.2506 0.2506 0.2611 0.3019 0.3019 0.3077
0.3077 0.3025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.08705399
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403115.89878131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88685689
PAW double counting = 61533.31909728 -59911.75944992
entropy T*S EENTRO = 0.01081169
eigenvalues EBANDS = -2342.59475771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62078208 eV
energy without entropy = -416.63159377 energy(sigma->0) = -416.62438597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10605
total energy-change (2. order) : 0.3526035E-01 (-0.4199422E-04)
number of electron 674.0000009 magnetization 1.0282721
augmentation part 199.8213716 magnetization 0.1174869
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.574454 electrons x Angstroem
Tr[quadrupol] -14428.635713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009654 eV
added-field ion interaction -61.393713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39064E+00 rms(broyden)= 0.39064E+00
rms(prec ) = 0.46497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
13.0767 10.0344 4.2277 2.8317 2.2435 2.2435 1.5829 1.5829 1.5534 1.1126
1.1126 0.9547 0.8072 0.8072 0.0123 0.0123 0.0018 0.4850 0.4850 0.5539
0.5539 0.5548 0.5548 0.2978 0.2978 0.4534 0.4339 0.1667 0.1747 0.1816
0.1816 0.1923 0.2261 0.3425 0.3425 0.2536 0.2601 0.2687 0.3224 0.3075
0.3075 0.2988 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.24892525
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403112.99718088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89430314
PAW double counting = 61533.14893109 -59911.58935031
entropy T*S EENTRO = 0.01082229
eigenvalues EBANDS = -2346.63035933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58552172 eV
energy without entropy = -416.59634402 energy(sigma->0) = -416.58912916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7145
total energy-change (2. order) : 0.1085269E-01 (-0.3049527E-05)
number of electron 674.0000009 magnetization 1.0277870
augmentation part 199.8220694 magnetization 0.1168206
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.570851 electrons x Angstroem
Tr[quadrupol] -14428.608383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009534 eV
added-field ion interaction -61.008707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39016E+00 rms(broyden)= 0.39016E+00
rms(prec ) = 0.46436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
13.2780 9.5152 4.5070 2.7516 2.1521 2.1521 1.8998 1.6869 1.6869 1.0917
1.0917 0.9744 0.8642 0.7725 0.7725 0.0270 0.0045 0.0018 0.4936 0.4936
0.5995 0.5267 0.5267 0.3075 0.3075 0.4429 0.4346 0.1667 0.1739 0.1841
0.1841 0.1915 0.3437 0.3437 0.2194 0.3161 0.3161 0.3029 0.3029 0.2959
0.2430 0.2696 0.2565 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.63405181
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403112.02498219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89608072
PAW double counting = 61533.11798086 -59911.55837139
entropy T*S EENTRO = 0.01082478
eigenvalues EBANDS = -2347.97864065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57466903 eV
energy without entropy = -416.58549381 energy(sigma->0) = -416.57827729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5840
total energy-change (2. order) :-0.1498143E-02 (-0.2602027E-06)
number of electron 674.0000009 magnetization 0.6723655
augmentation part 199.8219885 magnetization -0.2385720
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.571364 electrons x Angstroem
Tr[quadrupol] -14428.612208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009551 eV
added-field ion interaction -61.063447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39021E+00 rms(broyden)= 0.39021E+00
rms(prec ) = 0.46443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
5.2030 5.2030 2.5731 2.5731 2.1349 0.8771 0.8771 1.5521 1.5521 1.2501
1.2501 0.9819 0.9819 0.9454 0.9454 0.7548 0.6491 0.0085 0.0045 0.5167
0.5167 0.1303 0.4254 0.3269 0.3269 0.3939 0.1726 0.1848 0.1935 0.2183
0.2512 0.2512 0.2699 0.2699 0.3325 0.2819 0.3065 0.3065 0.3165 0.3089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.57929535
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403112.16386023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89585356
PAW double counting = 61533.11953726 -59911.55992905
entropy T*S EENTRO = 0.01082392
eigenvalues EBANDS = -2347.78627499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57616718 eV
energy without entropy = -416.58699109 energy(sigma->0) = -416.57977515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17194
total energy-change (2. order) : 0.1494619E+00 (-0.1047290E-01)
number of electron 674.0000009 magnetization 0.8182047
augmentation part 199.8314707 magnetization -0.0924974
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.503366 electrons x Angstroem
Tr[quadrupol] -14428.167935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007413 eV
added-field ion interaction -53.796318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39191E+00 rms(broyden)= 0.39191E+00
rms(prec ) = 0.46140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
6.6083 4.5663 5.0465 2.5772 1.8971 1.8971 1.6020 1.2735 1.2735 1.3091
1.3091 0.9850 0.9137 0.9137 0.7942 0.0623 0.6438 0.0123 0.0042 0.5435
0.5435 0.1225 0.3348 0.3348 0.4209 0.1787 0.1826 0.1954 0.3937 0.2165
0.3694 0.3066 0.3066 0.2503 0.2578 0.2752 0.2962 0.3186 0.3145 0.3145
0.3089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.84856208
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403093.58774342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83248870
PAW double counting = 61535.91706284 -59914.36500881
entropy T*S EENTRO = 0.01092782
eigenvalues EBANDS = -2373.41138152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42670530 eV
energy without entropy = -416.43763312 energy(sigma->0) = -416.43034790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15250
total energy-change (2. order) : 0.8273127E-01 (-0.1565646E-02)
number of electron 674.0000009 magnetization 0.8533642
augmentation part 199.8386109 magnetization -0.0583394
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.471554 electrons x Angstroem
Tr[quadrupol] -14427.940231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006505 eV
added-field ion interaction -50.396516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37352E+00 rms(broyden)= 0.37352E+00
rms(prec ) = 0.44373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0139
7.1259 5.5594 5.0887 2.7478 1.8917 1.7075 1.7075 1.5012 1.5012 1.1525
1.1525 0.9719 0.8846 0.8846 0.7938 0.6125 0.6125 0.0176 0.0176 0.0026
0.6057 0.4944 0.1262 0.3343 0.3343 0.4212 0.3973 0.1661 0.1822 0.1897
0.2052 0.2144 0.3080 0.3080 0.3261 0.3261 0.3187 0.3094 0.2934 0.2531
0.2614 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.24927139
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403085.33155987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87027057
PAW double counting = 61535.34782012 -59913.79649924
entropy T*S EENTRO = 0.01096971
eigenvalues EBANDS = -2385.02263373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34397402 eV
energy without entropy = -416.35494373 energy(sigma->0) = -416.34763059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) : 0.1615214E-01 (-0.8815975E-04)
number of electron 674.0000009 magnetization 0.8560510
augmentation part 199.8396928 magnetization -0.0560124
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.466424 electrons x Angstroem
Tr[quadrupol] -14427.903583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006365 eV
added-field ion interaction -49.848258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37077E+00 rms(broyden)= 0.37077E+00
rms(prec ) = 0.44112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
7.3590 5.9554 5.1217 2.8571 2.5063 1.7507 1.7507 1.4883 1.4883 0.9716
0.9716 1.0346 1.0346 1.0079 0.8274 0.8274 0.6559 0.0173 0.0173 0.0004
0.5595 0.5595 0.1244 0.3334 0.3334 0.4254 0.3972 0.1741 0.1776 0.1800
0.1943 0.2155 0.2434 0.2563 0.3039 0.3039 0.3340 0.2734 0.3201 0.3201
0.2886 0.3032 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.79766991
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403083.90710686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87744079
PAW double counting = 61535.42227570 -59913.87151652
entropy T*S EENTRO = 0.01094393
eigenvalues EBANDS = -2386.98591586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32782189 eV
energy without entropy = -416.33876582 energy(sigma->0) = -416.33146986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7365
total energy-change (2. order) : 0.5200261E-02 (-0.3046755E-05)
number of electron 674.0000009 magnetization 0.8811109
augmentation part 199.8402460 magnetization -0.0310964
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.464424 electrons x Angstroem
Tr[quadrupol] -14427.889320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006310 eV
added-field ion interaction -49.634416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37033E+00 rms(broyden)= 0.37033E+00
rms(prec ) = 0.44066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0666
7.1868 7.4181 5.1650 2.8827 2.7576 1.7140 1.7140 1.4901 1.4901 1.2505
1.2505 1.0094 1.0094 0.9518 0.8888 0.8182 0.0414 0.0096 0.0016 0.6227
0.5596 0.5596 0.1266 0.4506 0.3400 0.3400 0.4062 0.1659 0.3796 0.1750
0.1878 0.2007 0.2089 0.2490 0.2490 0.3244 0.3244 0.2563 0.2840 0.2840
0.2764 0.3063 0.3063 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.01156662
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403083.15818395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87572859
PAW double counting = 61535.84334073 -59914.29357870
entropy T*S EENTRO = 0.01095178
eigenvalues EBANDS = -2387.94083370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32262163 eV
energy without entropy = -416.33357341 energy(sigma->0) = -416.32627222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 175) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10605
total energy-change (2. order) : 0.3588175E-01 (-0.5521070E-04)
number of electron 674.0000009 magnetization 1.3493776
augmentation part 199.8431055 magnetization 0.4367777
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.451920 electrons x Angstroem
Tr[quadrupol] -14427.798364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005975 eV
added-field ion interaction -48.298169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36693E+00 rms(broyden)= 0.36693E+00
rms(prec ) = 0.43692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7660
3.3834 3.1810 2.4114 1.8760 1.5477 1.5477 1.4729 1.4729 1.0346 1.0346
0.8754 0.8754 0.8104 0.8104 0.7030 0.6446 0.6446 0.0141 0.5368 0.1004
0.4292 0.3879 0.3879 0.1719 0.1780 0.1929 0.1929 0.2071 0.2265 0.2265
0.3526 0.3184 0.3184 0.2607 0.2725 0.2794 0.3331 0.2989 0.3142 0.3142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.34814846
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -403079.67929495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88366310
PAW double counting = 61536.10510204 -59914.55624983
entropy T*S EENTRO = 0.01099194
eigenvalues EBANDS = -2392.72748765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28673988 eV
energy without entropy = -416.29773181 energy(sigma->0) = -416.29040386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 176) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1418057E+02 (-0.3201991E+00)
number of electron 674.0000010 magnetization 1.3710792
augmentation part 202.7645911 magnetization 0.9423548
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 1.752383 electrons x Angstroem
Tr[quadrupol] -14410.924322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.089839 eV
added-field ion interaction 166.368851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26778E+01 rms(broyden)= 0.26750E+01
rms(prec ) = 0.32477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7678
3.3651 3.2719 2.7088 1.8288 1.7254 1.6200 1.6200 1.4857 1.0879 1.0879
0.8699 0.8699 0.8027 0.8027 0.6981 0.6358 0.6358 0.0027 0.0141 0.5425
0.0987 0.4120 0.4120 0.4264 0.1724 0.1779 0.1934 0.1934 0.2112 0.2314
0.2314 0.3537 0.3352 0.3196 0.3196 0.2626 0.2843 0.2843 0.2852 0.2852
0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1519.93130393
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402489.75960695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94468835
PAW double counting = 61571.66774962 -59950.19056230
entropy T*S EENTRO = -0.01407216
eigenvalues EBANDS = -3212.37519289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.46730538 eV
energy without entropy = -430.45323322 energy(sigma->0) = -430.46261466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 177) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17448
total energy-change (2. order) : 0.2060346E+01 (-0.3334466E-02)
number of electron 674.0000009 magnetization 1.3817307
augmentation part 202.6224830 magnetization 1.0841081
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 1.645993 electrons x Angstroem
Tr[quadrupol] -14411.911937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079262 eV
added-field ion interaction 161.179387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26039E+01 rms(broyden)= 0.26038E+01
rms(prec ) = 0.31452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
3.3678 3.2955 2.6977 1.8183 1.8183 1.5788 1.5788 1.5036 1.1163 1.1163
0.8470 0.8470 0.8062 0.8062 0.6898 0.6245 0.6245 0.0091 0.0153 0.0153
0.5344 0.0958 0.4154 0.4154 0.4263 0.1725 0.1779 0.1936 0.1936 0.2097
0.2314 0.2314 0.3548 0.3353 0.3193 0.3193 0.3160 0.2858 0.2858 0.2945
0.2844 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1514.75241716
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402516.63245455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90001584
PAW double counting = 61572.88894652 -59951.38735510
entropy T*S EENTRO = -0.01053489
eigenvalues EBANDS = -3178.24638096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.40695896 eV
energy without entropy = -428.39642407 energy(sigma->0) = -428.40344733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 178) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13916
total energy-change (2. order) :-0.1752931E-01 (-0.1127092E-03)
number of electron 674.0000009 magnetization 1.3633778
augmentation part 202.6224492 magnetization 1.0637888
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.644894 electrons x Angstroem
Tr[quadrupol] -14412.171688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079156 eV
added-field ion interaction 165.979525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26049E+01 rms(broyden)= 0.26049E+01
rms(prec ) = 0.31461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
3.3983 3.2889 2.6984 1.8133 1.8133 1.5774 1.5774 1.5070 1.1140 1.1140
0.8489 0.8489 0.8084 0.8084 0.6958 0.6164 0.6164 0.0554 0.0554 0.0126
0.0317 0.5357 0.0922 0.4158 0.4158 0.4262 0.1726 0.1774 0.1940 0.1940
0.3533 0.2096 0.2345 0.2345 0.3347 0.3191 0.3191 0.3152 0.2849 0.2849
0.2814 0.2814 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1519.55266129
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402516.74311409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90338103
PAW double counting = 61573.00918188 -59951.50891194
entropy T*S EENTRO = -0.01068755
eigenvalues EBANDS = -3182.95538591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.42448828 eV
energy without entropy = -428.41380073 energy(sigma->0) = -428.42092576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 179) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9534
total energy-change (2. order) : 0.7931594E-01 (-0.1440956E-04)
number of electron 674.0000009 magnetization 1.3601891
augmentation part 202.6226289 magnetization 1.0647487
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.641462 electrons x Angstroem
Tr[quadrupol] -14412.179413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.078826 eV
added-field ion interaction 165.633233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26039E+01 rms(broyden)= 0.26039E+01
rms(prec ) = 0.31449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
3.4141 3.2806 2.7010 1.8862 1.6638 1.6638 1.5665 1.5665 1.1159 1.1159
0.1811 0.8479 0.8479 0.8096 0.8096 0.1166 0.6988 0.6173 0.6173 0.0014
0.0150 0.5405 0.0982 0.4181 0.4181 0.4248 0.3513 0.1724 0.1780 0.1898
0.2038 0.2038 0.2063 0.3349 0.3175 0.3175 0.3161 0.2928 0.2928 0.2509
0.2509 0.2523 0.2704 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1519.20669979
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402517.20575413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91011376
PAW double counting = 61573.04290058 -59951.54633665
entropy T*S EENTRO = -0.01083765
eigenvalues EBANDS = -3182.07034505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.34517234 eV
energy without entropy = -428.33433469 energy(sigma->0) = -428.34155979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 180) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7460
total energy-change (2. order) : 0.3993663E-01 (-0.2575662E-05)
number of electron 674.0000009 magnetization 1.2954981
augmentation part 202.6225135 magnetization 1.0020750
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.639411 electrons x Angstroem
Tr[quadrupol] -14412.192901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.078629 eV
added-field ion interaction 165.426207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26031E+01 rms(broyden)= 0.26031E+01
rms(prec ) = 0.31441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
2.7237 2.6114 1.9387 1.8805 1.8805 1.6656 1.3336 1.2252 0.9255 0.9255
0.8981 0.2488 0.7495 0.7495 0.0855 0.0855 0.5770 0.5770 0.0231 0.4225
0.4225 0.4169 0.4169 0.1287 0.1891 0.1891 0.1741 0.1830 0.1830 0.1967
0.3266 0.3266 0.3221 0.3171 0.2400 0.2400 0.2820 0.2783 0.2783 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1518.99987067
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402517.59630271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91139129
PAW double counting = 61573.34231655 -59951.84704390
entropy T*S EENTRO = -0.01085014
eigenvalues EBANDS = -3181.43300450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.30523571 eV
energy without entropy = -428.29438558 energy(sigma->0) = -428.30161900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 181) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14645
total energy-change (2. order) : 0.1758583E+00 (-0.1158193E-03)
number of electron 674.0000009 magnetization 1.3702968
augmentation part 202.6283701 magnetization 1.0860991
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.643605 electrons x Angstroem
Tr[quadrupol] -14412.144332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079032 eV
added-field ion interaction 165.849440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26005E+01 rms(broyden)= 0.26005E+01
rms(prec ) = 0.31421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6708
2.7350 2.6231 2.1320 1.8044 1.8044 1.7276 1.3492 1.2348 0.9284 0.9284
0.8912 0.2656 0.2656 0.7533 0.7533 0.5781 0.5781 0.0210 0.0206 0.4266
0.4266 0.4190 0.4190 0.1248 0.1964 0.1964 0.3401 0.3266 0.3233 0.3161
0.2832 0.2832 0.2832 0.2572 0.2572 0.2633 0.2299 0.1742 0.1931 0.1821
0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1519.42270006
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402516.25817710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97064284
PAW double counting = 61577.76103032 -59956.27075592
entropy T*S EENTRO = -0.01109094
eigenvalues EBANDS = -3183.07211365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.12937736 eV
energy without entropy = -428.11828642 energy(sigma->0) = -428.12568038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 182) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13139
total energy-change (2. order) :-0.4668903E-01 (-0.5831637E-04)
number of electron 674.0000009 magnetization 1.4218738
augmentation part 202.6247506 magnetization 1.1278968
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.644049 electrons x Angstroem
Tr[quadrupol] -14412.143164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079075 eV
added-field ion interaction 165.894297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26009E+01 rms(broyden)= 0.26009E+01
rms(prec ) = 0.31421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
2.7478 2.6257 2.1517 1.8104 1.8104 1.7379 1.3410 1.2418 0.3213 0.3213
0.9395 0.9395 0.8851 0.7567 0.7567 0.6124 0.0083 0.0208 0.5233 0.5233
0.4013 0.4013 0.1236 0.3965 0.3965 0.1559 0.1985 0.1985 0.1739 0.1840
0.1894 0.3433 0.3433 0.2234 0.2547 0.2547 0.3235 0.3043 0.3043 0.2860
0.2724 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1519.46751439
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402516.20257318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94070951
PAW double counting = 61575.90860824 -59954.41279813
entropy T*S EENTRO = -0.01092631
eigenvalues EBANDS = -3183.19498791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.17606639 eV
energy without entropy = -428.16514008 energy(sigma->0) = -428.17242428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 183) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12164
total energy-change (2. order) :-0.1043444E+00 (-0.3422628E-04)
number of electron 674.0000009 magnetization 1.4442799
augmentation part 202.6226934 magnetization 1.1369817
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.647795 electrons x Angstroem
Tr[quadrupol] -14412.121127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079436 eV
added-field ion interaction 166.272209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26036E+01 rms(broyden)= 0.26036E+01
rms(prec ) = 0.31440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6776
2.7350 2.6363 2.2151 1.8074 1.8074 1.7593 1.3245 1.3245 0.3804 0.3804
0.9701 0.9701 0.8982 0.8487 0.7739 0.7739 0.6043 0.5653 0.0080 0.0239
0.4731 0.3994 0.3994 0.1234 0.3878 0.1481 0.1962 0.1962 0.3495 0.3495
0.1729 0.1970 0.1824 0.1886 0.3357 0.3242 0.2973 0.2973 0.2475 0.2598
0.2598 0.2761 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1519.84506579
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402515.68173331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92779942
PAW double counting = 61575.22992216 -59953.73117799
entropy T*S EENTRO = -0.01058118
eigenvalues EBANDS = -3184.18809273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.28041082 eV
energy without entropy = -428.26982964 energy(sigma->0) = -428.27688376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 184) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.1052545E-01 (-0.5155764E-05)
number of electron 674.0000009 magnetization 1.4647337
augmentation part 202.6233723 magnetization 1.1528005
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.650244 electrons x Angstroem
Tr[quadrupol] -14412.105429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079672 eV
added-field ion interaction 166.519340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26030E+01 rms(broyden)= 0.26030E+01
rms(prec ) = 0.31434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
2.7559 2.6462 2.3060 1.8309 1.8309 1.5902 1.5902 1.4314 1.1433 0.4495
0.4495 0.9399 0.9399 0.8942 0.7878 0.7878 0.6211 0.5602 0.0002 0.0268
0.4834 0.4107 0.4107 0.1123 0.4145 0.2199 0.2199 0.1627 0.1726 0.1780
0.1903 0.1978 0.3463 0.3463 0.3239 0.3239 0.3282 0.2970 0.2970 0.2471
0.2471 0.2509 0.2750 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1520.09196073
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402515.18996400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91370201
PAW double counting = 61575.06385536 -59953.56522432
entropy T*S EENTRO = -0.01065100
eigenvalues EBANDS = -3184.90195116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.26988538 eV
energy without entropy = -428.25923437 energy(sigma->0) = -428.26633504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 185) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9635
total energy-change (2. order) : 0.8412213E-01 (-0.1428880E-04)
number of electron 674.0000009 magnetization 1.4460636
augmentation part 202.6229943 magnetization 1.1314457
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.650643 electrons x Angstroem
Tr[quadrupol] -14412.105711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079710 eV
added-field ion interaction 166.559603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26008E+01 rms(broyden)= 0.26008E+01
rms(prec ) = 0.31408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6857
2.7561 2.5221 2.3635 1.8202 1.8202 1.7571 1.4187 1.1421 0.4599 0.4599
0.9173 0.9173 0.7504 0.7504 0.6214 0.5895 0.5895 0.0027 0.0365 0.4552
0.1064 0.3943 0.3943 0.3198 0.3198 0.3334 0.3334 0.3431 0.2242 0.2242
0.1659 0.1719 0.1769 0.1899 0.1919 0.3156 0.2882 0.2466 0.2710 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1520.13218498
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402515.12177888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90020861
PAW double counting = 61575.22778064 -59953.72913908
entropy T*S EENTRO = -0.01075877
eigenvalues EBANDS = -3184.91264776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.18576325 eV
energy without entropy = -428.17500447 energy(sigma->0) = -428.18217699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 186) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14096
total energy-change (2. order) : 0.2196243E+00 (-0.1005303E-03)
number of electron 674.0000009 magnetization 1.4391460
augmentation part 202.6204939 magnetization 1.1275491
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.643926 electrons x Angstroem
Tr[quadrupol] -14412.023357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079063 eV
added-field ion interaction 165.881802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25960E+01 rms(broyden)= 0.25960E+01
rms(prec ) = 0.31365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6801
2.7564 2.4423 2.4423 1.8188 1.8188 1.8219 1.4255 1.1543 0.4639 0.4639
0.9112 0.9112 0.7570 0.7570 0.6343 0.5990 0.5990 0.0046 0.0376 0.4687
0.3933 0.3933 0.1151 0.3692 0.3359 0.3359 0.3317 0.3185 0.3185 0.2165
0.2165 0.2874 0.2874 0.2795 0.2653 0.2452 0.1662 0.1719 0.1901 0.1769
0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1519.45503178
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402514.88257090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91748273
PAW double counting = 61571.88721518 -59950.38249149
entropy T*S EENTRO = -0.01050987
eigenvalues EBANDS = -3184.27868336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.96613890 eV
energy without entropy = -427.95562904 energy(sigma->0) = -427.96263562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 187) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13789
total energy-change (2. order) : 0.3248219E-01 (-0.8529372E-04)
number of electron 674.0000009 magnetization 1.4115968
augmentation part 202.6192020 magnetization 1.0967308
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.648051 electrons x Angstroem
Tr[quadrupol] -14411.898272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079460 eV
added-field ion interaction 166.298097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25935E+01 rms(broyden)= 0.25935E+01
rms(prec ) = 0.31318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
2.7791 2.4448 2.4448 1.9585 1.8084 1.8084 1.4773 1.1683 0.5310 0.5310
0.9197 0.9197 0.7705 0.7705 0.6686 0.6686 0.5911 0.5911 0.0022 0.0260
0.3834 0.3834 0.1051 0.3753 0.3468 0.3468 0.3600 0.3313 0.3154 0.3154
0.2977 0.2330 0.2330 0.2781 0.2655 0.2476 0.2552 0.1900 0.1662 0.1769
0.1743 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1519.87092962
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402512.14727117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89386989
PAW double counting = 61572.14901860 -59950.64304854
entropy T*S EENTRO = -0.01068082
eigenvalues EBANDS = -3187.37486131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.93365672 eV
energy without entropy = -427.92297590 energy(sigma->0) = -427.93009644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 188) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10159
total energy-change (2. order) : 0.1847301E+00 (-0.1769542E-04)
number of electron 674.0000009 magnetization 1.3389580
augmentation part 202.6149830 magnetization 1.0301807
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 1.642911 electrons x Angstroem
Tr[quadrupol] -14411.881488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.078965 eV
added-field ion interaction 165.779388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25898E+01 rms(broyden)= 0.25898E+01
rms(prec ) = 0.31269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
2.9547 2.4680 2.3983 1.9772 1.9772 1.7105 1.7105 0.6123 0.6123 1.1497
0.9087 0.9087 0.9362 0.9362 0.7049 0.7049 0.5901 0.5901 0.0025 0.0175
0.4213 0.4213 0.1090 0.4209 0.3407 0.3407 0.3583 0.1677 0.1686 0.1717
0.1776 0.1900 0.3282 0.3282 0.3284 0.2291 0.2291 0.2483 0.2483 0.3002
0.2656 0.2760 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1519.35271529
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402512.71785910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89492666
PAW double counting = 61571.23697724 -59949.73008725
entropy T*S EENTRO = -0.01049637
eigenvalues EBANDS = -3186.10349010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.74892663 eV
energy without entropy = -427.73843026 energy(sigma->0) = -427.74542784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 189) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12629
total energy-change (2. order) : 0.3446060E+00 (-0.6863367E-04)
number of electron 674.0000009 magnetization 1.3219355
augmentation part 202.6090800 magnetization 1.0285319
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 1.635907 electrons x Angstroem
Tr[quadrupol] -14412.415167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.078294 eV
added-field ion interaction 174.834589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25832E+01 rms(broyden)= 0.25832E+01
rms(prec ) = 0.31191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7236
3.0078 2.7911 2.3810 2.2088 2.2088 1.7294 1.7294 0.5948 0.5948 1.1674
0.9957 0.9957 0.9417 0.9417 0.6909 0.6909 0.6977 0.5719 0.5719 0.0003
0.0192 0.1126 0.3722 0.3722 0.4033 0.4033 0.3925 0.3568 0.1681 0.1709
0.1709 0.1868 0.1763 0.2183 0.2183 0.3306 0.3136 0.3136 0.2509 0.2509
0.2997 0.2677 0.2756 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1528.40858846
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402512.93675729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91529727
PAW double counting = 61569.23090876 -59947.72006400
entropy T*S EENTRO = -0.01020568
eigenvalues EBANDS = -3194.62047518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.40432066 eV
energy without entropy = -427.39411498 energy(sigma->0) = -427.40091877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 190) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8599
total energy-change (2. order) : 0.5962151E-01 (-0.6885278E-05)
number of electron 674.0000009 magnetization 1.5442195
augmentation part 202.6083670 magnetization 1.2547279
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 1.637219 electrons x Angstroem
Tr[quadrupol] -14412.644427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.078419 eV
added-field ion interaction 179.859698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25817E+01 rms(broyden)= 0.25817E+01
rms(prec ) = 0.31178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
2.7534 2.7534 2.6018 2.2374 1.7088 1.7088 1.3814 0.5360 0.5360 1.0286
1.0286 0.9305 0.9305 0.8539 0.6632 0.5723 0.0075 0.0258 0.4891 0.4891
0.3950 0.1329 0.1329 0.3462 0.3462 0.1695 0.1695 0.1739 0.1851 0.1966
0.3392 0.2354 0.2495 0.2495 0.2689 0.2689 0.3204 0.3204 0.2988 0.2988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1533.43357125
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402512.55295575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91640598
PAW double counting = 61568.41642965 -59946.90349261
entropy T*S EENTRO = -0.01015872
eigenvalues EBANDS = -3199.97288597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.34469915 eV
energy without entropy = -427.33454043 energy(sigma->0) = -427.34131291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 191) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17422
total energy-change (2. order) : 0.6804564E+00 (-0.1549667E-02)
number of electron 674.0000009 magnetization 1.4793447
augmentation part 202.5725740 magnetization 1.2399086
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 1.504527 electrons x Angstroem
Tr[quadrupol] -14413.784922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.066223 eV
added-field ion interaction 156.304657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25962E+01 rms(broyden)= 0.25962E+01
rms(prec ) = 0.31271E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.7760 2.7760 2.6078 2.2354 1.7367 1.7367 1.3772 0.5331 0.5331 0.9666
0.9666 0.9327 0.9327 0.7855 0.7855 0.0073 0.5758 0.0345 0.4957 0.4957
0.4636 0.1324 0.1324 0.1683 0.1683 0.1747 0.1804 0.1902 0.3465 0.3465
0.3476 0.3239 0.3165 0.3165 0.3103 0.2883 0.2349 0.2480 0.2480 0.2675
0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1509.89072660
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402547.14983757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10055123
PAW double counting = 61608.38955457 -59986.96022768
entropy T*S EENTRO = -0.00972992
eigenvalues EBANDS = -3141.25366703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.66424279 eV
energy without entropy = -426.65451287 energy(sigma->0) = -426.66099948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 192) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16278
total energy-change (2. order) : 0.1801829E+00 (-0.3451066E-03)
number of electron 674.0000009 magnetization 1.4213457
augmentation part 202.5663949 magnetization 1.1980814
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 1.514458 electrons x Angstroem
Tr[quadrupol] -14412.580485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.067100 eV
added-field ion interaction 143.780561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25915E+01 rms(broyden)= 0.25915E+01
rms(prec ) = 0.31192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
2.8305 2.6565 2.6565 2.2601 1.8315 1.8315 1.3768 1.1384 1.1384 0.5270
0.5270 0.9699 0.9699 0.8546 0.8546 0.0047 0.0263 0.5600 0.4879 0.4879
0.5029 0.4211 0.1446 0.1446 0.3632 0.3372 0.3372 0.1666 0.1666 0.1737
0.1804 0.1920 0.3390 0.3188 0.3188 0.2375 0.2507 0.2507 0.2924 0.2924
0.2741 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1497.36575324
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402539.39781218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02717529
PAW double counting = 61610.98485389 -59989.53218466
entropy T*S EENTRO = -0.00853843
eigenvalues EBANDS = -3136.25169402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.48405986 eV
energy without entropy = -426.47552143 energy(sigma->0) = -426.48121371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 193) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13597
total energy-change (2. order) : 0.1263017E+00 (-0.8969201E-04)
number of electron 674.0000009 magnetization 1.3011500
augmentation part 202.5645830 magnetization 1.0878050
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 1.522646 electrons x Angstroem
Tr[quadrupol] -14411.451559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.067828 eV
added-field ion interaction 126.385819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25894E+01 rms(broyden)= 0.25894E+01
rms(prec ) = 0.31160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7421
3.2808 2.6224 2.6224 2.3935 1.7966 1.7966 1.6908 1.6908 1.3311 0.5178
0.5178 0.9384 0.9384 0.8362 0.8362 0.6963 0.0064 0.0228 0.5340 0.5340
0.4765 0.4765 0.1375 0.3728 0.1735 0.1735 0.1667 0.1667 0.1879 0.1792
0.3391 0.3391 0.2147 0.3382 0.3238 0.3238 0.2998 0.2998 0.2554 0.2554
0.2775 0.2644 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1479.97028349
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402533.12982251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01977960
PAW double counting = 61611.02446475 -59989.55495598
entropy T*S EENTRO = -0.00879333
eigenvalues EBANDS = -3125.00710119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.35775817 eV
energy without entropy = -426.34896484 energy(sigma->0) = -426.35482706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 194) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15237
total energy-change (2. order) : 0.5310213E+00 (-0.2437270E-03)
number of electron 674.0000009 magnetization 1.2220538
augmentation part 202.5571865 magnetization 1.0481349
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.515076 electrons x Angstroem
Tr[quadrupol] -14410.598978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.067155 eV
added-field ion interaction 116.716606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25806E+01 rms(broyden)= 0.25806E+01
rms(prec ) = 0.31051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7568
3.7053 2.6265 2.6265 2.3404 1.9009 1.9009 1.8040 1.8040 1.2694 0.5358
0.5358 0.9364 0.9364 0.8909 0.8201 0.8201 0.5565 0.5565 0.0050 0.0221
0.4854 0.4854 0.4216 0.1444 0.1711 0.1711 0.1670 0.1670 0.1879 0.1791
0.3546 0.3375 0.3375 0.2178 0.3285 0.3206 0.3206 0.2997 0.2997 0.2558
0.2558 0.2727 0.2636 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1470.30174339
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402529.11534791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03280039
PAW double counting = 61615.23779246 -59993.75253634
entropy T*S EENTRO = -0.00801451
eigenvalues EBANDS = -3118.85156134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.82673683 eV
energy without entropy = -425.81872233 energy(sigma->0) = -425.82406533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 195) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12948
total energy-change (2. order) : 0.3619858E+00 (-0.6736222E-04)
number of electron 674.0000009 magnetization 1.2388925
augmentation part 202.5527960 magnetization 1.0880427
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.500526 electrons x Angstroem
Tr[quadrupol] -14410.414508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065871 eV
added-field ion interaction 111.118746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25756E+01 rms(broyden)= 0.25756E+01
rms(prec ) = 0.31003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
3.6350 2.4958 2.3577 1.9805 1.9805 1.8737 1.8737 1.1732 0.4133 0.4133
0.8723 0.8723 0.8189 0.8189 0.7541 0.6249 0.0029 0.5129 0.0273 0.1522
0.1522 0.3871 0.3871 0.3893 0.3528 0.1677 0.1677 0.1762 0.1873 0.1873
0.3245 0.3245 0.3051 0.3051 0.2295 0.2295 0.2758 0.2758 0.2535 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1464.70516746
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402532.08390258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04762260
PAW double counting = 61616.94182674 -59995.45676522
entropy T*S EENTRO = -0.00807424
eigenvalues EBANDS = -3109.93901283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.46475106 eV
energy without entropy = -425.45667682 energy(sigma->0) = -425.46205964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 196) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11303
total energy-change (2. order) :-0.6188568E-01 (-0.2258683E-04)
number of electron 674.0000009 magnetization 1.2245324
augmentation part 202.5529207 magnetization 1.0707719
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.506471 electrons x Angstroem
Tr[quadrupol] -14410.347892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.066394 eV
added-field ion interaction 111.558980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25767E+01 rms(broyden)= 0.25767E+01
rms(prec ) = 0.31008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7264
3.7800 2.4935 2.3467 1.9752 1.9752 1.9886 1.9886 1.1790 0.4071 0.4071
0.8751 0.8751 0.8267 0.8267 0.8212 0.6224 0.0020 0.5022 0.0275 0.4241
0.1550 0.1550 0.3365 0.3365 0.3617 0.3617 0.3579 0.1677 0.1709 0.1737
0.1806 0.1914 0.2166 0.3182 0.3127 0.3127 0.2816 0.2816 0.2505 0.2505
0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.14487838
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402530.71336674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04990291
PAW double counting = 61617.09631213 -59995.60887775
entropy T*S EENTRO = -0.00825851
eigenvalues EBANDS = -3111.81561417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.52663674 eV
energy without entropy = -425.51837823 energy(sigma->0) = -425.52388390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 197) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6787
total energy-change (2. order) : 0.3871745E-01 (-0.1020646E-05)
number of electron 674.0000009 magnetization 1.2133995
augmentation part 202.5518275 magnetization 1.0649426
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.504478 electrons x Angstroem
Tr[quadrupol] -14410.348968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.066219 eV
added-field ion interaction 111.411383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25763E+01 rms(broyden)= 0.25763E+01
rms(prec ) = 0.31002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7283
3.4813 2.1952 2.1952 2.4860 2.3674 1.9823 1.9823 1.0591 0.4102 0.4102
0.9085 0.9085 0.9120 0.7688 0.7688 0.6117 0.6117 0.5798 0.0039 0.0232
0.4393 0.4393 0.1479 0.1479 0.3950 0.3676 0.1673 0.1673 0.1760 0.1823
0.1823 0.3411 0.3073 0.3073 0.3163 0.3163 0.2295 0.2295 0.2817 0.2729
0.2521 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1464.99745739
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402530.94147164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05170770
PAW double counting = 61617.20341409 -59995.71526075
entropy T*S EENTRO = -0.00816175
eigenvalues EBANDS = -3111.40399135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.48791929 eV
energy without entropy = -425.47975754 energy(sigma->0) = -425.48519870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 198) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7297
total energy-change (2. order) :-0.4918175E-01 (-0.3685109E-05)
number of electron 674.0000009 magnetization 1.2260313
augmentation part 202.5515871 magnetization 1.0857216
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.509213 electrons x Angstroem
Tr[quadrupol] -14410.107688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.066636 eV
added-field ion interaction 107.259050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25773E+01 rms(broyden)= 0.25773E+01
rms(prec ) = 0.31016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7349
3.4569 2.3531 2.3531 2.5767 2.4765 1.9535 1.9535 0.9711 0.9711 0.9862
0.7766 0.7766 0.3702 0.3702 0.9026 0.8271 0.6098 0.6098 0.0014 0.0377
0.4839 0.1351 0.1351 0.4218 0.4218 0.3948 0.1686 0.1686 0.1734 0.1823
0.1823 0.3485 0.2269 0.2269 0.3197 0.3197 0.3164 0.3018 0.2777 0.2777
0.2513 0.2617 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1460.84470618
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402530.53727997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05201688
PAW double counting = 61617.38076334 -59995.89111035
entropy T*S EENTRO = -0.00813324
eigenvalues EBANDS = -3107.70645088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.53710103 eV
energy without entropy = -425.52896779 energy(sigma->0) = -425.53438995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 199) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13486
total energy-change (2. order) : 0.2051140E+00 (-0.8050762E-04)
number of electron 674.0000009 magnetization 1.2623635
augmentation part 202.5549039 magnetization 1.0844844
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.504205 electrons x Angstroem
Tr[quadrupol] -14410.317822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.066195 eV
added-field ion interaction 106.903177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25746E+01 rms(broyden)= 0.25746E+01
rms(prec ) = 0.31027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7513
3.4395 2.4631 2.4631 2.5896 2.4605 1.9516 1.9516 1.1544 1.1544 1.0421
0.9423 0.9423 0.3758 0.3758 0.8887 0.8245 0.6642 0.6642 0.0062 0.0062
0.4908 0.4211 0.4211 0.1564 0.1564 0.3818 0.3818 0.1638 0.1752 0.1752
0.1757 0.2992 0.2992 0.3340 0.3179 0.3179 0.3167 0.2169 0.2306 0.2983
0.2521 0.2710 0.2631 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1460.48927505
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402534.44787104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10346102
PAW double counting = 61617.38179951 -59995.89725762
entropy T*S EENTRO = -0.00844192
eigenvalues EBANDS = -3103.28133903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.33198701 eV
energy without entropy = -425.32354509 energy(sigma->0) = -425.32917304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 200) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) : 0.9372642E-01 (-0.1206209E-04)
number of electron 674.0000009 magnetization 1.2623635
augmentation part 202.5549039 magnetization 1.0844844
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.502556 electrons x Angstroem
Tr[quadrupol] -14410.383735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.066050 eV
added-field ion interaction 106.785947 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1460.37219031
Ewald energy TEWEN = 353072.37775370
-Hartree energ DENC = -402535.68543648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10934040
PAW double counting = 61618.02562031 -59996.54028788
entropy T*S EENTRO = -0.00833659
eigenvalues EBANDS = -3101.83973767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.23826059 eV
energy without entropy = -425.22992400 energy(sigma->0) = -425.23548173
--------------------------------------------------------------------------------------------------------
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 -74.8548 2 -74.8356 3 -74.8491 4 -74.8528 5 -74.8434
6 -74.8567 7 -74.8543 8 -74.8544 9 -74.8642 10 -74.8393
11 -74.8607 12 -74.8379 13 -74.8579 14 -74.8456 15 -74.8617
16 -74.8458 17 -75.3590 18 -75.3616 19 -75.3469 20 -75.3501
21 -75.3601 22 -75.3622 23 -75.3562 24 -75.3865 25 -75.3561
26 -75.3482 27 -75.3585 28 -75.3539 29 -75.3657 30 -75.3644
31 -75.3478 32 -75.3786 33 -75.4030 34 -75.3478 35 -75.3885
36 -75.3640 37 -75.3499 38 -75.3492 39 -75.3577 40 -75.3550
41 -75.3615 42 -75.3610 43 -75.3664 44 -75.3616 45 -75.3432
46 -75.3496 47 -75.3867 48 -75.3484 49 -74.9204 50 -74.8131
51 -74.8727 52 -74.8093 53 -74.8877 54 -74.8014 55 -74.8291
56 -74.8254 57 -74.8265 58 -74.8200 59 -74.8199 60 -74.8227
61 -74.8460 62 -74.8371 63 -74.8145 64 -74.8287 65 -40.1466
66 -40.4549 67 -39.2988 68 -40.1057 69 -76.2294 70 -76.3765
71 -73.0927 72 -72.8471 73 -90.2117
E-fermi : -1.1313 XC(G=0): -4.6378 alpha+bet : -5.2255
Fermi energy: -1.1313185002
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2223 1.00000
2 -20.8043 1.00000
3 -19.4442 1.00000
4 -17.5277 1.00000
5 -10.7927 1.00000
6 -9.5791 1.00000
7 -9.4005 1.00000
8 -8.9557 1.00000
9 -8.9544 1.00000
10 -8.9515 1.00000
11 -8.9507 1.00000
12 -8.9465 1.00000
13 -8.9443 1.00000
14 -8.5828 1.00000
15 -8.3062 1.00000
16 -8.2657 1.00000
17 -8.0215 1.00000
18 -8.0199 1.00000
19 -8.0186 1.00000
20 -7.8815 1.00000
21 -7.8802 1.00000
22 -7.8795 1.00000
23 -7.8652 1.00000
24 -7.8601 1.00000
25 -7.8565 1.00000
26 -7.8546 1.00000
27 -7.8530 1.00000
28 -7.8514 1.00000
29 -7.4179 1.00000
30 -7.4158 1.00000
31 -7.4144 1.00000
32 -7.2845 1.00000
33 -7.1233 1.00000
34 -7.1189 1.00000
35 -7.1138 1.00000
36 -7.1112 1.00000
37 -7.1087 1.00000
38 -7.1062 1.00000
39 -7.1051 1.00000
40 -7.1031 1.00000
41 -7.1027 1.00000
42 -7.1006 1.00000
43 -7.0998 1.00000
44 -7.0982 1.00000
45 -7.0955 1.00000
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47 -7.0924 1.00000
48 -7.0079 1.00000
49 -7.0045 1.00000
50 -6.9999 1.00000
51 -6.9488 1.00000
52 -6.9479 1.00000
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54 -6.9453 1.00000
55 -6.9425 1.00000
56 -6.9397 1.00000
57 -6.7551 1.00000
58 -6.7539 1.00000
59 -6.7488 1.00000
60 -6.7475 1.00000
61 -6.7437 1.00000
62 -6.7408 1.00000
63 -6.6341 1.00000
64 -6.6283 1.00000
65 -6.6247 1.00000
66 -6.6239 1.00000
67 -6.6231 1.00000
68 -6.6201 1.00000
69 -6.2791 1.00000
70 -6.2781 1.00000
71 -6.2762 1.00000
72 -6.2739 1.00000
73 -6.2737 1.00000
74 -6.2713 1.00000
75 -6.1938 1.00000
76 -6.1812 1.00000
77 -6.1760 1.00000
78 -6.1274 1.00000
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80 -6.1160 1.00000
81 -6.1151 1.00000
82 -6.1095 1.00000
83 -6.1076 1.00000
84 -6.0779 1.00000
85 -6.0774 1.00000
86 -6.0739 1.00000
87 -6.0712 1.00000
88 -6.0701 1.00000
89 -6.0667 1.00000
90 -5.6946 1.00000
91 -5.6837 1.00000
92 -5.6738 1.00000
93 -5.6672 1.00000
94 -5.6573 1.00000
95 -5.6534 1.00000
96 -5.6319 1.00000
97 -5.6143 1.00000
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99 -5.6086 1.00000
100 -5.6071 1.00000
101 -5.6050 1.00000
102 -5.6021 1.00000
103 -5.6000 1.00000
104 -5.5970 1.00000
105 -5.5967 1.00000
106 -5.5929 1.00000
107 -5.5869 1.00000
108 -5.4955 1.00000
109 -5.4792 1.00000
110 -5.4745 1.00000
111 -5.4676 1.00000
112 -5.4668 1.00000
113 -5.4647 1.00000
114 -5.4500 1.00000
115 -5.2583 1.00000
116 -5.1877 1.00000
117 -5.1791 1.00000
118 -5.1766 1.00000
119 -5.1721 1.00000
120 -5.1671 1.00000
121 -5.1582 1.00000
122 -5.1574 1.00000
123 -5.1515 1.00000
124 -5.0927 1.00000
125 -5.0918 1.00000
126 -5.0856 1.00000
127 -5.0503 1.00000
128 -5.0277 1.00000
129 -5.0271 1.00000
130 -5.0226 1.00000
131 -5.0181 1.00000
132 -5.0084 1.00000
133 -5.0057 1.00000
134 -4.9417 1.00000
135 -4.8805 1.00000
136 -4.8759 1.00000
137 -4.8737 1.00000
138 -4.8717 1.00000
139 -4.8698 1.00000
140 -4.8584 1.00000
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161 -4.3666 1.00000
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165 -4.2662 1.00000
166 -4.2627 1.00000
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168 -4.2557 1.00000
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170 -4.2168 1.00000
171 -4.2085 1.00000
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174 -4.1918 1.00000
175 -4.1878 1.00000
176 -4.1854 1.00000
177 -4.1844 1.00000
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180 -4.1768 1.00000
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182 -4.1696 1.00000
183 -4.1691 1.00000
184 -4.1651 1.00000
185 -4.1620 1.00000
186 -4.1562 1.00000
187 -4.1547 1.00000
188 -4.1529 1.00000
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190 -4.0522 1.00000
191 -4.0415 1.00000
192 -4.0359 1.00000
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194 -4.0291 1.00000
195 -4.0201 1.00000
196 -3.9883 1.00000
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198 -3.9738 1.00000
199 -3.9650 1.00000
200 -3.9634 1.00000
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203 -3.9068 1.00000
204 -3.8940 1.00000
205 -3.8770 1.00000
206 -3.8632 1.00000
207 -3.8562 1.00000
208 -3.8441 1.00000
209 -3.8391 1.00000
210 -3.8185 1.00000
211 -3.7124 1.00000
212 -3.5694 1.00000
213 -3.4925 1.00000
214 -3.4886 1.00000
215 -3.4811 1.00000
216 -3.4781 1.00000
217 -3.4743 1.00000
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219 -3.4313 1.00000
220 -3.4236 1.00000
221 -3.4174 1.00000
222 -3.4167 1.00000
223 -3.4110 1.00000
224 -3.4075 1.00000
225 -3.3582 1.00000
226 -3.3556 1.00000
227 -3.3475 1.00000
228 -3.3358 1.00000
229 -3.2923 1.00000
230 -3.2822 1.00000
231 -3.2445 1.00000
232 -3.2157 1.00000
233 -3.2121 1.00000
234 -3.2095 1.00000
235 -3.2032 1.00000
236 -3.1996 1.00000
237 -3.1945 1.00000
238 -3.1687 1.00000
239 -3.1186 1.00000
240 -3.1095 1.00000
241 -3.1072 1.00000
242 -3.0955 1.00000
243 -3.0872 1.00000
244 -2.8973 1.00000
245 -2.8382 1.00000
246 -2.8297 1.00000
247 -2.8196 1.00000
248 -2.8167 1.00000
249 -2.8161 1.00000
250 -2.8096 1.00000
251 -2.7776 1.00000
252 -2.7658 1.00000
253 -2.7394 1.00000
254 -2.7353 1.00000
255 -2.7328 1.00000
256 -2.7322 1.00000
257 -2.7306 1.00000
258 -2.7235 1.00000
259 -2.7081 1.00000
260 -2.7023 1.00000
261 -2.7006 1.00000
262 -2.6973 1.00000
263 -2.6937 1.00000
264 -2.6744 1.00000
265 -2.5744 1.00000
266 -2.5330 1.00000
267 -2.5268 1.00000
268 -2.5220 1.00000
269 -2.5141 1.00000
270 -2.5119 1.00000
271 -2.5097 1.00000
272 -2.4475 1.00000
273 -2.4405 1.00000
274 -2.4354 1.00000
275 -2.4296 1.00000
276 -2.4134 1.00000
277 -2.4016 1.00000
278 -2.3984 1.00000
279 -2.3930 1.00000
280 -2.3878 1.00000
281 -2.3818 1.00000
282 -2.3760 1.00000
283 -2.3673 1.00000
284 -2.2557 1.00000
285 -2.2511 1.00000
286 -2.2470 1.00000
287 -2.2400 1.00000
288 -2.2356 1.00000
289 -2.2308 1.00000
290 -2.1686 1.00000
291 -2.1321 1.00000
292 -2.1271 1.00000
293 -2.1169 1.00000
294 -2.0213 1.00000
295 -1.9436 1.00000
296 -1.9253 1.00000
297 -1.8467 1.00000
298 -1.7265 1.00000
299 -1.7239 1.00000
300 -1.7199 1.00000
301 -1.7189 1.00000
302 -1.7140 1.00000
303 -1.7130 1.00000
304 -1.6531 1.00000
305 -1.6497 1.00000
306 -1.5309 1.00000
307 -1.5180 1.00000
308 -1.5118 1.00000
309 -1.5086 1.00000
310 -1.5040 1.00000
311 -1.4596 1.00000
312 -1.4351 1.00000
313 -1.3967 1.00000
314 -1.3507 1.00000
315 -1.3323 1.00000
316 -1.3212 1.00000
317 -1.3180 1.00000
318 -1.3086 1.00000
319 -1.2100 1.02424
320 -1.2024 1.03095
321 -1.1563 0.87039
322 -1.1553 0.85822
323 -1.1509 0.80485
324 -1.1482 0.76915
325 -1.1463 0.74084
326 -1.1448 0.71863
327 -1.1403 0.64900
328 -1.1378 0.60826
329 -1.1365 0.58778
330 -1.1283 0.44826
331 -1.1269 0.42583
332 -1.1104 0.17846
333 -1.0919 0.01281
334 -1.0902 0.00438
335 -1.0889 -0.00121
336 -0.9136 -0.00000
337 -0.9097 -0.00000
338 -0.9085 -0.00000
339 -0.9066 -0.00000
340 -0.8994 -0.00000
341 -0.8962 -0.00000
342 -0.8922 -0.00000
343 -0.8874 -0.00000
344 -0.8843 -0.00000
345 -0.8838 -0.00000
346 -0.8804 -0.00000
347 -0.8777 -0.00000
348 -0.8749 -0.00000
349 -0.8021 -0.00000
350 -0.7690 -0.00000
351 -0.7401 -0.00000
352 -0.6014 -0.00000
353 -0.6007 -0.00000
354 -0.6005 -0.00000
355 -0.5739 -0.00000
356 -0.5728 -0.00000
357 -0.5713 -0.00000
358 -0.3874 -0.00000
359 -0.3145 -0.00000
360 -0.2260 -0.00000
361 -0.2079 -0.00000
362 -0.1737 -0.00000
363 0.8754 0.00000
364 0.8765 0.00000
365 0.8783 0.00000
366 0.8787 0.00000
367 0.8806 0.00000
368 0.8822 0.00000
369 0.9156 0.00000
370 1.2005 0.00000
371 1.2082 0.00000
372 1.2236 0.00000
373 1.2295 0.00000
374 1.2351 0.00000
375 1.2436 0.00000
376 1.2611 0.00000
377 1.3182 0.00000
378 1.3822 0.00000
379 1.4181 0.00000
380 1.4271 0.00000
381 1.4284 0.00000
382 1.4314 0.00000
383 1.4668 0.00000
384 1.5136 0.00000
385 1.5476 0.00000
386 1.5554 0.00000
387 1.5607 0.00000
388 1.8961 0.00000
389 1.9055 0.00000
390 1.9148 0.00000
391 2.5327 0.00000
392 2.5506 0.00000
393 2.5639 0.00000
394 2.5677 0.00000
395 2.5931 0.00000
396 2.6275 0.00000
397 3.5806 0.00000
398 3.5993 0.00000
399 3.6052 0.00000
400 3.6180 0.00000
401 3.6806 0.00000
402 3.7686 0.00000
403 4.0480 0.00000
404 4.3165 0.00000
405 4.3698 0.00000
406 4.4292 0.00000
407 4.4339 0.00000
408 4.4455 0.00000
409 4.4708 0.00000
410 4.5019 0.00000
411 4.8450 0.00000
412 4.8615 0.00000
413 4.8665 0.00000
414 4.9622 0.00000
415 5.0224 0.00000
416 5.0415 0.00000
417 5.3055 0.00000
418 5.4228 0.00000
419 5.4676 0.00000
420 5.4948 0.00000
421 5.6364 0.00000
422 5.7340 0.00000
423 5.7448 0.00000
424 5.7620 0.00000
425 5.7921 0.00000
426 5.8054 0.00000
427 5.8402 0.00000
428 6.1807 0.00000
429 6.1958 0.00000
430 6.2021 0.00000
431 6.3371 0.00000
432 6.3866 0.00000
433 6.5546 0.00000
434 6.6138 0.00000
435 6.6415 0.00000
436 6.8673 0.00000
437 7.0646 0.00000
438 9.4941 0.00000
439 9.7603 0.00000
440 10.1855 0.00000
441 10.4903 0.00000
442 11.5498 0.00000
443 11.7975 0.00000
444 11.8913 0.00000
445 12.4267 0.00000
446 12.5328 0.00000
447 12.5382 0.00000
448 12.5877 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -21.2221 1.00000
2 -20.8042 1.00000
3 -19.4441 1.00000
4 -17.5276 1.00000
5 -10.5493 1.00000
6 -9.8721 1.00000
7 -9.5615 1.00000
8 -9.2571 1.00000
9 -9.2527 1.00000
10 -9.1741 1.00000
11 -8.5924 1.00000
12 -8.5346 1.00000
13 -8.3668 1.00000
14 -8.3660 1.00000
15 -8.2382 1.00000
16 -8.0611 1.00000
17 -8.0376 1.00000
18 -8.0302 1.00000
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20 -8.0134 1.00000
21 -7.8502 1.00000
22 -7.8488 1.00000
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24 -7.6953 1.00000
25 -7.6941 1.00000
26 -7.6558 1.00000
27 -7.6281 1.00000
28 -7.6261 1.00000
29 -7.5227 1.00000
30 -7.5196 1.00000
31 -7.4841 1.00000
32 -7.4112 1.00000
33 -7.4094 1.00000
34 -7.3954 1.00000
35 -7.3027 1.00000
36 -7.2940 1.00000
37 -7.2916 1.00000
38 -7.2797 1.00000
39 -7.2671 1.00000
40 -7.2632 1.00000
41 -7.1553 1.00000
42 -7.1514 1.00000
43 -7.1344 1.00000
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47 -6.9821 1.00000
48 -6.9794 1.00000
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50 -6.9494 1.00000
51 -6.9261 1.00000
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56 -6.8900 1.00000
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60 -6.8681 1.00000
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231 -3.2410 1.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ 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) -37.70147
E6 (eV) : -19.9345
E8 (eV) : -17.7669
% E8 : 47.13
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 388668.32479387904.58476************ -533.54490 -172.39875 56.02283
Hartree408852.77770408436.55665************ -195.01018 -98.61028 55.93115
E(xc) -2988.54693 -2988.81209 -3009.53872 -0.68589 -0.13422 0.02666
Local ************************816178.76638 656.85286 264.54767 -117.31442
n-local 311.71198 306.65863 252.12613 -3.58915 0.62441 -1.38978
augment 3381.43474 3378.81912 3506.42368 -0.41304 -0.03627 -0.67968
Kinetic 9843.43567 9824.97131 10178.62096 15.59758 2.91382 -0.19912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67492 -39.61622 -26.67858 0.02524 0.02023 -0.01676
-------------------------------------------------------------------------------------
Total 158.52660 91.08919 199.26461 -60.76749 -3.07339 -7.61910
in kB 82.12582 47.18939 103.23043 -31.48102 -1.59219 -3.94713
external pressure = 77.52 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
-----------------------------------------------------------------------------------------------
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0.626E+01 -.588E+01 -.820E+03 -.688E+01 0.616E+01 0.776E+03 -.209E-01 -.584E-01 0.450E+00 0.644E+00 -.220E+00 0.441E+02
-.141E+02 -.738E+01 -.791E+03 0.162E+02 0.849E+01 0.744E+03 0.164E-01 0.280E-01 0.364E+00 -.219E+01 -.114E+01 0.468E+02
-.753E+01 0.134E+02 -.790E+03 0.859E+01 -.153E+02 0.741E+03 -.425E-01 0.486E-02 0.383E+00 -.104E+01 0.187E+01 0.489E+02
-.215E+01 -.804E+01 -.765E+03 0.146E+01 0.944E+01 0.716E+03 -.390E-02 0.157E-01 0.270E+00 0.687E+00 -.142E+01 0.484E+02
-.841E+01 0.523E+01 -.815E+03 0.103E+02 -.613E+01 0.769E+03 -.135E-01 0.116E+00 0.491E+00 -.183E+01 0.795E+00 0.456E+02
-.584E+01 -.136E+02 -.799E+03 0.656E+01 0.159E+02 0.755E+03 0.106E-01 -.110E+00 0.537E+00 -.733E+00 -.219E+01 0.445E+02
-.118E+01 -.953E+00 -.833E+03 0.160E+01 0.138E+01 0.789E+03 0.782E-02 -.568E-02 0.409E+00 -.430E+00 -.418E+00 0.435E+02
0.302E+01 -.172E+02 -.814E+03 -.405E+01 0.188E+02 0.769E+03 0.836E-02 0.587E-01 0.305E+00 0.102E+01 -.159E+01 0.450E+02
-.281E+01 0.537E+01 -.830E+03 0.327E+01 -.670E+01 0.785E+03 -.244E-01 -.262E-02 0.431E+00 -.441E+00 0.133E+01 0.454E+02
0.122E+02 0.566E+02 -.250E+04 -.178E+02 -.603E+02 0.241E+04 0.377E+00 0.769E+00 0.235E+01 0.538E+01 0.307E+01 0.884E+02
0.193E+02 0.525E+02 -.268E+04 -.254E+02 -.606E+02 0.261E+04 0.338E-01 0.270E+00 0.121E+01 0.602E+01 0.784E+01 0.715E+02
0.595E+02 0.523E+02 -.258E+04 -.685E+02 -.555E+02 0.251E+04 0.594E+00 0.851E+00 0.254E+01 0.847E+01 0.244E+01 0.724E+02
-.118E+02 0.570E+02 -.266E+04 0.127E+02 -.681E+02 0.258E+04 -.435E-01 0.158E+00 0.120E+01 -.899E+00 0.109E+02 0.778E+02
0.158E+02 -.744E+02 -.254E+04 -.219E+02 0.826E+02 0.246E+04 -.320E+00 -.875E+00 0.218E+01 0.637E+01 -.739E+01 0.753E+02
0.948E+01 -.240E+02 -.269E+04 -.104E+02 0.235E+02 0.263E+04 0.655E-01 -.561E-01 0.109E+01 0.823E+00 0.646E+00 0.671E+02
0.469E+02 -.275E+02 -.264E+04 -.503E+02 0.298E+02 0.257E+04 0.423E+00 -.273E+00 0.141E+01 0.302E+01 -.206E+01 0.662E+02
0.687E+01 0.490E+01 -.271E+04 -.790E+01 -.759E+01 0.264E+04 0.170E-01 -.468E-02 0.116E+01 0.103E+01 0.271E+01 0.658E+02
0.120E+02 0.175E+02 -.271E+04 -.126E+02 -.195E+02 0.264E+04 0.513E-01 0.122E+00 0.115E+01 0.579E+00 0.180E+01 0.653E+02
0.404E+01 0.114E+02 -.269E+04 -.276E+00 -.119E+02 0.262E+04 0.808E-01 0.303E-01 0.122E+01 -.385E+01 0.495E+00 0.682E+02
-.201E+02 0.159E+02 -.270E+04 0.259E+02 -.203E+02 0.263E+04 0.588E-02 0.771E-01 0.117E+01 -.574E+01 0.425E+01 0.698E+02
-.703E+02 0.227E+02 -.260E+04 0.812E+02 -.234E+02 0.251E+04 -.532E+00 0.217E+00 0.132E+01 -.102E+02 0.539E+00 0.832E+02
-.102E+02 -.170E+02 -.270E+04 0.116E+02 0.204E+02 0.264E+04 -.371E-01 -.555E-01 0.112E+01 -.127E+01 -.330E+01 0.656E+02
-.393E+02 -.763E+02 -.255E+04 0.436E+02 0.876E+02 0.247E+04 -.382E+00 -.475E+00 0.640E+00 -.385E+01 -.106E+02 0.780E+02
-.582E+01 -.430E+02 -.269E+04 0.643E+01 0.486E+02 0.262E+04 -.348E-01 -.114E+00 0.111E+01 -.569E+00 -.550E+01 0.669E+02
-.283E+02 -.250E+02 -.268E+04 0.341E+02 0.300E+02 0.261E+04 -.308E-01 -.387E-01 0.117E+01 -.577E+01 -.491E+01 0.689E+02
-.505E+02 0.777E+02 -.300E+03 0.588E+02 -.899E+02 0.282E+03 -.487E+01 0.856E+01 -.953E+00 -.111E+01 0.331E+00 0.186E+02
-.446E+02 -.658E+02 -.278E+03 0.516E+02 0.778E+02 0.259E+03 -.357E+01 -.610E+01 0.483E+01 -.183E+01 -.417E+01 0.127E+02
-.457E+02 0.287E+02 -.323E+03 0.473E+02 -.306E+02 0.312E+03 -.740E+01 0.303E+01 -.220E+01 0.608E+01 -.123E+01 0.135E+02
0.134E+02 -.913E+02 -.331E+03 -.171E+02 0.103E+03 0.325E+03 -.613E-01 -.806E+01 -.196E+01 0.362E+01 -.290E+01 0.813E+01
-.141E+02 -.482E+02 -.183E+04 -.212E+02 0.794E+02 0.176E+04 0.327E+02 -.788E+01 -.248E+02 -.206E+01 -.214E+02 0.995E+02
0.143E+03 0.977E+01 -.187E+04 -.204E+03 -.273E+02 0.181E+04 0.340E+02 0.251E+02 0.100E+02 0.269E+02 -.763E+01 0.569E+02
-.204E+03 0.147E+03 -.162E+04 0.288E+03 -.197E+03 0.154E+04 -.258E+02 0.153E+02 0.209E+02 -.470E+02 0.282E+02 0.505E+02
0.156E+03 -.782E+02 -.163E+04 -.254E+03 0.132E+03 0.158E+04 0.287E+02 -.158E+02 0.956E+01 0.532E+02 -.287E+02 0.275E+02
-.354E+02 0.309E+02 -.169E+04 0.509E+02 -.407E+02 0.172E+04 0.313E+01 -.311E+00 0.223E+02 -.138E+02 0.760E+01 -.302E+02
-----------------------------------------------------------------------------------------------
-.809E+02 0.149E+02 -.210E+04 0.199E-12 0.242E-12 0.164E-10 0.570E+02 0.143E+02 0.434E+02 0.236E+02 -.289E+02 0.206E+04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00267 6.36663 0.01918 0.009907 -0.005333 -0.227503
9.61909 8.76663 0.01480 0.002548 -0.003802 -0.208699
8.23312 6.36705 0.01794 0.002631 -0.007239 -0.229529
6.84497 8.76748 0.02377 0.002443 -0.003418 -0.229183
12.38791 3.96476 0.02042 0.009335 -0.005826 -0.194002
11.00459 1.56256 0.02949 0.008466 -0.014605 -0.225894
9.61874 3.96452 0.02128 0.009442 -0.001855 -0.221758
2.69013 1.56587 0.02248 0.003628 -0.009500 -0.199773
15.16019 8.76663 0.02813 0.011454 -0.005765 -0.218780
13.77217 6.36769 0.01570 0.007800 -0.007402 -0.220824
12.38785 8.76565 0.02138 0.006061 -0.010560 -0.223909
5.45899 6.36686 0.01436 0.003505 -0.005343 -0.225856
8.23139 1.56200 0.02572 0.002947 -0.010455 -0.214544
6.84724 3.96343 0.01837 0.000660 -0.005065 -0.226792
5.46036 1.56348 0.02677 0.001770 -0.007428 -0.203237
4.07379 3.96378 0.01769 0.004205 -0.001796 -0.207715
12.38874 7.16175 2.31756 0.005649 -0.014710 -0.044702
11.00565 4.75863 2.31540 -0.001348 -0.006633 -0.047120
9.61999 7.16481 2.31280 0.006363 -0.017552 -0.046094
13.77520 4.76102 2.30851 0.013809 -0.002023 -0.035352
11.00488 9.56117 2.32254 0.009865 -0.001637 -0.031473
4.08094 2.36393 2.32412 0.007685 0.014337 -0.015179
8.23633 9.56722 2.31313 0.006140 -0.009447 -0.016971
12.39570 2.35972 2.32246 -0.000000 0.018515 -0.011379
8.23367 4.76044 2.30834 0.000911 -0.012945 -0.054715
6.84474 7.16249 2.30924 0.002697 -0.008060 -0.050527
5.46032 4.75959 2.30593 0.017244 0.006543 -0.045199
15.16039 7.16010 2.31374 0.002950 -0.011908 -0.034572
9.62003 2.35669 2.31955 0.004878 0.002275 -0.038121
13.77393 9.56142 2.32520 0.011240 -0.004241 -0.015556
6.84685 2.36027 2.32161 0.022083 0.014581 -0.038164
16.54823 9.55807 2.33078 0.001199 0.000415 -0.019387
5.46408 3.15607 4.57813 0.054677 0.014181 0.080140
4.07050 5.55494 4.55307 0.001243 -0.014665 -0.021784
2.68898 3.15497 4.57871 0.022936 0.006040 0.023084
12.38599 5.55241 4.56926 0.011048 -0.013025 -0.006215
6.84627 0.75714 4.58667 0.001505 0.008096 0.009461
11.00348 7.95908 4.58033 0.000801 0.003224 -0.006362
4.07506 0.76082 4.58315 0.002590 0.002336 -0.000664
13.77547 7.96374 4.57527 0.008982 0.001133 0.001705
9.62527 5.55541 4.56100 0.020187 -0.004669 -0.034147
8.24136 3.15242 4.56651 -0.022291 -0.000948 -0.038474
6.84952 5.55882 4.54868 0.003621 -0.009558 -0.057705
11.01018 3.14598 4.57479 0.015570 0.003590 0.004881
8.23205 7.97679 4.55715 0.006423 -0.000529 -0.000837
1.30346 0.75825 4.58590 0.006141 0.002296 -0.005859
5.46072 7.95813 4.58076 0.007005 -0.017578 -0.001206
9.62034 0.75464 4.58843 -0.005735 0.001708 0.005462
6.84679 3.94705 6.83710 0.105531 0.088602 0.488720
5.45609 1.54497 6.88803 0.004127 -0.014418 0.144699
4.05350 3.95125 6.85281 0.015535 0.072654 0.302021
8.23328 1.54983 6.88500 0.012904 -0.021892 0.094779
5.45984 6.36144 6.83130 -0.078505 -0.043507 0.284272
15.15656 8.75681 6.89024 0.005370 0.015226 0.129814
13.75794 6.36327 6.84337 0.009853 -0.006440 0.103992
12.38685 8.75715 6.88691 0.010809 0.005629 0.117578
2.68232 1.54879 6.88783 0.006180 0.001035 0.122994
12.38237 3.95266 6.87843 0.000851 0.007549 0.118083
11.00196 1.55048 6.89202 0.010775 -0.003433 0.105276
9.63380 3.95040 6.85504 0.072926 -0.014608 -0.004288
9.61918 8.76177 6.88079 0.006920 -0.011439 0.117825
8.25086 6.38162 6.81291 0.030600 0.139275 -0.162880
6.84867 8.76110 6.88318 0.006807 0.012616 0.118679
11.00523 6.35806 6.87822 0.007970 -0.004681 0.120679
8.19447 3.94820 9.35350 2.330333 -3.339980 -0.676527
8.13630 5.39106 8.74203 1.644009 1.707068 -1.113811
5.55810 4.85139 9.53293 0.333969 -0.109349 0.093931
4.70147 6.13851 9.50790 -0.097111 0.220596 0.304697
7.71897 4.73899 9.29533 -4.733144 1.866997 -0.113421
4.67326 5.19026 9.28457 -0.419529 -0.056871 -0.844420
8.70462 3.50145 10.97918 11.420256 -6.710837 -7.255306
6.42293 4.78990 11.44971 -15.825636 8.861565 -3.942018
7.67210 4.09994 11.84321 4.785330 -2.505106 15.415660
-----------------------------------------------------------------------------------
total drift: -0.337827 0.340357 2.022337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -462.9397331881 eV
energy without entropy= -462.9313966009 energy(sigma->0) = -462.93695433
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.215 7.297 7.888
2 0.376 0.214 7.292 7.881
3 0.376 0.215 7.298 7.889
4 0.377 0.215 7.299 7.890
5 0.376 0.214 7.285 7.876
6 0.378 0.214 7.302 7.895
7 0.377 0.214 7.295 7.887
8 0.377 0.214 7.294 7.886
9 0.377 0.215 7.297 7.889
10 0.376 0.214 7.294 7.884
11 0.377 0.215 7.302 7.893
12 0.376 0.214 7.294 7.883
13 0.377 0.215 7.298 7.889
14 0.376 0.214 7.292 7.883
15 0.377 0.215 7.294 7.886
16 0.376 0.214 7.288 7.879
17 0.366 0.273 7.327 7.965
18 0.366 0.274 7.306 7.945
19 0.365 0.273 7.313 7.951
20 0.366 0.274 7.321 7.960
21 0.365 0.273 7.326 7.965
22 0.366 0.274 7.313 7.953
23 0.366 0.274 7.305 7.944
24 0.366 0.274 7.312 7.953
25 0.366 0.274 7.317 7.957
26 0.365 0.274 7.318 7.957
27 0.366 0.274 7.316 7.956
28 0.366 0.273 7.321 7.960
29 0.366 0.274 7.322 7.961
30 0.366 0.273 7.317 7.956
31 0.365 0.274 7.312 7.951
32 0.366 0.274 7.312 7.952
33 0.367 0.276 7.291 7.934
34 0.366 0.274 7.305 7.945
35 0.366 0.276 7.311 7.953
36 0.365 0.274 7.309 7.948
37 0.365 0.272 7.311 7.948
38 0.365 0.272 7.310 7.947
39 0.365 0.273 7.315 7.954
40 0.365 0.273 7.307 7.945
41 0.366 0.274 7.307 7.948
42 0.367 0.274 7.315 7.956
43 0.367 0.275 7.308 7.951
44 0.366 0.275 7.309 7.950
45 0.366 0.274 7.296 7.935
46 0.365 0.274 7.300 7.940
47 0.366 0.275 7.302 7.943
48 0.365 0.273 7.316 7.954
49 0.363 0.218 7.252 7.833
50 0.374 0.211 7.299 7.884
51 0.363 0.212 7.287 7.861
52 0.374 0.211 7.283 7.868
53 0.366 0.216 7.277 7.858
54 0.374 0.212 7.286 7.872
55 0.375 0.213 7.275 7.864
56 0.375 0.213 7.279 7.867
57 0.375 0.213 7.288 7.876
58 0.375 0.212 7.280 7.867
59 0.375 0.212 7.280 7.867
60 0.373 0.213 7.293 7.880
61 0.376 0.215 7.284 7.875
62 0.381 0.222 7.288 7.891
63 0.375 0.212 7.284 7.871
64 0.375 0.213 7.284 7.872
65 1.223 0.740 0.396 2.358
66 1.231 0.724 0.369 2.324
67 1.142 0.638 0.347 2.126
68 1.175 0.625 0.349 2.149
69 0.148 0.616 0.000 0.764
70 0.147 0.632 0.000 0.780
71 0.151 0.289 0.000 0.440
72 0.152 0.246 0.000 0.398
73 0.456 0.555 0.030 1.040
--------------------------------------------------
tot 29.52 20.68 468.70 518.90
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.001 0.002
2 0.000 0.000 0.001 0.001
3 0.000 0.000 0.002 0.002
4 0.000 0.000 -0.000 0.000
5 0.000 0.000 0.001 0.001
6 0.000 0.000 0.001 0.001
7 0.000 0.000 0.001 0.001
8 0.000 0.000 -0.001 -0.000
9 0.000 0.000 0.000 0.001
10 0.000 0.000 0.001 0.001
11 0.000 0.000 0.001 0.001
12 0.000 0.000 0.001 0.001
13 0.000 0.000 0.001 0.001
14 0.000 0.000 0.002 0.003
15 0.000 0.000 0.001 0.001
16 0.000 0.000 0.000 0.000
17 0.000 0.000 0.006 0.006
18 0.000 0.000 0.004 0.004
19 0.000 0.000 0.004 0.004
20 0.000 0.000 0.005 0.005
21 0.000 0.000 0.004 0.005
22 0.000 0.000 0.000 0.001
23 0.000 0.000 -0.001 -0.001
24 0.000 0.000 -0.001 -0.001
25 0.000 0.000 0.006 0.006
26 0.000 0.000 0.003 0.003
27 0.000 0.000 0.003 0.004
28 0.000 0.000 0.003 0.004
29 0.000 0.000 0.005 0.005
30 0.000 0.000 0.004 0.004
31 0.000 0.000 0.003 0.003
32 0.000 0.000 0.002 0.002
33 0.000 0.000 -0.003 -0.002
34 0.000 0.000 0.004 0.004
35 0.000 0.000 0.000 0.000
36 0.000 0.000 0.003 0.003
37 0.000 0.000 0.004 0.004
38 0.000 0.000 0.004 0.004
39 -0.000 0.000 -0.001 -0.001
40 0.000 0.000 0.005 0.005
41 0.000 0.000 0.005 0.005
42 0.000 0.000 0.004 0.005
43 0.000 0.000 0.002 0.002
44 0.000 0.000 0.002 0.002
45 0.000 0.000 0.000 0.000
46 -0.000 0.000 -0.000 -0.000
47 0.000 0.000 0.002 0.003
48 0.000 0.000 0.003 0.003
49 -0.000 0.000 -0.008 -0.008
50 0.000 0.000 -0.001 -0.000
51 -0.000 0.000 -0.002 -0.001
52 0.000 0.000 0.001 0.001
53 0.000 0.000 0.000 0.000
54 0.000 0.000 0.002 0.002
55 -0.000 0.000 0.001 0.001
56 -0.000 0.000 0.002 0.002
57 0.000 0.000 0.000 0.000
58 0.000 0.000 0.001 0.001
59 0.000 0.000 0.001 0.001
60 0.000 0.000 -0.000 0.000
61 -0.000 0.000 0.000 0.000
62 -0.000 0.000 -0.001 -0.001
63 -0.000 0.000 0.001 0.001
64 0.000 0.000 0.002 0.002
65 0.000 -0.001 -0.002 -0.003
66 0.000 -0.001 -0.001 -0.001
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.002 0.000 -0.002
70 -0.000 -0.000 -0.000 -0.000
71 0.001 -0.003 -0.000 -0.002
72 0.001 -0.000 -0.000 0.001
73 0.006 0.012 -0.001 0.017
--------------------------------------------------
tot 0.01 0.02 0.09 0.12
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): 15743.103
User time (sec): 14785.421
System time (sec): 957.682
Elapsed time (sec): 15753.909
Maximum memory used (kb): 217636.
Average memory used (kb): N/A
Minor page faults: 360907
Major page faults: 0
Voluntary context switches: 6806