iterations/neb1_max2_image04_iter8_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 23:37:35
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- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 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 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 2 2.77 15 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
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 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 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 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 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 31 2.80 29 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- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 36 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 23 2.77 38 2.77 25 2.78 26 2.78
18 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 38 2.77 31 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 21 2.77 24 2.77 39 2.77
20 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 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 2.75 32 2.77 40 2.77 26 2.77 20 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 24 2.77 18 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
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- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 49 2.77 43 2.77 34 2.78 27 2.78
42 2.78 35 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 20 2.77 34 2.77 55 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 21 2.77 38 2.77 39 2.77 48 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 41 2.77 45 2.77 40 2.77 37 2.77 39 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.77 19 2.77 42 2.77 38 2.77 43 2.78
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.76 24 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.80 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 47 2.77 38 2.77
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 53 2.77 32 2.77 45 2.77 40 2.77 48 2.77 34 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 40 2.76 32 2.76 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.413 0.410 0.235- 66 2.68 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.77 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 57 2.77 63 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 0.237- 66 2.74 58 2.75 59 2.77 64 2.77 52 2.78 49 2.78 62 2.79 44 2.80
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.14 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.79 60 2.79
53 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 41 2.81
36 2.81
65 0.567 0.373 0.326- 71 1.28 66 1.95
66 0.457 0.558 0.300- 69 1.10 65 1.95 62 2.14 49 2.68 60 2.74
67 0.248 0.504 0.330- 70 1.00 68 1.59
68 0.103 0.646 0.329- 70 0.99 67 1.59
69 0.429 0.538 0.334- 66 1.10
70 0.151 0.550 0.317- 68 0.99 67 1.00
71 0.605 0.352 0.368- 65 1.28
72 0.325 0.480 0.392-
73 0.471 0.461 0.395-
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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660730280 0.663055900 0.000709690
0.410958760 0.913074020 0.000541220
0.410938550 0.663144440 0.000770740
0.160765580 0.913101140 0.000978070
0.910683360 0.412930530 0.000744570
0.911086970 0.162719690 0.001065910
0.661001100 0.412937310 0.000848200
0.160994040 0.162955860 0.000704500
0.910791050 0.913046030 0.001117530
0.910499640 0.663212340 0.000601950
0.660710870 0.912994530 0.000780010
0.160758470 0.663131370 0.000633880
0.660992800 0.162718420 0.000938270
0.411139640 0.412808010 0.000749710
0.411011200 0.162804130 0.000891510
0.160905890 0.412843920 0.000602610
0.744325450 0.745852460 0.079787740
0.744683720 0.495486880 0.079835490
0.494448490 0.746146110 0.079694770
0.994328250 0.495737960 0.079399900
0.494566730 0.995734600 0.079970130
0.244745300 0.245878510 0.079840880
0.244622060 0.996212690 0.079698430
0.994987880 0.245396010 0.079907090
0.494640860 0.495716150 0.079647290
0.244278540 0.745804150 0.079698100
0.244562520 0.495526930 0.079418420
0.994513980 0.745620610 0.079789460
0.744964170 0.245235480 0.079939880
0.744353040 0.995699620 0.080108910
0.494606740 0.245648230 0.079945370
0.994883360 0.995084670 0.080407200
0.328509610 0.328225370 0.157481250
0.077779420 0.578167030 0.156746430
0.077719010 0.328150250 0.157347970
0.827884510 0.578025020 0.157292070
0.578112440 0.078646490 0.157916020
0.577960000 0.828618520 0.157730470
0.327816970 0.078965700 0.157742320
0.827694270 0.829222320 0.157570100
0.578686820 0.578284970 0.157235280
0.579359760 0.328006400 0.157344510
0.328065650 0.578602770 0.156851900
0.828924210 0.327405220 0.157670900
0.327188080 0.830217200 0.157100790
0.077911550 0.078509950 0.157932430
0.078373800 0.827943340 0.158144930
0.828483190 0.078184030 0.158071840
0.412704190 0.409795980 0.235486160
0.411651730 0.160430900 0.237024110
0.160033580 0.409969940 0.235391610
0.661936070 0.160844700 0.237136720
0.161465050 0.660988770 0.235902110
0.910927640 0.911570660 0.237294440
0.909438630 0.662085840 0.235477260
0.661146390 0.911638930 0.237078490
0.161157390 0.160780120 0.237016550
0.910839340 0.411187900 0.236772160
0.911488800 0.161072990 0.237346070
0.662706180 0.411063030 0.236664040
0.411329240 0.912016410 0.236911950
0.411931500 0.663618800 0.234912510
0.161462220 0.911997880 0.237116760
0.661387960 0.661765560 0.236863550
0.567061280 0.372689630 0.326185090
0.456776020 0.557848160 0.299582980
0.247744710 0.504483140 0.330005600
0.102884930 0.646097090 0.329356240
0.429459660 0.538242520 0.334014990
0.151108000 0.550252110 0.317059800
0.605476000 0.351769440 0.368419540
0.324936620 0.479627140 0.391851490
0.471162430 0.461048520 0.394964540
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)
0.030065516 -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 0.970587
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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 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)
0.66073028 0.66305590 0.00070969
0.41095876 0.91307402 0.00054122
0.41093855 0.66314444 0.00077074
0.16076558 0.91310114 0.00097807
0.91068336 0.41293053 0.00074457
0.91108697 0.16271969 0.00106591
0.66100110 0.41293731 0.00084820
0.16099404 0.16295586 0.00070450
0.91079105 0.91304603 0.00111753
0.91049964 0.66321234 0.00060195
0.66071087 0.91299453 0.00078001
0.16075847 0.66313137 0.00063388
0.66099280 0.16271842 0.00093827
0.41113964 0.41280801 0.00074971
0.41101120 0.16280413 0.00089151
0.16090589 0.41284392 0.00060261
0.74432545 0.74585246 0.07978774
0.74468372 0.49548688 0.07983549
0.49444849 0.74614611 0.07969477
0.99432825 0.49573796 0.07939990
0.49456673 0.99573460 0.07997013
0.24474530 0.24587851 0.07984088
0.24462206 0.99621269 0.07969843
0.99498788 0.24539601 0.07990709
0.49464086 0.49571615 0.07964729
0.24427854 0.74580415 0.07969810
0.24456252 0.49552693 0.07941842
0.99451398 0.74562061 0.07978946
0.74496417 0.24523548 0.07993988
0.74435304 0.99569962 0.08010891
0.49460674 0.24564823 0.07994537
0.99488336 0.99508467 0.08040720
0.32850961 0.32822537 0.15748125
0.07777942 0.57816703 0.15674643
0.07771901 0.32815025 0.15734797
0.82788451 0.57802502 0.15729207
0.57811244 0.07864649 0.15791602
0.57796000 0.82861852 0.15773047
0.32781697 0.07896570 0.15774232
0.82769427 0.82922232 0.15757010
0.57868682 0.57828497 0.15723528
0.57935976 0.32800640 0.15734451
0.32806565 0.57860277 0.15685190
0.82892421 0.32740522 0.15767090
0.32718808 0.83021720 0.15710079
0.07791155 0.07850995 0.15793243
0.07837380 0.82794334 0.15814493
0.82848319 0.07818403 0.15807184
0.41270419 0.40979598 0.23548616
0.41165173 0.16043090 0.23702411
0.16003358 0.40996994 0.23539161
0.66193607 0.16084470 0.23713672
0.16146505 0.66098877 0.23590211
0.91092764 0.91157066 0.23729444
0.90943863 0.66208584 0.23547726
0.66114639 0.91163893 0.23707849
0.16115739 0.16078012 0.23701655
0.91083934 0.41118790 0.23677216
0.91148880 0.16107299 0.23734607
0.66270618 0.41106303 0.23666404
0.41132924 0.91201641 0.23691195
0.41193150 0.66361880 0.23491251
0.16146222 0.91199788 0.23711676
0.66138796 0.66176556 0.23686355
0.56706128 0.37268963 0.32618509
0.45677602 0.55784816 0.29958298
0.24774471 0.50448314 0.33000560
0.10288493 0.64609709 0.32935624
0.42945966 0.53824252 0.33401499
0.15110800 0.55025211 0.31705980
0.60547600 0.35176944 0.36841954
0.32493662 0.47962714 0.39185149
0.47116243 0.46104852 0.39496454
position of ions in cartesian coordinates (Angst):
11.00106645 6.36635531 0.02061821
9.61783757 8.76691337 0.01572375
8.23214160 6.36720543 0.02239186
6.84412142 8.76717376 0.02841529
12.38571372 3.96476748 0.02163155
11.00315745 1.56235901 0.03096726
9.61754933 3.96483258 0.02464226
2.68826216 1.56462661 0.02046742
15.15927248 8.76664462 0.03246694
13.77110131 6.36785737 0.01748810
12.38637332 8.76615014 0.02266117
5.45834790 6.36707993 0.01841574
8.23038163 1.56234682 0.02725901
6.84664381 3.96359110 0.02178088
5.45933603 1.56316977 0.02590052
4.07252659 3.96393589 0.01750727
12.38685616 7.16132948 2.31802631
11.00293942 4.75743527 2.31941356
9.61812340 7.16414898 2.31532531
13.77211493 4.75984603 2.30675862
11.00301540 9.56058193 2.32332518
4.07648140 2.36081144 2.31957015
8.23455438 9.56517233 2.31543164
12.39167033 2.35617870 2.32149371
8.23201045 4.75963662 2.31394590
6.84261882 7.16086563 2.31542205
5.45836825 4.75781982 2.30729667
15.15938585 7.15910337 2.31807628
9.61879284 2.35463737 2.32244634
13.77217706 9.56024607 2.32735707
6.84539338 2.35860040 2.32260584
16.54637245 9.55434160 2.33602312
5.46165347 3.15146781 4.57521019
4.06737206 5.55129174 4.55386189
2.68074701 3.15074654 4.57133808
12.38292414 5.54992822 4.56971405
6.84544699 0.75512713 4.58784130
11.00118867 7.95601082 4.58245063
4.07221595 0.75819204 4.58279490
13.77331442 7.96180822 4.57779149
9.62153556 5.55242414 4.56806416
8.24158987 3.14936536 4.57123756
6.84468570 5.55547551 4.55692605
11.00515309 3.14359311 4.58071998
8.22976795 7.97136060 4.56415690
1.29901339 0.75381614 4.58831805
5.45858415 7.94952805 4.59449169
9.61871857 0.75068680 4.59236825
6.84729279 3.93467099 6.84144098
5.45328164 1.54038311 6.88612214
4.04692361 3.93634127 6.83869408
8.23045270 1.54435623 6.88939373
5.45430428 6.34650768 6.85352533
15.15260820 8.75247880 6.89397588
13.75309330 6.35704124 6.84118242
12.38368719 8.75313430 6.88770201
2.67801210 1.54373616 6.88590250
12.37778288 3.94803556 6.87880239
10.99848410 1.54654816 6.89547585
9.62606340 3.94683661 6.87566124
9.61608224 8.75675869 6.88286362
8.24577993 6.37176001 6.82477507
6.84572913 8.75658077 6.88881385
11.00120514 6.35396606 6.88145749
8.35293708 3.57839302 9.47646368
8.15663243 5.35619937 8.70360822
5.54329716 4.84381319 9.58745871
4.72228114 6.20352468 9.56859324
7.74509584 5.16795510 9.70394116
4.72561368 5.28326562 9.21135200
8.66286719 3.37752705 10.70347633
6.26132809 4.60515740 11.38423100
7.77952923 4.42677411 11.47467261
--------------------------------------------------------------------------------------------------------
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 4614 (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 : 8984
total energy-change (2. order) : 0.4219326E+04 (-0.2537332E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14367.836323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005111 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742594
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403928.61735497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95848973
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00031346
eigenvalues EBANDS = 2485.55212686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.32557675 eV
energy without entropy = 4219.32526329 energy(sigma->0) = 4219.32547227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4320756E+04 (-0.3916997E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14367.836323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005111 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742594
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403928.61735497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95848973
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00281227
eigenvalues EBANDS = -1835.20588897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.42994027 eV
energy without entropy = -101.43275254 energy(sigma->0) = -101.43087770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3237752E+03 (-0.3024028E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14367.836323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005111 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742594
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403928.61735497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95848973
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00944837
eigenvalues EBANDS = -2158.98769380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.20510900 eV
energy without entropy = -425.21455737 energy(sigma->0) = -425.20825846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8730465E+01 (-0.8614855E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14367.836323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005111 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742594
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403928.61735497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95848973
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01068477
eigenvalues EBANDS = -2167.71939480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.93557361 eV
energy without entropy = -433.94625838 energy(sigma->0) = -433.93913520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.2949506E+00 (-0.2942196E+00)
number of electron 674.0000010 magnetization 69.8641222
augmentation part 188.1814842 magnetization 53.6580229
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14367.836323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97106E+01 rms(broyden)= 0.97102E+01
rms(prec ) = 0.97913E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742594
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403928.61735497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95848973
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01069662
eigenvalues EBANDS = -2168.01435729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.23052425 eV
energy without entropy = -434.24122087 energy(sigma->0) = -434.23408979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9672
total energy-change (2. order) : 0.4291437E+02 (-0.1068603E+02)
number of electron 674.0000010 magnetization 67.7620586
augmentation part 200.2213636 magnetization 51.6472479
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.973284 electrons x Angstroem
Tr[quadrupol] -14354.510275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027713 eV
added-field ion interaction 11.109366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78700E+01 rms(broyden)= 0.78688E+01
rms(prec ) = 0.86640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7442
0.7442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.73396809
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403071.72546880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40847178
PAW double counting = 51834.32984314 -50126.21101573
entropy T*S EENTRO = 0.02001494
eigenvalues EBANDS = -2907.79462314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.31615771 eV
energy without entropy = -391.33617264 energy(sigma->0) = -391.32282935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11343
total energy-change (2. order) :-0.4055641E+03 (-0.3911638E+02)
number of electron 674.0000009 magnetization 66.4755982
augmentation part 181.6973625 magnetization 46.8045181
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -6.742763 electrons x Angstroem
Tr[quadrupol] -14364.226349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.330068 eV
added-field ion interaction -318.377492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14989E+02 rms(broyden)= 0.14988E+02
rms(prec ) = 0.20389E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5010
0.8795 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1033.94475491
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403896.08870072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.91157269
PAW double counting = 54661.06664358 -52975.58733929
entropy T*S EENTRO = 0.01287808
eigenvalues EBANDS = -2126.06272090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -796.88025963 eV
energy without entropy = -796.89313771 energy(sigma->0) = -796.88455232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10017
total energy-change (2. order) : 0.3193096E+03 (-0.9962998E+01)
number of electron 674.0000010 magnetization 62.8804832
augmentation part 195.0674417 magnetization 51.9212623
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.044875 electrons x Angstroem
Tr[quadrupol] -14372.357784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031939 eV
added-field ion interaction 43.101562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83201E+01 rms(broyden)= 0.83196E+01
rms(prec ) = 0.93734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5869
1.2915 0.3335 0.1357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.72193727
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403743.03639676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70160151
PAW double counting = 56252.57979631 -54587.77662251
entropy T*S EENTRO = -0.01598746
eigenvalues EBANDS = -2300.66763077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.57065039 eV
energy without entropy = -477.55466293 energy(sigma->0) = -477.56532124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10295
total energy-change (2. order) : 0.5985102E+02 (-0.7480333E+01)
number of electron 674.0000010 magnetization 59.6222698
augmentation part 200.2968552 magnetization 50.9495117
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.699050 electrons x Angstroem
Tr[quadrupol] -14348.451965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014296 eV
added-field ion interaction -22.579027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60952E+01 rms(broyden)= 0.60950E+01
rms(prec ) = 0.82594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7104
1.7820 0.6350 0.3123 0.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.05899144
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403003.16708877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.58034385
PAW double counting = 59573.08858720 -57945.87187469
entropy T*S EENTRO = -0.00103602
eigenvalues EBANDS = -2884.33020540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71963036 eV
energy without entropy = -417.71859435 energy(sigma->0) = -417.71928502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10238
total energy-change (2. order) : 0.5184508E+02 (-0.2774827E+01)
number of electron 674.0000010 magnetization 57.5972091
augmentation part 199.9571605 magnetization 41.7734273
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.296189 electrons x Angstroem
Tr[quadrupol] -14376.731708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049151 eV
added-field ion interaction -34.131730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23708E+01 rms(broyden)= 0.23705E+01
rms(prec ) = 0.25676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
1.9930 0.5788 0.5788 0.3043 0.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.47143381
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403658.59396549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.31239112
PAW double counting = 60750.53263373 -59124.95550940
entropy T*S EENTRO = -0.02565480
eigenvalues EBANDS = -2169.53853249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.87455150 eV
energy without entropy = -365.84889670 energy(sigma->0) = -365.86599990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) :-0.1099622E+01 (-0.1356797E+01)
number of electron 674.0000010 magnetization 56.3700841
augmentation part 201.3529169 magnetization 41.0228244
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.084264 electrons x Angstroem
Tr[quadrupol] -14369.523742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction -2.721701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19191E+01 rms(broyden)= 0.19185E+01
rms(prec ) = 0.20072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
2.0670 0.5848 0.5848 0.4858 0.3061 0.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.93040573
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403479.44383612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.96373655
PAW double counting = 61366.34570859 -59748.03769967
entropy T*S EENTRO = -0.00695844
eigenvalues EBANDS = -2369.64818217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.97417351 eV
energy without entropy = -366.96721507 energy(sigma->0) = -366.97185403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) :-0.1858420E+01 (-0.4006037E+00)
number of electron 674.0000011 magnetization 54.6308632
augmentation part 201.1240560 magnetization 37.9353822
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.330210 electrons x Angstroem
Tr[quadrupol] -14369.398633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003190 eV
added-field ion interaction 10.665636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14742E+01 rms(broyden)= 0.14741E+01
rms(prec ) = 0.16603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6923
2.0861 0.7287 0.7287 0.5832 0.1130 0.3232 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.31476052
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403488.17777551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.71948184
PAW double counting = 61470.60746663 -59851.98627908
entropy T*S EENTRO = 0.00085981
eigenvalues EBANDS = -2375.23375958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.83259337 eV
energy without entropy = -368.83345317 energy(sigma->0) = -368.83287997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) :-0.3411200E+01 (-0.2581890E+00)
number of electron 674.0000010 magnetization 53.0388322
augmentation part 200.8223638 magnetization 37.0329094
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.372547 electrons x Angstroem
Tr[quadrupol] -14366.453795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004060 eV
added-field ion interaction 9.810053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12369E+01 rms(broyden)= 0.12368E+01
rms(prec ) = 0.13054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
1.9641 0.9127 0.9127 0.5722 0.5722 0.1130 0.2984 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.45830728
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403450.97383256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.52816110
PAW double counting = 61466.16503342 -59846.16989484
entropy T*S EENTRO = -0.00346307
eigenvalues EBANDS = -2414.17075660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.24379325 eV
energy without entropy = -372.24033018 energy(sigma->0) = -372.24263890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) :-0.5398672E+01 (-0.2189333E+00)
number of electron 674.0000010 magnetization 51.0455351
augmentation part 200.6099609 magnetization 35.2937607
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.357363 electrons x Angstroem
Tr[quadrupol] -14365.217011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003736 eV
added-field ion interaction 20.072547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12909E+01 rms(broyden)= 0.12908E+01
rms(prec ) = 0.13739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
1.6225 1.3266 1.0108 0.6264 0.6264 0.1130 0.3040 0.2396 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.72112580
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403427.84010143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.00748017
PAW double counting = 61349.28024162 -59727.45056210
entropy T*S EENTRO = -0.00175724
eigenvalues EBANDS = -2451.28154438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.64246554 eV
energy without entropy = -377.64070830 energy(sigma->0) = -377.64187980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10388
total energy-change (2. order) :-0.3471707E+01 (-0.1364970E+00)
number of electron 674.0000010 magnetization 48.6430400
augmentation part 200.4458488 magnetization 33.2859470
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.467760 electrons x Angstroem
Tr[quadrupol] -14364.901019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006401 eV
added-field ion interaction 17.899678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90569E+00 rms(broyden)= 0.90567E+00
rms(prec ) = 0.93982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
1.7407 1.7407 0.8755 0.6307 0.6307 0.6074 0.1130 0.3046 0.3046 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.54559156
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403427.17864022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.73151483
PAW double counting = 61224.52939281 -59601.06439155
entropy T*S EENTRO = -0.00486568
eigenvalues EBANDS = -2452.59542589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.11417212 eV
energy without entropy = -381.10930644 energy(sigma->0) = -381.11255023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10763
total energy-change (2. order) :-0.5039036E+01 (-0.1182429E+00)
number of electron 674.0000010 magnetization 46.6911226
augmentation part 200.4001680 magnetization 31.8900801
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.664841 electrons x Angstroem
Tr[quadrupol] -14364.645377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012931 eV
added-field ion interaction 35.359497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79762E+00 rms(broyden)= 0.79758E+00
rms(prec ) = 0.83651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
1.8137 1.8137 0.8139 0.8139 0.6329 0.6329 0.1130 0.3437 0.3374 0.2754
0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.99888048
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403415.43950257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.06417750
PAW double counting = 61262.70947241 -59640.01343620
entropy T*S EENTRO = -0.00752541
eigenvalues EBANDS = -2482.38792654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.15320832 eV
energy without entropy = -386.14568291 energy(sigma->0) = -386.15069985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10512
total energy-change (2. order) :-0.3131047E+01 (-0.6566956E-01)
number of electron 674.0000010 magnetization 43.4398099
augmentation part 200.4120286 magnetization 29.0292756
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.742096 electrons x Angstroem
Tr[quadrupol] -14364.381759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016111 eV
added-field ion interaction 48.324803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59966E+00 rms(broyden)= 0.59964E+00
rms(prec ) = 0.61286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
1.9748 1.9748 0.9685 0.9685 0.6300 0.6300 0.5639 0.1130 0.3140 0.2837
0.2735 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.96100708
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403400.46422436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.64834053
PAW double counting = 61283.61367540 -59661.56300654
entropy T*S EENTRO = -0.01234597
eigenvalues EBANDS = -2510.39035312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.28425497 eV
energy without entropy = -389.27190900 energy(sigma->0) = -389.28013965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11371
total energy-change (2. order) :-0.4515063E+01 (-0.1204310E+00)
number of electron 674.0000010 magnetization 40.7264855
augmentation part 200.4152935 magnetization 27.5830297
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.754594 electrons x Angstroem
Tr[quadrupol] -14364.114751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016658 eV
added-field ion interaction 51.390074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57655E+00 rms(broyden)= 0.57654E+00
rms(prec ) = 0.59098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7819
2.2344 2.2344 1.0911 1.0911 0.6008 0.6008 0.5671 0.5671 0.1130 0.3046
0.3046 0.2478 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.02573033
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403391.54965697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.52158557
PAW double counting = 61220.47309466 -59598.34921532
entropy T*S EENTRO = -0.02071704
eigenvalues EBANDS = -2523.82279151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.79931826 eV
energy without entropy = -393.77860122 energy(sigma->0) = -393.79241258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) :-0.2695842E+01 (-0.7955668E-01)
number of electron 674.0000010 magnetization 37.2932593
augmentation part 200.3566931 magnetization 25.1953162
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.717841 electrons x Angstroem
Tr[quadrupol] -14364.478568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015075 eV
added-field ion interaction 48.887098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60674E+00 rms(broyden)= 0.60673E+00
rms(prec ) = 0.63296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8232
2.7410 2.4379 1.2410 1.2410 0.6121 0.6121 0.6132 0.6132 0.1130 0.3094
0.3094 0.2545 0.2066 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.52433793
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403399.94014011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.88320964
PAW double counting = 61150.07179384 -59527.42594262
entropy T*S EENTRO = -0.01718109
eigenvalues EBANDS = -2514.51388981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.49516020 eV
energy without entropy = -396.47797911 energy(sigma->0) = -396.48943317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11875
total energy-change (2. order) :-0.3255929E+01 (-0.9849217E-01)
number of electron 674.0000010 magnetization 32.6969861
augmentation part 200.2672990 magnetization 21.7172786
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.644089 electrons x Angstroem
Tr[quadrupol] -14365.260990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012136 eV
added-field ion interaction 41.942673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50253E+00 rms(broyden)= 0.50252E+00
rms(prec ) = 0.51710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8810
3.7880 2.3052 1.3688 1.3688 0.6265 0.6265 0.6083 0.6083 0.5360 0.1130
0.3003 0.3003 0.2575 0.2075 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.58285122
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403419.30461851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.65169884
PAW double counting = 61066.86703873 -59443.47901340
entropy T*S EENTRO = -0.01402420
eigenvalues EBANDS = -2489.97767376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.75108904 eV
energy without entropy = -399.73706484 energy(sigma->0) = -399.74641431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12487
total energy-change (2. order) :-0.4405675E+01 (-0.1477882E+00)
number of electron 674.0000010 magnetization 25.6450662
augmentation part 200.0585856 magnetization 16.1857965
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.496202 electrons x Angstroem
Tr[quadrupol] -14366.779570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007203 eV
added-field ion interaction 27.870903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44673E+00 rms(broyden)= 0.44671E+00
rms(prec ) = 0.46059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
5.2613 2.2815 1.4972 1.4972 0.7627 0.7627 0.6231 0.6231 0.5840 0.1130
0.3376 0.3032 0.3032 0.2520 0.2079 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.51601458
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403453.30773986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28483403
PAW double counting = 60990.48060013 -59366.38480367
entropy T*S EENTRO = -0.01349675
eigenvalues EBANDS = -2443.65482429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.15676381 eV
energy without entropy = -404.14326706 energy(sigma->0) = -404.15226490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13390
total energy-change (2. order) :-0.4819717E+01 (-0.2461218E+00)
number of electron 674.0000010 magnetization 22.6569885
augmentation part 199.8760972 magnetization 16.1702649
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.225617 electrons x Angstroem
Tr[quadrupol] -14369.921718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001489 eV
added-field ion interaction 19.404089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49668E+00 rms(broyden)= 0.49665E+00
rms(prec ) = 0.52097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9618
5.6766 2.3208 1.5265 1.5265 0.7833 0.7833 0.6216 0.6216 0.5764 0.1130
0.3449 0.3035 0.3035 0.2484 0.2092 0.1958 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.05491469
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403497.31704340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32794600
PAW double counting = 60902.71245959 -59278.30960834
entropy T*S EENTRO = -0.02896655
eigenvalues EBANDS = -2392.33883512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.97648110 eV
energy without entropy = -408.94751456 energy(sigma->0) = -408.96682559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11374
total energy-change (2. order) :-0.1024509E+01 (-0.3759763E-01)
number of electron 674.0000010 magnetization 22.9175472
augmentation part 199.8400738 magnetization 17.8377279
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.107141 electrons x Angstroem
Tr[quadrupol] -14371.071276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction 10.493338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49782E+00 rms(broyden)= 0.49781E+00
rms(prec ) = 0.52203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9234
5.6415 2.2986 1.5159 1.5159 0.7918 0.7918 0.6216 0.6216 0.5811 0.2488
0.1130 0.3649 0.3016 0.3016 0.2541 0.2541 0.2076 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.14531652
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403514.74826352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49088784
PAW double counting = 60857.60414517 -59233.13347116
entropy T*S EENTRO = -0.02986713
eigenvalues EBANDS = -2366.25239012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00099038 eV
energy without entropy = -409.97112325 energy(sigma->0) = -409.99103467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10550
total energy-change (2. order) : 0.9569191E-01 (-0.2222332E-02)
number of electron 674.0000010 magnetization 23.3531494
augmentation part 199.8408720 magnetization 18.1313710
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.041014 electrons x Angstroem
Tr[quadrupol] -14370.816234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction 2.181315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52189E+00 rms(broyden)= 0.52189E+00
rms(prec ) = 0.57010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9235
5.8601 2.3294 1.4839 1.4839 0.6868 0.8130 0.8130 0.6238 0.6238 0.5908
0.1130 0.3897 0.3124 0.2852 0.2852 0.2572 0.2071 0.1971 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83358003
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403513.34149289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60424344
PAW double counting = 60861.61965266 -59237.15711151
entropy T*S EENTRO = -0.02885222
eigenvalues EBANDS = -2359.35796999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90529847 eV
energy without entropy = -409.87644625 energy(sigma->0) = -409.89568106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) : 0.2570291E+00 (-0.1971657E-02)
number of electron 674.0000010 magnetization 25.1045672
augmentation part 199.8389044 magnetization 19.5357711
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.040427 electrons x Angstroem
Tr[quadrupol] -14371.094691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 1.305762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46415E+00 rms(broyden)= 0.46415E+00
rms(prec ) = 0.46848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9551
5.9192 2.3223 1.6702 1.4902 1.4902 0.8505 0.8505 0.6254 0.6254 0.5688
0.1130 0.4150 0.4150 0.3158 0.2960 0.2960 0.2520 0.2077 0.1942 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95802856
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403520.99957781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86219871
PAW double counting = 60850.24570691 -59225.58601270
entropy T*S EENTRO = -0.03269955
eigenvalues EBANDS = -2351.01856554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.64826941 eV
energy without entropy = -409.61556986 energy(sigma->0) = -409.63736956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13316
total energy-change (2. order) :-0.3935415E+00 (-0.1329327E-01)
number of electron 674.0000010 magnetization 26.8426716
augmentation part 199.8369247 magnetization 20.5190154
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.183460 electrons x Angstroem
Tr[quadrupol] -14371.653266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000985 eV
added-field ion interaction 3.736184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79893E+00 rms(broyden)= 0.79892E+00
rms(prec ) = 0.99362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9388
5.7871 2.2252 2.3083 1.5074 1.5074 0.8618 0.8618 0.6266 0.6266 0.5489
0.4143 0.4143 0.1130 0.3251 0.2956 0.2956 0.2507 0.2076 0.1944 0.1716
0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38751406
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403535.39902498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92811558
PAW double counting = 60848.40081227 -59223.59568896
entropy T*S EENTRO = -0.02340240
eigenvalues EBANDS = -2339.66278847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.04181090 eV
energy without entropy = -410.01840850 energy(sigma->0) = -410.03401010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12416
total energy-change (2. order) : 0.1231064E+01 (-0.8143296E-02)
number of electron 674.0000010 magnetization 25.4840682
augmentation part 199.8525469 magnetization 18.4313254
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.370168 electrons x Angstroem
Tr[quadrupol] -14372.043112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004009 eV
added-field ion interaction 25.209496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95118E+00 rms(broyden)= 0.95117E+00
rms(prec ) = 0.12418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
5.9670 2.3039 1.4846 1.5060 1.5060 0.8584 0.8584 0.4932 0.6303 0.6303
0.5468 0.4546 0.4546 0.1130 0.3271 0.3004 0.3004 0.2500 0.2353 0.2077
0.1941 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.85780224
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403530.72476598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43911972
PAW double counting = 60872.83562821 -59248.14572908
entropy T*S EENTRO = -0.02974783
eigenvalues EBANDS = -2365.96570597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.81074668 eV
energy without entropy = -408.78099885 energy(sigma->0) = -408.80083073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) : 0.5002068E+00 (-0.2915169E-02)
number of electron 674.0000010 magnetization 23.5870474
augmentation part 199.8428974 magnetization 17.2215038
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.265112 electrons x Angstroem
Tr[quadrupol] -14372.118880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002056 eV
added-field ion interaction 9.354008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98232E+00 rms(broyden)= 0.98232E+00
rms(prec ) = 0.12735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9141
6.2873 2.2859 1.3376 1.3376 1.5096 1.5096 0.8585 0.8585 0.6350 0.6350
0.5374 0.4596 0.4596 0.1130 0.3359 0.3025 0.3025 0.2454 0.2302 0.2082
0.2082 0.1942 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.00426640
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403539.45130840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97597878
PAW double counting = 60856.16417491 -59231.40075340
entropy T*S EENTRO = -0.02606206
eigenvalues EBANDS = -2341.49948818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31053992 eV
energy without entropy = -408.28447787 energy(sigma->0) = -408.30185257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.1994176E+00 (-0.3923770E-02)
number of electron 674.0000010 magnetization 24.5281129
augmentation part 199.8313399 magnetization 19.1118413
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.213006 electrons x Angstroem
Tr[quadrupol] -14372.865682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001327 eV
added-field ion interaction 5.608965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10784E+01 rms(broyden)= 0.10783E+01
rms(prec ) = 0.14142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8904
6.3755 2.2801 1.4381 1.4381 1.5105 1.5105 0.8602 0.8602 0.6353 0.6353
0.5337 0.4543 0.4543 0.1130 0.3362 0.3020 0.3020 0.2481 0.2137 0.2137
0.2080 0.1944 0.1719 0.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.25995248
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403551.49839350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95727569
PAW double counting = 60839.37918395 -59214.56532546
entropy T*S EENTRO = -0.01546531
eigenvalues EBANDS = -2325.94983741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.50995755 eV
energy without entropy = -408.49449224 energy(sigma->0) = -408.50480244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.7626052E+00 (-0.6707676E-03)
number of electron 674.0000010 magnetization 25.2117436
augmentation part 199.8416761 magnetization 19.3265945
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.232782 electrons x Angstroem
Tr[quadrupol] -14372.457734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001585 eV
added-field ion interaction 4.740638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10491E+01 rms(broyden)= 0.10491E+01
rms(prec ) = 0.13727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8638
6.3352 2.2837 1.5103 1.5103 1.1669 1.1669 0.8601 0.8601 0.5864 0.6375
0.6375 0.5323 0.4272 0.4272 0.1130 0.3451 0.3088 0.3088 0.2892 0.2892
0.2503 0.2077 0.1943 0.1764 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.39136785
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403546.32470232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.67531522
PAW double counting = 60846.88098298 -59222.10141565
entropy T*S EENTRO = -0.02114324
eigenvalues EBANDS = -2330.17040921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.74735234 eV
energy without entropy = -407.72620910 energy(sigma->0) = -407.74030459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10117
total energy-change (2. order) : 0.3552030E-01 (-0.4330549E-03)
number of electron 674.0000010 magnetization 27.3119483
augmentation part 199.8476944 magnetization 21.0835967
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.242715 electrons x Angstroem
Tr[quadrupol] -14372.068694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001723 eV
added-field ion interaction 2.770429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10527E+01 rms(broyden)= 0.10527E+01
rms(prec ) = 0.13801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9512
6.2555 3.3453 2.2856 1.5074 1.5074 1.1242 1.1242 0.8692 0.8692 0.6410
0.6410 0.4548 0.4548 0.5008 0.5008 0.1130 0.3720 0.3221 0.2955 0.2955
0.2517 0.2473 0.2078 0.1940 0.1808 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.42102022
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403543.23925404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.74943853
PAW double counting = 60851.64609745 -59226.88473453
entropy T*S EENTRO = -0.02495340
eigenvalues EBANDS = -2331.30209828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.71183204 eV
energy without entropy = -407.68687864 energy(sigma->0) = -407.70351424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11884
total energy-change (2. order) : 0.4319085E+00 (-0.1865804E-02)
number of electron 674.0000010 magnetization 32.7073820
augmentation part 199.8681856 magnetization 25.3411072
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.281361 electrons x Angstroem
Tr[quadrupol] -14371.301099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002316 eV
added-field ion interaction 2.372071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10606E+01 rms(broyden)= 0.10606E+01
rms(prec ) = 0.13959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
6.7256 6.1515 2.2101 1.5278 1.5278 1.3154 1.3154 0.8666 0.8666 0.6306
0.6306 0.5197 0.5197 0.5041 0.5041 0.4869 0.1130 0.3516 0.3048 0.3048
0.2684 0.2582 0.2400 0.2078 0.1939 0.1812 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.02207003
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403534.53557995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.32749712
PAW double counting = 60864.61344875 -59239.91374782
entropy T*S EENTRO = -0.03268048
eigenvalues EBANDS = -2339.68358317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.27992351 eV
energy without entropy = -407.24724303 energy(sigma->0) = -407.26903001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15538
total energy-change (2. order) : 0.1281132E+01 (-0.1230870E-01)
number of electron 674.0000010 magnetization 38.2290279
augmentation part 199.9100271 magnetization 28.3311870
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.342818 electrons x Angstroem
Tr[quadrupol] -14369.463540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003438 eV
added-field ion interaction 3.913031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94206E+00 rms(broyden)= 0.94205E+00
rms(prec ) = 0.12078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1182
8.9573 5.9526 2.1742 1.5318 1.5318 1.3887 1.3887 0.8526 0.8526 0.6305
0.6305 0.5378 0.5378 0.5207 0.5130 0.5130 0.1130 0.3658 0.3032 0.3032
0.2761 0.2620 0.2455 0.2078 0.1940 0.1798 0.1726 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.56190748
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403507.30963677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.75015179
PAW double counting = 60913.13751747 -59288.76458427
entropy T*S EENTRO = -0.00684957
eigenvalues EBANDS = -2368.28994973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.99879158 eV
energy without entropy = -405.99194201 energy(sigma->0) = -405.99650839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15133
total energy-change (2. order) : 0.3152268E+00 (-0.9982441E-02)
number of electron 674.0000010 magnetization 23.7740983
augmentation part 199.9103996 magnetization 13.3287762
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.445941 electrons x Angstroem
Tr[quadrupol] -14367.822625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005818 eV
added-field ion interaction 11.742674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10834E+01 rms(broyden)= 0.10834E+01
rms(prec ) = 0.12794E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9900
7.1810 4.5913 2.1071 1.6319 1.6319 1.2002 1.2002 0.6825 0.8427 0.8427
0.6250 0.6250 0.5559 0.5559 0.5817 0.5817 0.4510 0.1130 0.3604 0.3031
0.3031 0.2839 0.2584 0.2459 0.2077 0.2023 0.1936 0.1816 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.38917095
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403481.80689411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.37396716
PAW double counting = 60963.85244633 -59339.78975826
entropy T*S EENTRO = 0.00280923
eigenvalues EBANDS = -2401.62795808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.68356477 eV
energy without entropy = -405.68637400 energy(sigma->0) = -405.68450118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17493
total energy-change (2. order) :-0.2945072E+01 (-0.6601130E-01)
number of electron 674.0000010 magnetization 17.2066371
augmentation part 199.8585159 magnetization 11.0277065
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.049073 electrons x Angstroem
Tr[quadrupol] -14372.087779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 0.999376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63280E+00 rms(broyden)= 0.63276E+00
rms(prec ) = 0.72358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0319
8.8727 2.6584 2.6584 2.0882 1.8041 1.8041 1.0126 1.0126 0.8536 0.8536
0.6201 0.6201 0.6037 0.6037 0.6225 0.6225 0.5128 0.1130 0.3742 0.3206
0.3045 0.3045 0.2730 0.2556 0.2408 0.2077 0.1958 0.1932 0.1816 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65162047
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403530.68517677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.27936235
PAW double counting = 60880.58967293 -59256.55578909
entropy T*S EENTRO = -0.02546451
eigenvalues EBANDS = -2340.80551438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.62863699 eV
energy without entropy = -408.60317248 energy(sigma->0) = -408.62014882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16695
total energy-change (2. order) :-0.1813569E+01 (-0.2621509E-01)
number of electron 674.0000010 magnetization 0.8470365
augmentation part 199.8398933 magnetization -2.3561156
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.156446 electrons x Angstroem
Tr[quadrupol] -14374.519169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000716 eV
added-field ion interaction -2.719265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60167E+00 rms(broyden)= 0.60165E+00
rms(prec ) = 0.64291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
15.4649 2.8644 2.8644 2.2066 1.9724 1.9724 1.0521 1.0521 0.8201 0.8201
0.6906 0.6906 0.6393 0.6393 0.5626 0.5626 0.5419 0.1130 0.3798 0.3253
0.3253 0.3055 0.3055 0.2683 0.2543 0.2373 0.2078 0.1939 0.1702 0.1814
0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.93233404
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403550.96909334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25337484
PAW double counting = 60848.94221398 -59225.28718298
entropy T*S EENTRO = -0.01163117
eigenvalues EBANDS = -2316.22487323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44220585 eV
energy without entropy = -410.43057468 energy(sigma->0) = -410.43832879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17682
total energy-change (2. order) :-0.7617080E+00 (-0.7315436E-01)
number of electron 674.0000010 magnetization -3.3226000
augmentation part 199.9014170 magnetization -3.1246984
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.519202 electrons x Angstroem
Tr[quadrupol] -14380.634386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007886 eV
added-field ion interaction -10.573621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54440E+00 rms(broyden)= 0.54437E+00
rms(prec ) = 0.70164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
17.9748 2.8635 2.8635 2.1186 1.9451 1.9451 1.0409 1.0409 0.8355 0.8355
0.6982 0.6982 0.6258 0.6258 0.5837 0.5837 0.5577 0.4225 0.1130 0.3320
0.3320 0.3026 0.3026 0.2651 0.2651 0.2473 0.2078 0.2214 0.1938 0.1703
0.1809 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.07080743
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403609.15302226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57651288
PAW double counting = 60721.87624706 -59098.47730916
entropy T*S EENTRO = 0.00522577
eigenvalues EBANDS = -2250.02502754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20391381 eV
energy without entropy = -411.20913958 energy(sigma->0) = -411.20565574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14854
total energy-change (2. order) : 0.1337447E-01 (-0.6137913E-02)
number of electron 674.0000010 magnetization -2.8567177
augmentation part 199.9462475 magnetization -2.0814193
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.612597 electrons x Angstroem
Tr[quadrupol] -14381.528463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010979 eV
added-field ion interaction -12.475630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54369E+00 rms(broyden)= 0.54369E+00
rms(prec ) = 0.64155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
17.7682 2.8641 2.8641 2.0601 1.9468 1.9468 1.0250 1.0250 0.8542 0.8542
0.6890 0.6890 0.6327 0.6327 0.5913 0.5913 0.5499 0.4325 0.1130 0.2628
0.2628 0.3351 0.3010 0.3010 0.3104 0.2626 0.2554 0.2369 0.2078 0.1939
0.1702 0.1814 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.16570653
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403613.03050758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46788598
PAW double counting = 60717.28772898 -59094.17179138
entropy T*S EENTRO = 0.01500220
eigenvalues EBANDS = -2243.84721608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.19053934 eV
energy without entropy = -411.20554154 energy(sigma->0) = -411.19554008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10613
total energy-change (2. order) : 0.7328958E-01 (-0.4728480E-03)
number of electron 674.0000010 magnetization -1.0945000
augmentation part 199.9487998 magnetization -0.3390700
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.604707 electrons x Angstroem
Tr[quadrupol] -14381.163552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010698 eV
added-field ion interaction -12.314942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48572E+00 rms(broyden)= 0.48572E+00
rms(prec ) = 0.56665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
17.5344 2.8514 2.8514 2.0081 2.0081 1.9405 0.9884 0.9884 0.9593 0.9593
0.7806 0.7806 0.6283 0.6283 0.6515 0.6515 0.5114 0.5114 0.5167 0.3950
0.1130 0.3289 0.3158 0.3158 0.2980 0.2688 0.2534 0.2365 0.2077 0.2051
0.1938 0.1702 0.1810 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.32667489
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403607.14147654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50165948
PAW double counting = 60734.96527778 -59111.94941458
entropy T*S EENTRO = 0.01615821
eigenvalues EBANDS = -2249.75878102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11724976 eV
energy without entropy = -411.13340797 energy(sigma->0) = -411.12263583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12615
total energy-change (2. order) :-0.4768092E+00 (-0.2257760E-02)
number of electron 674.0000010 magnetization 1.0353535
augmentation part 199.9538128 magnetization 1.6610800
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.577759 electrons x Angstroem
Tr[quadrupol] -14380.344084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009765 eV
added-field ion interaction -11.766145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38158E+00 rms(broyden)= 0.38158E+00
rms(prec ) = 0.45211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
18.0190 2.9503 2.9503 2.1621 2.1621 1.7614 1.2519 1.2519 0.9550 0.9550
0.8026 0.8026 0.6450 0.6450 0.6310 0.6310 0.5421 0.5421 0.5217 0.1130
0.3616 0.3443 0.3443 0.3075 0.3075 0.2768 0.2635 0.2520 0.2326 0.2078
0.1939 0.1702 0.1849 0.1805 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.87640438
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403591.66730157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.95697531
PAW double counting = 60774.54758027 -59151.72927824
entropy T*S EENTRO = 0.01088294
eigenvalues EBANDS = -2265.51197406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59405895 eV
energy without entropy = -411.60494189 energy(sigma->0) = -411.59768660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14299
total energy-change (2. order) :-0.1069634E+01 (-0.4247330E-02)
number of electron 674.0000010 magnetization 1.5584429
augmentation part 199.9781438 magnetization 1.7954399
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.549356 electrons x Angstroem
Tr[quadrupol] -14378.810480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008829 eV
added-field ion interaction -27.578352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28024E+00 rms(broyden)= 0.28024E+00
rms(prec ) = 0.34170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
18.7897 2.9531 2.9531 2.3554 2.3554 1.5732 1.2170 1.2170 0.9912 0.9912
0.8156 0.8156 0.6608 0.6608 0.6500 0.6500 0.5448 0.5448 0.5315 0.5315
0.1130 0.3704 0.3271 0.3271 0.3144 0.2890 0.2890 0.2524 0.2484 0.2315
0.2078 0.1939 0.1818 0.1821 0.1702 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.06513334
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403566.18428767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71633014
PAW double counting = 60821.91321768 -59199.41691631
entropy T*S EENTRO = 0.00331248
eigenvalues EBANDS = -2274.68313478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66369311 eV
energy without entropy = -412.66700559 energy(sigma->0) = -412.66479727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12153
total energy-change (2. order) :-0.3267121E+00 (-0.1435773E-02)
number of electron 674.0000010 magnetization 1.3021494
augmentation part 200.0105033 magnetization 1.3828400
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.484487 electrons x Angstroem
Tr[quadrupol] -14378.064014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006867 eV
added-field ion interaction -31.549485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27959E+00 rms(broyden)= 0.27959E+00
rms(prec ) = 0.36443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
19.5170 2.8807 2.8807 2.5115 2.5115 1.4707 1.2196 1.2196 0.9741 0.9741
0.8246 0.8246 0.7401 0.7401 0.6712 0.6712 0.5376 0.5376 0.5627 0.5627
0.1130 0.3765 0.3765 0.3510 0.3118 0.3118 0.2973 0.2724 0.2532 0.2402
0.2303 0.2078 0.1939 0.1817 0.1817 0.1702 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.09596289
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403550.25211067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25970105
PAW double counting = 60832.48744492 -59210.20186340
entropy T*S EENTRO = 0.00109543
eigenvalues EBANDS = -2286.30328742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.99040519 eV
energy without entropy = -412.99150062 energy(sigma->0) = -412.99077033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11477
total energy-change (2. order) :-0.1711271E-01 (-0.8913269E-03)
number of electron 674.0000010 magnetization 0.5325556
augmentation part 200.0394395 magnetization 0.6276672
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.438417 electrons x Angstroem
Tr[quadrupol] -14377.458536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005623 eV
added-field ion interaction -31.165577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27066E+00 rms(broyden)= 0.27066E+00
rms(prec ) = 0.36320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
21.0197 2.7909 2.7909 2.6638 2.6638 1.6306 1.3090 1.3090 0.9629 0.9629
0.9552 0.9552 0.8030 0.8030 0.6505 0.6505 0.6141 0.6141 0.5342 0.5342
0.5033 0.1130 0.3648 0.3427 0.3427 0.3068 0.3068 0.2844 0.2707 0.2530
0.2365 0.2297 0.2078 0.1939 0.1817 0.1817 0.1702 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.48111444
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403533.92431112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12429843
PAW double counting = 60837.67767291 -59215.57262888
entropy T*S EENTRO = 0.00032288
eigenvalues EBANDS = -2302.71663858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.00751790 eV
energy without entropy = -413.00784078 energy(sigma->0) = -413.00762553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11771
total energy-change (2. order) :-0.1116941E+00 (-0.9604338E-03)
number of electron 674.0000010 magnetization 0.4483463
augmentation part 200.0604160 magnetization 0.6514241
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.414554 electrons x Angstroem
Tr[quadrupol] -14376.753955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005028 eV
added-field ion interaction -28.232372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21823E+00 rms(broyden)= 0.21823E+00
rms(prec ) = 0.28632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
21.5931 2.7989 2.7989 2.6625 2.6625 1.9156 1.3803 1.3803 0.9909 0.9909
0.9450 0.9450 0.7852 0.7852 0.6435 0.6435 0.6112 0.6112 0.5369 0.5369
0.4691 0.4691 0.1130 0.3590 0.3388 0.3388 0.3043 0.3043 0.2858 0.2632
0.2528 0.2352 0.2297 0.2078 0.1939 0.1817 0.1817 0.1702 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.41491477
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403509.95147532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87298273
PAW double counting = 60836.68728189 -59214.62587059
entropy T*S EENTRO = 0.00070609
eigenvalues EBANDS = -2329.44040362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.11921204 eV
energy without entropy = -413.11991813 energy(sigma->0) = -413.11944740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11044
total energy-change (2. order) :-0.2101369E+00 (-0.5256956E-03)
number of electron 674.0000010 magnetization 0.1549036
augmentation part 200.0707500 magnetization 0.3420238
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.385729 electrons x Angstroem
Tr[quadrupol] -14375.931704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004353 eV
added-field ion interaction -26.269280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17177E+00 rms(broyden)= 0.17177E+00
rms(prec ) = 0.21904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
22.1649 2.8055 2.8055 2.5954 2.5954 2.3560 1.4197 1.4197 1.0377 1.0377
0.9203 0.9203 0.7822 0.7822 0.6453 0.6453 0.6387 0.6387 0.5418 0.5418
0.6074 0.5766 0.1130 0.3622 0.3511 0.3511 0.3066 0.3066 0.2997 0.2718
0.2636 0.2526 0.2333 0.2309 0.2078 0.1939 0.1817 0.1817 0.1702 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.37868202
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403488.89981897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56711640
PAW double counting = 60839.96822299 -59217.89412219
entropy T*S EENTRO = 0.00026780
eigenvalues EBANDS = -2352.37234899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.32934894 eV
energy without entropy = -413.32961674 energy(sigma->0) = -413.32943820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.2171241E+00 (-0.4054158E-03)
number of electron 674.0000010 magnetization 0.1892034
augmentation part 200.0838005 magnetization 0.4163610
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.346573 electrons x Angstroem
Tr[quadrupol] -14375.120926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003514 eV
added-field ion interaction -23.602653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15156E+00 rms(broyden)= 0.15156E+00
rms(prec ) = 0.19138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
22.3739 2.8166 2.8166 2.6322 2.6322 2.5752 1.4331 1.4331 1.0653 1.0653
0.7867 0.7867 0.9282 0.9282 0.6537 0.6537 0.7196 0.6670 0.6670 0.5399
0.5399 0.5682 0.1130 0.3714 0.3714 0.3513 0.3479 0.3103 0.3103 0.2861
0.2733 0.2540 0.2475 0.2319 0.2319 0.2078 0.1939 0.1817 0.1817 0.1702
0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.04614808
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403467.41250760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26437252
PAW double counting = 60844.46340114 -59222.39743572
entropy T*S EENTRO = 0.00088302
eigenvalues EBANDS = -2376.43398650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54647305 eV
energy without entropy = -413.54735608 energy(sigma->0) = -413.54676739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11456
total energy-change (2. order) :-0.1286717E+00 (-0.4804758E-03)
number of electron 674.0000010 magnetization 0.1140404
augmentation part 200.0993576 magnetization 0.3041378
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.291056 electrons x Angstroem
Tr[quadrupol] -14374.085335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002478 eV
added-field ion interaction -18.953375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11323E+00 rms(broyden)= 0.11323E+00
rms(prec ) = 0.13996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
22.6044 3.4408 2.8253 2.8253 2.5549 2.1136 1.3944 1.3944 1.0651 1.0651
0.9714 0.9714 0.7899 0.7899 0.8671 0.8671 0.6528 0.6528 0.6689 0.6689
0.5383 0.5383 0.5105 0.1130 0.3589 0.3589 0.3434 0.3434 0.3062 0.3062
0.2860 0.2653 0.2527 0.2078 0.2419 0.2313 0.2313 0.1939 0.1817 0.1817
0.1702 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.69646120
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403441.13555885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03862268
PAW double counting = 60856.88492105 -59234.89213781
entropy T*S EENTRO = 0.00042170
eigenvalues EBANDS = -2407.19052671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.67514473 eV
energy without entropy = -413.67556643 energy(sigma->0) = -413.67528529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12422
total energy-change (2. order) :-0.1802127E+00 (-0.8657216E-03)
number of electron 674.0000010 magnetization 0.3430178
augmentation part 200.1248884 magnetization 0.4966014
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.194791 electrons x Angstroem
Tr[quadrupol] -14372.462004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001110 eV
added-field ion interaction -11.522326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70368E-01 rms(broyden)= 0.70365E-01
rms(prec ) = 0.83213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
22.9176 4.8803 2.8353 2.8353 2.4592 2.1301 2.1301 1.2404 1.2404 1.0217
1.0217 1.0061 1.0061 0.7909 0.7909 0.9557 0.6509 0.6509 0.5386 0.5386
0.6271 0.6271 0.5526 0.5526 0.1130 0.3633 0.3502 0.3502 0.3097 0.3097
0.3087 0.2827 0.2677 0.2528 0.2078 0.2381 0.2316 0.2316 0.1939 0.1817
0.1817 0.1702 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.12887862
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403401.96040620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.73014922
PAW double counting = 60876.36699943 -59254.52787095
entropy T*S EENTRO = -0.00010327
eigenvalues EBANDS = -2453.51565629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85535743 eV
energy without entropy = -413.85525416 energy(sigma->0) = -413.85532301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12644
total energy-change (2. order) :-0.1475395E+00 (-0.1035409E-02)
number of electron 674.0000010 magnetization 0.7592131
augmentation part 200.1478904 magnetization 0.8068324
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.069795 electrons x Angstroem
Tr[quadrupol] -14370.602516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction -2.462606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55019E-01 rms(broyden)= 0.55014E-01
rms(prec ) = 0.68823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
23.1118 6.2727 2.8355 2.8355 2.3897 2.2971 2.2971 1.3133 1.3133 1.0102
1.0102 1.0544 1.0544 0.9837 0.7904 0.7904 0.6507 0.6507 0.6424 0.6424
0.5387 0.5387 0.6257 0.5327 0.1130 0.3692 0.3499 0.3499 0.3351 0.3072
0.3072 0.2935 0.2853 0.2663 0.2527 0.2078 0.2383 0.2311 0.2311 0.1939
0.1817 0.1817 0.1702 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18956602
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403359.20447102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.47052681
PAW double counting = 60891.63651177 -59269.89576814
entropy T*S EENTRO = -0.00091444
eigenvalues EBANDS = -2505.12100000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00289698 eV
energy without entropy = -414.00198255 energy(sigma->0) = -414.00259217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12367
total energy-change (2. order) :-0.5782395E-01 (-0.8826074E-03)
number of electron 674.0000010 magnetization 0.0521300
augmentation part 200.1602645 magnetization -0.0418231
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.031188 electrons x Angstroem
Tr[quadrupol] -14368.741369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 0.821243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51348E-01 rms(broyden)= 0.51344E-01
rms(prec ) = 0.59041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
23.3846 3.9499 2.8377 2.8377 2.5894 1.6948 1.6948 1.1514 1.1514 1.1660
1.1660 0.7408 0.7408 0.8162 0.8162 0.6480 0.6480 0.6287 0.6287 0.5084
0.4407 0.4407 0.0517 0.3598 0.3598 0.3128 0.1681 0.1709 0.2866 0.2825
0.1815 0.1912 0.1912 0.2078 0.2643 0.2643 0.2529 0.2350 0.2327 0.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47352963
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403323.25235213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.34093502
PAW double counting = 60898.75926067 -59277.02942637
entropy T*S EENTRO = -0.00097899
eigenvalues EBANDS = -2544.27434078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06072093 eV
energy without entropy = -414.05974194 energy(sigma->0) = -414.06039460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11843
total energy-change (2. order) :-0.3466299E-01 (-0.7991547E-03)
number of electron 674.0000010 magnetization 0.2280349
augmentation part 200.1398673 magnetization 0.2843506
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.057419 electrons x Angstroem
Tr[quadrupol] -14369.980124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -1.340668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41784E-01 rms(broyden)= 0.41781E-01
rms(prec ) = 0.52804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3941
23.3356 5.1667 2.8379 2.8379 2.6379 1.9105 1.9105 1.1090 1.1090 1.1136
1.1136 0.9934 0.9934 0.7419 0.7419 0.6811 0.6811 0.6417 0.6417 0.4504
0.4504 0.4645 0.0511 0.3719 0.3719 0.3476 0.3100 0.2833 0.2833 0.1681
0.1709 0.1815 0.1914 0.1914 0.2078 0.2646 0.2535 0.2466 0.2319 0.2319
0.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.31155068
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403351.41258594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39506588
PAW double counting = 60875.13626202 -59253.24504738
entropy T*S EENTRO = -0.00084856
eigenvalues EBANDS = -2514.20243262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09538392 eV
energy without entropy = -414.09453535 energy(sigma->0) = -414.09510106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.7684794E-01 (-0.5311742E-03)
number of electron 674.0000010 magnetization 0.1106984
augmentation part 200.1289843 magnetization 0.0812693
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.024723 electrons x Angstroem
Tr[quadrupol] -14369.001135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -0.577261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27776E-01 rms(broyden)= 0.27775E-01
rms(prec ) = 0.32707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4111
23.6643 6.1969 2.8358 2.8358 2.6193 1.9498 1.9498 1.1144 1.1144 1.1314
1.1314 1.0303 1.0303 0.7457 0.7457 0.7279 0.6736 0.6736 0.5887 0.4680
0.4680 0.4984 0.4984 0.0516 0.3658 0.3658 0.3400 0.3064 0.2855 0.2855
0.1681 0.1710 0.1815 0.1916 0.1916 0.2078 0.2622 0.2534 0.2458 0.2319
0.2319 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07503590
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403336.11747451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.30950682
PAW double counting = 60872.86874319 -59250.91709052
entropy T*S EENTRO = -0.00108762
eigenvalues EBANDS = -2530.31251714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.17223186 eV
energy without entropy = -414.17114424 energy(sigma->0) = -414.17186932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10994
total energy-change (2. order) :-0.4053679E-01 (-0.2407100E-03)
number of electron 674.0000010 magnetization -0.0647499
augmentation part 200.1278230 magnetization -0.0824580
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.016906 electrons x Angstroem
Tr[quadrupol] -14368.543294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.394743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19746E-01 rms(broyden)= 0.19745E-01
rms(prec ) = 0.20965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
24.1005 7.3861 2.8227 2.8227 2.6056 2.1741 1.6894 1.2735 1.1125 1.1125
1.1572 1.1572 0.9253 0.9253 0.7563 0.7563 0.6909 0.6909 0.6135 0.6135
0.5271 0.4583 0.4583 0.0511 0.4053 0.3697 0.3619 0.3203 0.3040 0.2843
0.2843 0.1680 0.1709 0.1815 0.1916 0.1916 0.2078 0.2621 0.2535 0.2323
0.2323 0.2338 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25756320
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403328.65245603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.26072025
PAW double counting = 60874.15490459 -59252.21796687
entropy T*S EENTRO = -0.00105340
eigenvalues EBANDS = -2537.93713241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21276865 eV
energy without entropy = -414.21171525 energy(sigma->0) = -414.21241751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11229
total energy-change (2. order) :-0.4508647E-01 (-0.1963043E-03)
number of electron 674.0000010 magnetization -0.0317021
augmentation part 200.1313622 magnetization -0.0147680
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.016587 electrons x Angstroem
Tr[quadrupol] -14368.248598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.387284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16426E-01 rms(broyden)= 0.16425E-01
rms(prec ) = 0.17237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
24.1798 8.8146 2.7828 2.7828 2.5818 2.4778 1.4460 1.4460 1.1054 1.1054
1.1777 1.1777 1.1173 1.1173 0.7854 0.7854 0.6942 0.6942 0.6366 0.6366
0.5568 0.4623 0.4623 0.0507 0.4330 0.3740 0.3669 0.3491 0.3080 0.2988
0.2837 0.2837 0.1680 0.1709 0.1815 0.1918 0.1918 0.2078 0.2622 0.2534
0.2318 0.2318 0.2347 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26502251
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403323.80525806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.20889679
PAW double counting = 60876.51848853 -59254.62188153
entropy T*S EENTRO = -0.00096680
eigenvalues EBANDS = -2542.74480858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.25785512 eV
energy without entropy = -414.25688832 energy(sigma->0) = -414.25753285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.6038250E-01 (-0.1212690E-03)
number of electron 674.0000010 magnetization -0.0201241
augmentation part 200.1323586 magnetization -0.0093574
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.020325 electrons x Angstroem
Tr[quadrupol] -14367.986062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.141621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14617E-01 rms(broyden)= 0.14616E-01
rms(prec ) = 0.18916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
16.4683 8.4039 2.6603 2.6603 2.6446 2.6446 1.3971 1.3971 1.1450 1.1450
0.7509 0.7509 0.8498 0.8498 0.8013 0.7216 0.6119 0.5600 0.5600 0.0479
0.4845 0.3804 0.3804 0.3624 0.3425 0.3124 0.3124 0.1680 0.1705 0.1813
0.1942 0.1942 0.2845 0.2808 0.2664 0.2538 0.2312 0.2312 0.2432 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.51068193
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403321.39514411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.15070311
PAW double counting = 60879.82292630 -59257.95924884
entropy T*S EENTRO = -0.00098587
eigenvalues EBANDS = -2544.36982216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31823762 eV
energy without entropy = -414.31725175 energy(sigma->0) = -414.31790900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10790
total energy-change (2. order) :-0.3663866E-01 (-0.4677205E-04)
number of electron 674.0000010 magnetization 0.0480355
augmentation part 200.1300176 magnetization 0.0572409
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.029074 electrons x Angstroem
Tr[quadrupol] -14367.993379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -2.066783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89943E-02 rms(broyden)= 0.89936E-02
rms(prec ) = 0.99125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
16.8979 9.5054 2.6635 2.6635 2.7330 2.7330 1.1126 1.1126 1.3230 1.1355
1.1355 1.0393 0.7439 0.7439 0.7940 0.7940 0.7434 0.6908 0.5277 0.5277
0.0491 0.3777 0.3777 0.3765 0.3518 0.3193 0.3193 0.1680 0.1705 0.1813
0.1941 0.1941 0.3046 0.2821 0.2644 0.2644 0.2547 0.2311 0.2311 0.2427
0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58550651
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403323.29258315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.12264919
PAW double counting = 60881.21432757 -59259.35757447
entropy T*S EENTRO = -0.00104745
eigenvalues EBANDS = -2541.54880648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35487628 eV
energy without entropy = -414.35382883 energy(sigma->0) = -414.35452713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11839
total energy-change (2. order) :-0.3690068E-01 (-0.9178982E-04)
number of electron 674.0000010 magnetization 0.0818800
augmentation part 200.1265557 magnetization 0.0709490
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.031409 electrons x Angstroem
Tr[quadrupol] -14367.915852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -2.326501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76791E-02 rms(broyden)= 0.76787E-02
rms(prec ) = 0.80350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
16.9451 10.0460 2.6442 2.6442 2.9956 2.6497 1.7243 1.2824 1.2824 1.1177
1.1177 0.8724 0.8724 0.7593 0.7593 0.7792 0.6870 0.6870 0.5287 0.5287
0.0477 0.4717 0.3819 0.3819 0.3703 0.3504 0.3152 0.3152 0.3033 0.1680
0.1705 0.1812 0.1938 0.1938 0.2814 0.2668 0.2534 0.2534 0.2315 0.2315
0.2434 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32578470
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403323.22870466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.09463626
PAW double counting = 60880.78569136 -59258.91601546
entropy T*S EENTRO = -0.00105838
eigenvalues EBANDS = -2541.37476278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39177695 eV
energy without entropy = -414.39071857 energy(sigma->0) = -414.39142416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.1559162E-01 (-0.2846162E-04)
number of electron 674.0000010 magnetization 0.0811369
augmentation part 200.1251912 magnetization 0.0611040
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.037014 electrons x Angstroem
Tr[quadrupol] -14367.940717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -2.741642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72462E-02 rms(broyden)= 0.72460E-02
rms(prec ) = 0.77338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
17.0369 10.2955 2.6382 2.6382 3.1928 2.6146 2.0025 1.3457 1.3457 1.1295
1.1295 0.9183 0.9183 0.7686 0.7686 0.7482 0.6901 0.6901 0.6130 0.5371
0.5371 0.0450 0.4023 0.3753 0.3753 0.3545 0.3282 0.3282 0.1680 0.1705
0.1813 0.1937 0.1937 0.3057 0.2888 0.2835 0.2652 0.2315 0.2315 0.2354
0.2532 0.2493 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.91063281
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403324.52200306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.08642767
PAW double counting = 60879.24292490 -59257.36001041
entropy T*S EENTRO = -0.00106256
eigenvalues EBANDS = -2539.68692994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40736858 eV
energy without entropy = -414.40630602 energy(sigma->0) = -414.40701439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9870
total energy-change (2. order) :-0.1111303E-01 (-0.1693653E-04)
number of electron 674.0000010 magnetization 0.0976931
augmentation part 200.1260301 magnetization 0.0761392
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.044242 electrons x Angstroem
Tr[quadrupol] -14367.980028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -3.144996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57859E-02 rms(broyden)= 0.57856E-02
rms(prec ) = 0.66467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
17.1391 10.5319 3.5952 2.6428 2.6428 2.6146 2.2069 1.3813 1.3813 1.1328
1.1328 0.9234 0.9234 0.7842 0.7842 0.7508 0.7508 0.7480 0.7033 0.5457
0.5078 0.5078 0.0494 0.3982 0.3982 0.3694 0.3517 0.1680 0.1705 0.1813
0.1935 0.1935 0.3202 0.3114 0.3114 0.2858 0.2745 0.2689 0.2311 0.2311
0.2530 0.2356 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.50726137
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403325.71916197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.07922918
PAW double counting = 60877.43064994 -59255.54045275
entropy T*S EENTRO = -0.00106367
eigenvalues EBANDS = -2538.09759573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41848160 eV
energy without entropy = -414.41741794 energy(sigma->0) = -414.41812705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9746
total energy-change (2. order) :-0.7114024E-02 (-0.1242080E-04)
number of electron 674.0000010 magnetization 0.0529292
augmentation part 200.1270835 magnetization 0.0272656
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.049504 electrons x Angstroem
Tr[quadrupol] -14368.014125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -3.223685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86583E-02 rms(broyden)= 0.86580E-02
rms(prec ) = 0.11645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
15.8841 8.3244 3.8804 2.1177 2.1177 2.3425 1.9477 1.0406 1.0406 1.2099
1.2099 1.1991 0.7311 0.7311 0.7355 0.7058 0.7058 0.5630 0.5630 0.0497
0.3796 0.3796 0.3821 0.3821 0.1681 0.1706 0.1812 0.1927 0.3353 0.3201
0.3201 0.3003 0.2801 0.2620 0.2620 0.2308 0.2308 0.2432 0.2385 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.42855830
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403326.48294151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.07284311
PAW double counting = 60876.86676904 -59254.97884001
entropy T*S EENTRO = -0.00108460
eigenvalues EBANDS = -2537.25355198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42559563 eV
energy without entropy = -414.42451103 energy(sigma->0) = -414.42523409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8268
total energy-change (2. order) :-0.1490043E-02 (-0.4294782E-05)
number of electron 674.0000010 magnetization 0.0552874
augmentation part 200.1277174 magnetization 0.0381467
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.051335 electrons x Angstroem
Tr[quadrupol] -14368.043606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -3.189765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61834E-02 rms(broyden)= 0.61833E-02
rms(prec ) = 0.85650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
15.5915 7.8134 4.2002 2.3597 2.3597 2.2494 2.2494 1.2689 1.2689 1.0303
1.0303 1.1179 0.7146 0.7146 0.7937 0.7937 0.7546 0.5616 0.5616 0.0608
0.4607 0.3899 0.3899 0.3824 0.3592 0.1682 0.1706 0.1810 0.1935 0.3293
0.3184 0.3172 0.3007 0.2801 0.2599 0.2599 0.2312 0.2312 0.2393 0.2393
0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.46247292
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403326.89661089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.07066428
PAW double counting = 60876.42762284 -59254.54226688
entropy T*S EENTRO = -0.00109616
eigenvalues EBANDS = -2536.87052380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42708567 eV
energy without entropy = -414.42598951 energy(sigma->0) = -414.42672028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8554
total energy-change (2. order) :-0.2427958E-02 (-0.5182276E-05)
number of electron 674.0000010 magnetization 0.0100454
augmentation part 200.1277540 magnetization -0.0069472
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.051760 electrons x Angstroem
Tr[quadrupol] -14368.094498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -3.061690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36024E-02 rms(broyden)= 0.36018E-02
rms(prec ) = 0.37814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
15.5746 8.0507 4.5416 2.2880 2.2880 2.3564 2.3564 1.3627 1.3627 1.0359
1.0359 0.9458 0.9458 0.7126 0.7126 0.7761 0.7100 0.7100 0.5522 0.5522
0.0614 0.4411 0.3950 0.3950 0.3793 0.3581 0.1682 0.1707 0.1813 0.1937
0.3279 0.3149 0.3149 0.3008 0.2802 0.2597 0.2597 0.2310 0.2310 0.2388
0.2388 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.59054615
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403327.70859971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06936402
PAW double counting = 60876.36308183 -59254.47697112
entropy T*S EENTRO = -0.00107842
eigenvalues EBANDS = -2536.18850839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42951363 eV
energy without entropy = -414.42843521 energy(sigma->0) = -414.42915415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8081
total energy-change (2. order) :-0.1632245E-02 (-0.4045051E-05)
number of electron 674.0000010 magnetization -0.0183122
augmentation part 200.1276955 magnetization -0.0248453
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.054615 electrons x Angstroem
Tr[quadrupol] -14368.169252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction -3.067648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40419E-02 rms(broyden)= 0.40416E-02
rms(prec ) = 0.58800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
15.5709 8.4769 4.7515 2.4037 2.4037 2.3665 2.3665 1.4344 1.4344 1.0431
1.0431 1.0499 1.0499 0.6847 0.6847 0.7822 0.7822 0.7225 0.5745 0.5745
0.0603 0.4761 0.3838 0.3838 0.3979 0.3638 0.3514 0.1681 0.1707 0.1814
0.1905 0.3257 0.3124 0.3124 0.2972 0.2800 0.2589 0.2589 0.2291 0.2291
0.2380 0.2380 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.58457895
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403328.93337501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06982899
PAW double counting = 60875.76504301 -59253.87493273
entropy T*S EENTRO = -0.00105302
eigenvalues EBANDS = -2534.96388808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43114587 eV
energy without entropy = -414.43009286 energy(sigma->0) = -414.43079487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6985
total energy-change (2. order) :-0.8741312E-03 (-0.1681260E-05)
number of electron 674.0000010 magnetization -0.0079251
augmentation part 200.1278995 magnetization -0.0063533
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.057547 electrons x Angstroem
Tr[quadrupol] -14368.217257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -3.060640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33314E-02 rms(broyden)= 0.33312E-02
rms(prec ) = 0.48313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
15.5840 9.1381 4.7497 2.4837 2.4837 2.3958 2.3958 1.4202 1.4202 1.0012
1.0012 1.1721 1.1721 0.6732 0.6732 0.7877 0.7388 0.7388 0.6400 0.5669
0.5669 0.0591 0.4856 0.4209 0.4209 0.3777 0.3603 0.1682 0.1707 0.1812
0.1905 0.3299 0.3151 0.3151 0.3005 0.2801 0.2801 0.2566 0.2566 0.2168
0.2216 0.2384 0.2384 0.2334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.59157764
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403329.69856788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06983411
PAW double counting = 60875.90671756 -59254.01916981
entropy T*S EENTRO = -0.00104680
eigenvalues EBANDS = -2534.20401684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43202000 eV
energy without entropy = -414.43097321 energy(sigma->0) = -414.43167107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6820
total energy-change (2. order) :-0.5263654E-03 (-0.1034995E-05)
number of electron 674.0000010 magnetization 0.0251927
augmentation part 200.1278543 magnetization 0.0250279
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.058541 electrons x Angstroem
Tr[quadrupol] -14368.226639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction -2.938809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18796E-02 rms(broyden)= 0.18792E-02
rms(prec ) = 0.25876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
12.2991 4.4509 4.4509 1.7270 1.7270 2.0945 2.0945 1.3248 1.3248 1.2790
1.0230 1.0230 0.8954 0.8954 0.7339 0.7074 0.5967 0.5967 0.6267 0.5755
0.0625 0.4513 0.4136 0.3755 0.3533 0.3371 0.1680 0.1722 0.1815 0.1920
0.3051 0.3020 0.2724 0.2724 0.2233 0.2258 0.2458 0.2458 0.2397 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.71340512
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403329.78623232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06919529
PAW double counting = 60876.18054109 -59254.29404908
entropy T*S EENTRO = -0.00105094
eigenvalues EBANDS = -2534.23700755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43254637 eV
energy without entropy = -414.43149543 energy(sigma->0) = -414.43219606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7105
total energy-change (2. order) :-0.6946949E-03 (-0.1579658E-05)
number of electron 674.0000010 magnetization 0.0288421
augmentation part 200.1278872 magnetization 0.0220932
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.057662 electrons x Angstroem
Tr[quadrupol] -14368.324751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -1.002248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25022E-02 rms(broyden)= 0.25020E-02
rms(prec ) = 0.32184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
12.2948 4.9902 4.1319 1.7522 1.7522 2.2868 2.2868 1.3357 1.2993 1.2993
1.0326 1.0326 0.8758 0.8758 0.7576 0.7576 0.7089 0.5978 0.5978 0.6121
0.5460 0.0626 0.4303 0.3888 0.3677 0.3522 0.3279 0.1682 0.1715 0.1820
0.1890 0.3091 0.2992 0.2734 0.2671 0.2239 0.2254 0.2432 0.2432 0.2397
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64996970
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403329.91663851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06825421
PAW double counting = 60876.57901846 -59254.69436577
entropy T*S EENTRO = -0.00104933
eigenvalues EBANDS = -2536.04108183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43324106 eV
energy without entropy = -414.43219173 energy(sigma->0) = -414.43289129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6487
total energy-change (2. order) :-0.3011255E-03 (-0.6322541E-06)
number of electron 674.0000010 magnetization 0.0134874
augmentation part 200.1278424 magnetization 0.0056157
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.059606 electrons x Angstroem
Tr[quadrupol] -14368.288759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -1.925244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15577E-02 rms(broyden)= 0.15572E-02
rms(prec ) = 0.15760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
12.4560 4.8099 4.8099 2.5432 2.2402 1.7045 1.7045 1.4329 1.2940 1.2940
1.0371 1.0371 0.8296 0.8296 0.9037 0.6831 0.6831 0.7087 0.5721 0.5721
0.5842 0.0588 0.4950 0.4287 0.3959 0.3640 0.3487 0.3248 0.1683 0.1714
0.1819 0.1887 0.3080 0.2988 0.2725 0.2662 0.2229 0.2259 0.2434 0.2434
0.2396 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72696658
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403330.05722269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06776057
PAW double counting = 60876.44898895 -59254.56372577
entropy T*S EENTRO = -0.00105666
eigenvalues EBANDS = -2534.97790519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43354219 eV
energy without entropy = -414.43248553 energy(sigma->0) = -414.43318997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6202
total energy-change (2. order) :-0.5751642E-04 (-0.3525911E-06)
number of electron 674.0000010 magnetization 0.0099380
augmentation part 200.1279841 magnetization 0.0053698
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.060602 electrons x Angstroem
Tr[quadrupol] -14368.282138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction -2.319052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93784E-03 rms(broyden)= 0.93721E-03
rms(prec ) = 0.10532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
12.5357 5.5264 4.2953 2.8451 2.2692 1.7019 1.7019 1.5413 1.2994 1.2994
1.0410 1.0410 1.0341 0.8506 0.8506 0.7614 0.7614 0.7086 0.6068 0.5211
0.5211 0.0515 0.5262 0.4206 0.4206 0.3772 0.1682 0.1714 0.1813 0.1886
0.3539 0.3398 0.3212 0.3212 0.3008 0.2777 0.2661 0.2243 0.2274 0.2399
0.2487 0.2478 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33315498
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403330.20016214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06735164
PAW double counting = 60876.32181241 -59254.43683181
entropy T*S EENTRO = -0.00105895
eigenvalues EBANDS = -2534.44051785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43359971 eV
energy without entropy = -414.43254076 energy(sigma->0) = -414.43324672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4047
total energy-change (2. order) :-0.1322475E-03 (-0.1210561E-06)
number of electron 674.0000010 magnetization 0.0106630
augmentation part 200.1279826 magnetization 0.0071621
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.060936 electrons x Angstroem
Tr[quadrupol] -14368.280312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -2.513651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73646E-03 rms(broyden)= 0.73569E-03
rms(prec ) = 0.78448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
12.5426 6.0991 4.2157 3.1125 2.2724 1.6445 1.6445 1.6004 1.0441 1.0441
1.2390 1.2390 1.2140 0.8749 0.8749 0.7726 0.7726 0.7174 0.5334 0.5334
0.6130 0.0464 0.5220 0.5220 0.4345 0.3918 0.3616 0.3532 0.3286 0.1682
0.1714 0.1812 0.1889 0.3103 0.3002 0.2102 0.2774 0.2663 0.2242 0.2278
0.2485 0.2485 0.2451 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13855475
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403330.29516790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06708094
PAW double counting = 60876.32331775 -59254.43830899
entropy T*S EENTRO = -0.00105603
eigenvalues EBANDS = -2534.15080449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43373195 eV
energy without entropy = -414.43267593 energy(sigma->0) = -414.43337994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3599
total energy-change (2. order) :-0.1074331E-03 (-0.6840125E-07)
number of electron 674.0000010 magnetization 0.0034805
augmentation part 200.1279701 magnetization 0.0000361
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.061062 electrons x Angstroem
Tr[quadrupol] -14368.275014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -2.701004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61384E-03 rms(broyden)= 0.61291E-03
rms(prec ) = 0.62945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1164
9.6035 5.1011 4.5030 3.5560 2.4479 1.6457 1.3718 1.3718 0.9807 0.9807
1.0939 1.0939 0.9135 0.9135 0.5543 0.5543 0.7239 0.6273 0.6273 0.0334
0.5498 0.4882 0.3964 0.3964 0.1681 0.1754 0.1823 0.1932 0.3639 0.3519
0.3376 0.3043 0.3043 0.2832 0.2731 0.2292 0.2292 0.2333 0.2507 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.95120140
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403330.34447362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06691920
PAW double counting = 60876.34319612 -59254.45806199
entropy T*S EENTRO = -0.00105819
eigenvalues EBANDS = -2533.91421432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43383939 eV
energy without entropy = -414.43278120 energy(sigma->0) = -414.43348666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5000
total energy-change (2. order) :-0.6614943E-04 (-0.1809397E-06)
number of electron 674.0000010 magnetization 0.0055419
augmentation part 200.1280298 magnetization 0.0038461
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.061299 electrons x Angstroem
Tr[quadrupol] -14368.280370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -2.711489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46036E-03 rms(broyden)= 0.45912E-03
rms(prec ) = 0.57252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
9.5813 5.5209 4.7278 3.6671 2.4445 1.6996 1.5634 1.4232 0.9855 0.9855
1.0667 1.0667 1.0026 0.8846 0.7893 0.6122 0.6122 0.6329 0.5774 0.5774
0.0369 0.5221 0.4630 0.3866 0.3866 0.1688 0.1688 0.1825 0.1926 0.3502
0.3471 0.3254 0.3040 0.3040 0.2820 0.2726 0.2290 0.2290 0.2335 0.2509
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94071540
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403330.37993164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06649894
PAW double counting = 60876.33809051 -59254.45325519
entropy T*S EENTRO = -0.00105354
eigenvalues EBANDS = -2533.86762202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43390554 eV
energy without entropy = -414.43285200 energy(sigma->0) = -414.43355436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3455
total energy-change (2. order) :-0.1665228E-03 (-0.5589995E-07)
number of electron 674.0000010 magnetization 0.0049349
augmentation part 200.1280129 magnetization 0.0029929
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.061598 electrons x Angstroem
Tr[quadrupol] -14368.304360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -2.357153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35345E-03 rms(broyden)= 0.35186E-03
rms(prec ) = 0.38709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
9.6438 6.6234 4.7467 3.8044 2.4667 1.9715 1.5391 1.3891 0.9838 0.9838
1.1637 1.1637 1.0125 1.0125 0.6865 0.6865 0.6996 0.6996 0.5498 0.5498
0.5691 0.0352 0.4693 0.4407 0.3872 0.3872 0.1690 0.1690 0.1823 0.1925
0.3503 0.3388 0.3213 0.3031 0.3031 0.2826 0.2727 0.2290 0.2290 0.2343
0.2507 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29505023
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403330.45709262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06643709
PAW double counting = 60876.30072955 -59254.41552160
entropy T*S EENTRO = -0.00105482
eigenvalues EBANDS = -2534.14527190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43407206 eV
energy without entropy = -414.43301724 energy(sigma->0) = -414.43372045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3423
total energy-change (2. order) :-0.1089317E-03 (-0.4568894E-07)
number of electron 674.0000010 magnetization 0.0066910
augmentation part 200.1279933 magnetization 0.0051021
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.062046 electrons x Angstroem
Tr[quadrupol] -14368.319012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -2.189199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31250E-03 rms(broyden)= 0.31069E-03
rms(prec ) = 0.34544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
9.6624 7.0103 4.6967 3.7565 2.4765 2.1542 1.5018 1.5018 0.9874 0.9874
1.2647 1.2647 1.0589 1.0194 0.7780 0.7780 0.7130 0.6254 0.6254 0.5165
0.5165 0.0305 0.4776 0.4776 0.3869 0.3869 0.3573 0.3573 0.1690 0.1690
0.3357 0.1824 0.1894 0.3029 0.3029 0.2962 0.2772 0.2711 0.2289 0.2289
0.2344 0.2505 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.46300283
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403330.52483391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06638474
PAW double counting = 60876.27605600 -59254.39068952
entropy T*S EENTRO = -0.00105587
eigenvalues EBANDS = -2534.24569727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43418099 eV
energy without entropy = -414.43312512 energy(sigma->0) = -414.43382903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3045
total energy-change (2. order) :-0.4582344E-04 (-0.3883500E-07)
number of electron 674.0000010 magnetization 0.0034745
augmentation part 200.1279716 magnetization 0.0016140
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.062156 electrons x Angstroem
Tr[quadrupol] -14368.320148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -2.193063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36620E-03 rms(broyden)= 0.36467E-03
rms(prec ) = 0.38240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
9.6478 7.6014 5.0382 4.0248 2.5283 2.3253 1.5904 1.5904 0.9901 0.9901
1.1113 1.1113 1.0836 1.0836 0.8059 0.8059 0.7976 0.6480 0.6480 0.5532
0.5532 0.0309 0.5483 0.4784 0.3937 0.3937 0.3809 0.3552 0.1690 0.1690
0.1824 0.1877 0.3383 0.3188 0.3014 0.3014 0.2840 0.2214 0.2311 0.2293
0.2741 0.2641 0.2499 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45913904
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403330.52944267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06638104
PAW double counting = 60876.29261544 -59254.40715982
entropy T*S EENTRO = -0.00105675
eigenvalues EBANDS = -2534.23735510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43422681 eV
energy without entropy = -414.43317006 energy(sigma->0) = -414.43387456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.2963314E-04 (-0.3236982E-07)
number of electron 674.0000010 magnetization -0.0001194
augmentation part 200.1279884 magnetization -0.0011795
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.062349 electrons x Angstroem
Tr[quadrupol] -14368.313701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -2.385884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18736E-03 rms(broyden)= 0.18434E-03
rms(prec ) = 0.18950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
7.3682 7.3682 4.7499 3.3853 2.6847 2.0673 1.6031 1.4144 1.2697 1.1786
1.1786 1.0949 0.9141 0.8444 0.6744 0.6744 0.7348 0.0159 0.6353 0.5992
0.4771 0.4470 0.3874 0.3874 0.3720 0.3637 0.1687 0.1704 0.1904 0.3390
0.2130 0.2096 0.3084 0.3017 0.2933 0.2301 0.2731 0.2465 0.2549 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.26631685
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403330.54682527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06627488
PAW double counting = 60876.25618605 -59254.37070458
entropy T*S EENTRO = -0.00105600
eigenvalues EBANDS = -2534.02710039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43425645 eV
energy without entropy = -414.43320045 energy(sigma->0) = -414.43390445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3410
total energy-change (2. order) :-0.1362936E-04 (-0.4143473E-07)
number of electron 674.0000010 magnetization 0.0001119
augmentation part 200.1280163 magnetization -0.0000425
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.062557 electrons x Angstroem
Tr[quadrupol] -14368.316103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -2.393858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99470E-04 rms(broyden)= 0.93663E-04
rms(prec ) = 0.10411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
7.5383 7.5383 4.7672 3.5260 2.7968 2.1578 1.6386 1.4327 1.2779 1.2180
1.2180 1.1198 0.9048 0.9048 0.6788 0.6788 0.7166 0.0171 0.6468 0.6144
0.4862 0.4278 0.4000 0.4000 0.1688 0.1690 0.1836 0.1920 0.2115 0.3649
0.3587 0.2271 0.3390 0.3318 0.2464 0.2499 0.2566 0.2725 0.2938 0.3024
0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25834237
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403330.55634731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06618184
PAW double counting = 60876.22694974 -59254.34148891
entropy T*S EENTRO = -0.00105567
eigenvalues EBANDS = -2534.00950415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43427008 eV
energy without entropy = -414.43321441 energy(sigma->0) = -414.43391819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2921
total energy-change (2. order) :-0.1326696E-04 (-0.2609317E-07)
number of electron 674.0000010 magnetization 0.0000689
augmentation part 200.1280142 magnetization -0.0000889
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.062593 electrons x Angstroem
Tr[quadrupol] -14368.306657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction -2.582007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69601E-04 rms(broyden)= 0.61022E-04
rms(prec ) = 0.77715E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
7.5522 7.5522 4.6671 3.7764 2.8057 2.1630 1.5913 1.4187 1.3962 1.3962
1.1737 1.0688 0.9245 0.9245 0.7341 0.7341 0.6876 0.6876 0.0174 0.6414
0.4882 0.4882 0.4447 0.4040 0.4040 0.3785 0.3632 0.1786 0.1688 0.1697
0.1917 0.2110 0.3390 0.2250 0.3066 0.3027 0.2923 0.2827 0.2739 0.2554
0.2490 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.07019301
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403330.54310188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06613319
PAW double counting = 60876.22879265 -59254.34330056
entropy T*S EENTRO = -0.00105625
eigenvalues EBANDS = -2533.83459552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43428334 eV
energy without entropy = -414.43322709 energy(sigma->0) = -414.43393126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2521
total energy-change (2. order) :-0.4224436E-05 (-0.1166615E-07)
number of electron 674.0000010 magnetization 0.0000689
augmentation part 200.1280142 magnetization -0.0000889
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.062638 electrons x Angstroem
Tr[quadrupol] -14368.306487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction -2.583863 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06833660
Ewald energy TEWEN = 353421.97201870
-Hartree energ DENC = -403330.52785684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.06608488
PAW double counting = 60876.22976571 -59254.34425161
entropy T*S EENTRO = -0.00105615
eigenvalues EBANDS = -2533.84796217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.43428757 eV
energy without entropy = -414.43323142 energy(sigma->0) = -414.43393552
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8943 2 -73.8827 3 -73.8892 4 -73.8986 5 -73.8931
6 -73.8963 7 -73.8931 8 -73.8949 9 -73.9027 10 -73.8837
11 -73.8936 12 -73.8814 13 -73.8987 14 -73.8929 15 -73.8987
16 -73.8885 17 -74.4070 18 -74.4203 19 -74.4008 20 -74.4077
21 -74.4043 22 -74.4156 23 -74.3984 24 -74.4245 25 -74.4095
26 -74.4067 27 -74.4114 28 -74.4048 29 -74.4202 30 -74.4141
31 -74.4137 32 -74.4170 33 -74.4231 34 -74.4040 35 -74.4349
36 -74.4105 37 -74.4048 38 -74.3969 39 -74.4089 40 -74.4096
41 -74.4085 42 -74.4062 43 -74.4150 44 -74.4071 45 -74.3932
46 -74.4104 47 -74.4371 48 -74.3995 49 -73.8988 50 -73.8810
51 -73.9277 52 -73.8968 53 -73.9630 54 -73.8643 55 -73.9073
56 -73.8979 57 -73.8947 58 -73.8920 59 -73.8922 60 -73.9054
61 -73.9029 62 -73.9681 63 -73.8734 64 -73.8930 65 -38.4631
66 -38.2125 67 -39.0897 68 -39.7888 69 -75.2225 70 -76.1452
71 -76.7679 72 -76.1388 73 -95.0027
E-fermi : -0.2430 XC(G=0): -5.1354 alpha+bet : -5.3876
Fermi energy: -0.2430353601
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.5304 1.00000
2 -20.5484 1.00000
3 -20.3268 1.00000
4 -18.2467 1.00000
5 -11.7025 1.00000
6 -9.8406 1.00000
7 -8.5259 1.00000
8 -8.4200 1.00000
9 -8.3725 1.00000
10 -8.0026 1.00000
11 -8.0010 1.00000
12 -7.9985 1.00000
13 -7.9975 1.00000
14 -7.9938 1.00000
15 -7.9919 1.00000
16 -7.3977 1.00000
17 -7.3216 1.00000
18 -7.1945 1.00000
19 -7.0709 1.00000
20 -7.0678 1.00000
21 -7.0660 1.00000
22 -6.9303 1.00000
23 -6.9274 1.00000
24 -6.9266 1.00000
25 -6.9199 1.00000
26 -6.9101 1.00000
27 -6.9077 1.00000
28 -6.9060 1.00000
29 -6.9051 1.00000
30 -6.8946 1.00000
31 -6.4669 1.00000
32 -6.4654 1.00000
33 -6.4634 1.00000
34 -6.3450 1.00000
35 -6.1839 1.00000
36 -6.1680 1.00000
37 -6.1659 1.00000
38 -6.1639 1.00000
39 -6.1616 1.00000
40 -6.1596 1.00000
41 -6.1573 1.00000
42 -6.1546 1.00000
43 -6.1533 1.00000
44 -6.1523 1.00000
45 -6.1511 1.00000
46 -6.1477 1.00000
47 -6.1464 1.00000
48 -6.1423 1.00000
49 -6.1409 1.00000
50 -6.0658 1.00000
51 -6.0600 1.00000
52 -6.0574 1.00000
53 -6.0016 1.00000
54 -5.9974 1.00000
55 -5.9958 1.00000
56 -5.9930 1.00000
57 -5.9914 1.00000
58 -5.9872 1.00000
59 -5.8345 1.00000
60 -5.8186 1.00000
61 -5.8052 1.00000
62 -5.8008 1.00000
63 -5.7988 1.00000
64 -5.7918 1.00000
65 -5.6809 1.00000
66 -5.6784 1.00000
67 -5.6735 1.00000
68 -5.6724 1.00000
69 -5.6691 1.00000
70 -5.6678 1.00000
71 -5.5579 1.00000
72 -5.3551 1.00000
73 -5.3300 1.00000
74 -5.3273 1.00000
75 -5.3243 1.00000
76 -5.3224 1.00000
77 -5.3172 1.00000
78 -5.2809 1.00000
79 -5.2352 1.00000
80 -5.2274 1.00000
81 -5.1799 1.00000
82 -5.1776 1.00000
83 -5.1728 1.00000
84 -5.1638 1.00000
85 -5.1607 1.00000
86 -5.1586 1.00000
87 -5.1348 1.00000
88 -5.1263 1.00000
89 -5.1235 1.00000
90 -5.1197 1.00000
91 -5.1189 1.00000
92 -5.1188 1.00000
93 -5.0438 1.00000
94 -4.7307 1.00000
95 -4.7236 1.00000
96 -4.7188 1.00000
97 -4.7097 1.00000
98 -4.7072 1.00000
99 -4.7034 1.00000
100 -4.6648 1.00000
101 -4.6630 1.00000
102 -4.6586 1.00000
103 -4.6560 1.00000
104 -4.6534 1.00000
105 -4.6516 1.00000
106 -4.6500 1.00000
107 -4.6473 1.00000
108 -4.6471 1.00000
109 -4.6450 1.00000
110 -4.6399 1.00000
111 -4.6118 1.00000
112 -4.5290 1.00000
113 -4.5219 1.00000
114 -4.5188 1.00000
115 -4.5177 1.00000
116 -4.5159 1.00000
117 -4.5133 1.00000
118 -4.2742 1.00000
119 -4.2500 1.00000
120 -4.2344 1.00000
121 -4.2318 1.00000
122 -4.2296 1.00000
123 -4.2202 1.00000
124 -4.2152 1.00000
125 -4.2131 1.00000
126 -4.2071 1.00000
127 -4.1471 1.00000
128 -4.1455 1.00000
129 -4.1371 1.00000
130 -4.1029 1.00000
131 -4.0860 1.00000
132 -4.0817 1.00000
133 -4.0705 1.00000
134 -4.0678 1.00000
135 -4.0623 1.00000
136 -4.0606 1.00000
137 -3.9593 1.00000
138 -3.9314 1.00000
139 -3.9273 1.00000
140 -3.9264 1.00000
141 -3.9212 1.00000
142 -3.9151 1.00000
143 -3.9092 1.00000
144 -3.9058 1.00000
145 -3.9056 1.00000
146 -3.7987 1.00000
147 -3.7926 1.00000
148 -3.7836 1.00000
149 -3.7035 1.00000
150 -3.6971 1.00000
151 -3.6923 1.00000
152 -3.6864 1.00000
153 -3.6834 1.00000
154 -3.6767 1.00000
155 -3.6045 1.00000
156 -3.6013 1.00000
157 -3.5899 1.00000
158 -3.5454 1.00000
159 -3.4611 1.00000
160 -3.4425 1.00000
161 -3.4409 1.00000
162 -3.4377 1.00000
163 -3.4344 1.00000
164 -3.4298 1.00000
165 -3.4247 1.00000
166 -3.3368 1.00000
167 -3.3346 1.00000
168 -3.3324 1.00000
169 -3.3262 1.00000
170 -3.3221 1.00000
171 -3.3163 1.00000
172 -3.3035 1.00000
173 -3.2953 1.00000
174 -3.2672 1.00000
175 -3.2597 1.00000
176 -3.2568 1.00000
177 -3.2488 1.00000
178 -3.2458 1.00000
179 -3.2416 1.00000
180 -3.2410 1.00000
181 -3.2404 1.00000
182 -3.2369 1.00000
183 -3.2313 1.00000
184 -3.2307 1.00000
185 -3.2291 1.00000
186 -3.2274 1.00000
187 -3.2244 1.00000
188 -3.2182 1.00000
189 -3.2174 1.00000
190 -3.2111 1.00000
191 -3.2093 1.00000
192 -3.2069 1.00000
193 -3.1693 1.00000
194 -3.1161 1.00000
195 -3.1053 1.00000
196 -3.1001 1.00000
197 -3.0951 1.00000
198 -3.0924 1.00000
199 -3.0744 1.00000
200 -3.0584 1.00000
201 -3.0408 1.00000
202 -3.0304 1.00000
203 -3.0267 1.00000
204 -3.0234 1.00000
205 -3.0004 1.00000
206 -2.9755 1.00000
207 -2.9589 1.00000
208 -2.9452 1.00000
209 -2.9345 1.00000
210 -2.9265 1.00000
211 -2.9159 1.00000
212 -2.9067 1.00000
213 -2.9014 1.00000
214 -2.8770 1.00000
215 -2.7239 1.00000
216 -2.5738 1.00000
217 -2.5395 1.00000
218 -2.5377 1.00000
219 -2.5289 1.00000
220 -2.5265 1.00000
221 -2.5235 1.00000
222 -2.5196 1.00000
223 -2.4786 1.00000
224 -2.4734 1.00000
225 -2.4680 1.00000
226 -2.4657 1.00000
227 -2.4652 1.00000
228 -2.4566 1.00000
229 -2.4133 1.00000
230 -2.4065 1.00000
231 -2.4004 1.00000
232 -2.3512 1.00000
233 -2.3505 1.00000
234 -2.3109 1.00000
235 -2.2814 1.00000
236 -2.2657 1.00000
237 -2.2604 1.00000
238 -2.2580 1.00000
239 -2.2544 1.00000
240 -2.2487 1.00000
241 -2.2463 1.00000
242 -2.1735 1.00000
243 -2.1706 1.00000
244 -2.1617 1.00000
245 -2.1547 1.00000
246 -2.1036 1.00000
247 -2.0478 1.00000
248 -1.8943 1.00000
249 -1.8825 1.00000
250 -1.8728 1.00000
251 -1.8704 1.00000
252 -1.8695 1.00000
253 -1.8636 1.00000
254 -1.8306 1.00000
255 -1.8111 1.00000
256 -1.8021 1.00000
257 -1.7943 1.00000
258 -1.7891 1.00000
259 -1.7858 1.00000
260 -1.7826 1.00000
261 -1.7802 1.00000
262 -1.7601 1.00000
263 -1.7558 1.00000
264 -1.7523 1.00000
265 -1.7495 1.00000
266 -1.7484 1.00000
267 -1.7416 1.00000
268 -1.5894 1.00000
269 -1.5838 1.00000
270 -1.5766 1.00000
271 -1.5749 1.00000
272 -1.5693 1.00000
273 -1.5672 1.00000
274 -1.5621 1.00000
275 -1.5103 1.00000
276 -1.5080 1.00000
277 -1.5035 1.00000
278 -1.4855 1.00000
279 -1.4796 1.00000
280 -1.4681 1.00000
281 -1.4553 1.00000
282 -1.4546 1.00000
283 -1.4509 1.00000
284 -1.4403 1.00000
285 -1.4312 1.00000
286 -1.4198 1.00000
287 -1.3715 1.00000
288 -1.3130 1.00000
289 -1.3066 1.00000
290 -1.3024 1.00000
291 -1.2968 1.00000
292 -1.2902 1.00000
293 -1.2863 1.00000
294 -1.2757 1.00000
295 -1.1882 1.00000
296 -1.1835 1.00000
297 -1.1804 1.00000
298 -1.0090 1.00000
299 -0.9983 1.00000
300 -0.9737 1.00000
301 -0.7839 1.00000
302 -0.7795 1.00000
303 -0.7758 1.00000
304 -0.7746 1.00000
305 -0.7719 1.00000
306 -0.7700 1.00000
307 -0.7113 1.00000
308 -0.7069 1.00000
309 -0.6234 1.00000
310 -0.5867 1.00000
311 -0.5797 1.00000
312 -0.5765 1.00000
313 -0.5722 1.00000
314 -0.5615 1.00000
315 -0.5203 1.00000
316 -0.4612 1.00000
317 -0.4522 1.00000
318 -0.4228 1.00000
319 -0.3762 1.00054
320 -0.3736 1.00070
321 -0.3717 1.00083
322 -0.2699 0.88948
323 -0.2560 0.71083
324 -0.2131 0.08085
325 -0.2114 0.06622
326 -0.2078 0.03869
327 -0.2054 0.02307
328 -0.2028 0.00866
329 -0.2004 -0.00218
330 -0.1968 -0.01530
331 -0.1964 -0.01666
332 -0.1951 -0.02018
333 -0.1871 -0.03348
334 -0.1847 -0.03488
335 -0.1783 -0.03478
336 -0.1412 -0.00708
337 -0.1406 -0.00680
338 -0.1370 -0.00531
339 0.0099 -0.00000
340 0.0112 -0.00000
341 0.0244 -0.00000
342 0.0299 -0.00000
343 0.0364 -0.00000
344 0.0371 -0.00000
345 0.0400 -0.00000
346 0.0439 -0.00000
347 0.0549 -0.00000
348 0.0594 -0.00000
349 0.0611 -0.00000
350 0.0628 -0.00000
351 0.0669 -0.00000
352 0.0689 -0.00000
353 0.1460 -0.00000
354 0.3412 -0.00000
355 0.3444 -0.00000
356 0.3465 -0.00000
357 0.3701 -0.00000
358 0.3710 -0.00000
359 0.3724 -0.00000
360 0.4319 -0.00000
361 0.6751 -0.00000
362 0.7098 -0.00000
363 0.7464 -0.00000
364 1.0731 -0.00000
365 1.8246 0.00000
366 1.8262 0.00000
367 1.8276 0.00000
368 1.8279 0.00000
369 1.8296 0.00000
370 1.8306 0.00000
371 2.0616 0.00000
372 2.1072 0.00000
373 2.1321 0.00000
374 2.1407 0.00000
375 2.1494 0.00000
376 2.1528 0.00000
377 2.1676 0.00000
378 2.1915 0.00000
379 2.2700 0.00000
380 2.3498 0.00000
381 2.3541 0.00000
382 2.3667 0.00000
383 2.3675 0.00000
384 2.3757 0.00000
385 2.4214 0.00000
386 2.4906 0.00000
387 2.4990 0.00000
388 2.5066 0.00000
389 2.8318 0.00000
390 2.8380 0.00000
391 2.8495 0.00000
392 3.3603 0.00000
393 3.4419 0.00000
394 3.4711 0.00000
395 3.4889 0.00000
396 3.5078 0.00000
397 3.5424 0.00000
398 3.9756 0.00000
399 4.1945 0.00000
400 4.4154 0.00000
401 4.4653 0.00000
402 4.4669 0.00000
403 4.5425 0.00000
404 4.5768 0.00000
405 4.8232 0.00000
406 5.0952 0.00000
407 5.2623 0.00000
408 5.3010 0.00000
409 5.3116 0.00000
410 5.3434 0.00000
411 5.3713 0.00000
412 5.3843 0.00000
413 5.4171 0.00000
414 5.6042 0.00000
415 5.7672 0.00000
416 5.7806 0.00000
417 5.7908 0.00000
418 5.8489 0.00000
419 5.8928 0.00000
420 5.9074 0.00000
421 5.9663 0.00000
422 5.9983 0.00000
423 6.2138 0.00000
424 6.3022 0.00000
425 6.3614 0.00000
426 6.3715 0.00000
427 6.3912 0.00000
428 6.4149 0.00000
429 6.4636 0.00000
430 6.6103 0.00000
431 6.7205 0.00000
432 6.7451 0.00000
433 6.8428 0.00000
434 6.8551 0.00000
435 6.8742 0.00000
436 6.9190 0.00000
437 7.0613 0.00000
438 7.1298 0.00000
439 7.1401 0.00000
440 7.1441 0.00000
441 7.1529 0.00000
442 7.1705 0.00000
443 7.2148 0.00000
444 7.2999 0.00000
445 7.3258 0.00000
446 7.3728 0.00000
447 7.4187 0.00000
448 7.4828 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.5303 1.00000
2 -20.5484 1.00000
3 -20.3267 1.00000
4 -18.2466 1.00000
5 -11.7025 1.00000
6 -9.5970 1.00000
7 -8.9184 1.00000
8 -8.4685 1.00000
9 -8.3869 1.00000
10 -8.3045 1.00000
11 -8.2958 1.00000
12 -8.2234 1.00000
13 -7.6036 1.00000
14 -7.4166 1.00000
15 -7.4134 1.00000
16 -7.2878 1.00000
17 -7.2595 1.00000
18 -7.1013 1.00000
19 -7.0859 1.00000
20 -7.0786 1.00000
21 -7.0702 1.00000
22 -7.0422 1.00000
23 -6.8994 1.00000
24 -6.8965 1.00000
25 -6.8434 1.00000
26 -6.7419 1.00000
27 -6.7409 1.00000
28 -6.7046 1.00000
29 -6.6753 1.00000
30 -6.6731 1.00000
31 -6.5743 1.00000
32 -6.5696 1.00000
33 -6.5387 1.00000
34 -6.4604 1.00000
35 -6.4574 1.00000
36 -6.4507 1.00000
37 -6.3523 1.00000
38 -6.3448 1.00000
39 -6.3399 1.00000
40 -6.3372 1.00000
41 -6.3142 1.00000
42 -6.3109 1.00000
43 -6.2060 1.00000
44 -6.1997 1.00000
45 -6.1902 1.00000
46 -6.1529 1.00000
47 -6.0993 1.00000
48 -6.0965 1.00000
49 -6.0298 1.00000
50 -6.0267 1.00000
51 -6.0041 1.00000
52 -6.0003 1.00000
53 -5.9811 1.00000
54 -5.9784 1.00000
55 -5.9654 1.00000
56 -5.9539 1.00000
57 -5.9417 1.00000
58 -5.9386 1.00000
59 -5.9337 1.00000
60 -5.9273 1.00000
61 -5.9230 1.00000
62 -5.9173 1.00000
63 -5.8485 1.00000
64 -5.8416 1.00000
65 -5.7709 1.00000
66 -5.7674 1.00000
67 -5.7141 1.00000
68 -5.6848 1.00000
69 -5.6760 1.00000
70 -5.6037 1.00000
71 -5.5960 1.00000
72 -5.5835 1.00000
73 -5.5798 1.00000
74 -5.5439 1.00000
75 -5.5112 1.00000
76 -5.5081 1.00000
77 -5.3956 1.00000
78 -5.3887 1.00000
79 -5.2907 1.00000
80 -5.2769 1.00000
81 -5.2433 1.00000
82 -5.2113 1.00000
83 -5.2092 1.00000
84 -5.1652 1.00000
85 -5.1499 1.00000
86 -5.1017 1.00000
87 -5.0621 1.00000
88 -5.0483 1.00000
89 -5.0386 1.00000
90 -5.0246 1.00000
91 -4.9936 1.00000
92 -4.9904 1.00000
93 -4.9713 1.00000
94 -4.9484 1.00000
95 -4.9175 1.00000
96 -4.8707 1.00000
97 -4.8652 1.00000
98 -4.8116 1.00000
99 -4.8011 1.00000
100 -4.7655 1.00000
101 -4.7606 1.00000
102 -4.7377 1.00000
103 -4.7319 1.00000
104 -4.7241 1.00000
105 -4.6918 1.00000
106 -4.6867 1.00000
107 -4.6118 1.00000
108 -4.6107 1.00000
109 -4.5826 1.00000
110 -4.5646 1.00000
111 -4.5454 1.00000
112 -4.5377 1.00000
113 -4.4935 1.00000
114 -4.4908 1.00000
115 -4.4552 1.00000
116 -4.3613 1.00000
117 -4.3543 1.00000
118 -4.3413 1.00000
119 -4.3142 1.00000
120 -4.3058 1.00000
121 -4.2472 1.00000
122 -4.2404 1.00000
123 -4.1676 1.00000
124 -4.1568 1.00000
125 -4.1527 1.00000
126 -4.1437 1.00000
127 -4.1229 1.00000
128 -4.1111 1.00000
129 -4.0642 1.00000
130 -4.0546 1.00000
131 -4.0448 1.00000
132 -4.0408 1.00000
133 -4.0315 1.00000
134 -4.0014 1.00000
135 -3.9765 1.00000
136 -3.9715 1.00000
137 -3.9530 1.00000
138 -3.9426 1.00000
139 -3.9239 1.00000
140 -3.9177 1.00000
141 -3.8908 1.00000
142 -3.8769 1.00000
143 -3.8565 1.00000
144 -3.7882 1.00000
145 -3.7619 1.00000
146 -3.7512 1.00000
147 -3.7430 1.00000
148 -3.7355 1.00000
149 -3.7249 1.00000
150 -3.7115 1.00000
151 -3.7021 1.00000
152 -3.6735 1.00000
153 -3.6534 1.00000
154 -3.6418 1.00000
155 -3.6188 1.00000
156 -3.6143 1.00000
157 -3.6029 1.00000
158 -3.5764 1.00000
159 -3.5676 1.00000
160 -3.5373 1.00000
161 -3.5295 1.00000
162 -3.5291 1.00000
163 -3.5198 1.00000
164 -3.5129 1.00000
165 -3.4984 1.00000
166 -3.4782 1.00000
167 -3.4701 1.00000
168 -3.4598 1.00000
169 -3.4294 1.00000
170 -3.4149 1.00000
171 -3.4044 1.00000
172 -3.3922 1.00000
173 -3.3779 1.00000
174 -3.3676 1.00000
175 -3.3646 1.00000
176 -3.3487 1.00000
177 -3.3419 1.00000
178 -3.3311 1.00000
179 -3.3225 1.00000
180 -3.3035 1.00000
181 -3.2706 1.00000
182 -3.2491 1.00000
183 -3.2416 1.00000
184 -3.2253 1.00000
185 -3.2118 1.00000
186 -3.2100 1.00000
187 -3.1979 1.00000
188 -3.1857 1.00000
189 -3.1745 1.00000
190 -3.1717 1.00000
191 -3.1665 1.00000
192 -3.1620 1.00000
193 -3.1486 1.00000
194 -3.1377 1.00000
195 -3.1257 1.00000
196 -3.1129 1.00000
197 -3.0663 1.00000
198 -3.0438 1.00000
199 -2.9808 1.00000
200 -2.9641 1.00000
201 -2.9363 1.00000
202 -2.8909 1.00000
203 -2.8820 1.00000
204 -2.8724 1.00000
205 -2.8653 1.00000
206 -2.8496 1.00000
207 -2.8077 1.00000
208 -2.7650 1.00000
209 -2.7576 1.00000
210 -2.7488 1.00000
211 -2.7409 1.00000
212 -2.7198 1.00000
213 -2.6700 1.00000
214 -2.5929 1.00000
215 -2.5800 1.00000
216 -2.5747 1.00000
217 -2.5700 1.00000
218 -2.5377 1.00000
219 -2.5203 1.00000
220 -2.4477 1.00000
221 -2.4177 1.00000
222 -2.4137 1.00000
223 -2.4085 1.00000
224 -2.4065 1.00000
225 -2.4010 1.00000
226 -2.3955 1.00000
227 -2.3835 1.00000
228 -2.3733 1.00000
229 -2.3712 1.00000
230 -2.3614 1.00000
231 -2.3422 1.00000
232 -2.3258 1.00000
233 -2.3023 1.00000
234 -2.2967 1.00000
235 -2.2722 1.00000
236 -2.2269 1.00000
237 -2.2069 1.00000
238 -2.1963 1.00000
239 -2.1911 1.00000
240 -2.1822 1.00000
241 -2.1508 1.00000
242 -2.1224 1.00000
243 -2.1191 1.00000
244 -2.0559 1.00000
245 -2.0223 1.00000
246 -1.9964 1.00000
247 -1.9768 1.00000
248 -1.9620 1.00000
249 -1.9463 1.00000
250 -1.9318 1.00000
251 -1.9240 1.00000
252 -1.8440 1.00000
253 -1.8360 1.00000
254 -1.8139 1.00000
255 -1.7872 1.00000
256 -1.7442 1.00000
257 -1.7421 1.00000
258 -1.6630 1.00000
259 -1.6393 1.00000
260 -1.6366 1.00000
261 -1.6158 1.00000
262 -1.6079 1.00000
263 -1.5937 1.00000
264 -1.5890 1.00000
265 -1.5469 1.00000
266 -1.5362 1.00000
267 -1.4817 1.00000
268 -1.4591 1.00000
269 -1.4467 1.00000
270 -1.4273 1.00000
271 -1.4243 1.00000
272 -1.4160 1.00000
273 -1.4091 1.00000
274 -1.3749 1.00000
275 -1.3667 1.00000
276 -1.3461 1.00000
277 -1.3411 1.00000
278 -1.3368 1.00000
279 -1.3339 1.00000
280 -1.3242 1.00000
281 -1.3050 1.00000
282 -1.2932 1.00000
283 -1.2815 1.00000
284 -1.2552 1.00000
285 -1.2413 1.00000
286 -1.2156 1.00000
287 -1.2103 1.00000
288 -1.1857 1.00000
289 -1.1705 1.00000
290 -1.1396 1.00000
291 -1.1339 1.00000
292 -1.0906 1.00000
293 -1.0756 1.00000
294 -1.0742 1.00000
295 -1.0717 1.00000
296 -1.0591 1.00000
297 -1.0333 1.00000
298 -0.9107 1.00000
299 -0.9071 1.00000
300 -0.8693 1.00000
301 -0.8613 1.00000
302 -0.8516 1.00000
303 -0.8443 1.00000
304 -0.8149 1.00000
305 -0.7991 1.00000
306 -0.7874 1.00000
307 -0.7440 1.00000
308 -0.7336 1.00000
309 -0.7163 1.00000
310 -0.6803 1.00000
311 -0.6710 1.00000
312 -0.6686 1.00000
313 -0.6585 1.00000
314 -0.6185 1.00000
315 -0.6063 1.00000
316 -0.6019 1.00000
317 -0.5569 1.00000
318 -0.5551 1.00000
319 -0.5463 1.00000
320 -0.5404 1.00000
321 -0.4905 1.00000
322 -0.4810 1.00000
323 -0.4524 1.00000
324 -0.4501 1.00000
325 -0.4309 1.00000
326 -0.4273 1.00000
327 -0.4232 1.00000
328 -0.4080 1.00002
329 -0.4050 1.00002
330 -0.3755 1.00058
331 -0.3697 1.00099
332 -0.3606 1.00219
333 -0.3595 1.00240
334 -0.3557 1.00324
335 -0.3423 1.00838
336 -0.3319 1.01529
337 -0.2533 0.66995
338 -0.2343 0.35459
339 -0.2306 0.29695
340 -0.2267 0.23963
341 -0.1780 -0.03467
342 -0.1726 -0.03142
343 -0.1670 -0.02671
344 -0.1585 -0.01897
345 -0.1572 -0.01785
346 -0.1532 -0.01456
347 -0.1273 -0.00255
348 -0.1246 -0.00203
349 0.0020 -0.00000
350 0.0261 -0.00000
351 0.0351 -0.00000
352 0.0617 -0.00000
353 0.0645 -0.00000
354 0.0922 -0.00000
355 0.0965 -0.00000
356 0.1067 -0.00000
357 0.3007 -0.00000
358 0.4128 -0.00000
359 0.4344 -0.00000
360 0.4365 -0.00000
361 0.5298 -0.00000
362 0.5605 -0.00000
363 0.6151 -0.00000
364 0.6182 -0.00000
365 0.6629 -0.00000
366 1.0285 -0.00000
367 1.2665 0.00000
368 1.3755 0.00000
369 1.3806 0.00000
370 1.4796 0.00000
371 1.5558 0.00000
372 1.6531 0.00000
373 1.6842 0.00000
374 1.7439 0.00000
375 1.7463 0.00000
376 1.8665 0.00000
377 1.8909 0.00000
378 2.0677 0.00000
379 2.0817 0.00000
380 2.2496 0.00000
381 2.2642 0.00000
382 2.6968 0.00000
383 2.7206 0.00000
384 2.7572 0.00000
385 2.7901 0.00000
386 2.9543 0.00000
387 3.0295 0.00000
388 3.2836 0.00000
389 3.2885 0.00000
390 3.3034 0.00000
391 3.3367 0.00000
392 3.6791 0.00000
393 3.7363 0.00000
394 3.8813 0.00000
395 3.9326 0.00000
396 3.9941 0.00000
397 4.0590 0.00000
398 4.0716 0.00000
399 4.1805 0.00000
400 4.2213 0.00000
401 4.3251 0.00000
402 4.7026 0.00000
403 4.9948 0.00000
404 5.0227 0.00000
405 5.0355 0.00000
406 5.2175 0.00000
407 5.2370 0.00000
408 5.3601 0.00000
409 5.3984 0.00000
410 5.4205 0.00000
411 5.4569 0.00000
412 5.4883 0.00000
413 5.5497 0.00000
414 5.7110 0.00000
415 5.7263 0.00000
416 5.7749 0.00000
417 5.8895 0.00000
418 5.9126 0.00000
419 5.9349 0.00000
420 5.9449 0.00000
421 5.9559 0.00000
422 5.9652 0.00000
423 5.9735 0.00000
424 6.0130 0.00000
425 6.0469 0.00000
426 6.0646 0.00000
427 6.1528 0.00000
428 6.2493 0.00000
429 6.3901 0.00000
430 6.4469 0.00000
431 6.4976 0.00000
432 6.5499 0.00000
433 6.6410 0.00000
434 6.6864 0.00000
435 6.7192 0.00000
436 6.7344 0.00000
437 6.7563 0.00000
438 6.7862 0.00000
439 6.8117 0.00000
440 6.8538 0.00000
441 6.9084 0.00000
442 6.9206 0.00000
443 6.9658 0.00000
444 7.0070 0.00000
445 7.0452 0.00000
446 7.1603 0.00000
447 7.1755 0.00000
448 7.3095 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.5303 1.00000
2 -20.5484 1.00000
3 -20.3267 1.00000
4 -18.2466 1.00000
5 -11.7025 1.00000
6 -9.5970 1.00000
7 -8.9181 1.00000
8 -8.4650 1.00000
9 -8.3946 1.00000
10 -8.3032 1.00000
11 -8.2928 1.00000
12 -8.2239 1.00000
13 -7.6030 1.00000
14 -7.4161 1.00000
15 -7.4140 1.00000
16 -7.2885 1.00000
17 -7.2622 1.00000
18 -7.1014 1.00000
19 -7.0854 1.00000
20 -7.0773 1.00000
21 -7.0725 1.00000
22 -7.0368 1.00000
23 -6.8995 1.00000
24 -6.8973 1.00000
25 -6.8433 1.00000
26 -6.7420 1.00000
27 -6.7406 1.00000
28 -6.7044 1.00000
29 -6.6754 1.00000
30 -6.6739 1.00000
31 -6.5752 1.00000
32 -6.5694 1.00000
33 -6.5376 1.00000
34 -6.4597 1.00000
35 -6.4576 1.00000
36 -6.4500 1.00000
37 -6.3549 1.00000
38 -6.3412 1.00000
39 -6.3405 1.00000
40 -6.3360 1.00000
41 -6.3138 1.00000
42 -6.3112 1.00000
43 -6.2056 1.00000
44 -6.1998 1.00000
45 -6.1871 1.00000
46 -6.1492 1.00000
47 -6.1041 1.00000
48 -6.0962 1.00000
49 -6.0320 1.00000
50 -6.0285 1.00000
51 -6.0068 1.00000
52 -6.0017 1.00000
53 -5.9841 1.00000
54 -5.9778 1.00000
55 -5.9628 1.00000
56 -5.9533 1.00000
57 -5.9429 1.00000
58 -5.9388 1.00000
59 -5.9339 1.00000
60 -5.9283 1.00000
61 -5.9222 1.00000
62 -5.9175 1.00000
63 -5.8507 1.00000
64 -5.8420 1.00000
65 -5.7713 1.00000
66 -5.7681 1.00000
67 -5.7093 1.00000
68 -5.6830 1.00000
69 -5.6797 1.00000
70 -5.6013 1.00000
71 -5.5979 1.00000
72 -5.5846 1.00000
73 -5.5800 1.00000
74 -5.5449 1.00000
75 -5.5121 1.00000
76 -5.5084 1.00000
77 -5.4041 1.00000
78 -5.3884 1.00000
79 -5.3069 1.00000
80 -5.2731 1.00000
81 -5.2294 1.00000
82 -5.2106 1.00000
83 -5.2038 1.00000
84 -5.1635 1.00000
85 -5.1574 1.00000
86 -5.1023 1.00000
87 -5.0619 1.00000
88 -5.0520 1.00000
89 -5.0353 1.00000
90 -5.0187 1.00000
91 -4.9911 1.00000
92 -4.9880 1.00000
93 -4.9681 1.00000
94 -4.9571 1.00000
95 -4.9121 1.00000
96 -4.8696 1.00000
97 -4.8639 1.00000
98 -4.8103 1.00000
99 -4.8024 1.00000
100 -4.7632 1.00000
101 -4.7613 1.00000
102 -4.7386 1.00000
103 -4.7276 1.00000
104 -4.7241 1.00000
105 -4.6881 1.00000
106 -4.6868 1.00000
107 -4.6130 1.00000
108 -4.6082 1.00000
109 -4.5768 1.00000
110 -4.5721 1.00000
111 -4.5457 1.00000
112 -4.5341 1.00000
113 -4.4937 1.00000
114 -4.4901 1.00000
115 -4.4568 1.00000
116 -4.3576 1.00000
117 -4.3521 1.00000
118 -4.3488 1.00000
119 -4.3135 1.00000
120 -4.3086 1.00000
121 -4.2499 1.00000
122 -4.2365 1.00000
123 -4.1691 1.00000
124 -4.1567 1.00000
125 -4.1531 1.00000
126 -4.1470 1.00000
127 -4.1251 1.00000
128 -4.1160 1.00000
129 -4.0619 1.00000
130 -4.0603 1.00000
131 -4.0417 1.00000
132 -4.0402 1.00000
133 -4.0302 1.00000
134 -4.0026 1.00000
135 -3.9796 1.00000
136 -3.9706 1.00000
137 -3.9525 1.00000
138 -3.9427 1.00000
139 -3.9218 1.00000
140 -3.9166 1.00000
141 -3.8856 1.00000
142 -3.8746 1.00000
143 -3.8529 1.00000
144 -3.7938 1.00000
145 -3.7605 1.00000
146 -3.7476 1.00000
147 -3.7421 1.00000
148 -3.7384 1.00000
149 -3.7248 1.00000
150 -3.7149 1.00000
151 -3.7031 1.00000
152 -3.6791 1.00000
153 -3.6534 1.00000
154 -3.6430 1.00000
155 -3.6160 1.00000
156 -3.6111 1.00000
157 -3.5992 1.00000
158 -3.5833 1.00000
159 -3.5577 1.00000
160 -3.5359 1.00000
161 -3.5311 1.00000
162 -3.5297 1.00000
163 -3.5180 1.00000
164 -3.5101 1.00000
165 -3.4895 1.00000
166 -3.4766 1.00000
167 -3.4688 1.00000
168 -3.4648 1.00000
169 -3.4304 1.00000
170 -3.4095 1.00000
171 -3.4062 1.00000
172 -3.3839 1.00000
173 -3.3764 1.00000
174 -3.3657 1.00000
175 -3.3590 1.00000
176 -3.3483 1.00000
177 -3.3403 1.00000
178 -3.3280 1.00000
179 -3.3230 1.00000
180 -3.3037 1.00000
181 -3.2720 1.00000
182 -3.2490 1.00000
183 -3.2412 1.00000
184 -3.2260 1.00000
185 -3.2153 1.00000
186 -3.2107 1.00000
187 -3.1958 1.00000
188 -3.1855 1.00000
189 -3.1788 1.00000
190 -3.1723 1.00000
191 -3.1681 1.00000
192 -3.1644 1.00000
193 -3.1479 1.00000
194 -3.1401 1.00000
195 -3.1269 1.00000
196 -3.1198 1.00000
197 -3.0750 1.00000
198 -3.0662 1.00000
199 -2.9725 1.00000
200 -2.9591 1.00000
201 -2.9469 1.00000
202 -2.8984 1.00000
203 -2.8797 1.00000
204 -2.8739 1.00000
205 -2.8587 1.00000
206 -2.8519 1.00000
207 -2.8090 1.00000
208 -2.7714 1.00000
209 -2.7528 1.00000
210 -2.7484 1.00000
211 -2.7409 1.00000
212 -2.7049 1.00000
213 -2.6514 1.00000
214 -2.5955 1.00000
215 -2.5815 1.00000
216 -2.5768 1.00000
217 -2.5709 1.00000
218 -2.5618 1.00000
219 -2.5188 1.00000
220 -2.4301 1.00000
221 -2.4183 1.00000
222 -2.4145 1.00000
223 -2.4093 1.00000
224 -2.4049 1.00000
225 -2.4024 1.00000
226 -2.3958 1.00000
227 -2.3936 1.00000
228 -2.3758 1.00000
229 -2.3700 1.00000
230 -2.3514 1.00000
231 -2.3329 1.00000
232 -2.3185 1.00000
233 -2.3115 1.00000
234 -2.2968 1.00000
235 -2.2911 1.00000
236 -2.2369 1.00000
237 -2.2063 1.00000
238 -2.2005 1.00000
239 -2.1926 1.00000
240 -2.1864 1.00000
241 -2.1437 1.00000
242 -2.1239 1.00000
243 -2.1032 1.00000
244 -2.0369 1.00000
245 -2.0231 1.00000
246 -2.0004 1.00000
247 -1.9791 1.00000
248 -1.9653 1.00000
249 -1.9469 1.00000
250 -1.9302 1.00000
251 -1.9167 1.00000
252 -1.8466 1.00000
253 -1.8338 1.00000
254 -1.8214 1.00000
255 -1.8041 1.00000
256 -1.7443 1.00000
257 -1.7401 1.00000
258 -1.6526 1.00000
259 -1.6408 1.00000
260 -1.6367 1.00000
261 -1.6133 1.00000
262 -1.6037 1.00000
263 -1.6002 1.00000
264 -1.5893 1.00000
265 -1.5472 1.00000
266 -1.5311 1.00000
267 -1.5133 1.00000
268 -1.4600 1.00000
269 -1.4387 1.00000
270 -1.4257 1.00000
271 -1.4212 1.00000
272 -1.4096 1.00000
273 -1.4053 1.00000
274 -1.3735 1.00000
275 -1.3598 1.00000
276 -1.3458 1.00000
277 -1.3427 1.00000
278 -1.3400 1.00000
279 -1.3329 1.00000
280 -1.3190 1.00000
281 -1.3041 1.00000
282 -1.2938 1.00000
283 -1.2786 1.00000
284 -1.2653 1.00000
285 -1.2390 1.00000
286 -1.2200 1.00000
287 -1.2105 1.00000
288 -1.1904 1.00000
289 -1.1744 1.00000
290 -1.1400 1.00000
291 -1.1341 1.00000
292 -1.0905 1.00000
293 -1.0757 1.00000
294 -1.0747 1.00000
295 -1.0624 1.00000
296 -1.0589 1.00000
297 -1.0320 1.00000
298 -0.9120 1.00000
299 -0.9074 1.00000
300 -0.8731 1.00000
301 -0.8607 1.00000
302 -0.8531 1.00000
303 -0.8464 1.00000
304 -0.8013 1.00000
305 -0.7975 1.00000
306 -0.7877 1.00000
307 -0.7440 1.00000
308 -0.7335 1.00000
309 -0.7186 1.00000
310 -0.6825 1.00000
311 -0.6730 1.00000
312 -0.6688 1.00000
313 -0.6481 1.00000
314 -0.6189 1.00000
315 -0.6058 1.00000
316 -0.6026 1.00000
317 -0.5635 1.00000
318 -0.5511 1.00000
319 -0.5486 1.00000
320 -0.5355 1.00000
321 -0.4920 1.00000
322 -0.4837 1.00000
323 -0.4563 1.00000
324 -0.4488 1.00000
325 -0.4295 1.00000
326 -0.4261 1.00000
327 -0.4214 1.00000
328 -0.4090 1.00001
329 -0.4039 1.00003
330 -0.3770 1.00050
331 -0.3680 1.00117
332 -0.3641 1.00164
333 -0.3599 1.00232
334 -0.3566 1.00303
335 -0.3460 1.00657
336 -0.3285 1.01813
337 -0.2559 0.71045
338 -0.2373 0.40320
339 -0.2315 0.31031
340 -0.2255 0.22231
341 -0.1790 -0.03502
342 -0.1734 -0.03201
343 -0.1671 -0.02678
344 -0.1615 -0.02168
345 -0.1592 -0.01956
346 -0.1526 -0.01407
347 -0.1272 -0.00252
348 -0.1244 -0.00201
349 -0.0040 -0.00000
350 0.0265 -0.00000
351 0.0360 -0.00000
352 0.0644 -0.00000
353 0.0675 -0.00000
354 0.0934 -0.00000
355 0.0976 -0.00000
356 0.1073 -0.00000
357 0.3038 -0.00000
358 0.4140 -0.00000
359 0.4340 -0.00000
360 0.4375 -0.00000
361 0.5343 -0.00000
362 0.5577 -0.00000
363 0.6163 -0.00000
364 0.6255 -0.00000
365 0.6782 -0.00000
366 1.0426 -0.00000
367 1.2513 0.00000
368 1.3781 0.00000
369 1.3790 0.00000
370 1.4725 0.00000
371 1.5382 0.00000
372 1.6394 0.00000
373 1.6987 0.00000
374 1.7433 0.00000
375 1.7460 0.00000
376 1.8452 0.00000
377 1.9228 0.00000
378 2.0678 0.00000
379 2.0781 0.00000
380 2.2493 0.00000
381 2.2615 0.00000
382 2.6905 0.00000
383 2.7325 0.00000
384 2.7591 0.00000
385 2.7831 0.00000
386 2.9565 0.00000
387 3.0244 0.00000
388 3.2740 0.00000
389 3.2907 0.00000
390 3.2931 0.00000
391 3.3501 0.00000
392 3.6716 0.00000
393 3.7557 0.00000
394 3.8557 0.00000
395 3.9203 0.00000
396 4.0149 0.00000
397 4.0467 0.00000
398 4.0829 0.00000
399 4.1972 0.00000
400 4.2326 0.00000
401 4.3273 0.00000
402 4.6935 0.00000
403 4.9963 0.00000
404 5.0281 0.00000
405 5.0335 0.00000
406 5.2327 0.00000
407 5.2422 0.00000
408 5.3921 0.00000
409 5.4265 0.00000
410 5.4354 0.00000
411 5.4416 0.00000
412 5.4808 0.00000
413 5.5336 0.00000
414 5.7101 0.00000
415 5.7191 0.00000
416 5.7724 0.00000
417 5.8264 0.00000
418 5.9029 0.00000
419 5.9118 0.00000
420 5.9491 0.00000
421 5.9592 0.00000
422 5.9642 0.00000
423 5.9690 0.00000
424 6.0037 0.00000
425 6.0358 0.00000
426 6.0597 0.00000
427 6.1049 0.00000
428 6.3096 0.00000
429 6.3893 0.00000
430 6.4608 0.00000
431 6.5106 0.00000
432 6.5731 0.00000
433 6.6284 0.00000
434 6.6962 0.00000
435 6.7198 0.00000
436 6.7492 0.00000
437 6.7590 0.00000
438 6.7958 0.00000
439 6.8227 0.00000
440 6.8380 0.00000
441 6.9103 0.00000
442 6.9567 0.00000
443 6.9957 0.00000
444 7.0334 0.00000
445 7.0815 0.00000
446 7.1368 0.00000
447 7.2124 0.00000
448 7.2876 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -22.5303 1.00000
2 -20.5483 1.00000
3 -20.3267 1.00000
4 -18.2466 1.00000
5 -11.7025 1.00000
6 -9.5972 1.00000
7 -8.9191 1.00000
8 -8.4657 1.00000
9 -8.3901 1.00000
10 -8.3029 1.00000
11 -8.2964 1.00000
12 -8.2229 1.00000
13 -7.6035 1.00000
14 -7.4152 1.00000
15 -7.4124 1.00000
16 -7.2926 1.00000
17 -7.2569 1.00000
18 -7.1012 1.00000
19 -7.0848 1.00000
20 -7.0818 1.00000
21 -7.0726 1.00000
22 -7.0434 1.00000
23 -6.8985 1.00000
24 -6.8959 1.00000
25 -6.8433 1.00000
26 -6.7422 1.00000
27 -6.7409 1.00000
28 -6.7025 1.00000
29 -6.6735 1.00000
30 -6.6722 1.00000
31 -6.5750 1.00000
32 -6.5714 1.00000
33 -6.5383 1.00000
34 -6.4605 1.00000
35 -6.4583 1.00000
36 -6.4518 1.00000
37 -6.3511 1.00000
38 -6.3467 1.00000
39 -6.3397 1.00000
40 -6.3358 1.00000
41 -6.3143 1.00000
42 -6.3113 1.00000
43 -6.2058 1.00000
44 -6.2025 1.00000
45 -6.1869 1.00000
46 -6.1476 1.00000
47 -6.1079 1.00000
48 -6.0919 1.00000
49 -6.0259 1.00000
50 -6.0249 1.00000
51 -6.0069 1.00000
52 -5.9981 1.00000
53 -5.9844 1.00000
54 -5.9792 1.00000
55 -5.9592 1.00000
56 -5.9543 1.00000
57 -5.9420 1.00000
58 -5.9364 1.00000
59 -5.9351 1.00000
60 -5.9246 1.00000
61 -5.9225 1.00000
62 -5.9190 1.00000
63 -5.8485 1.00000
64 -5.8445 1.00000
65 -5.7710 1.00000
66 -5.7682 1.00000
67 -5.7121 1.00000
68 -5.6865 1.00000
69 -5.6725 1.00000
70 -5.6024 1.00000
71 -5.5925 1.00000
72 -5.5867 1.00000
73 -5.5800 1.00000
74 -5.5475 1.00000
75 -5.5145 1.00000
76 -5.5110 1.00000
77 -5.4024 1.00000
78 -5.3874 1.00000
79 -5.3110 1.00000
80 -5.2752 1.00000
81 -5.2325 1.00000
82 -5.2128 1.00000
83 -5.1940 1.00000
84 -5.1588 1.00000
85 -5.1568 1.00000
86 -5.1070 1.00000
87 -5.0618 1.00000
88 -5.0483 1.00000
89 -5.0398 1.00000
90 -5.0172 1.00000
91 -4.9961 1.00000
92 -4.9858 1.00000
93 -4.9650 1.00000
94 -4.9516 1.00000
95 -4.9287 1.00000
96 -4.8710 1.00000
97 -4.8617 1.00000
98 -4.8102 1.00000
99 -4.7967 1.00000
100 -4.7656 1.00000
101 -4.7574 1.00000
102 -4.7370 1.00000
103 -4.7294 1.00000
104 -4.7207 1.00000
105 -4.6965 1.00000
106 -4.6906 1.00000
107 -4.6136 1.00000
108 -4.6059 1.00000
109 -4.5804 1.00000
110 -4.5737 1.00000
111 -4.5460 1.00000
112 -4.5300 1.00000
113 -4.4929 1.00000
114 -4.4903 1.00000
115 -4.4553 1.00000
116 -4.3600 1.00000
117 -4.3571 1.00000
118 -4.3511 1.00000
119 -4.3133 1.00000
120 -4.3070 1.00000
121 -4.2445 1.00000
122 -4.2358 1.00000
123 -4.1718 1.00000
124 -4.1592 1.00000
125 -4.1501 1.00000
126 -4.1384 1.00000
127 -4.1175 1.00000
128 -4.1103 1.00000
129 -4.0700 1.00000
130 -4.0470 1.00000
131 -4.0413 1.00000
132 -4.0306 1.00000
133 -4.0268 1.00000
134 -4.0019 1.00000
135 -3.9776 1.00000
136 -3.9724 1.00000
137 -3.9629 1.00000
138 -3.9508 1.00000
139 -3.9294 1.00000
140 -3.9268 1.00000
141 -3.8963 1.00000
142 -3.8675 1.00000
143 -3.8538 1.00000
144 -3.7784 1.00000
145 -3.7518 1.00000
146 -3.7471 1.00000
147 -3.7364 1.00000
148 -3.7319 1.00000
149 -3.7232 1.00000
150 -3.7166 1.00000
151 -3.6966 1.00000
152 -3.6574 1.00000
153 -3.6530 1.00000
154 -3.6366 1.00000
155 -3.6230 1.00000
156 -3.6196 1.00000
157 -3.5876 1.00000
158 -3.5789 1.00000
159 -3.5701 1.00000
160 -3.5462 1.00000
161 -3.5397 1.00000
162 -3.5341 1.00000
163 -3.5285 1.00000
164 -3.5133 1.00000
165 -3.5014 1.00000
166 -3.4878 1.00000
167 -3.4813 1.00000
168 -3.4696 1.00000
169 -3.4293 1.00000
170 -3.4150 1.00000
171 -3.4013 1.00000
172 -3.3929 1.00000
173 -3.3883 1.00000
174 -3.3794 1.00000
175 -3.3667 1.00000
176 -3.3587 1.00000
177 -3.3475 1.00000
178 -3.3347 1.00000
179 -3.3258 1.00000
180 -3.3174 1.00000
181 -3.2663 1.00000
182 -3.2540 1.00000
183 -3.2475 1.00000
184 -3.2259 1.00000
185 -3.2178 1.00000
186 -3.2098 1.00000
187 -3.1974 1.00000
188 -3.1742 1.00000
189 -3.1720 1.00000
190 -3.1621 1.00000
191 -3.1531 1.00000
192 -3.1463 1.00000
193 -3.1438 1.00000
194 -3.1369 1.00000
195 -3.1295 1.00000
196 -3.1105 1.00000
197 -3.0661 1.00000
198 -3.0412 1.00000
199 -2.9760 1.00000
200 -2.9672 1.00000
201 -2.9599 1.00000
202 -2.8805 1.00000
203 -2.8788 1.00000
204 -2.8717 1.00000
205 -2.8601 1.00000
206 -2.8527 1.00000
207 -2.7991 1.00000
208 -2.7642 1.00000
209 -2.7563 1.00000
210 -2.7478 1.00000
211 -2.7421 1.00000
212 -2.7078 1.00000
213 -2.6633 1.00000
214 -2.5944 1.00000
215 -2.5860 1.00000
216 -2.5744 1.00000
217 -2.5710 1.00000
218 -2.5473 1.00000
219 -2.5252 1.00000
220 -2.4360 1.00000
221 -2.4178 1.00000
222 -2.4155 1.00000
223 -2.4134 1.00000
224 -2.4056 1.00000
225 -2.4035 1.00000
226 -2.3947 1.00000
227 -2.3867 1.00000
228 -2.3831 1.00000
229 -2.3739 1.00000
230 -2.3581 1.00000
231 -2.3366 1.00000
232 -2.3215 1.00000
233 -2.3003 1.00000
234 -2.2949 1.00000
235 -2.2745 1.00000
236 -2.2435 1.00000
237 -2.2102 1.00000
238 -2.2018 1.00000
239 -2.1867 1.00000
240 -2.1787 1.00000
241 -2.1419 1.00000
242 -2.1220 1.00000
243 -2.1024 1.00000
244 -2.0339 1.00000
245 -2.0239 1.00000
246 -1.9968 1.00000
247 -1.9889 1.00000
248 -1.9523 1.00000
249 -1.9429 1.00000
250 -1.9388 1.00000
251 -1.9191 1.00000
252 -1.8449 1.00000
253 -1.8400 1.00000
254 -1.8166 1.00000
255 -1.8038 1.00000
256 -1.7416 1.00000
257 -1.7395 1.00000
258 -1.6572 1.00000
259 -1.6452 1.00000
260 -1.6396 1.00000
261 -1.6139 1.00000
262 -1.6073 1.00000
263 -1.5941 1.00000
264 -1.5891 1.00000
265 -1.5477 1.00000
266 -1.5299 1.00000
267 -1.4972 1.00000
268 -1.4576 1.00000
269 -1.4434 1.00000
270 -1.4343 1.00000
271 -1.4243 1.00000
272 -1.4204 1.00000
273 -1.4133 1.00000
274 -1.3701 1.00000
275 -1.3643 1.00000
276 -1.3509 1.00000
277 -1.3422 1.00000
278 -1.3384 1.00000
279 -1.3264 1.00000
280 -1.3160 1.00000
281 -1.3008 1.00000
282 -1.2915 1.00000
283 -1.2785 1.00000
284 -1.2589 1.00000
285 -1.2425 1.00000
286 -1.2253 1.00000
287 -1.2108 1.00000
288 -1.1906 1.00000
289 -1.1663 1.00000
290 -1.1371 1.00000
291 -1.1336 1.00000
292 -1.0857 1.00000
293 -1.0771 1.00000
294 -1.0728 1.00000
295 -1.0626 1.00000
296 -1.0568 1.00000
297 -1.0407 1.00000
298 -0.9099 1.00000
299 -0.9069 1.00000
300 -0.8805 1.00000
301 -0.8631 1.00000
302 -0.8517 1.00000
303 -0.8486 1.00000
304 -0.8078 1.00000
305 -0.8015 1.00000
306 -0.7867 1.00000
307 -0.7461 1.00000
308 -0.7349 1.00000
309 -0.7132 1.00000
310 -0.6847 1.00000
311 -0.6717 1.00000
312 -0.6694 1.00000
313 -0.6495 1.00000
314 -0.6195 1.00000
315 -0.6062 1.00000
316 -0.6024 1.00000
317 -0.5569 1.00000
318 -0.5535 1.00000
319 -0.5476 1.00000
320 -0.5409 1.00000
321 -0.4932 1.00000
322 -0.4838 1.00000
323 -0.4540 1.00000
324 -0.4497 1.00000
325 -0.4325 1.00000
326 -0.4285 1.00000
327 -0.4230 1.00000
328 -0.4131 1.00001
329 -0.4054 1.00002
330 -0.3761 1.00055
331 -0.3696 1.00100
332 -0.3611 1.00210
333 -0.3583 1.00265
334 -0.3459 1.00661
335 -0.3394 1.01004
336 -0.3253 1.02100
337 -0.2463 0.55473
338 -0.2309 0.30081
339 -0.2277 0.25299
340 -0.2207 0.16090
341 -0.1734 -0.03205
342 -0.1684 -0.02799
343 -0.1608 -0.02105
344 -0.1583 -0.01874
345 -0.1554 -0.01631
346 -0.1533 -0.01467
347 -0.1267 -0.00242
348 -0.1245 -0.00202
349 0.0049 -0.00000
350 0.0265 -0.00000
351 0.0356 -0.00000
352 0.0557 -0.00000
353 0.0563 -0.00000
354 0.0888 -0.00000
355 0.0911 -0.00000
356 0.1070 -0.00000
357 0.3005 -0.00000
358 0.4182 -0.00000
359 0.4350 -0.00000
360 0.4357 -0.00000
361 0.5198 -0.00000
362 0.5605 -0.00000
363 0.6122 -0.00000
364 0.6250 -0.00000
365 0.6786 -0.00000
366 1.0440 -0.00000
367 1.2592 0.00000
368 1.3725 0.00000
369 1.3857 0.00000
370 1.4601 0.00000
371 1.5470 0.00000
372 1.6515 0.00000
373 1.6832 0.00000
374 1.7422 0.00000
375 1.7454 0.00000
376 1.8553 0.00000
377 1.9283 0.00000
378 2.0659 0.00000
379 2.0712 0.00000
380 2.2482 0.00000
381 2.2579 0.00000
382 2.6938 0.00000
383 2.7389 0.00000
384 2.7600 0.00000
385 2.7765 0.00000
386 2.9402 0.00000
387 3.0227 0.00000
388 3.2844 0.00000
389 3.2934 0.00000
390 3.3072 0.00000
391 3.3441 0.00000
392 3.6403 0.00000
393 3.7734 0.00000
394 3.8573 0.00000
395 3.9306 0.00000
396 3.9936 0.00000
397 4.0642 0.00000
398 4.0731 0.00000
399 4.1248 0.00000
400 4.2423 0.00000
401 4.3297 0.00000
402 4.7273 0.00000
403 4.9908 0.00000
404 5.0248 0.00000
405 5.0306 0.00000
406 5.2201 0.00000
407 5.2407 0.00000
408 5.3884 0.00000
409 5.4189 0.00000
410 5.4274 0.00000
411 5.4576 0.00000
412 5.4810 0.00000
413 5.5916 0.00000
414 5.7108 0.00000
415 5.7234 0.00000
416 5.7706 0.00000
417 5.8244 0.00000
418 5.9016 0.00000
419 5.9393 0.00000
420 5.9461 0.00000
421 5.9551 0.00000
422 5.9591 0.00000
423 5.9727 0.00000
424 5.9954 0.00000
425 6.0348 0.00000
426 6.0623 0.00000
427 6.0819 0.00000
428 6.2718 0.00000
429 6.4085 0.00000
430 6.4804 0.00000
431 6.5104 0.00000
432 6.5869 0.00000
433 6.6489 0.00000
434 6.6860 0.00000
435 6.7183 0.00000
436 6.7395 0.00000
437 6.7688 0.00000
438 6.7842 0.00000
439 6.8121 0.00000
440 6.8461 0.00000
441 6.8886 0.00000
442 6.9151 0.00000
443 6.9331 0.00000
444 7.0130 0.00000
445 7.0584 0.00000
446 7.1288 0.00000
447 7.2436 0.00000
448 7.3826 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.5303 1.00000
2 -20.5484 1.00000
3 -20.3267 1.00000
4 -18.2467 1.00000
5 -11.7025 1.00000
6 -9.1391 1.00000
7 -9.1331 1.00000
8 -9.1262 1.00000
9 -8.4521 1.00000
10 -8.3822 1.00000
11 -7.8003 1.00000
12 -7.7922 1.00000
13 -7.7844 1.00000
14 -7.4333 1.00000
15 -7.4315 1.00000
16 -7.4297 1.00000
17 -7.2202 1.00000
18 -6.9692 1.00000
19 -6.9624 1.00000
20 -6.9586 1.00000
21 -6.9529 1.00000
22 -6.9508 1.00000
23 -6.9492 1.00000
24 -6.6894 1.00000
25 -6.6726 1.00000
26 -6.6682 1.00000
27 -6.6610 1.00000
28 -6.6594 1.00000
29 -6.6515 1.00000
30 -6.6012 1.00000
31 -6.5981 1.00000
32 -6.5949 1.00000
33 -6.5922 1.00000
34 -6.5898 1.00000
35 -6.5885 1.00000
36 -6.4605 1.00000
37 -6.4557 1.00000
38 -6.4489 1.00000
39 -6.4460 1.00000
40 -6.4432 1.00000
41 -6.4384 1.00000
42 -6.3976 1.00000
43 -6.3943 1.00000
44 -6.3887 1.00000
45 -6.3352 1.00000
46 -6.1528 1.00000
47 -6.1520 1.00000
48 -6.1485 1.00000
49 -6.1472 1.00000
50 -6.1452 1.00000
51 -6.1440 1.00000
52 -6.0302 1.00000
53 -6.0229 1.00000
54 -6.0194 1.00000
55 -5.9720 1.00000
56 -5.9579 1.00000
57 -5.9553 1.00000
58 -5.9536 1.00000
59 -5.9489 1.00000
60 -5.9468 1.00000
61 -5.6904 1.00000
62 -5.6716 1.00000
63 -5.6666 1.00000
64 -5.6622 1.00000
65 -5.6533 1.00000
66 -5.6504 1.00000
67 -5.6477 1.00000
68 -5.6447 1.00000
69 -5.6341 1.00000
70 -5.6264 1.00000
71 -5.6097 1.00000
72 -5.6064 1.00000
73 -5.5520 1.00000
74 -5.5219 1.00000
75 -5.5162 1.00000
76 -5.5089 1.00000
77 -5.5027 1.00000
78 -5.5014 1.00000
79 -5.4973 1.00000
80 -5.3962 1.00000
81 -5.3799 1.00000
82 -5.3774 1.00000
83 -5.2234 1.00000
84 -5.1658 1.00000
85 -5.1627 1.00000
86 -5.1382 1.00000
87 -5.0429 1.00000
88 -5.0360 1.00000
89 -5.0333 1.00000
90 -5.0283 1.00000
91 -5.0277 1.00000
92 -5.0171 1.00000
93 -5.0080 1.00000
94 -5.0045 1.00000
95 -4.9993 1.00000
96 -4.9937 1.00000
97 -4.9384 1.00000
98 -4.8872 1.00000
99 -4.8844 1.00000
100 -4.8810 1.00000
101 -4.7766 1.00000
102 -4.6986 1.00000
103 -4.6965 1.00000
104 -4.6833 1.00000
105 -4.6787 1.00000
106 -4.6767 1.00000
107 -4.6710 1.00000
108 -4.6528 1.00000
109 -4.5402 1.00000
110 -4.5373 1.00000
111 -4.5342 1.00000
112 -4.4237 1.00000
113 -4.4201 1.00000
114 -4.4086 1.00000
115 -4.3229 1.00000
116 -4.3195 1.00000
117 -4.3144 1.00000
118 -4.3106 1.00000
119 -4.3053 1.00000
120 -4.3018 1.00000
121 -4.2942 1.00000
122 -4.2932 1.00000
123 -4.2895 1.00000
124 -4.2855 1.00000
125 -4.2823 1.00000
126 -4.2657 1.00000
127 -4.0563 1.00000
128 -4.0189 1.00000
129 -4.0132 1.00000
130 -4.0006 1.00000
131 -3.9974 1.00000
132 -3.9803 1.00000
133 -3.9771 1.00000
134 -3.9734 1.00000
135 -3.9597 1.00000
136 -3.9238 1.00000
137 -3.9177 1.00000
138 -3.8565 1.00000
139 -3.8493 1.00000
140 -3.8451 1.00000
141 -3.8360 1.00000
142 -3.8302 1.00000
143 -3.8191 1.00000
144 -3.8038 1.00000
145 -3.7545 1.00000
146 -3.7454 1.00000
147 -3.7343 1.00000
148 -3.7297 1.00000
149 -3.7273 1.00000
150 -3.7237 1.00000
151 -3.7140 1.00000
152 -3.6963 1.00000
153 -3.6855 1.00000
154 -3.6734 1.00000
155 -3.6650 1.00000
156 -3.6568 1.00000
157 -3.6515 1.00000
158 -3.6342 1.00000
159 -3.6149 1.00000
160 -3.5865 1.00000
161 -3.5801 1.00000
162 -3.5759 1.00000
163 -3.5330 1.00000
164 -3.5258 1.00000
165 -3.5190 1.00000
166 -3.4760 1.00000
167 -3.4536 1.00000
168 -3.4489 1.00000
169 -3.4460 1.00000
170 -3.4386 1.00000
171 -3.4355 1.00000
172 -3.4306 1.00000
173 -3.4263 1.00000
174 -3.4233 1.00000
175 -3.4137 1.00000
176 -3.3944 1.00000
177 -3.3876 1.00000
178 -3.3820 1.00000
179 -3.3589 1.00000
180 -3.3507 1.00000
181 -3.3408 1.00000
182 -3.3321 1.00000
183 -3.3038 1.00000
184 -3.2952 1.00000
185 -3.2858 1.00000
186 -3.2666 1.00000
187 -3.2602 1.00000
188 -3.2277 1.00000
189 -3.1984 1.00000
190 -3.1708 1.00000
191 -3.1293 1.00000
192 -3.1225 1.00000
193 -3.1178 1.00000
194 -3.1099 1.00000
195 -3.0957 1.00000
196 -3.0150 1.00000
197 -3.0058 1.00000
198 -3.0023 1.00000
199 -2.9887 1.00000
200 -2.9781 1.00000
201 -2.9492 1.00000
202 -2.9281 1.00000
203 -2.9252 1.00000
204 -2.8472 1.00000
205 -2.8366 1.00000
206 -2.8211 1.00000
207 -2.8139 1.00000
208 -2.7284 1.00000
209 -2.7107 1.00000
210 -2.6963 1.00000
211 -2.6871 1.00000
212 -2.4695 1.00000
213 -2.4504 1.00000
214 -2.4340 1.00000
215 -2.3927 1.00000
216 -2.3650 1.00000
217 -2.3640 1.00000
218 -2.3568 1.00000
219 -2.3543 1.00000
220 -2.3522 1.00000
221 -2.3424 1.00000
222 -2.3211 1.00000
223 -2.3148 1.00000
224 -2.3055 1.00000
225 -2.2708 1.00000
226 -2.2626 1.00000
227 -2.2577 1.00000
228 -2.2293 1.00000
229 -2.2201 1.00000
230 -2.2089 1.00000
231 -2.2018 1.00000
232 -2.2004 1.00000
233 -2.1970 1.00000
234 -2.1808 1.00000
235 -2.1750 1.00000
236 -2.1644 1.00000
237 -2.1586 1.00000
238 -2.0920 1.00000
239 -2.0870 1.00000
240 -2.0794 1.00000
241 -2.0761 1.00000
242 -2.0679 1.00000
243 -2.0637 1.00000
244 -2.0494 1.00000
245 -2.0181 1.00000
246 -1.9705 1.00000
247 -1.9463 1.00000
248 -1.9432 1.00000
249 -1.9345 1.00000
250 -1.9292 1.00000
251 -1.9235 1.00000
252 -1.9137 1.00000
253 -1.9068 1.00000
254 -1.8942 1.00000
255 -1.8875 1.00000
256 -1.8816 1.00000
257 -1.8418 1.00000
258 -1.8404 1.00000
259 -1.8372 1.00000
260 -1.7908 1.00000
261 -1.6152 1.00000
262 -1.6017 1.00000
263 -1.5356 1.00000
264 -1.5088 1.00000
265 -1.4974 1.00000
266 -1.4856 1.00000
267 -1.4602 1.00000
268 -1.4361 1.00000
269 -1.4318 1.00000
270 -1.4297 1.00000
271 -1.4271 1.00000
272 -1.4056 1.00000
273 -1.4032 1.00000
274 -1.3275 1.00000
275 -1.3211 1.00000
276 -1.3084 1.00000
277 -1.2255 1.00000
278 -1.2227 1.00000
279 -1.2220 1.00000
280 -1.2179 1.00000
281 -1.2162 1.00000
282 -1.2127 1.00000
283 -1.1994 1.00000
284 -1.1843 1.00000
285 -1.1591 1.00000
286 -1.0916 1.00000
287 -1.0850 1.00000
288 -1.0660 1.00000
289 -1.0653 1.00000
290 -1.0603 1.00000
291 -1.0569 1.00000
292 -1.0540 1.00000
293 -1.0482 1.00000
294 -1.0446 1.00000
295 -1.0387 1.00000
296 -1.0348 1.00000
297 -1.0225 1.00000
298 -1.0188 1.00000
299 -1.0135 1.00000
300 -1.0052 1.00000
301 -0.9496 1.00000
302 -0.9440 1.00000
303 -0.9047 1.00000
304 -0.8437 1.00000
305 -0.7700 1.00000
306 -0.7632 1.00000
307 -0.7602 1.00000
308 -0.7519 1.00000
309 -0.7470 1.00000
310 -0.7364 1.00000
311 -0.6522 1.00000
312 -0.6488 1.00000
313 -0.6453 1.00000
314 -0.5762 1.00000
315 -0.5733 1.00000
316 -0.5719 1.00000
317 -0.5692 1.00000
318 -0.5648 1.00000
319 -0.5528 1.00000
320 -0.5405 1.00000
321 -0.5325 1.00000
322 -0.5273 1.00000
323 -0.4827 1.00000
324 -0.4721 1.00000
325 -0.4704 1.00000
326 -0.4670 1.00000
327 -0.4642 1.00000
328 -0.4632 1.00000
329 -0.4274 1.00000
330 -0.4225 1.00000
331 -0.4195 1.00000
332 -0.4130 1.00001
333 -0.4104 1.00001
334 -0.4095 1.00001
335 -0.4047 1.00002
336 -0.4014 1.00004
337 -0.3968 1.00006
338 -0.3924 1.00010
339 -0.3870 1.00018
340 -0.3754 1.00059
341 -0.3692 1.00104
342 -0.3500 1.00496
343 -0.3012 1.03481
344 -0.1331 -0.00401
345 -0.1290 -0.00292
346 -0.1237 -0.00190
347 -0.1203 -0.00141
348 -0.1142 -0.00082
349 -0.1088 -0.00049
350 -0.0779 -0.00002
351 -0.0729 -0.00001
352 -0.0703 -0.00001
353 0.2090 -0.00000
354 0.2107 -0.00000
355 0.2197 -0.00000
356 0.2226 -0.00000
357 0.2258 -0.00000
358 0.2296 -0.00000
359 0.4346 -0.00000
360 0.4423 -0.00000
361 0.4492 -0.00000
362 0.4531 -0.00000
363 0.4558 -0.00000
364 0.4586 -0.00000
365 0.5493 -0.00000
366 0.5717 -0.00000
367 0.6046 -0.00000
368 0.9464 -0.00000
369 0.9824 -0.00000
370 1.0332 -0.00000
371 1.1252 0.00000
372 1.4759 0.00000
373 1.4902 0.00000
374 1.4977 0.00000
375 1.5098 0.00000
376 1.5482 0.00000
377 1.5830 0.00000
378 2.4734 0.00000
379 2.5519 0.00000
380 2.5970 0.00000
381 2.6542 0.00000
382 2.6786 0.00000
383 2.7503 0.00000
384 3.0564 0.00000
385 3.0638 0.00000
386 3.0697 0.00000
387 3.4961 0.00000
388 3.5332 0.00000
389 3.5441 0.00000
390 3.6174 0.00000
391 3.7451 0.00000
392 3.7717 0.00000
393 3.7858 0.00000
394 3.8013 0.00000
395 3.8302 0.00000
396 3.9791 0.00000
397 4.0019 0.00000
398 4.0339 0.00000
399 4.2330 0.00000
400 4.4035 0.00000
401 4.4175 0.00000
402 4.4545 0.00000
403 4.6381 0.00000
404 4.6754 0.00000
405 4.7134 0.00000
406 4.7293 0.00000
407 5.0479 0.00000
408 5.3153 0.00000
409 5.3414 0.00000
410 5.3842 0.00000
411 5.4635 0.00000
412 5.5036 0.00000
413 5.5729 0.00000
414 5.7597 0.00000
415 5.7854 0.00000
416 5.7960 0.00000
417 5.8224 0.00000
418 5.8311 0.00000
419 5.8597 0.00000
420 5.9751 0.00000
421 5.9995 0.00000
422 6.0278 0.00000
423 6.1119 0.00000
424 6.2249 0.00000
425 6.2939 0.00000
426 6.3304 0.00000
427 6.4028 0.00000
428 6.4153 0.00000
429 6.4369 0.00000
430 6.4545 0.00000
431 6.4809 0.00000
432 6.5131 0.00000
433 6.5471 0.00000
434 6.6114 0.00000
435 6.6273 0.00000
436 6.6545 0.00000
437 6.7153 0.00000
438 6.7754 0.00000
439 6.9371 0.00000
440 6.9563 0.00000
441 6.9800 0.00000
442 6.9857 0.00000
443 7.1447 0.00000
444 7.2718 0.00000
445 7.4027 0.00000
446 7.4331 0.00000
447 7.4989 0.00000
448 7.5321 0.00000
Fermi energy: -0.2430353601
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.5304 1.00000
2 -20.5484 1.00000
3 -20.3268 1.00000
4 -18.2467 1.00000
5 -11.7025 1.00000
6 -9.8406 1.00000
7 -8.5259 1.00000
8 -8.4201 1.00000
9 -8.3725 1.00000
10 -8.0026 1.00000
11 -8.0010 1.00000
12 -7.9985 1.00000
13 -7.9975 1.00000
14 -7.9938 1.00000
15 -7.9919 1.00000
16 -7.3977 1.00000
17 -7.3216 1.00000
18 -7.1945 1.00000
19 -7.0709 1.00000
20 -7.0678 1.00000
21 -7.0660 1.00000
22 -6.9303 1.00000
23 -6.9274 1.00000
24 -6.9266 1.00000
25 -6.9199 1.00000
26 -6.9101 1.00000
27 -6.9077 1.00000
28 -6.9060 1.00000
29 -6.9051 1.00000
30 -6.8946 1.00000
31 -6.4669 1.00000
32 -6.4654 1.00000
33 -6.4633 1.00000
34 -6.3450 1.00000
35 -6.1839 1.00000
36 -6.1680 1.00000
37 -6.1659 1.00000
38 -6.1639 1.00000
39 -6.1616 1.00000
40 -6.1596 1.00000
41 -6.1573 1.00000
42 -6.1546 1.00000
43 -6.1533 1.00000
44 -6.1523 1.00000
45 -6.1511 1.00000
46 -6.1477 1.00000
47 -6.1464 1.00000
48 -6.1423 1.00000
49 -6.1409 1.00000
50 -6.0658 1.00000
51 -6.0600 1.00000
52 -6.0574 1.00000
53 -6.0016 1.00000
54 -5.9974 1.00000
55 -5.9958 1.00000
56 -5.9930 1.00000
57 -5.9914 1.00000
58 -5.9872 1.00000
59 -5.8345 1.00000
60 -5.8186 1.00000
61 -5.8052 1.00000
62 -5.8008 1.00000
63 -5.7988 1.00000
64 -5.7918 1.00000
65 -5.6809 1.00000
66 -5.6784 1.00000
67 -5.6735 1.00000
68 -5.6724 1.00000
69 -5.6691 1.00000
70 -5.6678 1.00000
71 -5.5579 1.00000
72 -5.3551 1.00000
73 -5.3299 1.00000
74 -5.3273 1.00000
75 -5.3243 1.00000
76 -5.3224 1.00000
77 -5.3172 1.00000
78 -5.2809 1.00000
79 -5.2352 1.00000
80 -5.2274 1.00000
81 -5.1799 1.00000
82 -5.1776 1.00000
83 -5.1728 1.00000
84 -5.1638 1.00000
85 -5.1607 1.00000
86 -5.1586 1.00000
87 -5.1348 1.00000
88 -5.1263 1.00000
89 -5.1235 1.00000
90 -5.1197 1.00000
91 -5.1189 1.00000
92 -5.1188 1.00000
93 -5.0438 1.00000
94 -4.7307 1.00000
95 -4.7236 1.00000
96 -4.7188 1.00000
97 -4.7097 1.00000
98 -4.7072 1.00000
99 -4.7034 1.00000
100 -4.6648 1.00000
101 -4.6630 1.00000
102 -4.6586 1.00000
103 -4.6560 1.00000
104 -4.6534 1.00000
105 -4.6516 1.00000
106 -4.6500 1.00000
107 -4.6473 1.00000
108 -4.6471 1.00000
109 -4.6450 1.00000
110 -4.6399 1.00000
111 -4.6118 1.00000
112 -4.5290 1.00000
113 -4.5219 1.00000
114 -4.5188 1.00000
115 -4.5177 1.00000
116 -4.5159 1.00000
117 -4.5133 1.00000
118 -4.2742 1.00000
119 -4.2500 1.00000
120 -4.2344 1.00000
121 -4.2318 1.00000
122 -4.2296 1.00000
123 -4.2202 1.00000
124 -4.2152 1.00000
125 -4.2131 1.00000
126 -4.2071 1.00000
127 -4.1471 1.00000
128 -4.1455 1.00000
129 -4.1371 1.00000
130 -4.1029 1.00000
131 -4.0860 1.00000
132 -4.0817 1.00000
133 -4.0705 1.00000
134 -4.0678 1.00000
135 -4.0623 1.00000
136 -4.0606 1.00000
137 -3.9593 1.00000
138 -3.9314 1.00000
139 -3.9273 1.00000
140 -3.9264 1.00000
141 -3.9212 1.00000
142 -3.9151 1.00000
143 -3.9092 1.00000
144 -3.9057 1.00000
145 -3.9056 1.00000
146 -3.7987 1.00000
147 -3.7926 1.00000
148 -3.7836 1.00000
149 -3.7035 1.00000
150 -3.6971 1.00000
151 -3.6923 1.00000
152 -3.6864 1.00000
153 -3.6834 1.00000
154 -3.6767 1.00000
155 -3.6045 1.00000
156 -3.6012 1.00000
157 -3.5899 1.00000
158 -3.5454 1.00000
159 -3.4611 1.00000
160 -3.4425 1.00000
161 -3.4409 1.00000
162 -3.4377 1.00000
163 -3.4344 1.00000
164 -3.4298 1.00000
165 -3.4247 1.00000
166 -3.3368 1.00000
167 -3.3346 1.00000
168 -3.3324 1.00000
169 -3.3262 1.00000
170 -3.3221 1.00000
171 -3.3163 1.00000
172 -3.3035 1.00000
173 -3.2953 1.00000
174 -3.2672 1.00000
175 -3.2596 1.00000
176 -3.2568 1.00000
177 -3.2488 1.00000
178 -3.2458 1.00000
179 -3.2416 1.00000
180 -3.2410 1.00000
181 -3.2404 1.00000
182 -3.2369 1.00000
183 -3.2313 1.00000
184 -3.2307 1.00000
185 -3.2291 1.00000
186 -3.2274 1.00000
187 -3.2244 1.00000
188 -3.2182 1.00000
189 -3.2174 1.00000
190 -3.2111 1.00000
191 -3.2093 1.00000
192 -3.2069 1.00000
193 -3.1693 1.00000
194 -3.1161 1.00000
195 -3.1053 1.00000
196 -3.1001 1.00000
197 -3.0951 1.00000
198 -3.0924 1.00000
199 -3.0744 1.00000
200 -3.0584 1.00000
201 -3.0408 1.00000
202 -3.0304 1.00000
203 -3.0267 1.00000
204 -3.0234 1.00000
205 -3.0003 1.00000
206 -2.9755 1.00000
207 -2.9589 1.00000
208 -2.9452 1.00000
209 -2.9345 1.00000
210 -2.9265 1.00000
211 -2.9159 1.00000
212 -2.9067 1.00000
213 -2.9014 1.00000
214 -2.8770 1.00000
215 -2.7239 1.00000
216 -2.5738 1.00000
217 -2.5395 1.00000
218 -2.5376 1.00000
219 -2.5289 1.00000
220 -2.5265 1.00000
221 -2.5234 1.00000
222 -2.5196 1.00000
223 -2.4786 1.00000
224 -2.4734 1.00000
225 -2.4680 1.00000
226 -2.4657 1.00000
227 -2.4652 1.00000
228 -2.4566 1.00000
229 -2.4133 1.00000
230 -2.4065 1.00000
231 -2.4003 1.00000
232 -2.3512 1.00000
233 -2.3505 1.00000
234 -2.3109 1.00000
235 -2.2814 1.00000
236 -2.2657 1.00000
237 -2.2604 1.00000
238 -2.2580 1.00000
239 -2.2544 1.00000
240 -2.2487 1.00000
241 -2.2463 1.00000
242 -2.1735 1.00000
243 -2.1706 1.00000
244 -2.1617 1.00000
245 -2.1546 1.00000
246 -2.1036 1.00000
247 -2.0478 1.00000
248 -1.8943 1.00000
249 -1.8824 1.00000
250 -1.8728 1.00000
251 -1.8704 1.00000
252 -1.8695 1.00000
253 -1.8636 1.00000
254 -1.8305 1.00000
255 -1.8111 1.00000
256 -1.8021 1.00000
257 -1.7943 1.00000
258 -1.7891 1.00000
259 -1.7858 1.00000
260 -1.7826 1.00000
261 -1.7802 1.00000
262 -1.7601 1.00000
263 -1.7558 1.00000
264 -1.7523 1.00000
265 -1.7495 1.00000
266 -1.7484 1.00000
267 -1.7416 1.00000
268 -1.5893 1.00000
269 -1.5838 1.00000
270 -1.5766 1.00000
271 -1.5749 1.00000
272 -1.5693 1.00000
273 -1.5672 1.00000
274 -1.5621 1.00000
275 -1.5103 1.00000
276 -1.5080 1.00000
277 -1.5035 1.00000
278 -1.4854 1.00000
279 -1.4796 1.00000
280 -1.4681 1.00000
281 -1.4552 1.00000
282 -1.4546 1.00000
283 -1.4509 1.00000
284 -1.4403 1.00000
285 -1.4312 1.00000
286 -1.4198 1.00000
287 -1.3715 1.00000
288 -1.3130 1.00000
289 -1.3066 1.00000
290 -1.3024 1.00000
291 -1.2968 1.00000
292 -1.2902 1.00000
293 -1.2863 1.00000
294 -1.2757 1.00000
295 -1.1882 1.00000
296 -1.1835 1.00000
297 -1.1804 1.00000
298 -1.0090 1.00000
299 -0.9983 1.00000
300 -0.9737 1.00000
301 -0.7838 1.00000
302 -0.7795 1.00000
303 -0.7758 1.00000
304 -0.7745 1.00000
305 -0.7719 1.00000
306 -0.7700 1.00000
307 -0.7113 1.00000
308 -0.7068 1.00000
309 -0.6234 1.00000
310 -0.5867 1.00000
311 -0.5797 1.00000
312 -0.5765 1.00000
313 -0.5722 1.00000
314 -0.5615 1.00000
315 -0.5203 1.00000
316 -0.4612 1.00000
317 -0.4522 1.00000
318 -0.4227 1.00000
319 -0.3761 1.00054
320 -0.3735 1.00070
321 -0.3717 1.00083
322 -0.2698 0.88930
323 -0.2559 0.71055
324 -0.2131 0.08069
325 -0.2114 0.06608
326 -0.2078 0.03857
327 -0.2054 0.02298
328 -0.2028 0.00858
329 -0.2004 -0.00225
330 -0.1968 -0.01535
331 -0.1964 -0.01670
332 -0.1951 -0.02022
333 -0.1871 -0.03350
334 -0.1847 -0.03488
335 -0.1783 -0.03477
336 -0.1412 -0.00707
337 -0.1406 -0.00680
338 -0.1370 -0.00530
339 0.0100 -0.00000
340 0.0112 -0.00000
341 0.0244 -0.00000
342 0.0300 -0.00000
343 0.0364 -0.00000
344 0.0372 -0.00000
345 0.0401 -0.00000
346 0.0439 -0.00000
347 0.0550 -0.00000
348 0.0594 -0.00000
349 0.0611 -0.00000
350 0.0628 -0.00000
351 0.0669 -0.00000
352 0.0690 -0.00000
353 0.1460 -0.00000
354 0.3412 -0.00000
355 0.3444 -0.00000
356 0.3465 -0.00000
357 0.3701 -0.00000
358 0.3710 -0.00000
359 0.3724 -0.00000
360 0.4319 -0.00000
361 0.6751 -0.00000
362 0.7098 -0.00000
363 0.7464 -0.00000
364 1.0731 -0.00000
365 1.8246 0.00000
366 1.8262 0.00000
367 1.8276 0.00000
368 1.8279 0.00000
369 1.8296 0.00000
370 1.8306 0.00000
371 2.0616 0.00000
372 2.1072 0.00000
373 2.1321 0.00000
374 2.1407 0.00000
375 2.1494 0.00000
376 2.1528 0.00000
377 2.1676 0.00000
378 2.1915 0.00000
379 2.2700 0.00000
380 2.3498 0.00000
381 2.3541 0.00000
382 2.3667 0.00000
383 2.3675 0.00000
384 2.3757 0.00000
385 2.4214 0.00000
386 2.4906 0.00000
387 2.4990 0.00000
388 2.5066 0.00000
389 2.8318 0.00000
390 2.8379 0.00000
391 2.8495 0.00000
392 3.3603 0.00000
393 3.4419 0.00000
394 3.4711 0.00000
395 3.4889 0.00000
396 3.5078 0.00000
397 3.5424 0.00000
398 3.9755 0.00000
399 4.1943 0.00000
400 4.4148 0.00000
401 4.4651 0.00000
402 4.4667 0.00000
403 4.5422 0.00000
404 4.5763 0.00000
405 4.8102 0.00000
406 5.0724 0.00000
407 5.2218 0.00000
408 5.3008 0.00000
409 5.3079 0.00000
410 5.3428 0.00000
411 5.3706 0.00000
412 5.3838 0.00000
413 5.4138 0.00000
414 5.5587 0.00000
415 5.7436 0.00000
416 5.7769 0.00000
417 5.7862 0.00000
418 5.8261 0.00000
419 5.8889 0.00000
420 5.9066 0.00000
421 5.9422 0.00000
422 5.9837 0.00000
423 6.1813 0.00000
424 6.2906 0.00000
425 6.3590 0.00000
426 6.3697 0.00000
427 6.3851 0.00000
428 6.4073 0.00000
429 6.4604 0.00000
430 6.6107 0.00000
431 6.6636 0.00000
432 6.7173 0.00000
433 6.7996 0.00000
434 6.8321 0.00000
435 6.8431 0.00000
436 6.8958 0.00000
437 7.0223 0.00000
438 7.1070 0.00000
439 7.1380 0.00000
440 7.1925 0.00000
441 7.2342 0.00000
442 7.2841 0.00000
443 7.3514 0.00000
444 7.3570 0.00000
445 7.4996 0.00000
446 7.5142 0.00000
447 8.7294 0.00000
448 8.7547 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.5303 1.00000
2 -20.5484 1.00000
3 -20.3267 1.00000
4 -18.2466 1.00000
5 -11.7025 1.00000
6 -9.5970 1.00000
7 -8.9184 1.00000
8 -8.4685 1.00000
9 -8.3869 1.00000
10 -8.3045 1.00000
11 -8.2958 1.00000
12 -8.2234 1.00000
13 -7.6036 1.00000
14 -7.4166 1.00000
15 -7.4134 1.00000
16 -7.2878 1.00000
17 -7.2595 1.00000
18 -7.1013 1.00000
19 -7.0859 1.00000
20 -7.0786 1.00000
21 -7.0702 1.00000
22 -7.0422 1.00000
23 -6.8994 1.00000
24 -6.8965 1.00000
25 -6.8434 1.00000
26 -6.7419 1.00000
27 -6.7409 1.00000
28 -6.7046 1.00000
29 -6.6753 1.00000
30 -6.6731 1.00000
31 -6.5743 1.00000
32 -6.5696 1.00000
33 -6.5387 1.00000
34 -6.4604 1.00000
35 -6.4574 1.00000
36 -6.4507 1.00000
37 -6.3523 1.00000
38 -6.3448 1.00000
39 -6.3399 1.00000
40 -6.3372 1.00000
41 -6.3142 1.00000
42 -6.3109 1.00000
43 -6.2060 1.00000
44 -6.1997 1.00000
45 -6.1902 1.00000
46 -6.1529 1.00000
47 -6.0993 1.00000
48 -6.0965 1.00000
49 -6.0298 1.00000
50 -6.0267 1.00000
51 -6.0041 1.00000
52 -6.0003 1.00000
53 -5.9811 1.00000
54 -5.9784 1.00000
55 -5.9654 1.00000
56 -5.9539 1.00000
57 -5.9417 1.00000
58 -5.9386 1.00000
59 -5.9337 1.00000
60 -5.9273 1.00000
61 -5.9230 1.00000
62 -5.9173 1.00000
63 -5.8485 1.00000
64 -5.8416 1.00000
65 -5.7709 1.00000
66 -5.7674 1.00000
67 -5.7141 1.00000
68 -5.6847 1.00000
69 -5.6760 1.00000
70 -5.6037 1.00000
71 -5.5960 1.00000
72 -5.5835 1.00000
73 -5.5797 1.00000
74 -5.5439 1.00000
75 -5.5112 1.00000
76 -5.5081 1.00000
77 -5.3956 1.00000
78 -5.3887 1.00000
79 -5.2907 1.00000
80 -5.2769 1.00000
81 -5.2433 1.00000
82 -5.2113 1.00000
83 -5.2092 1.00000
84 -5.1652 1.00000
85 -5.1499 1.00000
86 -5.1017 1.00000
87 -5.0621 1.00000
88 -5.0483 1.00000
89 -5.0386 1.00000
90 -5.0246 1.00000
91 -4.9936 1.00000
92 -4.9904 1.00000
93 -4.9713 1.00000
94 -4.9484 1.00000
95 -4.9175 1.00000
96 -4.8707 1.00000
97 -4.8652 1.00000
98 -4.8116 1.00000
99 -4.8011 1.00000
100 -4.7655 1.00000
101 -4.7606 1.00000
102 -4.7377 1.00000
103 -4.7319 1.00000
104 -4.7241 1.00000
105 -4.6918 1.00000
106 -4.6867 1.00000
107 -4.6118 1.00000
108 -4.6107 1.00000
109 -4.5825 1.00000
110 -4.5646 1.00000
111 -4.5454 1.00000
112 -4.5377 1.00000
113 -4.4935 1.00000
114 -4.4908 1.00000
115 -4.4552 1.00000
116 -4.3613 1.00000
117 -4.3543 1.00000
118 -4.3413 1.00000
119 -4.3142 1.00000
120 -4.3058 1.00000
121 -4.2471 1.00000
122 -4.2404 1.00000
123 -4.1676 1.00000
124 -4.1568 1.00000
125 -4.1527 1.00000
126 -4.1437 1.00000
127 -4.1229 1.00000
128 -4.1111 1.00000
129 -4.0642 1.00000
130 -4.0546 1.00000
131 -4.0448 1.00000
132 -4.0408 1.00000
133 -4.0315 1.00000
134 -4.0014 1.00000
135 -3.9765 1.00000
136 -3.9714 1.00000
137 -3.9530 1.00000
138 -3.9426 1.00000
139 -3.9239 1.00000
140 -3.9177 1.00000
141 -3.8908 1.00000
142 -3.8769 1.00000
143 -3.8565 1.00000
144 -3.7882 1.00000
145 -3.7619 1.00000
146 -3.7512 1.00000
147 -3.7430 1.00000
148 -3.7355 1.00000
149 -3.7249 1.00000
150 -3.7115 1.00000
151 -3.7021 1.00000
152 -3.6735 1.00000
153 -3.6534 1.00000
154 -3.6417 1.00000
155 -3.6188 1.00000
156 -3.6143 1.00000
157 -3.6029 1.00000
158 -3.5763 1.00000
159 -3.5676 1.00000
160 -3.5372 1.00000
161 -3.5295 1.00000
162 -3.5291 1.00000
163 -3.5198 1.00000
164 -3.5129 1.00000
165 -3.4983 1.00000
166 -3.4782 1.00000
167 -3.4701 1.00000
168 -3.4598 1.00000
169 -3.4294 1.00000
170 -3.4149 1.00000
171 -3.4044 1.00000
172 -3.3922 1.00000
173 -3.3779 1.00000
174 -3.3675 1.00000
175 -3.3646 1.00000
176 -3.3486 1.00000
177 -3.3419 1.00000
178 -3.3311 1.00000
179 -3.3225 1.00000
180 -3.3035 1.00000
181 -3.2706 1.00000
182 -3.2491 1.00000
183 -3.2416 1.00000
184 -3.2253 1.00000
185 -3.2118 1.00000
186 -3.2100 1.00000
187 -3.1979 1.00000
188 -3.1856 1.00000
189 -3.1745 1.00000
190 -3.1717 1.00000
191 -3.1665 1.00000
192 -3.1620 1.00000
193 -3.1486 1.00000
194 -3.1377 1.00000
195 -3.1257 1.00000
196 -3.1129 1.00000
197 -3.0663 1.00000
198 -3.0438 1.00000
199 -2.9808 1.00000
200 -2.9641 1.00000
201 -2.9363 1.00000
202 -2.8909 1.00000
203 -2.8820 1.00000
204 -2.8724 1.00000
205 -2.8653 1.00000
206 -2.8496 1.00000
207 -2.8077 1.00000
208 -2.7650 1.00000
209 -2.7576 1.00000
210 -2.7488 1.00000
211 -2.7409 1.00000
212 -2.7198 1.00000
213 -2.6700 1.00000
214 -2.5929 1.00000
215 -2.5800 1.00000
216 -2.5747 1.00000
217 -2.5700 1.00000
218 -2.5377 1.00000
219 -2.5203 1.00000
220 -2.4477 1.00000
221 -2.4177 1.00000
222 -2.4136 1.00000
223 -2.4085 1.00000
224 -2.4065 1.00000
225 -2.4010 1.00000
226 -2.3955 1.00000
227 -2.3835 1.00000
228 -2.3733 1.00000
229 -2.3712 1.00000
230 -2.3614 1.00000
231 -2.3421 1.00000
232 -2.3258 1.00000
233 -2.3023 1.00000
234 -2.2967 1.00000
235 -2.2721 1.00000
236 -2.2269 1.00000
237 -2.2069 1.00000
238 -2.1963 1.00000
239 -2.1910 1.00000
240 -2.1822 1.00000
241 -2.1508 1.00000
242 -2.1224 1.00000
243 -2.1191 1.00000
244 -2.0559 1.00000
245 -2.0223 1.00000
246 -1.9964 1.00000
247 -1.9768 1.00000
248 -1.9620 1.00000
249 -1.9463 1.00000
250 -1.9318 1.00000
251 -1.9240 1.00000
252 -1.8440 1.00000
253 -1.8360 1.00000
254 -1.8139 1.00000
255 -1.7872 1.00000
256 -1.7442 1.00000
257 -1.7421 1.00000
258 -1.6629 1.00000
259 -1.6392 1.00000
260 -1.6366 1.00000
261 -1.6158 1.00000
262 -1.6079 1.00000
263 -1.5937 1.00000
264 -1.5890 1.00000
265 -1.5468 1.00000
266 -1.5362 1.00000
267 -1.4817 1.00000
268 -1.4591 1.00000
269 -1.4467 1.00000
270 -1.4273 1.00000
271 -1.4243 1.00000
272 -1.4159 1.00000
273 -1.4091 1.00000
274 -1.3749 1.00000
275 -1.3667 1.00000
276 -1.3461 1.00000
277 -1.3411 1.00000
278 -1.3368 1.00000
279 -1.3338 1.00000
280 -1.3242 1.00000
281 -1.3050 1.00000
282 -1.2932 1.00000
283 -1.2815 1.00000
284 -1.2551 1.00000
285 -1.2413 1.00000
286 -1.2156 1.00000
287 -1.2103 1.00000
288 -1.1857 1.00000
289 -1.1705 1.00000
290 -1.1396 1.00000
291 -1.1339 1.00000
292 -1.0906 1.00000
293 -1.0756 1.00000
294 -1.0741 1.00000
295 -1.0717 1.00000
296 -1.0591 1.00000
297 -1.0333 1.00000
298 -0.9107 1.00000
299 -0.9070 1.00000
300 -0.8693 1.00000
301 -0.8612 1.00000
302 -0.8516 1.00000
303 -0.8442 1.00000
304 -0.8148 1.00000
305 -0.7991 1.00000
306 -0.7874 1.00000
307 -0.7439 1.00000
308 -0.7336 1.00000
309 -0.7162 1.00000
310 -0.6803 1.00000
311 -0.6710 1.00000
312 -0.6686 1.00000
313 -0.6585 1.00000
314 -0.6185 1.00000
315 -0.6063 1.00000
316 -0.6019 1.00000
317 -0.5569 1.00000
318 -0.5551 1.00000
319 -0.5463 1.00000
320 -0.5403 1.00000
321 -0.4905 1.00000
322 -0.4810 1.00000
323 -0.4524 1.00000
324 -0.4500 1.00000
325 -0.4308 1.00000
326 -0.4273 1.00000
327 -0.4231 1.00000
328 -0.4080 1.00002
329 -0.4050 1.00002
330 -0.3755 1.00058
331 -0.3697 1.00100
332 -0.3606 1.00219
333 -0.3595 1.00240
334 -0.3557 1.00325
335 -0.3423 1.00839
336 -0.3319 1.01530
337 -0.2533 0.66967
338 -0.2343 0.35438
339 -0.2306 0.29671
340 -0.2267 0.23942
341 -0.1780 -0.03466
342 -0.1726 -0.03141
343 -0.1670 -0.02670
344 -0.1585 -0.01895
345 -0.1572 -0.01784
346 -0.1532 -0.01455
347 -0.1273 -0.00255
348 -0.1245 -0.00203
349 0.0020 -0.00000
350 0.0261 -0.00000
351 0.0351 -0.00000
352 0.0618 -0.00000
353 0.0645 -0.00000
354 0.0922 -0.00000
355 0.0965 -0.00000
356 0.1067 -0.00000
357 0.3007 -0.00000
358 0.4128 -0.00000
359 0.4344 -0.00000
360 0.4365 -0.00000
361 0.5298 -0.00000
362 0.5605 -0.00000
363 0.6151 -0.00000
364 0.6182 -0.00000
365 0.6629 -0.00000
366 1.0285 -0.00000
367 1.2665 0.00000
368 1.3755 0.00000
369 1.3806 0.00000
370 1.4795 0.00000
371 1.5557 0.00000
372 1.6531 0.00000
373 1.6842 0.00000
374 1.7439 0.00000
375 1.7463 0.00000
376 1.8665 0.00000
377 1.8909 0.00000
378 2.0677 0.00000
379 2.0817 0.00000
380 2.2496 0.00000
381 2.2642 0.00000
382 2.6968 0.00000
383 2.7206 0.00000
384 2.7572 0.00000
385 2.7901 0.00000
386 2.9543 0.00000
387 3.0295 0.00000
388 3.2836 0.00000
389 3.2885 0.00000
390 3.3034 0.00000
391 3.3367 0.00000
392 3.6790 0.00000
393 3.7363 0.00000
394 3.8812 0.00000
395 3.9325 0.00000
396 3.9941 0.00000
397 4.0589 0.00000
398 4.0716 0.00000
399 4.1804 0.00000
400 4.2213 0.00000
401 4.3247 0.00000
402 4.7007 0.00000
403 4.9827 0.00000
404 5.0217 0.00000
405 5.0330 0.00000
406 5.2169 0.00000
407 5.2352 0.00000
408 5.3395 0.00000
409 5.3765 0.00000
410 5.4035 0.00000
411 5.4502 0.00000
412 5.4868 0.00000
413 5.5376 0.00000
414 5.7099 0.00000
415 5.7250 0.00000
416 5.7577 0.00000
417 5.8572 0.00000
418 5.8775 0.00000
419 5.9124 0.00000
420 5.9320 0.00000
421 5.9534 0.00000
422 5.9576 0.00000
423 5.9683 0.00000
424 5.9982 0.00000
425 6.0431 0.00000
426 6.0598 0.00000
427 6.1123 0.00000
428 6.2162 0.00000
429 6.3193 0.00000
430 6.4012 0.00000
431 6.4376 0.00000
432 6.4903 0.00000
433 6.6133 0.00000
434 6.6753 0.00000
435 6.6985 0.00000
436 6.7236 0.00000
437 6.7543 0.00000
438 6.7743 0.00000
439 6.8115 0.00000
440 6.8816 0.00000
441 6.9037 0.00000
442 6.9165 0.00000
443 6.9401 0.00000
444 7.0941 0.00000
445 7.1229 0.00000
446 7.2208 0.00000
447 7.5495 0.00000
448 8.3481 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.5303 1.00000
2 -20.5484 1.00000
3 -20.3267 1.00000
4 -18.2466 1.00000
5 -11.7025 1.00000
6 -9.5970 1.00000
7 -8.9181 1.00000
8 -8.4651 1.00000
9 -8.3946 1.00000
10 -8.3032 1.00000
11 -8.2928 1.00000
12 -8.2239 1.00000
13 -7.6030 1.00000
14 -7.4161 1.00000
15 -7.4140 1.00000
16 -7.2885 1.00000
17 -7.2622 1.00000
18 -7.1014 1.00000
19 -7.0854 1.00000
20 -7.0773 1.00000
21 -7.0725 1.00000
22 -7.0368 1.00000
23 -6.8995 1.00000
24 -6.8973 1.00000
25 -6.8433 1.00000
26 -6.7419 1.00000
27 -6.7406 1.00000
28 -6.7044 1.00000
29 -6.6754 1.00000
30 -6.6739 1.00000
31 -6.5752 1.00000
32 -6.5694 1.00000
33 -6.5376 1.00000
34 -6.4597 1.00000
35 -6.4576 1.00000
36 -6.4500 1.00000
37 -6.3549 1.00000
38 -6.3412 1.00000
39 -6.3405 1.00000
40 -6.3360 1.00000
41 -6.3138 1.00000
42 -6.3112 1.00000
43 -6.2056 1.00000
44 -6.1998 1.00000
45 -6.1871 1.00000
46 -6.1492 1.00000
47 -6.1041 1.00000
48 -6.0962 1.00000
49 -6.0320 1.00000
50 -6.0285 1.00000
51 -6.0068 1.00000
52 -6.0017 1.00000
53 -5.9841 1.00000
54 -5.9778 1.00000
55 -5.9628 1.00000
56 -5.9533 1.00000
57 -5.9429 1.00000
58 -5.9388 1.00000
59 -5.9339 1.00000
60 -5.9283 1.00000
61 -5.9222 1.00000
62 -5.9175 1.00000
63 -5.8506 1.00000
64 -5.8420 1.00000
65 -5.7713 1.00000
66 -5.7681 1.00000
67 -5.7093 1.00000
68 -5.6830 1.00000
69 -5.6797 1.00000
70 -5.6013 1.00000
71 -5.5979 1.00000
72 -5.5846 1.00000
73 -5.5800 1.00000
74 -5.5449 1.00000
75 -5.5121 1.00000
76 -5.5084 1.00000
77 -5.4041 1.00000
78 -5.3884 1.00000
79 -5.3069 1.00000
80 -5.2731 1.00000
81 -5.2294 1.00000
82 -5.2106 1.00000
83 -5.2038 1.00000
84 -5.1635 1.00000
85 -5.1574 1.00000
86 -5.1023 1.00000
87 -5.0619 1.00000
88 -5.0520 1.00000
89 -5.0353 1.00000
90 -5.0187 1.00000
91 -4.9911 1.00000
92 -4.9880 1.00000
93 -4.9681 1.00000
94 -4.9571 1.00000
95 -4.9121 1.00000
96 -4.8696 1.00000
97 -4.8638 1.00000
98 -4.8103 1.00000
99 -4.8024 1.00000
100 -4.7632 1.00000
101 -4.7613 1.00000
102 -4.7386 1.00000
103 -4.7276 1.00000
104 -4.7241 1.00000
105 -4.6881 1.00000
106 -4.6868 1.00000
107 -4.6130 1.00000
108 -4.6082 1.00000
109 -4.5768 1.00000
110 -4.5721 1.00000
111 -4.5457 1.00000
112 -4.5341 1.00000
113 -4.4937 1.00000
114 -4.4901 1.00000
115 -4.4568 1.00000
116 -4.3576 1.00000
117 -4.3521 1.00000
118 -4.3488 1.00000
119 -4.3135 1.00000
120 -4.3086 1.00000
121 -4.2499 1.00000
122 -4.2365 1.00000
123 -4.1691 1.00000
124 -4.1567 1.00000
125 -4.1531 1.00000
126 -4.1470 1.00000
127 -4.1251 1.00000
128 -4.1160 1.00000
129 -4.0619 1.00000
130 -4.0603 1.00000
131 -4.0417 1.00000
132 -4.0402 1.00000
133 -4.0301 1.00000
134 -4.0026 1.00000
135 -3.9796 1.00000
136 -3.9706 1.00000
137 -3.9525 1.00000
138 -3.9426 1.00000
139 -3.9218 1.00000
140 -3.9166 1.00000
141 -3.8856 1.00000
142 -3.8746 1.00000
143 -3.8529 1.00000
144 -3.7938 1.00000
145 -3.7605 1.00000
146 -3.7476 1.00000
147 -3.7421 1.00000
148 -3.7384 1.00000
149 -3.7248 1.00000
150 -3.7149 1.00000
151 -3.7031 1.00000
152 -3.6791 1.00000
153 -3.6534 1.00000
154 -3.6430 1.00000
155 -3.6159 1.00000
156 -3.6111 1.00000
157 -3.5992 1.00000
158 -3.5833 1.00000
159 -3.5577 1.00000
160 -3.5359 1.00000
161 -3.5311 1.00000
162 -3.5297 1.00000
163 -3.5180 1.00000
164 -3.5101 1.00000
165 -3.4895 1.00000
166 -3.4766 1.00000
167 -3.4688 1.00000
168 -3.4648 1.00000
169 -3.4304 1.00000
170 -3.4095 1.00000
171 -3.4062 1.00000
172 -3.3839 1.00000
173 -3.3763 1.00000
174 -3.3657 1.00000
175 -3.3590 1.00000
176 -3.3483 1.00000
177 -3.3403 1.00000
178 -3.3279 1.00000
179 -3.3230 1.00000
180 -3.3037 1.00000
181 -3.2720 1.00000
182 -3.2490 1.00000
183 -3.2412 1.00000
184 -3.2260 1.00000
185 -3.2153 1.00000
186 -3.2107 1.00000
187 -3.1958 1.00000
188 -3.1855 1.00000
189 -3.1788 1.00000
190 -3.1723 1.00000
191 -3.1681 1.00000
192 -3.1643 1.00000
193 -3.1479 1.00000
194 -3.1401 1.00000
195 -3.1269 1.00000
196 -3.1198 1.00000
197 -3.0750 1.00000
198 -3.0662 1.00000
199 -2.9725 1.00000
200 -2.9591 1.00000
201 -2.9469 1.00000
202 -2.8984 1.00000
203 -2.8797 1.00000
204 -2.8739 1.00000
205 -2.8587 1.00000
206 -2.8519 1.00000
207 -2.8089 1.00000
208 -2.7714 1.00000
209 -2.7528 1.00000
210 -2.7484 1.00000
211 -2.7409 1.00000
212 -2.7049 1.00000
213 -2.6514 1.00000
214 -2.5955 1.00000
215 -2.5815 1.00000
216 -2.5768 1.00000
217 -2.5709 1.00000
218 -2.5618 1.00000
219 -2.5188 1.00000
220 -2.4301 1.00000
221 -2.4183 1.00000
222 -2.4144 1.00000
223 -2.4093 1.00000
224 -2.4049 1.00000
225 -2.4024 1.00000
226 -2.3958 1.00000
227 -2.3936 1.00000
228 -2.3758 1.00000
229 -2.3700 1.00000
230 -2.3514 1.00000
231 -2.3329 1.00000
232 -2.3185 1.00000
233 -2.3115 1.00000
234 -2.2968 1.00000
235 -2.2911 1.00000
236 -2.2369 1.00000
237 -2.2063 1.00000
238 -2.2005 1.00000
239 -2.1926 1.00000
240 -2.1864 1.00000
241 -2.1437 1.00000
242 -2.1239 1.00000
243 -2.1032 1.00000
244 -2.0369 1.00000
245 -2.0231 1.00000
246 -2.0004 1.00000
247 -1.9791 1.00000
248 -1.9653 1.00000
249 -1.9469 1.00000
250 -1.9302 1.00000
251 -1.9167 1.00000
252 -1.8466 1.00000
253 -1.8338 1.00000
254 -1.8214 1.00000
255 -1.8041 1.00000
256 -1.7443 1.00000
257 -1.7401 1.00000
258 -1.6526 1.00000
259 -1.6408 1.00000
260 -1.6367 1.00000
261 -1.6133 1.00000
262 -1.6037 1.00000
263 -1.6002 1.00000
264 -1.5893 1.00000
265 -1.5472 1.00000
266 -1.5311 1.00000
267 -1.5133 1.00000
268 -1.4600 1.00000
269 -1.4387 1.00000
270 -1.4257 1.00000
271 -1.4212 1.00000
272 -1.4095 1.00000
273 -1.4053 1.00000
274 -1.3735 1.00000
275 -1.3598 1.00000
276 -1.3458 1.00000
277 -1.3427 1.00000
278 -1.3400 1.00000
279 -1.3329 1.00000
280 -1.3190 1.00000
281 -1.3041 1.00000
282 -1.2938 1.00000
283 -1.2786 1.00000
284 -1.2653 1.00000
285 -1.2390 1.00000
286 -1.2200 1.00000
287 -1.2105 1.00000
288 -1.1904 1.00000
289 -1.1743 1.00000
290 -1.1400 1.00000
291 -1.1341 1.00000
292 -1.0905 1.00000
293 -1.0756 1.00000
294 -1.0747 1.00000
295 -1.0624 1.00000
296 -1.0589 1.00000
297 -1.0320 1.00000
298 -0.9120 1.00000
299 -0.9074 1.00000
300 -0.8731 1.00000
301 -0.8607 1.00000
302 -0.8531 1.00000
303 -0.8464 1.00000
304 -0.8013 1.00000
305 -0.7975 1.00000
306 -0.7877 1.00000
307 -0.7440 1.00000
308 -0.7335 1.00000
309 -0.7186 1.00000
310 -0.6825 1.00000
311 -0.6730 1.00000
312 -0.6688 1.00000
313 -0.6481 1.00000
314 -0.6189 1.00000
315 -0.6058 1.00000
316 -0.6026 1.00000
317 -0.5635 1.00000
318 -0.5511 1.00000
319 -0.5486 1.00000
320 -0.5354 1.00000
321 -0.4920 1.00000
322 -0.4837 1.00000
323 -0.4563 1.00000
324 -0.4488 1.00000
325 -0.4295 1.00000
326 -0.4261 1.00000
327 -0.4214 1.00000
328 -0.4090 1.00001
329 -0.4039 1.00003
330 -0.3770 1.00050
331 -0.3680 1.00117
332 -0.3640 1.00164
333 -0.3599 1.00232
334 -0.3566 1.00303
335 -0.3460 1.00657
336 -0.3285 1.01814
337 -0.2559 0.71018
338 -0.2373 0.40298
339 -0.2315 0.31006
340 -0.2255 0.22213
341 -0.1790 -0.03502
342 -0.1734 -0.03200
343 -0.1671 -0.02677
344 -0.1615 -0.02166
345 -0.1592 -0.01955
346 -0.1526 -0.01406
347 -0.1272 -0.00252
348 -0.1244 -0.00201
349 -0.0040 -0.00000
350 0.0266 -0.00000
351 0.0360 -0.00000
352 0.0644 -0.00000
353 0.0675 -0.00000
354 0.0934 -0.00000
355 0.0976 -0.00000
356 0.1073 -0.00000
357 0.3038 -0.00000
358 0.4140 -0.00000
359 0.4340 -0.00000
360 0.4375 -0.00000
361 0.5343 -0.00000
362 0.5577 -0.00000
363 0.6163 -0.00000
364 0.6255 -0.00000
365 0.6782 -0.00000
366 1.0426 -0.00000
367 1.2513 0.00000
368 1.3781 0.00000
369 1.3790 0.00000
370 1.4724 0.00000
371 1.5382 0.00000
372 1.6394 0.00000
373 1.6987 0.00000
374 1.7433 0.00000
375 1.7460 0.00000
376 1.8452 0.00000
377 1.9228 0.00000
378 2.0678 0.00000
379 2.0781 0.00000
380 2.2493 0.00000
381 2.2615 0.00000
382 2.6905 0.00000
383 2.7325 0.00000
384 2.7591 0.00000
385 2.7831 0.00000
386 2.9564 0.00000
387 3.0243 0.00000
388 3.2740 0.00000
389 3.2907 0.00000
390 3.2931 0.00000
391 3.3501 0.00000
392 3.6715 0.00000
393 3.7557 0.00000
394 3.8556 0.00000
395 3.9202 0.00000
396 4.0148 0.00000
397 4.0466 0.00000
398 4.0828 0.00000
399 4.1971 0.00000
400 4.2326 0.00000
401 4.3267 0.00000
402 4.6922 0.00000
403 4.9848 0.00000
404 5.0280 0.00000
405 5.0294 0.00000
406 5.2309 0.00000
407 5.2401 0.00000
408 5.3618 0.00000
409 5.4077 0.00000
410 5.4326 0.00000
411 5.4373 0.00000
412 5.4676 0.00000
413 5.5250 0.00000
414 5.7090 0.00000
415 5.7167 0.00000
416 5.7425 0.00000
417 5.8097 0.00000
418 5.8768 0.00000
419 5.9062 0.00000
420 5.9270 0.00000
421 5.9476 0.00000
422 5.9587 0.00000
423 5.9660 0.00000
424 5.9835 0.00000
425 5.9970 0.00000
426 6.0580 0.00000
427 6.0825 0.00000
428 6.2876 0.00000
429 6.3395 0.00000
430 6.3909 0.00000
431 6.4495 0.00000
432 6.5237 0.00000
433 6.6104 0.00000
434 6.6602 0.00000
435 6.7086 0.00000
436 6.7344 0.00000
437 6.7433 0.00000
438 6.7824 0.00000
439 6.8046 0.00000
440 6.8482 0.00000
441 6.9038 0.00000
442 6.9326 0.00000
443 6.9840 0.00000
444 7.0947 0.00000
445 7.2154 0.00000
446 7.4259 0.00000
447 8.3153 0.00000
448 8.5401 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -22.5303 1.00000
2 -20.5483 1.00000
3 -20.3267 1.00000
4 -18.2466 1.00000
5 -11.7025 1.00000
6 -9.5972 1.00000
7 -8.9192 1.00000
8 -8.4658 1.00000
9 -8.3901 1.00000
10 -8.3029 1.00000
11 -8.2964 1.00000
12 -8.2229 1.00000
13 -7.6035 1.00000
14 -7.4152 1.00000
15 -7.4124 1.00000
16 -7.2926 1.00000
17 -7.2569 1.00000
18 -7.1012 1.00000
19 -7.0848 1.00000
20 -7.0818 1.00000
21 -7.0726 1.00000
22 -7.0434 1.00000
23 -6.8985 1.00000
24 -6.8959 1.00000
25 -6.8433 1.00000
26 -6.7422 1.00000
27 -6.7409 1.00000
28 -6.7025 1.00000
29 -6.6735 1.00000
30 -6.6722 1.00000
31 -6.5750 1.00000
32 -6.5714 1.00000
33 -6.5383 1.00000
34 -6.4605 1.00000
35 -6.4583 1.00000
36 -6.4518 1.00000
37 -6.3511 1.00000
38 -6.3467 1.00000
39 -6.3397 1.00000
40 -6.3358 1.00000
41 -6.3143 1.00000
42 -6.3113 1.00000
43 -6.2058 1.00000
44 -6.2025 1.00000
45 -6.1869 1.00000
46 -6.1476 1.00000
47 -6.1079 1.00000
48 -6.0919 1.00000
49 -6.0259 1.00000
50 -6.0249 1.00000
51 -6.0069 1.00000
52 -5.9981 1.00000
53 -5.9844 1.00000
54 -5.9792 1.00000
55 -5.9592 1.00000
56 -5.9543 1.00000
57 -5.9420 1.00000
58 -5.9363 1.00000
59 -5.9351 1.00000
60 -5.9246 1.00000
61 -5.9225 1.00000
62 -5.9190 1.00000
63 -5.8485 1.00000
64 -5.8445 1.00000
65 -5.7710 1.00000
66 -5.7682 1.00000
67 -5.7121 1.00000
68 -5.6865 1.00000
69 -5.6725 1.00000
70 -5.6024 1.00000
71 -5.5925 1.00000
72 -5.5867 1.00000
73 -5.5800 1.00000
74 -5.5475 1.00000
75 -5.5145 1.00000
76 -5.5110 1.00000
77 -5.4024 1.00000
78 -5.3874 1.00000
79 -5.3110 1.00000
80 -5.2752 1.00000
81 -5.2325 1.00000
82 -5.2128 1.00000
83 -5.1940 1.00000
84 -5.1588 1.00000
85 -5.1568 1.00000
86 -5.1070 1.00000
87 -5.0618 1.00000
88 -5.0483 1.00000
89 -5.0398 1.00000
90 -5.0172 1.00000
91 -4.9961 1.00000
92 -4.9858 1.00000
93 -4.9650 1.00000
94 -4.9515 1.00000
95 -4.9287 1.00000
96 -4.8710 1.00000
97 -4.8617 1.00000
98 -4.8102 1.00000
99 -4.7967 1.00000
100 -4.7656 1.00000
101 -4.7574 1.00000
102 -4.7370 1.00000
103 -4.7294 1.00000
104 -4.7207 1.00000
105 -4.6965 1.00000
106 -4.6906 1.00000
107 -4.6136 1.00000
108 -4.6059 1.00000
109 -4.5804 1.00000
110 -4.5737 1.00000
111 -4.5460 1.00000
112 -4.5300 1.00000
113 -4.4929 1.00000
114 -4.4903 1.00000
115 -4.4553 1.00000
116 -4.3600 1.00000
117 -4.3571 1.00000
118 -4.3511 1.00000
119 -4.3133 1.00000
120 -4.3070 1.00000
121 -4.2445 1.00000
122 -4.2358 1.00000
123 -4.1718 1.00000
124 -4.1592 1.00000
125 -4.1501 1.00000
126 -4.1384 1.00000
127 -4.1175 1.00000
128 -4.1103 1.00000
129 -4.0700 1.00000
130 -4.0470 1.00000
131 -4.0413 1.00000
132 -4.0306 1.00000
133 -4.0268 1.00000
134 -4.0019 1.00000
135 -3.9775 1.00000
136 -3.9724 1.00000
137 -3.9628 1.00000
138 -3.9508 1.00000
139 -3.9294 1.00000
140 -3.9268 1.00000
141 -3.8963 1.00000
142 -3.8675 1.00000
143 -3.8538 1.00000
144 -3.7784 1.00000
145 -3.7518 1.00000
146 -3.7471 1.00000
147 -3.7364 1.00000
148 -3.7319 1.00000
149 -3.7232 1.00000
150 -3.7166 1.00000
151 -3.6966 1.00000
152 -3.6574 1.00000
153 -3.6530 1.00000
154 -3.6366 1.00000
155 -3.6230 1.00000
156 -3.6196 1.00000
157 -3.5876 1.00000
158 -3.5789 1.00000
159 -3.5701 1.00000
160 -3.5462 1.00000
161 -3.5397 1.00000
162 -3.5341 1.00000
163 -3.5285 1.00000
164 -3.5133 1.00000
165 -3.5014 1.00000
166 -3.4878 1.00000
167 -3.4813 1.00000
168 -3.4696 1.00000
169 -3.4293 1.00000
170 -3.4150 1.00000
171 -3.4012 1.00000
172 -3.3929 1.00000
173 -3.3883 1.00000
174 -3.3794 1.00000
175 -3.3666 1.00000
176 -3.3587 1.00000
177 -3.3475 1.00000
178 -3.3347 1.00000
179 -3.3258 1.00000
180 -3.3174 1.00000
181 -3.2663 1.00000
182 -3.2540 1.00000
183 -3.2475 1.00000
184 -3.2259 1.00000
185 -3.2178 1.00000
186 -3.2098 1.00000
187 -3.1974 1.00000
188 -3.1742 1.00000
189 -3.1720 1.00000
190 -3.1620 1.00000
191 -3.1531 1.00000
192 -3.1463 1.00000
193 -3.1438 1.00000
194 -3.1369 1.00000
195 -3.1295 1.00000
196 -3.1105 1.00000
197 -3.0661 1.00000
198 -3.0412 1.00000
199 -2.9760 1.00000
200 -2.9672 1.00000
201 -2.9599 1.00000
202 -2.8805 1.00000
203 -2.8788 1.00000
204 -2.8716 1.00000
205 -2.8601 1.00000
206 -2.8527 1.00000
207 -2.7991 1.00000
208 -2.7642 1.00000
209 -2.7563 1.00000
210 -2.7478 1.00000
211 -2.7421 1.00000
212 -2.7078 1.00000
213 -2.6633 1.00000
214 -2.5944 1.00000
215 -2.5859 1.00000
216 -2.5744 1.00000
217 -2.5710 1.00000
218 -2.5473 1.00000
219 -2.5252 1.00000
220 -2.4360 1.00000
221 -2.4177 1.00000
222 -2.4155 1.00000
223 -2.4134 1.00000
224 -2.4056 1.00000
225 -2.4034 1.00000
226 -2.3947 1.00000
227 -2.3867 1.00000
228 -2.3831 1.00000
229 -2.3739 1.00000
230 -2.3581 1.00000
231 -2.3366 1.00000
232 -2.3215 1.00000
233 -2.3003 1.00000
234 -2.2949 1.00000
235 -2.2745 1.00000
236 -2.2435 1.00000
237 -2.2102 1.00000
238 -2.2018 1.00000
239 -2.1867 1.00000
240 -2.1787 1.00000
241 -2.1419 1.00000
242 -2.1220 1.00000
243 -2.1024 1.00000
244 -2.0339 1.00000
245 -2.0239 1.00000
246 -1.9968 1.00000
247 -1.9889 1.00000
248 -1.9523 1.00000
249 -1.9429 1.00000
250 -1.9388 1.00000
251 -1.9191 1.00000
252 -1.8449 1.00000
253 -1.8400 1.00000
254 -1.8166 1.00000
255 -1.8038 1.00000
256 -1.7416 1.00000
257 -1.7394 1.00000
258 -1.6571 1.00000
259 -1.6452 1.00000
260 -1.6396 1.00000
261 -1.6139 1.00000
262 -1.6073 1.00000
263 -1.5941 1.00000
264 -1.5891 1.00000
265 -1.5477 1.00000
266 -1.5299 1.00000
267 -1.4972 1.00000
268 -1.4576 1.00000
269 -1.4434 1.00000
270 -1.4343 1.00000
271 -1.4243 1.00000
272 -1.4204 1.00000
273 -1.4133 1.00000
274 -1.3701 1.00000
275 -1.3643 1.00000
276 -1.3509 1.00000
277 -1.3422 1.00000
278 -1.3384 1.00000
279 -1.3264 1.00000
280 -1.3160 1.00000
281 -1.3008 1.00000
282 -1.2915 1.00000
283 -1.2785 1.00000
284 -1.2589 1.00000
285 -1.2425 1.00000
286 -1.2253 1.00000
287 -1.2108 1.00000
288 -1.1906 1.00000
289 -1.1663 1.00000
290 -1.1371 1.00000
291 -1.1336 1.00000
292 -1.0857 1.00000
293 -1.0771 1.00000
294 -1.0728 1.00000
295 -1.0626 1.00000
296 -1.0568 1.00000
297 -1.0407 1.00000
298 -0.9099 1.00000
299 -0.9069 1.00000
300 -0.8805 1.00000
301 -0.8631 1.00000
302 -0.8517 1.00000
303 -0.8486 1.00000
304 -0.8078 1.00000
305 -0.8015 1.00000
306 -0.7867 1.00000
307 -0.7461 1.00000
308 -0.7349 1.00000
309 -0.7132 1.00000
310 -0.6847 1.00000
311 -0.6717 1.00000
312 -0.6694 1.00000
313 -0.6495 1.00000
314 -0.6194 1.00000
315 -0.6062 1.00000
316 -0.6024 1.00000
317 -0.5569 1.00000
318 -0.5535 1.00000
319 -0.5475 1.00000
320 -0.5409 1.00000
321 -0.4932 1.00000
322 -0.4838 1.00000
323 -0.4540 1.00000
324 -0.4497 1.00000
325 -0.4325 1.00000
326 -0.4285 1.00000
327 -0.4229 1.00000
328 -0.4131 1.00001
329 -0.4053 1.00002
330 -0.3761 1.00055
331 -0.3696 1.00101
332 -0.3611 1.00210
333 -0.3583 1.00265
334 -0.3459 1.00661
335 -0.3394 1.01005
336 -0.3253 1.02102
337 -0.2463 0.55442
338 -0.2309 0.30060
339 -0.2277 0.25281
340 -0.2207 0.16069
341 -0.1734 -0.03204
342 -0.1684 -0.02797
343 -0.1608 -0.02103
344 -0.1582 -0.01872
345 -0.1554 -0.01629
346 -0.1533 -0.01466
347 -0.1267 -0.00242
348 -0.1245 -0.00202
349 0.0049 -0.00000
350 0.0266 -0.00000
351 0.0356 -0.00000
352 0.0557 -0.00000
353 0.0563 -0.00000
354 0.0888 -0.00000
355 0.0911 -0.00000
356 0.1070 -0.00000
357 0.3005 -0.00000
358 0.4182 -0.00000
359 0.4350 -0.00000
360 0.4357 -0.00000
361 0.5198 -0.00000
362 0.5605 -0.00000
363 0.6122 -0.00000
364 0.6250 -0.00000
365 0.6786 -0.00000
366 1.0440 -0.00000
367 1.2592 0.00000
368 1.3725 0.00000
369 1.3857 0.00000
370 1.4601 0.00000
371 1.5470 0.00000
372 1.6515 0.00000
373 1.6832 0.00000
374 1.7422 0.00000
375 1.7454 0.00000
376 1.8553 0.00000
377 1.9283 0.00000
378 2.0659 0.00000
379 2.0712 0.00000
380 2.2482 0.00000
381 2.2579 0.00000
382 2.6938 0.00000
383 2.7389 0.00000
384 2.7600 0.00000
385 2.7765 0.00000
386 2.9401 0.00000
387 3.0227 0.00000
388 3.2844 0.00000
389 3.2934 0.00000
390 3.3072 0.00000
391 3.3441 0.00000
392 3.6403 0.00000
393 3.7734 0.00000
394 3.8572 0.00000
395 3.9305 0.00000
396 3.9934 0.00000
397 4.0642 0.00000
398 4.0731 0.00000
399 4.1247 0.00000
400 4.2423 0.00000
401 4.3295 0.00000
402 4.7259 0.00000
403 4.9765 0.00000
404 5.0246 0.00000
405 5.0293 0.00000
406 5.2192 0.00000
407 5.2375 0.00000
408 5.3587 0.00000
409 5.3975 0.00000
410 5.4228 0.00000
411 5.4504 0.00000
412 5.4772 0.00000
413 5.5737 0.00000
414 5.7096 0.00000
415 5.7223 0.00000
416 5.7606 0.00000
417 5.8047 0.00000
418 5.8825 0.00000
419 5.9013 0.00000
420 5.9230 0.00000
421 5.9445 0.00000
422 5.9546 0.00000
423 5.9658 0.00000
424 5.9764 0.00000
425 6.0164 0.00000
426 6.0537 0.00000
427 6.0633 0.00000
428 6.2434 0.00000
429 6.3493 0.00000
430 6.4039 0.00000
431 6.4527 0.00000
432 6.5438 0.00000
433 6.6331 0.00000
434 6.6656 0.00000
435 6.6956 0.00000
436 6.7292 0.00000
437 6.7608 0.00000
438 6.7711 0.00000
439 6.7980 0.00000
440 6.8327 0.00000
441 6.8768 0.00000
442 6.9163 0.00000
443 6.9497 0.00000
444 7.0982 0.00000
445 7.1763 0.00000
446 7.2202 0.00000
447 7.6624 0.00000
448 8.3717 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.5303 1.00000
2 -20.5484 1.00000
3 -20.3267 1.00000
4 -18.2467 1.00000
5 -11.7025 1.00000
6 -9.1391 1.00000
7 -9.1331 1.00000
8 -9.1262 1.00000
9 -8.4521 1.00000
10 -8.3822 1.00000
11 -7.8003 1.00000
12 -7.7922 1.00000
13 -7.7844 1.00000
14 -7.4334 1.00000
15 -7.4315 1.00000
16 -7.4297 1.00000
17 -7.2203 1.00000
18 -6.9692 1.00000
19 -6.9624 1.00000
20 -6.9586 1.00000
21 -6.9529 1.00000
22 -6.9508 1.00000
23 -6.9492 1.00000
24 -6.6894 1.00000
25 -6.6726 1.00000
26 -6.6682 1.00000
27 -6.6610 1.00000
28 -6.6594 1.00000
29 -6.6515 1.00000
30 -6.6012 1.00000
31 -6.5981 1.00000
32 -6.5948 1.00000
33 -6.5921 1.00000
34 -6.5898 1.00000
35 -6.5885 1.00000
36 -6.4605 1.00000
37 -6.4557 1.00000
38 -6.4489 1.00000
39 -6.4460 1.00000
40 -6.4432 1.00000
41 -6.4384 1.00000
42 -6.3976 1.00000
43 -6.3943 1.00000
44 -6.3887 1.00000
45 -6.3352 1.00000
46 -6.1528 1.00000
47 -6.1519 1.00000
48 -6.1485 1.00000
49 -6.1472 1.00000
50 -6.1452 1.00000
51 -6.1440 1.00000
52 -6.0302 1.00000
53 -6.0229 1.00000
54 -6.0194 1.00000
55 -5.9720 1.00000
56 -5.9579 1.00000
57 -5.9553 1.00000
58 -5.9536 1.00000
59 -5.9489 1.00000
60 -5.9468 1.00000
61 -5.6904 1.00000
62 -5.6716 1.00000
63 -5.6666 1.00000
64 -5.6622 1.00000
65 -5.6533 1.00000
66 -5.6504 1.00000
67 -5.6477 1.00000
68 -5.6447 1.00000
69 -5.6340 1.00000
70 -5.6264 1.00000
71 -5.6097 1.00000
72 -5.6064 1.00000
73 -5.5520 1.00000
74 -5.5219 1.00000
75 -5.5162 1.00000
76 -5.5089 1.00000
77 -5.5027 1.00000
78 -5.5014 1.00000
79 -5.4973 1.00000
80 -5.3962 1.00000
81 -5.3799 1.00000
82 -5.3774 1.00000
83 -5.2234 1.00000
84 -5.1658 1.00000
85 -5.1627 1.00000
86 -5.1382 1.00000
87 -5.0429 1.00000
88 -5.0360 1.00000
89 -5.0333 1.00000
90 -5.0283 1.00000
91 -5.0277 1.00000
92 -5.0171 1.00000
93 -5.0080 1.00000
94 -5.0045 1.00000
95 -4.9993 1.00000
96 -4.9937 1.00000
97 -4.9384 1.00000
98 -4.8872 1.00000
99 -4.8844 1.00000
100 -4.8810 1.00000
101 -4.7766 1.00000
102 -4.6986 1.00000
103 -4.6965 1.00000
104 -4.6833 1.00000
105 -4.6787 1.00000
106 -4.6767 1.00000
107 -4.6709 1.00000
108 -4.6528 1.00000
109 -4.5402 1.00000
110 -4.5372 1.00000
111 -4.5342 1.00000
112 -4.4237 1.00000
113 -4.4201 1.00000
114 -4.4086 1.00000
115 -4.3229 1.00000
116 -4.3195 1.00000
117 -4.3144 1.00000
118 -4.3106 1.00000
119 -4.3053 1.00000
120 -4.3018 1.00000
121 -4.2942 1.00000
122 -4.2932 1.00000
123 -4.2895 1.00000
124 -4.2855 1.00000
125 -4.2823 1.00000
126 -4.2657 1.00000
127 -4.0563 1.00000
128 -4.0189 1.00000
129 -4.0132 1.00000
130 -4.0006 1.00000
131 -3.9974 1.00000
132 -3.9803 1.00000
133 -3.9771 1.00000
134 -3.9734 1.00000
135 -3.9597 1.00000
136 -3.9238 1.00000
137 -3.9176 1.00000
138 -3.8565 1.00000
139 -3.8493 1.00000
140 -3.8451 1.00000
141 -3.8360 1.00000
142 -3.8302 1.00000
143 -3.8191 1.00000
144 -3.8038 1.00000
145 -3.7545 1.00000
146 -3.7454 1.00000
147 -3.7343 1.00000
148 -3.7297 1.00000
149 -3.7273 1.00000
150 -3.7236 1.00000
151 -3.7140 1.00000
152 -3.6963 1.00000
153 -3.6855 1.00000
154 -3.6734 1.00000
155 -3.6650 1.00000
156 -3.6568 1.00000
157 -3.6515 1.00000
158 -3.6342 1.00000
159 -3.6149 1.00000
160 -3.5865 1.00000
161 -3.5801 1.00000
162 -3.5759 1.00000
163 -3.5330 1.00000
164 -3.5258 1.00000
165 -3.5190 1.00000
166 -3.4760 1.00000
167 -3.4536 1.00000
168 -3.4489 1.00000
169 -3.4460 1.00000
170 -3.4386 1.00000
171 -3.4355 1.00000
172 -3.4306 1.00000
173 -3.4263 1.00000
174 -3.4233 1.00000
175 -3.4136 1.00000
176 -3.3944 1.00000
177 -3.3876 1.00000
178 -3.3820 1.00000
179 -3.3589 1.00000
180 -3.3507 1.00000
181 -3.3408 1.00000
182 -3.3321 1.00000
183 -3.3038 1.00000
184 -3.2952 1.00000
185 -3.2858 1.00000
186 -3.2666 1.00000
187 -3.2602 1.00000
188 -3.2277 1.00000
189 -3.1984 1.00000
190 -3.1708 1.00000
191 -3.1293 1.00000
192 -3.1225 1.00000
193 -3.1178 1.00000
194 -3.1099 1.00000
195 -3.0957 1.00000
196 -3.0150 1.00000
197 -3.0058 1.00000
198 -3.0023 1.00000
199 -2.9887 1.00000
200 -2.9781 1.00000
201 -2.9492 1.00000
202 -2.9281 1.00000
203 -2.9252 1.00000
204 -2.8472 1.00000
205 -2.8366 1.00000
206 -2.8211 1.00000
207 -2.8139 1.00000
208 -2.7284 1.00000
209 -2.7107 1.00000
210 -2.6963 1.00000
211 -2.6871 1.00000
212 -2.4695 1.00000
213 -2.4504 1.00000
214 -2.4340 1.00000
215 -2.3927 1.00000
216 -2.3650 1.00000
217 -2.3640 1.00000
218 -2.3568 1.00000
219 -2.3543 1.00000
220 -2.3522 1.00000
221 -2.3424 1.00000
222 -2.3211 1.00000
223 -2.3147 1.00000
224 -2.3055 1.00000
225 -2.2708 1.00000
226 -2.2626 1.00000
227 -2.2577 1.00000
228 -2.2293 1.00000
229 -2.2201 1.00000
230 -2.2089 1.00000
231 -2.2017 1.00000
232 -2.2004 1.00000
233 -2.1970 1.00000
234 -2.1808 1.00000
235 -2.1750 1.00000
236 -2.1644 1.00000
237 -2.1586 1.00000
238 -2.0920 1.00000
239 -2.0870 1.00000
240 -2.0794 1.00000
241 -2.0761 1.00000
242 -2.0679 1.00000
243 -2.0637 1.00000
244 -2.0494 1.00000
245 -2.0181 1.00000
246 -1.9705 1.00000
247 -1.9463 1.00000
248 -1.9432 1.00000
249 -1.9345 1.00000
250 -1.9292 1.00000
251 -1.9235 1.00000
252 -1.9137 1.00000
253 -1.9068 1.00000
254 -1.8942 1.00000
255 -1.8875 1.00000
256 -1.8816 1.00000
257 -1.8418 1.00000
258 -1.8403 1.00000
259 -1.8372 1.00000
260 -1.7908 1.00000
261 -1.6152 1.00000
262 -1.6017 1.00000
263 -1.5355 1.00000
264 -1.5087 1.00000
265 -1.4974 1.00000
266 -1.4856 1.00000
267 -1.4602 1.00000
268 -1.4361 1.00000
269 -1.4318 1.00000
270 -1.4297 1.00000
271 -1.4271 1.00000
272 -1.4056 1.00000
273 -1.4032 1.00000
274 -1.3275 1.00000
275 -1.3211 1.00000
276 -1.3084 1.00000
277 -1.2255 1.00000
278 -1.2227 1.00000
279 -1.2220 1.00000
280 -1.2179 1.00000
281 -1.2161 1.00000
282 -1.2127 1.00000
283 -1.1994 1.00000
284 -1.1842 1.00000
285 -1.1590 1.00000
286 -1.0916 1.00000
287 -1.0850 1.00000
288 -1.0660 1.00000
289 -1.0653 1.00000
290 -1.0603 1.00000
291 -1.0569 1.00000
292 -1.0540 1.00000
293 -1.0482 1.00000
294 -1.0446 1.00000
295 -1.0387 1.00000
296 -1.0348 1.00000
297 -1.0224 1.00000
298 -1.0188 1.00000
299 -1.0135 1.00000
300 -1.0052 1.00000
301 -0.9495 1.00000
302 -0.9440 1.00000
303 -0.9047 1.00000
304 -0.8437 1.00000
305 -0.7700 1.00000
306 -0.7632 1.00000
307 -0.7602 1.00000
308 -0.7518 1.00000
309 -0.7470 1.00000
310 -0.7364 1.00000
311 -0.6522 1.00000
312 -0.6488 1.00000
313 -0.6453 1.00000
314 -0.5762 1.00000
315 -0.5733 1.00000
316 -0.5719 1.00000
317 -0.5692 1.00000
318 -0.5647 1.00000
319 -0.5528 1.00000
320 -0.5405 1.00000
321 -0.5325 1.00000
322 -0.5273 1.00000
323 -0.4827 1.00000
324 -0.4721 1.00000
325 -0.4704 1.00000
326 -0.4669 1.00000
327 -0.4642 1.00000
328 -0.4632 1.00000
329 -0.4273 1.00000
330 -0.4225 1.00000
331 -0.4195 1.00000
332 -0.4130 1.00001
333 -0.4104 1.00001
334 -0.4095 1.00001
335 -0.4047 1.00002
336 -0.4014 1.00004
337 -0.3968 1.00006
338 -0.3924 1.00010
339 -0.3870 1.00018
340 -0.3754 1.00059
341 -0.3692 1.00105
342 -0.3500 1.00497
343 -0.3012 1.03481
344 -0.1331 -0.00400
345 -0.1290 -0.00292
346 -0.1237 -0.00189
347 -0.1202 -0.00141
348 -0.1142 -0.00082
349 -0.1087 -0.00048
350 -0.0779 -0.00002
351 -0.0729 -0.00001
352 -0.0703 -0.00001
353 0.2090 -0.00000
354 0.2107 -0.00000
355 0.2197 -0.00000
356 0.2226 -0.00000
357 0.2258 -0.00000
358 0.2296 -0.00000
359 0.4346 -0.00000
360 0.4423 -0.00000
361 0.4493 -0.00000
362 0.4531 -0.00000
363 0.4558 -0.00000
364 0.4586 -0.00000
365 0.5493 -0.00000
366 0.5717 -0.00000
367 0.6047 -0.00000
368 0.9464 -0.00000
369 0.9824 -0.00000
370 1.0332 -0.00000
371 1.1252 0.00000
372 1.4759 0.00000
373 1.4902 0.00000
374 1.4977 0.00000
375 1.5098 0.00000
376 1.5482 0.00000
377 1.5830 0.00000
378 2.4734 0.00000
379 2.5518 0.00000
380 2.5969 0.00000
381 2.6542 0.00000
382 2.6786 0.00000
383 2.7503 0.00000
384 3.0564 0.00000
385 3.0638 0.00000
386 3.0697 0.00000
387 3.4961 0.00000
388 3.5332 0.00000
389 3.5441 0.00000
390 3.6173 0.00000
391 3.7451 0.00000
392 3.7717 0.00000
393 3.7858 0.00000
394 3.8013 0.00000
395 3.8302 0.00000
396 3.9791 0.00000
397 4.0019 0.00000
398 4.0339 0.00000
399 4.2327 0.00000
400 4.4034 0.00000
401 4.4175 0.00000
402 4.4543 0.00000
403 4.6375 0.00000
404 4.6752 0.00000
405 4.7134 0.00000
406 4.7292 0.00000
407 5.0404 0.00000
408 5.3120 0.00000
409 5.3365 0.00000
410 5.3758 0.00000
411 5.4573 0.00000
412 5.4847 0.00000
413 5.5442 0.00000
414 5.7188 0.00000
415 5.7382 0.00000
416 5.7638 0.00000
417 5.8089 0.00000
418 5.8293 0.00000
419 5.8583 0.00000
420 5.9734 0.00000
421 5.9972 0.00000
422 6.0259 0.00000
423 6.0673 0.00000
424 6.1450 0.00000
425 6.2027 0.00000
426 6.2497 0.00000
427 6.3678 0.00000
428 6.4136 0.00000
429 6.4286 0.00000
430 6.4480 0.00000
431 6.4729 0.00000
432 6.4885 0.00000
433 6.5134 0.00000
434 6.5838 0.00000
435 6.6127 0.00000
436 6.6237 0.00000
437 6.6691 0.00000
438 6.8062 0.00000
439 6.9405 0.00000
440 6.9696 0.00000
441 6.9930 0.00000
442 7.3250 0.00000
443 7.4408 0.00000
444 7.4642 0.00000
445 7.6006 0.00000
446 7.6304 0.00000
447 7.9333 0.00000
448 8.3706 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.702 0.000 0.000 -0.012 -0.000 -6.799 0.000 0.000
0.000 -6.583 -0.001 -0.000 -0.011 0.000 -6.683 -0.001
0.000 -0.001 -6.576 0.000 0.000 0.000 -0.001 -6.676
-0.012 -0.000 0.000 -6.585 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.702 -0.000 -0.010 0.000
-6.799 0.000 0.000 -0.012 -0.000 -6.879 0.000 0.000
0.000 -6.683 -0.001 -0.000 -0.010 0.000 -6.767 -0.001
0.000 -0.001 -6.676 0.000 0.000 0.000 -0.001 -6.760
-0.012 -0.000 0.000 -6.685 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.799 -0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
pseudopotential strength for first ion, spin component: 2
-6.702 0.000 0.000 -0.012 -0.000 -6.799 0.000 0.000
0.000 -6.583 -0.001 -0.000 -0.011 0.000 -6.683 -0.001
0.000 -0.001 -6.576 0.000 0.000 0.000 -0.001 -6.676
-0.012 -0.000 0.000 -6.585 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.702 -0.000 -0.010 0.000
-6.799 0.000 0.000 -0.012 -0.000 -6.879 0.000 0.000
0.000 -6.683 -0.001 -0.000 -0.010 0.000 -6.767 -0.001
0.000 -0.001 -6.676 0.000 0.000 0.000 -0.001 -6.760
-0.012 -0.000 0.000 -6.685 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.799 -0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
3.143 -0.001 0.004 -0.229 -0.002 -2.111 0.001 -0.002 0.049 0.001 0.000 0.000 -0.000 -0.000 -0.051 0.000
-0.001 4.052 -0.016 0.000 -0.222 0.001 -2.232 0.007 0.001 0.054 -0.010 0.003 -0.263 -0.001 -0.001 0.015
0.004 -0.016 4.325 0.007 -0.013 -0.002 0.007 -2.748 -0.004 0.009 0.862 -0.143 -0.000 -0.324 -0.000 0.000
-0.229 0.000 0.007 4.013 0.001 0.057 0.001 -0.004 -2.212 0.000 0.004 -0.001 -0.000 0.000 -0.264 -0.000
-0.002 -0.222 -0.013 0.001 3.145 0.001 0.046 0.009 0.000 -2.115 -0.006 0.000 -0.050 0.001 0.001 0.003
-2.111 0.001 -0.002 0.057 0.001 2.710 -0.001 0.001 0.072 -0.001 -0.001 0.000 -0.000 0.000 0.050 0.000
0.001 -2.232 0.007 0.001 0.046 -0.001 2.246 -0.001 -0.002 0.073 0.007 -0.001 0.249 0.002 0.001 -0.017
-0.002 0.007 -2.748 -0.004 0.009 0.001 -0.001 2.944 0.002 -0.006 -0.749 0.099 0.001 0.378 0.000 0.000
0.049 0.001 -0.004 -2.212 0.000 0.072 -0.002 0.002 2.239 -0.001 -0.003 0.001 0.000 -0.000 0.251 -0.000
0.001 0.054 0.009 0.000 -2.115 -0.001 0.073 -0.006 -0.001 2.716 0.005 -0.000 0.049 -0.000 -0.001 -0.003
0.000 -0.010 0.862 0.004 -0.006 -0.001 0.007 -0.749 -0.003 0.005 2.316 -0.469 0.002 0.188 -0.001 -0.000
0.000 0.003 -0.143 -0.001 0.000 0.000 -0.001 0.099 0.001 -0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
-0.000 -0.263 -0.000 -0.000 -0.050 -0.000 0.249 0.001 0.000 0.049 0.002 -0.000 0.279 0.000 0.000 -0.014
-0.000 -0.001 -0.324 0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000
-0.051 -0.001 -0.000 -0.264 0.001 0.050 0.001 0.000 0.251 -0.001 -0.001 0.000 0.000 -0.000 0.280 -0.000
0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 -0.000 -0.003 -0.000 0.000 -0.014 -0.000 -0.000 0.001
-0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 -0.000
0.003 0.000 0.000 0.015 -0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 -0.000 0.000 -0.014 0.000
total augmentation occupancy for first ion, spin component: 2
0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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) -37.72751
E6 (eV) : -19.9530
E8 (eV) : -17.7745
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 388994.95060388296.83347************ -440.69522 -172.05755 23.39315
Hartree399238.10799398708.25235************ -285.95891 -163.89686 43.63878
E(xc) -2989.17277 -2989.72175 -3007.49658 -0.64955 -0.15437 -0.12111
Local ************************806323.51909 706.82490 339.43931 -71.91160
n-local 309.14939 305.32135 244.31559 0.09987 2.10175 1.20466
augment 3335.58328 3337.81765 3449.33482 0.67679 -1.12676 -0.35576
Kinetic 9853.36133 9867.22638 10139.24420 20.67627 -5.28942 4.33227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66612 -39.59591 -26.33449 0.00117 -0.03818 0.06864
-------------------------------------------------------------------------------------
Total -72.31541 -66.24940 -9.73894 0.97531 -1.02208 0.24902
in kB -37.46351 -34.32097 -5.04533 0.50527 -0.52949 0.12901
external pressure = -25.61 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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.499E+00 0.355E+00 0.287E+04 0.486E+00 -.317E+00 -.287E+04 0.154E-01 -.417E-01 -.102E+01 0.245E-03 0.296E-04 -.113E-02
0.407E+00 -.563E+00 0.287E+04 -.394E+00 0.564E+00 -.287E+04 -.635E-02 -.227E-02 -.981E+00 0.140E-03 0.294E-04 -.116E-02
0.348E+00 -.397E+00 0.287E+04 -.317E+00 0.411E+00 -.287E+04 -.334E-01 -.165E-01 -.103E+01 0.416E-03 0.241E-03 -.128E-02
0.128E+01 -.154E+01 0.287E+04 -.127E+01 0.154E+01 -.287E+04 -.129E-01 -.417E-02 -.103E+01 0.282E-03 0.307E-03 -.133E-02
0.729E+00 0.164E+01 0.287E+04 -.739E+00 -.162E+01 -.287E+04 0.159E-01 -.289E-01 -.104E+01 0.121E-03 0.548E-04 -.905E-03
0.646E+00 0.121E+01 0.287E+04 -.636E+00 -.119E+01 -.287E+04 -.959E-02 -.245E-01 -.109E+01 0.539E-03 0.212E-03 -.112E-02
-.483E+00 0.222E+01 0.287E+04 0.492E+00 -.218E+01 -.287E+04 -.109E-01 -.408E-01 -.106E+01 0.545E-03 0.268E-03 -.109E-02
0.145E+01 0.277E+00 0.287E+04 -.144E+01 -.280E+00 -.287E+04 -.957E-02 0.936E-02 -.104E+01 -.185E-04 0.167E-03 -.927E-03
-.348E+00 -.188E+01 0.287E+04 0.345E+00 0.189E+01 -.286E+04 0.704E-02 -.616E-02 -.102E+01 -.352E-04 -.816E-04 -.158E-02
-.284E+00 -.104E+01 0.287E+04 0.254E+00 0.106E+01 -.287E+04 0.353E-01 -.194E-01 -.103E+01 -.520E-03 -.242E-03 -.131E-02
-.150E+01 -.894E+00 0.287E+04 0.148E+01 0.888E+00 -.287E+04 0.262E-01 0.604E-02 -.987E+00 -.386E-03 -.386E-03 -.139E-02
0.312E+00 -.138E+01 0.288E+04 -.314E+00 0.140E+01 -.288E+04 0.448E-02 -.309E-01 -.102E+01 -.140E-03 0.397E-05 -.147E-02
-.142E+01 0.908E+00 0.287E+04 0.142E+01 -.920E+00 -.287E+04 0.343E-02 0.139E-01 -.106E+01 -.617E-04 -.108E-03 -.136E-02
-.736E+00 0.121E+01 0.287E+04 0.744E+00 -.120E+01 -.287E+04 -.111E-01 -.170E-01 -.104E+01 -.157E-03 -.401E-04 -.126E-02
-.671E+00 0.600E+00 0.287E+04 0.670E+00 -.608E+00 -.287E+04 0.403E-02 0.759E-02 -.992E+00 -.459E-03 -.196E-03 -.115E-02
0.609E+00 0.685E+00 0.288E+04 -.612E+00 -.667E+00 -.288E+04 0.750E-02 -.167E-01 -.105E+01 -.506E-03 -.256E-03 -.110E-02
0.379E+00 -.200E+01 0.106E+04 -.386E+00 0.201E+01 -.106E+04 0.862E-02 -.209E-01 -.367E+00 -.536E-03 -.547E-03 -.458E-02
-.171E+01 0.427E+00 0.107E+04 0.171E+01 -.393E+00 -.107E+04 -.180E-02 -.336E-01 -.434E+00 0.385E-03 -.159E-03 -.394E-02
-.240E+01 -.257E+01 0.107E+04 0.240E+01 0.261E+01 -.107E+04 -.795E-02 -.332E-01 -.366E+00 0.293E-03 -.255E-04 -.418E-02
0.334E+01 0.609E+00 0.108E+04 -.334E+01 -.570E+00 -.107E+04 0.390E-02 -.352E-01 -.312E+00 -.525E-03 -.645E-03 -.409E-02
-.184E+00 0.127E+01 0.106E+04 0.184E+00 -.128E+01 -.106E+04 -.453E-02 0.958E-02 -.373E+00 -.542E-03 0.250E-04 -.433E-02
0.264E+01 0.390E+01 0.106E+04 -.259E+01 -.391E+01 -.106E+04 -.525E-01 0.813E-03 -.401E+00 -.562E-03 -.792E-04 -.393E-02
0.446E+00 -.158E+01 0.106E+04 -.417E+00 0.159E+01 -.106E+04 -.295E-01 -.108E-01 -.357E+00 0.160E-03 0.535E-03 -.401E-02
0.115E+01 0.235E+01 0.106E+04 -.108E+01 -.235E+01 -.106E+04 -.634E-01 0.987E-03 -.438E+00 0.308E-03 0.315E-03 -.381E-02
-.325E+01 0.394E+00 0.107E+04 0.323E+01 -.348E+00 -.107E+04 0.199E-01 -.387E-01 -.396E+00 0.430E-03 -.144E-04 -.380E-02
-.548E+00 -.536E+01 0.107E+04 0.550E+00 0.537E+01 -.107E+04 0.156E-02 -.224E-02 -.335E+00 0.439E-03 0.165E-03 -.411E-02
0.157E+01 0.741E+00 0.108E+04 -.157E+01 -.746E+00 -.108E+04 -.705E-02 0.150E-01 -.315E+00 -.291E-03 -.477E-03 -.399E-02
0.240E+01 -.478E+01 0.107E+04 -.240E+01 0.478E+01 -.107E+04 0.120E-01 -.133E-02 -.346E+00 -.197E-03 -.374E-03 -.447E-02
-.260E+01 0.357E+01 0.106E+04 0.259E+01 -.357E+01 -.106E+04 0.985E-02 0.630E-02 -.397E+00 0.615E-03 0.499E-03 -.379E-02
-.224E+00 0.424E+00 0.106E+04 0.200E+00 -.446E+00 -.106E+04 0.298E-01 0.227E-01 -.421E+00 -.260E-03 0.946E-04 -.451E-02
-.752E+00 0.519E+01 0.107E+04 0.705E+00 -.519E+01 -.106E+04 0.432E-01 0.216E-02 -.417E+00 -.362E-03 0.121E-03 -.394E-02
0.749E-01 -.250E+01 0.105E+04 -.708E-01 0.240E+01 -.105E+04 -.172E-02 0.918E-01 -.504E+00 0.640E-03 0.579E-03 -.419E-02
0.888E+01 0.168E+02 -.747E+03 -.885E+01 -.168E+02 0.747E+03 -.618E-01 -.409E-03 0.256E+00 -.391E-03 -.125E-03 -.452E-02
0.138E+02 -.506E+01 -.733E+03 -.139E+02 0.505E+01 0.732E+03 0.289E-01 0.133E-01 0.377E+00 -.251E-03 -.814E-03 -.445E-02
0.871E+01 0.925E+01 -.764E+03 -.874E+01 -.924E+01 0.764E+03 0.539E-01 -.206E-02 0.396E+00 -.407E-03 -.308E-03 -.465E-02
0.255E+01 -.391E+01 -.764E+03 -.258E+01 0.388E+01 0.764E+03 0.272E-01 0.382E-01 0.423E+00 -.378E-03 -.902E-03 -.461E-02
0.262E+01 0.132E+02 -.779E+03 -.260E+01 -.132E+02 0.779E+03 -.165E-01 0.137E-01 0.366E+00 -.525E-03 0.538E-03 -.455E-02
-.395E+01 -.570E+01 -.781E+03 0.395E+01 0.569E+01 0.781E+03 0.103E-01 0.958E-02 0.404E+00 -.610E-03 -.275E-03 -.465E-02
0.227E+01 0.596E+01 -.781E+03 -.228E+01 -.598E+01 0.781E+03 0.105E-02 0.160E-01 0.391E+00 -.573E-03 0.353E-03 -.458E-02
0.700E+01 -.590E+01 -.773E+03 -.698E+01 0.597E+01 0.773E+03 -.212E-01 -.767E-01 0.405E+00 -.255E-03 -.415E-03 -.451E-02
-.151E+02 -.701E+01 -.747E+03 0.151E+02 0.699E+01 0.747E+03 -.160E-01 0.217E-01 0.365E+00 0.250E-03 -.352E-03 -.434E-02
-.768E+01 0.135E+02 -.743E+03 0.777E+01 -.135E+02 0.743E+03 -.105E+00 0.261E-01 0.462E+00 0.360E-03 0.400E-03 -.429E-02
-.213E+01 -.747E+01 -.720E+03 0.210E+01 0.748E+01 0.720E+03 0.216E-01 -.210E-01 0.305E+00 0.378E-03 -.249E-03 -.422E-02
-.886E+01 0.511E+01 -.771E+03 0.885E+01 -.518E+01 0.771E+03 -.709E-02 0.955E-01 0.406E+00 0.441E-03 0.207E-03 -.443E-02
-.654E+01 -.152E+02 -.755E+03 0.654E+01 0.153E+02 0.755E+03 0.526E-02 -.754E-01 0.410E+00 0.218E-03 0.238E-03 -.431E-02
-.187E+01 -.116E+01 -.786E+03 0.185E+01 0.116E+01 0.786E+03 0.218E-01 -.112E-01 0.373E+00 0.460E-03 0.705E-03 -.440E-02
0.374E+01 -.184E+02 -.774E+03 -.375E+01 0.183E+02 0.774E+03 0.452E-02 0.939E-01 0.196E+00 0.646E-03 0.153E-03 -.423E-02
-.288E+01 0.590E+01 -.783E+03 0.289E+01 -.590E+01 0.783E+03 -.195E-01 -.359E-02 0.372E+00 0.640E-03 0.865E-03 -.431E-02
0.925E+01 0.561E+02 -.243E+04 -.920E+01 -.566E+02 0.243E+04 -.221E-01 0.531E+00 0.136E+01 0.283E-03 0.115E-03 -.167E-02
0.243E+02 0.568E+02 -.261E+04 -.243E+02 -.570E+02 0.260E+04 0.145E-01 0.206E+00 0.977E+00 -.452E-03 0.250E-03 -.176E-02
0.649E+02 0.559E+02 -.250E+04 -.654E+02 -.568E+02 0.250E+04 0.571E+00 0.868E+00 0.225E+01 -.306E-03 -.312E-03 -.192E-02
-.929E+01 0.634E+02 -.258E+04 0.931E+01 -.635E+02 0.258E+04 -.237E-01 0.989E-01 0.851E+00 0.264E-03 0.670E-03 -.152E-02
0.197E+02 -.792E+02 -.246E+04 -.194E+02 0.801E+02 0.245E+04 -.351E+00 -.887E+00 0.236E+01 0.338E-03 -.159E-03 -.145E-02
0.121E+02 -.244E+02 -.262E+04 -.122E+02 0.245E+02 0.262E+04 0.676E-01 -.880E-01 0.895E+00 0.475E-03 0.154E-03 -.131E-02
0.515E+02 -.274E+02 -.257E+04 -.519E+02 0.277E+02 0.256E+04 0.403E+00 -.238E+00 0.125E+01 -.206E-03 -.640E-03 -.159E-02
0.848E+01 0.647E+01 -.264E+04 -.850E+01 -.644E+01 0.264E+04 0.200E-01 -.212E-01 0.974E+00 -.376E-03 -.814E-04 -.146E-02
0.107E+02 0.170E+02 -.264E+04 -.107E+02 -.172E+02 0.264E+04 0.520E-01 0.118E+00 0.968E+00 -.253E-03 0.124E-03 -.208E-02
-.155E+01 0.119E+02 -.261E+04 0.144E+01 -.119E+02 0.261E+04 0.987E-01 0.190E-01 0.993E+00 -.213E-03 -.327E-03 -.209E-02
-.263E+02 0.185E+02 -.263E+04 0.263E+02 -.185E+02 0.263E+04 -.743E-03 0.509E-01 0.938E+00 0.442E-03 0.508E-03 -.184E-02
-.727E+02 0.218E+02 -.252E+04 0.729E+02 -.220E+02 0.252E+04 -.270E+00 0.188E+00 0.697E+00 0.223E-03 0.751E-04 -.185E-02
-.134E+02 -.232E+02 -.263E+04 0.135E+02 0.233E+02 0.263E+04 -.445E-01 -.562E-01 0.979E+00 -.466E-03 0.258E-04 -.183E-02
-.421E+02 -.775E+02 -.247E+04 0.424E+02 0.774E+02 0.247E+04 -.315E+00 -.607E-01 0.437E+00 0.178E-03 -.125E-03 -.167E-02
-.674E+01 -.509E+02 -.262E+04 0.680E+01 0.511E+02 0.262E+04 -.558E-01 -.174E+00 0.985E+00 0.362E-03 0.244E-03 -.170E-02
-.354E+02 -.286E+02 -.261E+04 0.355E+02 0.286E+02 0.261E+04 -.511E-01 -.532E-01 0.999E+00 -.321E-03 -.543E-03 -.178E-02
-.125E+02 0.331E+02 -.241E+03 0.124E+02 -.328E+02 0.242E+03 0.431E+00 -.173E+00 0.247E+01 -.343E-06 0.214E-04 0.873E-04
-.350E+02 -.233E+02 -.252E+03 0.366E+02 0.242E+02 0.250E+03 -.146E+01 -.658E+00 0.401E+01 0.835E-05 -.163E-04 0.516E-04
-.287E+02 0.355E+02 -.311E+03 0.344E+02 -.384E+02 0.314E+03 -.613E+01 0.349E+01 -.279E+01 0.373E-04 -.112E-04 0.894E-04
0.209E+02 -.906E+02 -.331E+03 -.210E+02 0.974E+02 0.334E+03 0.207E+00 -.741E+01 -.278E+01 0.331E-04 -.237E-04 0.743E-04
-.660E+02 -.163E+03 -.167E+04 0.489E+02 0.166E+03 0.168E+04 0.168E+02 -.238E+01 -.111E+02 -.108E-05 -.112E-03 0.475E-03
0.166E+03 -.505E+01 -.181E+04 -.195E+03 -.152E+02 0.179E+04 0.294E+02 0.206E+02 0.219E+02 0.194E-03 -.121E-03 0.516E-03
-.212E+03 0.240E+03 -.164E+04 0.240E+03 -.265E+03 0.163E+04 -.282E+02 0.234E+02 -.357E+00 -.131E-03 0.156E-03 0.340E-03
0.249E+03 -.221E+01 -.166E+04 -.289E+03 0.806E+01 0.166E+04 0.428E+02 -.754E+01 0.872E+00 0.156E-03 -.483E-04 0.414E-03
-.124E+03 -.475E+02 -.176E+04 0.127E+03 0.542E+02 0.177E+04 -.466E+01 -.496E+01 -.163E+02 -.736E-04 -.273E-04 0.401E-03
-----------------------------------------------------------------------------------------------
-.492E+02 -.248E+02 0.312E+01 -.313E-12 0.448E-12 0.202E-10 0.492E+02 0.248E+02 -.294E+01 0.196E-03 -.171E-03 -.181E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00107 6.36636 0.02062 0.003087 -0.003893 -0.003863
9.61784 8.76691 0.01572 0.006227 -0.001775 0.005664
8.23214 6.36721 0.02239 -0.001630 -0.003031 -0.020095
6.84412 8.76717 0.02842 -0.000420 -0.001954 -0.007895
12.38571 3.96477 0.02163 0.006320 -0.002811 -0.004781
11.00316 1.56236 0.03097 0.001451 0.000338 -0.000614
9.61755 3.96483 0.02464 -0.001704 -0.002827 -0.013390
2.68826 1.56463 0.02047 -0.002348 0.007373 -0.002302
15.15927 8.76664 0.03247 0.003470 -0.002139 -0.000260
13.77110 6.36786 0.01749 0.004291 -0.002461 -0.004348
12.38637 8.76615 0.02266 0.002657 -0.000243 0.007616
5.45835 6.36708 0.01842 0.002231 -0.006325 -0.012246
8.23038 1.56235 0.02726 0.001088 0.002137 -0.002707
6.84664 3.96359 0.02178 -0.003090 0.000886 -0.004824
5.45934 1.56317 0.02590 0.002813 -0.000680 -0.005457
4.07253 3.96394 0.01751 0.003894 0.000654 -0.015337
12.38686 7.16133 2.31803 0.001342 -0.003193 -0.002472
11.00294 4.75744 2.31941 -0.002726 0.000307 -0.010529
9.61812 7.16415 2.31533 -0.005504 0.004545 -0.002495
13.77211 4.75985 2.30676 0.011078 0.003176 0.008019
11.00302 9.56058 2.32333 -0.005206 -0.000582 0.006388
4.07648 2.36081 2.31957 -0.006940 -0.005394 -0.020530
8.23455 9.56517 2.31543 -0.000560 0.006203 -0.009101
12.39167 2.35618 2.32149 0.005443 0.004027 0.003794
8.23201 4.75964 2.31395 -0.002167 0.006974 -0.006853
6.84262 7.16087 2.31542 0.004123 0.004169 0.000585
5.45837 4.75782 2.30730 -0.005263 0.009769 0.004964
15.15939 7.15910 2.31808 0.006069 -0.005640 0.002934
9.61879 2.35464 2.32245 0.000448 0.001343 -0.002903
13.77218 9.56025 2.32736 0.005490 0.000774 -0.002958
6.84539 2.35860 2.32261 -0.004674 -0.003548 -0.007465
16.54637 9.55434 2.33602 0.003064 -0.007112 0.003540
5.46165 3.15147 4.57521 -0.022389 -0.000512 -0.046652
4.06737 5.55129 4.55386 0.013162 0.006053 -0.004270
2.68075 3.15075 4.57134 0.020029 0.007905 0.006466
12.38292 5.54993 4.56971 0.000788 0.002040 -0.014212
6.84545 0.75513 4.58784 0.005807 0.006773 -0.014162
11.00119 7.95601 4.58245 0.001440 0.000691 -0.017290
4.07222 0.75819 4.58279 -0.001578 -0.005049 -0.017807
13.77331 7.96181 4.57779 -0.002617 -0.010192 -0.004148
9.62154 5.55242 4.56806 -0.009685 0.000823 -0.013293
8.24159 3.14937 4.57124 -0.013919 0.013417 0.008593
6.84469 5.55548 4.55693 -0.003710 -0.010659 0.019067
11.00515 3.14359 4.58072 -0.020900 0.025836 -0.001674
8.22977 7.97136 4.56416 0.005348 -0.026666 0.003406
1.29901 0.75382 4.58832 0.001053 -0.005935 -0.020351
5.45858 7.94953 4.59449 0.000213 -0.020026 0.001241
9.61872 0.75069 4.59237 -0.008215 0.004377 -0.011709
6.84729 3.93467 6.84144 0.031370 0.006872 0.076940
5.45328 1.54038 6.88612 0.020275 0.030399 -0.020457
4.04692 3.93634 6.83869 0.048704 -0.004703 -0.003606
8.23045 1.54436 6.88939 -0.004252 0.029505 0.021052
5.45430 6.34651 6.85353 -0.028676 -0.050679 0.065813
15.15261 8.75248 6.89398 0.000782 0.002026 -0.010574
13.75309 6.35704 6.84118 -0.008830 0.004697 0.000819
12.38369 8.75313 6.88770 -0.002379 0.006819 -0.013999
2.67801 1.54374 6.88590 0.004455 -0.004360 -0.016576
12.37778 3.94804 6.87880 -0.010801 0.002163 -0.018822
10.99848 1.54655 6.89548 -0.010381 0.011672 -0.026661
9.62606 3.94684 6.87566 -0.092939 -0.007212 0.098321
9.61608 8.75676 6.88286 -0.007049 -0.009526 -0.031728
8.24578 6.37176 6.82478 -0.060448 -0.178335 0.307479
6.84573 8.75658 6.88881 0.002083 -0.007062 -0.037061
11.00121 6.35397 6.88146 0.009420 -0.002692 -0.043744
8.35294 3.57839 9.47646 0.267840 0.174666 3.066110
8.15663 5.35620 8.70361 0.179713 0.181245 1.992323
5.54330 4.84381 9.58746 -0.352721 0.584764 0.013940
4.72228 6.20352 9.56859 0.059745 -0.562385 -0.028616
7.74510 5.16796 9.70394 -0.378413 0.981286 -2.500492
4.72561 5.28327 9.21135 0.314879 0.298107 0.099338
8.66287 3.37753 10.70348 -0.865376 -1.564116 -1.317104
6.26133 4.60516 11.38423 2.831987 -1.689146 1.093705
7.77953 4.42677 11.47467 -1.946168 1.778053 -2.519686
-----------------------------------------------------------------------------------
total drift: -0.000461 0.000023 -0.000308
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.1617968134 eV
energy without entropy= -452.1607406641 energy(sigma->0) = -452.16144476
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.274 7.196 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.836
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.838
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.841
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.192 7.831
48 0.365 0.273 7.198 7.836
49 0.372 0.214 7.215 7.802
50 0.375 0.213 7.204 7.793
51 0.367 0.212 7.210 7.789
52 0.375 0.215 7.202 7.792
53 0.361 0.215 7.204 7.781
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
56 0.376 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.375 0.217 7.207 7.799
61 0.376 0.215 7.202 7.793
62 0.381 0.228 7.209 7.817
63 0.374 0.213 7.205 7.792
64 0.375 0.214 7.204 7.793
65 0.792 0.342 0.166 1.300
66 1.028 0.561 0.254 1.843
67 1.123 0.628 0.334 2.085
68 1.160 0.606 0.339 2.105
69 0.153 0.622 0.000 0.775
70 0.148 0.637 0.000 0.785
71 0.154 0.621 0.000 0.775
72 0.156 0.615 0.000 0.771
73 0.532 0.654 0.081 1.267
--------------------------------------------------
tot 28.92 20.90 462.01 511.83
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 -0.000 -0.000 0.000 0.000
5 -0.000 -0.000 0.000 0.000
6 -0.000 -0.000 0.000 0.000
7 -0.000 -0.000 0.000 0.000
8 -0.000 -0.000 0.000 0.000
9 -0.000 -0.000 0.000 0.000
10 -0.000 -0.000 0.000 0.000
11 -0.000 -0.000 0.000 0.000
12 -0.000 -0.000 0.000 0.000
13 -0.000 -0.000 0.000 0.000
14 -0.000 -0.000 0.000 0.000
15 -0.000 -0.000 0.000 0.000
16 -0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 -0.000 -0.000 0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 -0.000
68 -0.000 0.000 0.000 -0.000
69 0.000 0.000 -0.000 0.000
70 -0.000 0.000 -0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 0.000 -0.000 0.000 0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
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): 6558.675
User time (sec): 5321.061
System time (sec): 1237.614
Elapsed time (sec): 6572.035
Maximum memory used (kb): 200992.
Average memory used (kb): N/A
Minor page faults: 666015
Major page faults: 9
Voluntary context switches: 3618