./iterations/neb0_image04_iter31_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 2024.09.19 21:22:41
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 0.660 0.663 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.663 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 32 2.80
26 2.81
5 0.910 0.412 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 20 2.80 18 2.80
24 2.80
6 0.910 0.162 0.001- 8 2.77 4 2.77 5 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80
32 2.82
7 0.660 0.413 0.001- 5 2.77 1 2.77 3 2.77 14 2.77 6 2.77 13 2.77 18 2.80 29 2.80
25 2.81
8 0.160 0.163 0.001- 6 2.77 5 2.77 16 2.77 4 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.80
9 0.910 0.913 0.001- 4 2.77 6 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.80
10 0.910 0.663 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80
28 2.80
11 0.660 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 0.160 0.662 0.001- 14 2.77 4 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.660 0.162 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 14 2.77 8 2.77 22 2.80 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 30 2.77 21 2.77 20 2.77 19 2.77 18 2.77
28 2.78 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.75 41 2.77 29 2.77 17 2.77 25 2.77 44 2.77 24 2.77 19 2.77
20 2.77 7 2.80 5 2.80 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77
41 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.79 5 2.80 10 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 22 2.77 17 2.77 30 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.246 0.080- 35 2.76 31 2.77 39 2.77 24 2.77 33 2.77 23 2.77 21 2.77 27 2.77
20 2.77 15 2.80 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.77 19 2.77 24 2.77 21 2.77 46 2.77 22 2.77 32 2.77 45 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.245 0.080- 35 2.75 46 2.77 23 2.77 22 2.77 20 2.77 29 2.77 44 2.77 18 2.77
32 2.78 6 2.80 5 2.80 8 2.80
25 0.493 0.496 0.080- 41 2.76 43 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 18 2.77
29 2.78 14 2.80 3 2.80 7 2.81
26 0.244 0.745 0.080- 45 2.76 32 2.76 28 2.77 25 2.77 27 2.77 43 2.77 19 2.77 23 2.78
47 2.78 12 2.80 3 2.80 4 2.81
27 0.244 0.496 0.080- 34 2.75 28 2.77 26 2.77 33 2.77 43 2.77 25 2.77 20 2.77 31 2.77
22 2.77 14 2.80 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.76 40 2.76 32 2.76 26 2.77 27 2.77 20 2.77 17 2.78 30 2.78
47 2.78 12 2.80 9 2.80 10 2.80
29 0.744 0.245 0.080- 42 2.77 44 2.77 18 2.77 48 2.77 30 2.77 24 2.77 31 2.78 25 2.78
32 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.995 0.080- 40 2.76 37 2.76 48 2.77 17 2.77 21 2.77 29 2.77 32 2.77 31 2.77
28 2.78 9 2.80 11 2.80 13 2.80
31 0.493 0.246 0.080- 33 2.76 37 2.77 22 2.77 42 2.77 27 2.77 21 2.77 25 2.77 30 2.77
29 2.78 14 2.80 15 2.80 13 2.80
32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 29 2.78 24 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.158- 31 2.76 51 2.76 37 2.77 27 2.77 43 2.77 22 2.77 42 2.77 39 2.78
34 2.78 35 2.78 49 2.79 50 2.81
34 0.077 0.578 0.158- 27 2.75 20 2.76 28 2.76 47 2.76 35 2.77 36 2.77 33 2.78 40 2.78
43 2.78 51 2.79 55 2.79 53 2.80
35 0.077 0.328 0.158- 51 2.74 24 2.75 22 2.76 46 2.77 20 2.77 44 2.77 36 2.77 39 2.77
34 2.77 33 2.78 58 2.81 57 2.81
36 0.827 0.578 0.158- 18 2.75 20 2.76 55 2.77 17 2.77 44 2.77 41 2.77 35 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.578 0.079 0.158- 30 2.76 31 2.77 33 2.77 40 2.77 48 2.77 21 2.77 42 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.78
37 2.78 61 2.79 56 2.80 64 2.80
39 0.327 0.078 0.158- 21 2.76 23 2.77 22 2.77 45 2.77 35 2.77 38 2.77 33 2.78 46 2.78
37 2.78 57 2.80 50 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 28 2.76 17 2.77 37 2.77 48 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.80 56 2.80
41 0.577 0.578 0.158- 42 2.76 25 2.76 44 2.77 36 2.77 43 2.77 18 2.77 38 2.78 45 2.78
19 2.78 64 2.79 62 2.79 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.77 48 2.77 31 2.77 37 2.77 25 2.77 33 2.77
43 2.77 49 2.78 52 2.81 60 2.82
43 0.327 0.578 0.158- 47 2.76 25 2.77 41 2.77 33 2.77 27 2.77 26 2.77 45 2.77 42 2.77
34 2.78 53 2.79 62 2.80 49 2.81
44 0.827 0.328 0.158- 42 2.76 41 2.77 29 2.77 36 2.77 48 2.77 35 2.77 46 2.77 24 2.77
18 2.77 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 46 2.77 43 2.77 23 2.77
41 2.78 61 2.79 63 2.80 62 2.81
46 0.077 0.078 0.158- 32 2.75 24 2.77 48 2.77 35 2.77 23 2.77 45 2.77 44 2.77 39 2.78
47 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.826 0.159- 43 2.76 34 2.76 45 2.77 40 2.77 53 2.78 26 2.78 63 2.78 28 2.78
46 2.78 54 2.79 48 2.79 32 2.79
48 0.827 0.078 0.158- 32 2.76 30 2.77 46 2.77 42 2.77 44 2.77 37 2.77 40 2.77 29 2.77
47 2.79 59 2.79 54 2.80 52 2.81
49 0.414 0.408 0.237- 52 2.74 60 2.76 50 2.77 42 2.78 62 2.78 53 2.79 33 2.79 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.76 51 2.76 49 2.77 52 2.77 61 2.77 57 2.78 37 2.79 39 2.80
33 2.81
51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81
49 2.81
52 0.661 0.161 0.238- 49 2.74 54 2.76 60 2.77 59 2.77 56 2.77 50 2.77 37 2.81 48 2.81
42 2.81
53 0.161 0.659 0.237- 68 2.66 47 2.78 62 2.79 43 2.79 49 2.79 55 2.79 54 2.80 34 2.80
51 2.80 63 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 47 2.79 63 2.79 53 2.80 40 2.80
48 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.79 53 2.79
51 2.81
56 0.660 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.80
40 2.80
57 0.161 0.160 0.237- 51 2.74 63 2.75 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.910 0.411 0.237- 60 2.76 51 2.76 59 2.76 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 58 2.76 54 2.77 52 2.77 57 2.77 63 2.77 48 2.79 44 2.80
46 2.80
60 0.661 0.410 0.238- 49 2.76 58 2.76 59 2.76 52 2.77 62 2.77 64 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 63 2.76 62 2.77 56 2.77 64 2.77 57 2.77 50 2.77 45 2.79 38 2.79
39 2.81
62 0.412 0.660 0.237- 66 2.28 64 2.76 61 2.77 60 2.77 63 2.78 49 2.78 53 2.79 41 2.79
43 2.80 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 45 2.80 53 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.603 0.339 0.326- 71 1.01 66 2.23
66 0.453 0.561 0.308- 69 1.02 65 2.23 62 2.28
67 0.245 0.504 0.328- 70 1.00 68 1.57
68 0.117 0.656 0.327- 70 0.98 67 1.57 53 2.66
69 0.426 0.598 0.341- 66 1.02
70 0.156 0.566 0.311- 68 0.98 67 1.00
71 0.596 0.343 0.361- 65 1.01
72 0.345 0.448 0.382-
73 0.458 0.480 0.381-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660178740 0.662501190 0.001140220
0.410308180 0.912573760 0.001023010
0.410384790 0.662528010 0.001283990
0.160249870 0.912542520 0.001293060
0.910258160 0.412404200 0.001218500
0.910390660 0.162441430 0.001182850
0.660337890 0.412533200 0.001160540
0.160153410 0.162554340 0.000981200
0.910325130 0.912543160 0.001407080
0.910131150 0.662566760 0.001192730
0.660131270 0.912550670 0.001204750
0.160365460 0.662448790 0.001220600
0.660307980 0.162461600 0.001164460
0.410390120 0.412477350 0.001361190
0.410320550 0.162416610 0.001236570
0.160333800 0.412387810 0.001229300
0.743678500 0.745552710 0.080184890
0.743623360 0.495504420 0.080278310
0.493471480 0.745818720 0.080263460
0.993838100 0.495589560 0.080111980
0.493679870 0.995550870 0.080278380
0.243791280 0.245569850 0.080191840
0.243804530 0.995686870 0.080032600
0.994017120 0.245457220 0.080293480
0.493350790 0.495837940 0.080439580
0.243586300 0.745347530 0.080492140
0.243678540 0.495606740 0.080389940
0.994172110 0.745209590 0.080425980
0.743900310 0.245488600 0.080197930
0.743718620 0.995493230 0.080301710
0.493470300 0.245692190 0.080359490
0.994335140 0.994509350 0.080660620
0.327926980 0.328232060 0.157979750
0.077048910 0.578007840 0.157586820
0.076915870 0.327995270 0.157674450
0.826996930 0.577873910 0.157655880
0.577540080 0.078688830 0.157968680
0.577340650 0.828102650 0.157889180
0.327281730 0.078259560 0.157823630
0.827014810 0.828875300 0.157822880
0.577378050 0.577757640 0.158145760
0.578077140 0.328242490 0.158049970
0.327479080 0.578191110 0.158246320
0.826887150 0.328291010 0.158131650
0.327353750 0.828390120 0.157917100
0.077005370 0.078202350 0.157830340
0.078374220 0.826493320 0.159031260
0.827362150 0.078392130 0.157989740
0.413686180 0.408421520 0.236945360
0.411648530 0.159998260 0.236917410
0.160705150 0.406934150 0.235240220
0.661091140 0.160767640 0.237513600
0.161393790 0.658936830 0.236911300
0.909736620 0.911864310 0.237091220
0.908079630 0.661674690 0.235758440
0.660263870 0.911398980 0.236882050
0.161038420 0.159816230 0.236869090
0.910020020 0.410573240 0.236965170
0.910682680 0.160852640 0.236983520
0.661320780 0.410190560 0.238114400
0.411119370 0.910370770 0.236866060
0.411928040 0.660487300 0.237117860
0.161432350 0.911358630 0.237009770
0.660633290 0.660537150 0.236960600
0.603317610 0.338876830 0.325898130
0.453104500 0.560595720 0.308056720
0.244724360 0.503892660 0.327512790
0.116936130 0.656108470 0.326790140
0.426153130 0.597728600 0.340792290
0.155683310 0.565975350 0.310948610
0.595728150 0.343162380 0.360719000
0.344989450 0.447620300 0.381695710
0.458081300 0.480333840 0.381276100
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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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)
0.66017874 0.66250119 0.00114022
0.41030818 0.91257376 0.00102301
0.41038479 0.66252801 0.00128399
0.16024987 0.91254252 0.00129306
0.91025816 0.41240420 0.00121850
0.91039066 0.16244143 0.00118285
0.66033789 0.41253320 0.00116054
0.16015341 0.16255434 0.00098120
0.91032513 0.91254316 0.00140708
0.91013115 0.66256676 0.00119273
0.66013127 0.91255067 0.00120475
0.16036546 0.66244879 0.00122060
0.66030798 0.16246160 0.00116446
0.41039012 0.41247735 0.00136119
0.41032055 0.16241661 0.00123657
0.16033380 0.41238781 0.00122930
0.74367850 0.74555271 0.08018489
0.74362336 0.49550442 0.08027831
0.49347148 0.74581872 0.08026346
0.99383810 0.49558956 0.08011198
0.49367987 0.99555087 0.08027838
0.24379128 0.24556985 0.08019184
0.24380453 0.99568687 0.08003260
0.99401712 0.24545722 0.08029348
0.49335079 0.49583794 0.08043958
0.24358630 0.74534753 0.08049214
0.24367854 0.49560674 0.08038994
0.99417211 0.74520959 0.08042598
0.74390031 0.24548860 0.08019793
0.74371862 0.99549323 0.08030171
0.49347030 0.24569219 0.08035949
0.99433514 0.99450935 0.08066062
0.32792698 0.32823206 0.15797975
0.07704891 0.57800784 0.15758682
0.07691587 0.32799527 0.15767445
0.82699693 0.57787391 0.15765588
0.57754008 0.07868883 0.15796868
0.57734065 0.82810265 0.15788918
0.32728173 0.07825956 0.15782363
0.82701481 0.82887530 0.15782288
0.57737805 0.57775764 0.15814576
0.57807714 0.32824249 0.15804997
0.32747908 0.57819111 0.15824632
0.82688715 0.32829101 0.15813165
0.32735375 0.82839012 0.15791710
0.07700537 0.07820235 0.15783034
0.07837422 0.82649332 0.15903126
0.82736215 0.07839213 0.15798974
0.41368618 0.40842152 0.23694536
0.41164853 0.15999826 0.23691741
0.16070515 0.40693415 0.23524022
0.66109114 0.16076764 0.23751360
0.16139379 0.65893683 0.23691130
0.90973662 0.91186431 0.23709122
0.90807963 0.66167469 0.23575844
0.66026387 0.91139898 0.23688205
0.16103842 0.15981623 0.23686909
0.91002002 0.41057324 0.23696517
0.91068268 0.16085264 0.23698352
0.66132078 0.41019056 0.23811440
0.41111937 0.91037077 0.23686606
0.41192804 0.66048730 0.23711786
0.16143235 0.91135863 0.23700977
0.66063329 0.66053715 0.23696060
0.60331761 0.33887683 0.32589813
0.45310450 0.56059572 0.30805672
0.24472436 0.50389266 0.32751279
0.11693613 0.65610847 0.32679014
0.42615313 0.59772860 0.34079229
0.15568331 0.56597535 0.31094861
0.59572815 0.34316238 0.36071900
0.34498945 0.44762030 0.38169571
0.45808130 0.48033384 0.38127610
position of ions in cartesian coordinates (Angst):
10.99187635 6.36102915 0.03312614
9.60785128 8.76210998 0.02972091
8.22258480 6.36128666 0.03730301
6.83530695 8.76181003 0.03756651
12.37808166 3.95971385 0.03540036
10.99389483 1.55968727 0.03436465
9.60795604 3.96095245 0.03371649
2.67671632 1.56077138 0.02850623
15.15131894 8.76181618 0.04087907
13.76343689 6.36165872 0.03465168
12.37748658 8.76188828 0.03500089
5.45020666 6.36052603 0.03546137
8.22136529 1.55988093 0.03383037
6.83650083 3.96041620 0.03954585
5.44953057 1.55944896 0.03592534
4.06365537 3.95955648 0.03571413
12.37802160 7.15845133 2.32956450
10.99128034 4.75760362 2.33227858
9.60547632 7.16100543 2.33184715
13.76585779 4.75842110 2.32744629
10.99216414 9.55881771 2.33228061
4.06419316 2.35784780 2.32976642
8.22257546 9.56012352 2.32514011
12.38124671 2.35676638 2.33271931
8.21838255 4.76080593 2.33696386
6.83241262 7.15648128 2.33849086
5.44900995 4.75858605 2.33552170
15.15331682 7.15515685 2.33656875
9.60840092 2.35706768 2.32994335
13.76399891 9.55826427 2.33295841
6.83303735 2.35902245 2.33463706
16.53710480 9.54881752 2.34338561
5.45523088 3.15153200 4.58969287
4.05839041 5.54976319 4.57827731
2.67098349 3.14925846 4.58082317
12.37224573 5.54847726 4.58028367
6.83933589 0.75553365 4.58937126
10.99146208 7.95105756 4.58706159
4.06236727 0.75141200 4.58515721
13.76385735 7.95847619 4.58513542
9.60410195 5.54736089 4.59451586
8.22867819 3.15163215 4.59173293
6.83590029 5.55152287 4.59743737
10.98747854 3.15209801 4.59410593
8.22147621 7.95381772 4.58787274
1.28726147 0.75086269 4.58535215
5.45055056 7.93560552 4.62024177
9.60744314 0.75268487 4.58998311
6.85056063 3.92147401 6.88383435
5.45084775 1.53622908 6.88302234
4.03754041 3.90719297 6.83429592
8.22065772 1.54361631 6.90034309
5.44213928 6.32680582 6.88284483
15.14103102 8.75529817 6.88807194
13.73574676 6.35309348 6.84935146
12.37257237 8.75083029 6.88199504
2.67134976 1.53448132 6.88161852
12.36529160 3.94213382 6.88440988
10.98832505 1.54443244 6.88494299
9.60586694 3.93845951 6.91779778
9.60463270 8.74095789 6.88153049
8.22838209 6.34169271 6.88884589
6.84185415 8.75044287 6.88570562
10.98602835 6.34217135 6.88427711
8.56746765 3.25373815 9.46812692
8.13115746 5.38258009 8.94979092
5.50653743 4.83814361 9.51503669
4.93356283 6.29964922 9.49404196
8.03819457 5.73911278 9.90083820
4.86350055 5.43423281 9.03380730
8.50708080 3.29488601 10.47975720
6.30622337 4.29784251 11.08918124
7.74140710 4.61194275 11.07699055
--------------------------------------------------------------------------------------------------------
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 4610 (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 : 9008
total energy-change (2. order) : 0.4226581E+04 (-0.2539193E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.182530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433429
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405563.03493144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08274121
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00240832
eigenvalues EBANDS = 2473.54584512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.58101675 eV
energy without entropy = 4226.57860843 energy(sigma->0) = 4226.58021398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4332066E+04 (-0.3928284E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.182530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433429
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405563.03493144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08274121
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00009281
eigenvalues EBANDS = -1858.51814860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.48547811 eV
energy without entropy = -105.48538530 energy(sigma->0) = -105.48544717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3210145E+03 (-0.3005555E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.182530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433429
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405563.03493144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08274121
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00531803
eigenvalues EBANDS = -2179.53803141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.49995008 eV
energy without entropy = -426.50526811 energy(sigma->0) = -426.50172276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.8519907E+01 (-0.8411966E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.182530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433429
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405563.03493144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08274121
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01085374
eigenvalues EBANDS = -2188.06347390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01985685 eV
energy without entropy = -435.03071060 energy(sigma->0) = -435.02347477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.2841345E+00 (-0.2832528E+00)
number of electron 674.0000010 magnetization 69.7871396
augmentation part 188.6993221 magnetization 54.6191148
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14312.182530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99388E+01 rms(broyden)= 0.99384E+01
rms(prec ) = 0.10006E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433429
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405563.03493144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.08274121
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01073752
eigenvalues EBANDS = -2188.34749213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.30399131 eV
energy without entropy = -435.31472883 energy(sigma->0) = -435.30757049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9723
total energy-change (2. order) : 0.5708247E+02 (-0.1144061E+02)
number of electron 674.0000011 magnetization 66.4563234
augmentation part 198.5138723 magnetization 48.0471951
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.109273 electrons x Angstroem
Tr[quadrupol] -14302.734036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction -0.074551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67625E+01 rms(broyden)= 0.67624E+01
rms(prec ) = 0.69525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
1.0646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57743748
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404826.70716126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.22761088
PAW double counting = 52069.28208997 -50360.45661844
entropy T*S EENTRO = 0.00094184
eigenvalues EBANDS = -2785.61452158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.22152555 eV
energy without entropy = -378.22246739 energy(sigma->0) = -378.22183950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9942
total energy-change (2. order) :-0.1205972E+03 (-0.1605897E+02)
number of electron 674.0000010 magnetization 63.3716548
augmentation part 194.4581199 magnetization 52.6308754
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.964654 electrons x Angstroem
Tr[quadrupol] -14325.791617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027224 eV
added-field ion interaction -19.489115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90232E+01 rms(broyden)= 0.90230E+01
rms(prec ) = 0.10105E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8805
1.4103 0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.13599916
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405636.16849843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.18000342
PAW double counting = 57200.70205088 -55537.98341286
entropy T*S EENTRO = 0.00021108
eigenvalues EBANDS = -2017.15373854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.81868975 eV
energy without entropy = -498.81890083 energy(sigma->0) = -498.81876011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9922
total energy-change (2. order) : 0.1021935E+03 (-0.6147139E+01)
number of electron 674.0000011 magnetization 61.8906471
augmentation part 201.0940132 magnetization 46.7343422
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.817181 electrons x Angstroem
Tr[quadrupol] -14315.086308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019536 eV
added-field ion interaction 16.509688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44915E+01 rms(broyden)= 0.44912E+01
rms(prec ) = 0.55778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
1.7877 0.5664 0.2984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.14248923
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405060.30088365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.08752440
PAW double counting = 60370.63971671 -58742.61535519
entropy T*S EENTRO = 0.00143184
eigenvalues EBANDS = -2497.04882951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.62521062 eV
energy without entropy = -396.62664246 energy(sigma->0) = -396.62568790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10225
total energy-change (2. order) :-0.1194137E+03 (-0.4796465E+01)
number of electron 674.0000010 magnetization 59.5176075
augmentation part 197.3069355 magnetization 46.8957853
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -3.217776 electrons x Angstroem
Tr[quadrupol] -14307.237375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.302915 eV
added-field ion interaction -45.808052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88884E+01 rms(broyden)= 0.88882E+01
rms(prec ) = 0.12411E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
2.1951 0.7476 0.3049 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.54137134
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404938.72025213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.09255675
PAW double counting = 61131.71039560 -59508.69850890
entropy T*S EENTRO = 0.00400633
eigenvalues EBANDS = -2669.43720178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -516.03893725 eV
energy without entropy = -516.04294358 energy(sigma->0) = -516.04027269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10536
total energy-change (2. order) : 0.1251841E+03 (-0.4362486E+01)
number of electron 674.0000011 magnetization 57.9480111
augmentation part 201.4717405 magnetization 40.7227176
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.956027 electrons x Angstroem
Tr[quadrupol] -14315.176425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026739 eV
added-field ion interaction 5.052631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40315E+01 rms(broyden)= 0.40312E+01
rms(prec ) = 0.44245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7581
2.2924 0.7539 0.3827 0.2558 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.67822978
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405077.48636603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.95527998
PAW double counting = 62278.16462642 -60665.73729153
entropy T*S EENTRO = -0.00143826
eigenvalues EBANDS = -2449.89657064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.85483474 eV
energy without entropy = -390.85339647 energy(sigma->0) = -390.85435532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9786
total energy-change (2. order) : 0.1768535E+02 (-0.8061509E+00)
number of electron 674.0000010 magnetization 57.0213231
augmentation part 201.5053481 magnetization 40.2964618
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.271219 electrons x Angstroem
Tr[quadrupol] -14314.493983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002152 eV
added-field ion interaction 0.624181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18167E+01 rms(broyden)= 0.18166E+01
rms(prec ) = 0.19177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7263
1.9751 0.8098 0.8098 0.3584 0.2979 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27436691
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405083.62182232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.48047760
PAW double counting = 62623.04223535 -61012.15479116
entropy T*S EENTRO = -0.01301082
eigenvalues EBANDS = -2419.64563877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.16948767 eV
energy without entropy = -373.15647685 energy(sigma->0) = -373.16515073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.4559109E+01 (-0.5114156E+00)
number of electron 674.0000011 magnetization 56.0465455
augmentation part 200.9945878 magnetization 39.4624098
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.029664 electrons x Angstroem
Tr[quadrupol] -14313.575898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.020238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12329E+01 rms(broyden)= 0.12328E+01
rms(prec ) = 0.13125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
1.9365 0.8530 0.8530 0.5256 0.3081 0.3081 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67255012
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405084.10804322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17135700
PAW double counting = 61910.53972949 -60290.34689982
entropy T*S EENTRO = -0.00353463
eigenvalues EBANDS = -2429.12245123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.72859675 eV
energy without entropy = -377.72506211 energy(sigma->0) = -377.72741854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) :-0.2998013E+01 (-0.1501794E+00)
number of electron 674.0000011 magnetization 53.8069377
augmentation part 200.8255529 magnetization 37.5306173
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.038745 electrons x Angstroem
Tr[quadrupol] -14313.835375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 0.257638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11825E+01 rms(broyden)= 0.11825E+01
rms(prec ) = 0.12514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
1.9748 0.9604 0.9604 0.7297 0.1069 0.3288 0.3288 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90993207
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405103.47912126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.90406763
PAW double counting = 61876.27558639 -60254.95872515
entropy T*S EENTRO = -0.00199205
eigenvalues EBANDS = -2411.84505287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.72660970 eV
energy without entropy = -380.72461764 energy(sigma->0) = -380.72594568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) :-0.3097868E+01 (-0.8921165E-01)
number of electron 674.0000011 magnetization 51.3661048
augmentation part 200.5833649 magnetization 35.3512219
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.016819 electrons x Angstroem
Tr[quadrupol] -14315.124804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.088891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10024E+01 rms(broyden)= 0.10024E+01
rms(prec ) = 0.10413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7379
2.0961 1.0653 1.0653 0.9210 0.5275 0.1069 0.3359 0.2986 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56343845
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405149.99741465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.67505342
PAW double counting = 61948.46637245 -60326.73329561
entropy T*S EENTRO = -0.00676440
eigenvalues EBANDS = -2366.26056318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.82447797 eV
energy without entropy = -383.81771358 energy(sigma->0) = -383.82222317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3245151E+01 (-0.6578720E-01)
number of electron 674.0000011 magnetization 48.9389279
augmentation part 200.4156114 magnetization 33.1135457
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.027525 electrons x Angstroem
Tr[quadrupol] -14316.214618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.145470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86781E+00 rms(broyden)= 0.86779E+00
rms(prec ) = 0.92876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
2.1438 1.1128 1.1128 0.9898 0.5731 0.1069 0.3657 0.3071 0.3071 0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79778569
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405189.90897418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.39911995
PAW double counting = 62005.63423855 -60384.04247230
entropy T*S EENTRO = -0.00478042
eigenvalues EBANDS = -2327.41324221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.06962938 eV
energy without entropy = -387.06484896 energy(sigma->0) = -387.06803591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.3094440E+01 (-0.6521503E-01)
number of electron 674.0000010 magnetization 44.6113800
augmentation part 200.3024978 magnetization 29.2119214
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.033296 electrons x Angstroem
Tr[quadrupol] -14316.957569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 0.275310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67670E+00 rms(broyden)= 0.67668E+00
rms(prec ) = 0.71473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7780
1.9542 1.9542 1.0952 0.8248 0.8248 0.6667 0.1069 0.3256 0.3117 0.2808
0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92761529
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405215.86210539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.39447905
PAW double counting = 61987.94331924 -60366.33359047
entropy T*S EENTRO = -0.00799067
eigenvalues EBANDS = -2302.69449228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.16406968 eV
energy without entropy = -390.15607901 energy(sigma->0) = -390.16140612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12088
total energy-change (2. order) :-0.5857474E+01 (-0.2081938E+00)
number of electron 674.0000010 magnetization 40.1907911
augmentation part 200.1574108 magnetization 26.1034365
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.043625 electrons x Angstroem
Tr[quadrupol] -14317.768040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 0.029763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71896E+00 rms(broyden)= 0.71893E+00
rms(prec ) = 0.76770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8265
2.4542 2.4542 0.9984 0.8738 0.8738 0.6944 0.1069 0.3539 0.3187 0.3187
0.2585 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68204533
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405241.25815352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.02317695
PAW double counting = 61817.38134698 -60194.54941967
entropy T*S EENTRO = -0.01054864
eigenvalues EBANDS = -2280.75868692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.02154394 eV
energy without entropy = -396.01099531 energy(sigma->0) = -396.01802773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12022
total energy-change (2. order) :-0.4491879E+01 (-0.1970238E+00)
number of electron 674.0000010 magnetization 37.4389975
augmentation part 200.1101074 magnetization 24.9029244
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.121894 electrons x Angstroem
Tr[quadrupol] -14317.991174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000435 eV
added-field ion interaction -3.553700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68029E+00 rms(broyden)= 0.68028E+00
rms(prec ) = 0.76764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8183
2.5979 2.5979 0.8975 0.8975 0.8407 0.8407 0.1069 0.3929 0.3929 0.3027
0.3027 0.2569 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09820268
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405251.31536008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.46519299
PAW double counting = 61628.60060358 -60004.21632035
entropy T*S EENTRO = -0.01631579
eigenvalues EBANDS = -2270.59812147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.51342289 eV
energy without entropy = -400.49710710 energy(sigma->0) = -400.50798430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.2772334E+01 (-0.8283426E-01)
number of electron 674.0000010 magnetization 34.5667626
augmentation part 200.1106492 magnetization 23.2946105
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.126861 electrons x Angstroem
Tr[quadrupol] -14317.991086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction -5.591067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64852E+00 rms(broyden)= 0.64851E+00
rms(prec ) = 0.70811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8077
2.7492 2.6602 0.9657 0.9657 0.7801 0.7801 0.4725 0.4725 0.1069 0.3087
0.3087 0.2884 0.2113 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06079982
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405246.96274710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.54956078
PAW double counting = 61561.11900245 -59936.17830196
entropy T*S EENTRO = -0.02087885
eigenvalues EBANDS = -2274.32188785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.28575715 eV
energy without entropy = -403.26487830 energy(sigma->0) = -403.27879753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11534
total energy-change (2. order) :-0.2381691E+01 (-0.7166807E-01)
number of electron 674.0000010 magnetization 29.8776202
augmentation part 200.0777155 magnetization 19.7310488
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.113616 electrons x Angstroem
Tr[quadrupol] -14318.071061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -5.007322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57642E+00 rms(broyden)= 0.57641E+00
rms(prec ) = 0.61845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8790
3.8468 2.3031 1.1837 1.1837 0.7537 0.7537 0.7044 0.7044 0.1069 0.3465
0.3145 0.3145 0.2580 0.2123 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.64463789
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405241.24718364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.76996779
PAW double counting = 61533.41950934 -59908.42134297
entropy T*S EENTRO = -0.01285313
eigenvalues EBANDS = -2281.28887903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.66744820 eV
energy without entropy = -405.65459507 energy(sigma->0) = -405.66316382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12412
total energy-change (2. order) :-0.3171270E+01 (-0.1275121E+00)
number of electron 674.0000010 magnetization 23.4952252
augmentation part 200.0443595 magnetization 14.8486649
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.111994 electrons x Angstroem
Tr[quadrupol] -14318.114694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction -5.269997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49672E+00 rms(broyden)= 0.49671E+00
rms(prec ) = 0.55434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0686
6.8058 2.1162 1.4233 1.4233 0.8439 0.8439 0.8422 0.5368 0.5368 0.1069
0.3295 0.3295 0.2961 0.2590 0.2111 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.38197401
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405230.12460506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.10826406
PAW double counting = 61548.75631445 -59924.55147998
entropy T*S EENTRO = -0.01508709
eigenvalues EBANDS = -2291.86279370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.83871777 eV
energy without entropy = -408.82363068 energy(sigma->0) = -408.83368874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13030
total energy-change (2. order) :-0.3194879E+01 (-0.1756300E+00)
number of electron 674.0000010 magnetization 21.0917816
augmentation part 200.0486437 magnetization 15.4678606
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.077395 electrons x Angstroem
Tr[quadrupol] -14318.068540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction -3.180059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58433E+00 rms(broyden)= 0.58431E+00
rms(prec ) = 0.62956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
7.5198 2.1295 1.4966 1.4966 0.8692 0.8692 0.8098 0.5577 0.5577 0.1069
0.3344 0.3344 0.2891 0.2625 0.2104 0.1996 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47210380
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405205.53537009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.30619308
PAW double counting = 61552.63020698 -59929.38887241
entropy T*S EENTRO = -0.02938070
eigenvalues EBANDS = -2317.95717267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03359646 eV
energy without entropy = -412.00421576 energy(sigma->0) = -412.02380289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10780
total energy-change (2. order) :-0.1358813E+01 (-0.2000132E-01)
number of electron 674.0000010 magnetization 21.3323361
augmentation part 200.0483685 magnetization 16.9023536
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.058313 electrons x Angstroem
Tr[quadrupol] -14317.809255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -2.222033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57426E+00 rms(broyden)= 0.57426E+00
rms(prec ) = 0.61432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
7.3872 2.1132 1.4759 1.4759 0.8587 0.8587 0.8161 0.5648 0.5648 0.2326
0.1069 0.3359 0.3359 0.2874 0.2680 0.2342 0.2117 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.43020567
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405188.91241087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92958327
PAW double counting = 61529.85516403 -59906.76419757
entropy T*S EENTRO = -0.02344553
eigenvalues EBANDS = -2335.37600418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39240964 eV
energy without entropy = -413.36896411 energy(sigma->0) = -413.38459446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10686
total energy-change (2. order) :-0.1564565E+00 (-0.1981783E-02)
number of electron 674.0000010 magnetization 22.3878887
augmentation part 200.0518548 magnetization 17.8317751
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.059527 electrons x Angstroem
Tr[quadrupol] -14317.832683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -2.268285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57209E+00 rms(broyden)= 0.57209E+00
rms(prec ) = 0.61175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9859
7.2992 2.1119 1.4689 1.4689 0.8553 0.8553 0.5846 0.8140 0.5693 0.5693
0.1069 0.3376 0.3376 0.2802 0.2751 0.2311 0.2121 0.1868 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38394910
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405190.64805401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.77970554
PAW double counting = 61532.43017324 -59909.33212124
entropy T*S EENTRO = -0.02464048
eigenvalues EBANDS = -2333.60657378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54886610 eV
energy without entropy = -413.52422562 energy(sigma->0) = -413.54065261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10381
total energy-change (2. order) : 0.2072585E+00 (-0.2107978E-02)
number of electron 674.0000010 magnetization 22.9671877
augmentation part 200.0499719 magnetization 17.8188907
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.059190 electrons x Angstroem
Tr[quadrupol] -14317.954878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -2.255442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54596E+00 rms(broyden)= 0.54596E+00
rms(prec ) = 0.57752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9653
7.2108 2.1174 1.4726 1.4726 0.9659 0.8575 0.8575 0.8053 0.5651 0.5651
0.1069 0.3364 0.3364 0.2407 0.2407 0.2868 0.2640 0.1881 0.2083 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.39679305
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405196.88028304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00755129
PAW double counting = 61537.56479849 -59914.37019141
entropy T*S EENTRO = -0.02912274
eigenvalues EBANDS = -2327.49984882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.34160763 eV
energy without entropy = -413.31248489 energy(sigma->0) = -413.33190005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) : 0.1802409E-01 (-0.6058263E-03)
number of electron 674.0000010 magnetization 26.9105911
augmentation part 200.0446739 magnetization 21.4414457
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.059706 electrons x Angstroem
Tr[quadrupol] -14317.986551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -2.275108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53456E+00 rms(broyden)= 0.53456E+00
rms(prec ) = 0.56624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
6.9672 3.1356 2.1053 1.5235 1.5235 0.8721 0.8721 0.7206 0.5541 0.5541
0.5422 0.5422 0.1069 0.3337 0.3337 0.2864 0.2810 0.2520 0.2114 0.1903
0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.37712506
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405198.73003219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.04127978
PAW double counting = 61539.19004474 -59915.96753159
entropy T*S EENTRO = -0.03022193
eigenvalues EBANDS = -2325.67294296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.32358355 eV
energy without entropy = -413.29336162 energy(sigma->0) = -413.31350957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14185
total energy-change (2. order) : 0.2249830E+00 (-0.9473188E-02)
number of electron 674.0000010 magnetization 31.1900463
augmentation part 200.0629920 magnetization 23.4776495
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.066381 electrons x Angstroem
Tr[quadrupol] -14318.026222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction -2.529434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48870E+00 rms(broyden)= 0.48869E+00
rms(prec ) = 0.52580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
7.3698 5.5277 1.9356 1.6332 1.6332 0.9050 0.9050 0.7222 0.7222 0.7242
0.6285 0.6285 0.1069 0.3464 0.3464 0.3026 0.3026 0.2577 0.2564 0.2113
0.1908 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12277450
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405203.56456007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45616908
PAW double counting = 61565.96199272 -59942.93463202
entropy T*S EENTRO = -0.02001552
eigenvalues EBANDS = -2320.58902479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09860057 eV
energy without entropy = -413.07858505 energy(sigma->0) = -413.09192873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15554
total energy-change (2. order) : 0.2377163E+00 (-0.2128791E-01)
number of electron 674.0000010 magnetization 34.5696646
augmentation part 200.1230387 magnetization 25.1149741
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.060835 electrons x Angstroem
Tr[quadrupol] -14317.692407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -2.318108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57328E+00 rms(broyden)= 0.57327E+00
rms(prec ) = 0.59343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
7.0444 7.0610 1.7992 1.7992 1.6450 0.9425 0.9425 0.7560 0.7560 0.7441
0.6226 0.6226 0.1069 0.3493 0.3493 0.3012 0.3012 0.2603 0.2603 0.2111
0.2139 0.1906 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33412191
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405189.22959652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.08299025
PAW double counting = 61616.94540443 -59994.53631025
entropy T*S EENTRO = -0.00886238
eigenvalues EBANDS = -2334.91732728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86088429 eV
energy without entropy = -412.85202191 energy(sigma->0) = -412.85793017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13293
total energy-change (2. order) : 0.4270069E+00 (-0.4641948E-02)
number of electron 674.0000010 magnetization 26.3468544
augmentation part 200.1359114 magnetization 16.2912863
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.064471 electrons x Angstroem
Tr[quadrupol] -14317.560799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -2.456664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72725E+00 rms(broyden)= 0.72725E+00
rms(prec ) = 0.74393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
8.2489 3.9594 1.9610 1.6202 1.6202 0.7941 0.8994 0.8994 0.7569 0.7569
0.6990 0.6372 0.6372 0.1069 0.3553 0.3553 0.3100 0.3100 0.2842 0.2572
0.2473 0.2113 0.1908 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19555214
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405185.30687649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75117858
PAW double counting = 61654.88432621 -60032.81163591
entropy T*S EENTRO = 0.00064854
eigenvalues EBANDS = -2338.61576599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.43387737 eV
energy without entropy = -412.43452591 energy(sigma->0) = -412.43409355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15393
total energy-change (2. order) :-0.1421708E+01 (-0.2149880E-01)
number of electron 674.0000010 magnetization 20.0332908
augmentation part 200.1151896 magnetization 12.0858744
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.036971 electrons x Angstroem
Tr[quadrupol] -14317.535326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -1.298485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48190E+00 rms(broyden)= 0.48189E+00
rms(prec ) = 0.49559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
10.3701 2.4174 2.4174 1.9789 1.6531 1.6531 0.8663 0.8663 0.8908 0.8908
0.6386 0.6158 0.6158 0.4741 0.1069 0.3558 0.3198 0.3198 0.2981 0.2609
0.2545 0.2113 0.2218 0.1908 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.35381231
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405177.66267098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81329632
PAW double counting = 61572.30630638 -59949.62929879
entropy T*S EENTRO = -0.01364376
eigenvalues EBANDS = -2347.49208202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85558501 eV
energy without entropy = -413.84194125 energy(sigma->0) = -413.85103709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15709
total energy-change (2. order) :-0.2196695E+00 (-0.1957089E-01)
number of electron 674.0000010 magnetization 12.6780653
augmentation part 200.0808820 magnetization 7.8086138
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.005997 electrons x Angstroem
Tr[quadrupol] -14317.101866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.210620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53654E+00 rms(broyden)= 0.53651E+00
rms(prec ) = 0.54186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
13.5884 2.7270 2.7270 1.9522 1.7557 1.7557 1.0120 1.0120 0.8304 0.8304
0.5866 0.5866 0.5730 0.5730 0.1069 0.3874 0.3322 0.3322 0.2962 0.2962
0.2558 0.2539 0.2113 0.1764 0.1908 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44171632
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405155.97657626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24466888
PAW double counting = 61532.40195350 -59909.66884365
entropy T*S EENTRO = -0.03042843
eigenvalues EBANDS = -2369.95644038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07525449 eV
energy without entropy = -414.04482605 energy(sigma->0) = -414.06511168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15647
total energy-change (2. order) :-0.8291829E+00 (-0.2207666E-01)
number of electron 674.0000010 magnetization 5.6627029
augmentation part 200.0684935 magnetization 3.7592581
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.042254 electrons x Angstroem
Tr[quadrupol] -14316.212003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 1.231886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49592E+00 rms(broyden)= 0.49589E+00
rms(prec ) = 0.50128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
16.0001 2.7795 2.7795 1.9774 1.7489 1.7489 1.0505 1.0505 0.8185 0.8185
0.6217 0.6217 0.5161 0.5161 0.4288 0.1069 0.3404 0.3404 0.2944 0.2944
0.2634 0.2634 0.2457 0.2113 0.1761 0.1910 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88417149
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405119.43226451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03846678
PAW double counting = 61515.76769133 -59893.56983872
entropy T*S EENTRO = 0.00909031
eigenvalues EBANDS = -2407.07044962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90443741 eV
energy without entropy = -414.91352772 energy(sigma->0) = -414.90746751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14799
total energy-change (2. order) :-0.8373465E+00 (-0.1473902E-01)
number of electron 674.0000010 magnetization 5.0496032
augmentation part 200.1143775 magnetization 4.1029312
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.075241 electrons x Angstroem
Tr[quadrupol] -14315.534338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction 1.969106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23730E+00 rms(broyden)= 0.23729E+00
rms(prec ) = 0.25504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
16.0704 2.7888 2.7888 1.9739 1.7406 1.7406 1.0495 1.0495 0.8160 0.8160
0.6176 0.6176 0.5357 0.5357 0.4048 0.1069 0.3338 0.3338 0.2925 0.2925
0.2544 0.2544 0.2198 0.2198 0.2113 0.1907 0.1832 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.62127835
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405090.46843872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98094908
PAW double counting = 61490.37206331 -59868.51168199
entropy T*S EENTRO = 0.00826209
eigenvalues EBANDS = -2436.21291160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74178394 eV
energy without entropy = -415.75004603 energy(sigma->0) = -415.74453797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10479
total energy-change (2. order) :-0.6277174E-01 (-0.4565223E-03)
number of electron 674.0000010 magnetization 5.2725615
augmentation part 200.1220463 magnetization 4.4639326
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.076476 electrons x Angstroem
Tr[quadrupol] -14315.387358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction 1.773248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21114E+00 rms(broyden)= 0.21113E+00
rms(prec ) = 0.22820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
16.2407 2.9165 2.9165 1.8719 1.7883 1.7883 1.0277 1.0277 0.7884 0.7884
0.6862 0.6862 0.6085 0.6085 0.5692 0.5692 0.1069 0.4086 0.3410 0.3410
0.3013 0.3013 0.2773 0.2573 0.2507 0.2113 0.1908 0.1763 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42541474
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405085.51059296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89746320
PAW double counting = 61493.72260136 -59871.89607839
entropy T*S EENTRO = 0.00594432
eigenvalues EBANDS = -2440.91800348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80455568 eV
energy without entropy = -415.81050000 energy(sigma->0) = -415.80653712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11037
total energy-change (2. order) :-0.7579669E-01 (-0.8354393E-03)
number of electron 674.0000010 magnetization 3.9402915
augmentation part 200.1307544 magnetization 3.1323108
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.077197 electrons x Angstroem
Tr[quadrupol] -14315.112104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction 1.559626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20702E+00 rms(broyden)= 0.20702E+00
rms(prec ) = 0.22702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
18.5175 2.8864 2.8864 2.0199 2.0199 1.5760 1.3068 1.3068 0.8627 0.8627
0.7642 0.7642 0.5891 0.5891 0.5160 0.5160 0.5292 0.1069 0.3481 0.3481
0.3075 0.3075 0.2931 0.2580 0.2510 0.2113 0.1763 0.1907 0.1982 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.21178958
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405076.98390991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79418812
PAW double counting = 61516.78354678 -59895.08975300
entropy T*S EENTRO = 0.00619774
eigenvalues EBANDS = -2449.07110722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88035237 eV
energy without entropy = -415.88655011 energy(sigma->0) = -415.88241828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12979
total energy-change (2. order) :-0.2177442E+00 (-0.2448722E-02)
number of electron 674.0000010 magnetization 1.3646365
augmentation part 200.1651448 magnetization 0.8978155
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.095680 electrons x Angstroem
Tr[quadrupol] -14314.287843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction 1.362099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15729E+00 rms(broyden)= 0.15729E+00
rms(prec ) = 0.17750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
21.6463 2.6561 2.6561 2.2983 2.2983 1.4468 1.4468 1.4375 0.8761 0.8761
0.7435 0.7435 0.6384 0.5807 0.5807 0.5335 0.5335 0.1069 0.3872 0.3423
0.3423 0.3064 0.3064 0.2838 0.2568 0.2517 0.2113 0.1908 0.1868 0.1762
0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01416923
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405048.25612479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40195438
PAW double counting = 61561.60077038 -59940.37052954
entropy T*S EENTRO = 0.00246160
eigenvalues EBANDS = -2476.95949335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09809655 eV
energy without entropy = -416.10055815 energy(sigma->0) = -416.09891709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13077
total energy-change (2. order) :-0.1387896E+00 (-0.2749411E-02)
number of electron 674.0000010 magnetization -0.0614104
augmentation part 200.2151323 magnetization 0.0329463
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.121848 electrons x Angstroem
Tr[quadrupol] -14313.508721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000434 eV
added-field ion interaction 1.007518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13522E+00 rms(broyden)= 0.13521E+00
rms(prec ) = 0.14674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
22.8531 2.5863 2.5863 2.4546 2.4546 1.4941 1.3920 1.3920 0.9496 0.9496
0.7879 0.7879 0.6491 0.6380 0.6380 0.5313 0.4803 0.4803 0.1069 0.3485
0.3313 0.3313 0.3025 0.3025 0.2583 0.2583 0.2498 0.2113 0.1908 0.1863
0.1763 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65942096
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405019.63127474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06191049
PAW double counting = 61575.12092313 -59954.22486486
entropy T*S EENTRO = 0.00029721
eigenvalues EBANDS = -2504.69199388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23688615 eV
energy without entropy = -416.23718335 energy(sigma->0) = -416.23698521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11752
total energy-change (2. order) :-0.1556685E+00 (-0.1218128E-02)
number of electron 674.0000010 magnetization 0.4461376
augmentation part 200.2254794 magnetization 0.8193858
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.157034 electrons x Angstroem
Tr[quadrupol] -14313.350667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000721 eV
added-field ion interaction 6.920870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13158E+00 rms(broyden)= 0.13158E+00
rms(prec ) = 0.13352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
22.6227 2.6356 2.6356 2.5713 2.5713 1.5458 1.3576 1.3576 0.9859 0.9859
0.8162 0.8162 0.7539 0.6326 0.6326 0.6076 0.4748 0.4748 0.1069 0.3754
0.3390 0.3390 0.3028 0.3028 0.2803 0.2803 0.2565 0.2515 0.2113 0.1908
0.1865 0.1763 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.57248620
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -405004.26457262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82046772
PAW double counting = 61573.39320753 -59952.49881829
entropy T*S EENTRO = 0.00321007
eigenvalues EBANDS = -2525.88723083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39255467 eV
energy without entropy = -416.39576475 energy(sigma->0) = -416.39362470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) :-0.2420959E+00 (-0.1310721E-02)
number of electron 674.0000010 magnetization 0.9219868
augmentation part 200.2173467 magnetization 1.1794922
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.165894 electrons x Angstroem
Tr[quadrupol] -14313.111468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000805 eV
added-field ion interaction 9.786153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89860E-01 rms(broyden)= 0.89859E-01
rms(prec ) = 0.93290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
22.6577 2.6620 2.6620 2.6577 2.6577 1.5575 1.3902 1.3902 1.0875 0.8975
0.8975 0.8390 0.8390 0.6480 0.6480 0.5954 0.4936 0.4936 0.4912 0.1069
0.3552 0.3552 0.3140 0.3140 0.2993 0.2817 0.2561 0.2519 0.2113 0.2378
0.1908 0.1864 0.1763 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.43768549
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404993.50008473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55430772
PAW double counting = 61584.89224249 -59963.89025231
entropy T*S EENTRO = 0.00092992
eigenvalues EBANDS = -2539.59817471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63465059 eV
energy without entropy = -416.63558051 energy(sigma->0) = -416.63496056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11789
total energy-change (2. order) :-0.6372431E-01 (-0.1447792E-02)
number of electron 674.0000010 magnetization 0.6197485
augmentation part 200.2126734 magnetization 0.7618784
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.162414 electrons x Angstroem
Tr[quadrupol] -14312.809560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000772 eV
added-field ion interaction 10.550061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85202E-01 rms(broyden)= 0.85201E-01
rms(prec ) = 0.89799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
23.0869 2.6493 2.6493 2.6296 2.6296 1.5042 1.5042 1.2874 1.2874 0.9097
0.9097 0.8477 0.8477 0.6791 0.6791 0.5817 0.5817 0.4871 0.4871 0.1069
0.3581 0.3581 0.3198 0.3198 0.2972 0.2972 0.2625 0.2578 0.2509 0.2113
0.1908 0.1763 0.1864 0.1849 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.20162665
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404984.13308789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48615884
PAW double counting = 61586.25411242 -59965.07489423
entropy T*S EENTRO = -0.00057038
eigenvalues EBANDS = -2549.90041586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69837490 eV
energy without entropy = -416.69780452 energy(sigma->0) = -416.69818477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11261
total energy-change (2. order) :-0.9093741E-01 (-0.8224892E-03)
number of electron 674.0000010 magnetization 0.0470781
augmentation part 200.2139288 magnetization 0.2247489
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.158315 electrons x Angstroem
Tr[quadrupol] -14312.556759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000733 eV
added-field ion interaction 10.283768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60395E-01 rms(broyden)= 0.60394E-01
rms(prec ) = 0.62491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
23.4687 2.6382 2.6382 2.5438 2.5438 2.2180 1.4819 1.1615 1.1615 0.9991
0.9991 0.8208 0.8208 0.7048 0.7048 0.5802 0.5735 0.5735 0.4945 0.4945
0.1069 0.3639 0.3409 0.3409 0.3057 0.3057 0.2876 0.2574 0.2566 0.2503
0.2113 0.1908 0.1865 0.1763 0.1723 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.93537231
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404976.63988952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39390657
PAW double counting = 61573.22458632 -59951.84557529
entropy T*S EENTRO = -0.00025073
eigenvalues EBANDS = -2557.32615752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78931231 eV
energy without entropy = -416.78906158 energy(sigma->0) = -416.78922873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11078
total energy-change (2. order) :-0.1138643E+00 (-0.5681855E-03)
number of electron 674.0000010 magnetization -0.1294399
augmentation part 200.2144768 magnetization 0.1403642
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.157046 electrons x Angstroem
Tr[quadrupol] -14312.395690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000722 eV
added-field ion interaction 10.201357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61899E-01 rms(broyden)= 0.61898E-01
rms(prec ) = 0.67062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
23.4803 3.3069 2.6455 2.6455 2.6200 2.6200 1.4297 1.2887 1.2887 1.0227
1.0227 0.8235 0.8235 0.7423 0.7423 0.6083 0.6083 0.6106 0.4914 0.4914
0.1069 0.3710 0.3554 0.3280 0.3280 0.3006 0.3006 0.2760 0.2113 0.2576
0.2511 0.2456 0.1908 0.1865 0.1763 0.1716 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.85297304
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404971.74499998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29053530
PAW double counting = 61558.35182666 -59936.80423765
entropy T*S EENTRO = 0.00057843
eigenvalues EBANDS = -2562.31854801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90317665 eV
energy without entropy = -416.90375509 energy(sigma->0) = -416.90336946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12747
total energy-change (2. order) :-0.7540725E-01 (-0.2227667E-02)
number of electron 674.0000010 magnetization 0.1423768
augmentation part 200.2022565 magnetization 0.3828278
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.138767 electrons x Angstroem
Tr[quadrupol] -14311.933698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000563 eV
added-field ion interaction 8.599949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64418E-01 rms(broyden)= 0.64417E-01
rms(prec ) = 0.69904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
23.3852 3.9661 2.6477 2.6477 2.5785 2.5785 1.4360 1.3514 1.3514 1.0468
1.0468 0.8352 0.8352 0.7654 0.7654 0.6534 0.6534 0.4914 0.4914 0.5432
0.5432 0.1069 0.3725 0.3411 0.3411 0.3052 0.3052 0.3004 0.2113 0.2704
0.2572 0.2512 0.2412 0.1908 0.1865 0.1763 0.1716 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.25172338
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404960.58467718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23448134
PAW double counting = 61549.04534676 -59927.23288433
entropy T*S EENTRO = 0.00086783
eigenvalues EBANDS = -2572.16213724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97858391 eV
energy without entropy = -416.97945174 energy(sigma->0) = -416.97887318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11784
total energy-change (2. order) :-0.4152537E-01 (-0.8414610E-03)
number of electron 674.0000010 magnetization 0.2160466
augmentation part 200.1999703 magnetization 0.3505520
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.123112 electrons x Angstroem
Tr[quadrupol] -14311.637360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction 6.895138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48901E-01 rms(broyden)= 0.48900E-01
rms(prec ) = 0.52560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4457
23.4102 4.7113 2.6461 2.6461 2.5260 2.5260 1.6759 1.2643 1.2643 1.1155
1.1155 0.8302 0.8302 0.8455 0.8455 0.8081 0.6555 0.5710 0.5710 0.4887
0.4887 0.1069 0.3736 0.3537 0.3537 0.3209 0.3209 0.2991 0.2991 0.2113
0.2662 0.2579 0.2506 0.2418 0.1908 0.1865 0.1763 0.1716 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.54703275
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404953.90483648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18694937
PAW double counting = 61551.71281428 -59929.88413121
entropy T*S EENTRO = 0.00016098
eigenvalues EBANDS = -2577.14679451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02010928 eV
energy without entropy = -417.02027025 energy(sigma->0) = -417.02016293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11958
total energy-change (2. order) :-0.7665050E-01 (-0.8646453E-03)
number of electron 674.0000010 magnetization 0.1545411
augmentation part 200.2078179 magnetization 0.2070466
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.109576 electrons x Angstroem
Tr[quadrupol] -14311.292502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction 5.483150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32961E-01 rms(broyden)= 0.32960E-01
rms(prec ) = 0.35943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
23.4189 5.8764 2.6433 2.6433 2.5840 2.5840 2.0836 1.1903 1.1903 1.1069
1.1069 0.9394 0.9070 0.9070 0.8244 0.8244 0.6155 0.6155 0.6074 0.4893
0.4893 0.5287 0.1069 0.3880 0.3550 0.3330 0.3330 0.3039 0.3039 0.2907
0.2113 0.2665 0.2574 0.2508 0.2401 0.1908 0.1865 0.1763 0.1716 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.13513666
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404944.19647859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07230405
PAW double counting = 61557.26388408 -59935.55695483
entropy T*S EENTRO = 0.00016841
eigenvalues EBANDS = -2585.28351508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09675977 eV
energy without entropy = -417.09692818 energy(sigma->0) = -417.09681591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11363
total energy-change (2. order) :-0.6299543E-01 (-0.3729304E-03)
number of electron 674.0000010 magnetization 0.1083723
augmentation part 200.2138170 magnetization 0.1405692
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.100370 electrons x Angstroem
Tr[quadrupol] -14311.093000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000295 eV
added-field ion interaction 4.723023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21790E-01 rms(broyden)= 0.21790E-01
rms(prec ) = 0.23299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
23.4199 7.5733 2.6434 2.6434 2.6300 2.6300 2.2162 1.2231 1.2231 1.0789
1.0789 1.0078 1.0078 0.9191 0.8266 0.8266 0.6868 0.6868 0.5803 0.5803
0.4898 0.4898 0.1069 0.4075 0.3560 0.3411 0.3411 0.3036 0.3036 0.3043
0.2811 0.2113 0.2584 0.2584 0.2508 0.2404 0.1908 0.1865 0.1763 0.1716
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.37506603
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404938.42230628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98241521
PAW double counting = 61563.55709186 -59941.96368145
entropy T*S EENTRO = 0.00001255
eigenvalues EBANDS = -2590.15704868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15975520 eV
energy without entropy = -417.15976776 energy(sigma->0) = -417.15975939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.7485188E-01 (-0.2048888E-03)
number of electron 674.0000010 magnetization 0.0176527
augmentation part 200.2153141 magnetization 0.0343092
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.089324 electrons x Angstroem
Tr[quadrupol] -14310.932521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000233 eV
added-field ion interaction 3.936701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13240E-01 rms(broyden)= 0.13239E-01
rms(prec ) = 0.15066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
23.5570 8.6844 2.6469 2.6469 2.6117 2.6117 2.1317 1.3740 1.1791 1.1791
1.1560 1.1560 0.9557 0.9557 0.8262 0.8262 0.7321 0.7321 0.6025 0.6025
0.4895 0.4895 0.5085 0.1069 0.3781 0.3429 0.3429 0.3356 0.3046 0.3046
0.3024 0.2113 0.2674 0.2577 0.2511 0.2511 0.2389 0.1908 0.1865 0.1763
0.1716 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.58880541
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404934.34282011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89249149
PAW double counting = 61569.67953853 -59948.16857667
entropy T*S EENTRO = -0.00032283
eigenvalues EBANDS = -2593.35241845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23460708 eV
energy without entropy = -417.23428425 energy(sigma->0) = -417.23449947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10549
total energy-change (2. order) :-0.5905104E-01 (-0.4797192E-04)
number of electron 674.0000010 magnetization -0.0481712
augmentation part 200.2127850 magnetization -0.0279659
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.082044 electrons x Angstroem
Tr[quadrupol] -14310.889625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction 3.371098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89673E-02 rms(broyden)= 0.89669E-02
rms(prec ) = 0.96979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5290
23.5840 9.9348 2.6472 2.6472 2.5481 2.5481 2.0513 2.0513 1.1861 1.1861
1.1408 1.1408 0.9537 0.9537 0.8264 0.8264 0.7550 0.7550 0.6424 0.6424
0.4895 0.4895 0.5460 0.1069 0.4287 0.3713 0.3547 0.3346 0.3346 0.3049
0.3049 0.2950 0.2113 0.2685 0.2573 0.2510 0.2458 0.2392 0.1908 0.1865
0.1763 0.1716 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.02323834
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404933.91884208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84130593
PAW double counting = 61568.42169885 -59946.90426290
entropy T*S EENTRO = -0.00032428
eigenvalues EBANDS = -2593.22516753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29365812 eV
energy without entropy = -417.29333384 energy(sigma->0) = -417.29355003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10650
total energy-change (2. order) :-0.4418894E-01 (-0.2952923E-04)
number of electron 674.0000010 magnetization -0.0504079
augmentation part 200.2111943 magnetization -0.0273787
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.075052 electrons x Angstroem
Tr[quadrupol] -14310.871832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction 2.859861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91531E-02 rms(broyden)= 0.91527E-02
rms(prec ) = 0.10288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
23.4489 11.0419 2.6465 2.6465 2.5935 2.5935 2.2924 1.7001 1.2431 1.1666
1.1666 1.1794 1.1794 0.9077 0.9077 0.8262 0.8262 0.7025 0.7025 0.5929
0.5929 0.4895 0.4895 0.5496 0.1069 0.3798 0.3506 0.3506 0.3386 0.3242
0.3035 0.3035 0.2950 0.2113 0.2670 0.2575 0.2507 0.2450 0.2381 0.1908
0.1865 0.1763 0.1716 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51203417
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404934.17251009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80759767
PAW double counting = 61566.58421376 -59945.05441777
entropy T*S EENTRO = -0.00030707
eigenvalues EBANDS = -2592.48315327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33784706 eV
energy without entropy = -417.33753999 energy(sigma->0) = -417.33774470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9679
total energy-change (2. order) :-0.1449711E-01 (-0.1192593E-04)
number of electron 674.0000010 magnetization -0.0512840
augmentation part 200.2126374 magnetization -0.0284301
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.069576 electrons x Angstroem
Tr[quadrupol] -14310.850089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 2.443608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54360E-02 rms(broyden)= 0.54357E-02
rms(prec ) = 0.57699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5715
23.0977 11.4816 2.6390 2.6390 2.4176 2.4176 1.8407 1.8407 1.1935 1.1935
0.8971 0.8971 0.7929 0.7929 0.6727 0.6727 0.4671 0.4671 0.5280 0.5280
0.5108 0.3712 0.3712 0.3567 0.3567 0.1530 0.3075 0.3017 0.2924 0.1662
0.1715 0.1771 0.2117 0.1865 0.1907 0.2682 0.2562 0.2515 0.2380 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09580451
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404934.01041568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79247604
PAW double counting = 61568.26087058 -59946.75421887
entropy T*S EENTRO = -0.00037106
eigenvalues EBANDS = -2592.20518522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35234417 eV
energy without entropy = -417.35197310 energy(sigma->0) = -417.35222048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8705
total energy-change (2. order) :-0.3892001E-02 (-0.5362667E-05)
number of electron 674.0000010 magnetization -0.0715786
augmentation part 200.2118485 magnetization -0.0502344
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.065131 electrons x Angstroem
Tr[quadrupol] -14310.864388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction 2.287506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44546E-02 rms(broyden)= 0.44543E-02
rms(prec ) = 0.51404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
23.2920 11.7112 2.6332 2.6332 2.5369 2.5369 1.9443 1.4964 1.4964 0.9190
0.9190 1.0086 0.8537 0.8537 0.6932 0.6932 0.6163 0.4685 0.4685 0.5310
0.5310 0.3806 0.3806 0.3635 0.3635 0.3294 0.1641 0.1641 0.1715 0.1771
0.1911 0.1865 0.2118 0.3100 0.2969 0.2849 0.2674 0.2564 0.2513 0.2441
0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93971999
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404934.84142558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79636888
PAW double counting = 61566.94227208 -59945.41822816
entropy T*S EENTRO = -0.00033861
eigenvalues EBANDS = -2591.24330032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35623617 eV
energy without entropy = -417.35589756 energy(sigma->0) = -417.35612330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7648
total energy-change (2. order) :-0.3483426E-02 (-0.2881036E-05)
number of electron 674.0000010 magnetization -0.0538311
augmentation part 200.2119378 magnetization -0.0318648
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.061889 electrons x Angstroem
Tr[quadrupol] -14310.865860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 1.988986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44787E-02 rms(broyden)= 0.44786E-02
rms(prec ) = 0.47631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5528
23.2543 11.8701 2.6240 2.6240 2.5441 2.5441 2.1227 1.5617 1.5617 0.9301
0.9301 0.9229 0.9229 0.9042 0.7361 0.6799 0.6799 0.4673 0.4673 0.6110
0.5384 0.5384 0.1471 0.3756 0.3756 0.3609 0.3609 0.1663 0.1715 0.1767
0.1907 0.1865 0.2116 0.3189 0.3079 0.2975 0.2775 0.2377 0.2655 0.2440
0.2514 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64121160
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404935.30988686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79492514
PAW double counting = 61566.64854317 -59945.13062101
entropy T*S EENTRO = -0.00033827
eigenvalues EBANDS = -2590.47224891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35971959 eV
energy without entropy = -417.35938133 energy(sigma->0) = -417.35960684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7047
total energy-change (2. order) :-0.1354044E-02 (-0.1774512E-05)
number of electron 674.0000010 magnetization -0.0105262
augmentation part 200.2118612 magnetization 0.0057190
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.058784 electrons x Angstroem
Tr[quadrupol] -14310.870985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 1.713793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36294E-02 rms(broyden)= 0.36293E-02
rms(prec ) = 0.39438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
23.2142 11.9884 2.6122 2.6122 2.6124 2.4411 2.4411 1.6061 1.6061 1.0870
1.0870 0.9061 0.9061 0.8327 0.8327 0.6913 0.6913 0.4675 0.4675 0.6067
0.5427 0.5427 0.1408 0.3837 0.3837 0.3661 0.3493 0.3493 0.1664 0.1715
0.1769 0.1906 0.1865 0.2117 0.3084 0.3039 0.2377 0.2441 0.2716 0.2514
0.2565 0.2641 0.2962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.36602968
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404935.92854632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79628189
PAW double counting = 61566.46938230 -59944.95423948
entropy T*S EENTRO = -0.00033117
eigenvalues EBANDS = -2589.57834608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36107364 eV
energy without entropy = -417.36074247 energy(sigma->0) = -417.36096325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6680
total energy-change (2. order) :-0.8625222E-03 (-0.1484326E-05)
number of electron 674.0000010 magnetization 0.0030666
augmentation part 200.2115773 magnetization 0.0085600
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.055772 electrons x Angstroem
Tr[quadrupol] -14310.879033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 1.459585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20560E-02 rms(broyden)= 0.20557E-02
rms(prec ) = 0.24997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
23.2099 12.0491 2.6128 2.6128 3.0115 2.4552 2.4552 1.6060 1.6060 1.2523
1.2523 0.9000 0.9000 0.8343 0.8343 0.6850 0.6850 0.4682 0.4682 0.5700
0.5700 0.5452 0.5452 0.1405 0.3781 0.3781 0.3612 0.3612 0.1664 0.1715
0.1770 0.1906 0.1865 0.2117 0.3204 0.3072 0.2986 0.2844 0.2378 0.2670
0.2439 0.2515 0.2564 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.11183215
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404936.68037276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79895826
PAW double counting = 61566.36627344 -59944.85238954
entropy T*S EENTRO = -0.00035469
eigenvalues EBANDS = -2588.57457856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36193616 eV
energy without entropy = -417.36158147 energy(sigma->0) = -417.36181793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6642
total energy-change (2. order) :-0.8081466E-03 (-0.8553006E-06)
number of electron 674.0000010 magnetization -0.0142629
augmentation part 200.2111469 magnetization -0.0128109
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.053923 electrons x Angstroem
Tr[quadrupol] -14310.882977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 1.250309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14850E-02 rms(broyden)= 0.14846E-02
rms(prec ) = 0.17193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
21.0213 12.0474 3.0767 2.3928 2.3928 2.5329 1.9481 1.3808 1.3808 1.0005
1.0005 0.8994 0.7943 0.7943 0.6805 0.5833 0.5833 0.4960 0.4960 0.5226
0.4078 0.3871 0.3871 0.3471 0.1677 0.1701 0.1719 0.1807 0.1899 0.1873
0.3167 0.3167 0.3000 0.2809 0.2670 0.2373 0.2533 0.2503 0.2426 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.90256167
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404937.24265247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80077359
PAW double counting = 61566.08815616 -59944.57430422
entropy T*S EENTRO = -0.00035461
eigenvalues EBANDS = -2587.80561997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36274431 eV
energy without entropy = -417.36238970 energy(sigma->0) = -417.36262610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6998
total energy-change (2. order) :-0.9281261E-03 (-0.1264696E-05)
number of electron 674.0000010 magnetization -0.0187918
augmentation part 200.2108395 magnetization -0.0136318
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.052559 electrons x Angstroem
Tr[quadrupol] -14310.876268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 0.905047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13298E-02 rms(broyden)= 0.13294E-02
rms(prec ) = 0.14078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
21.0111 12.0530 3.5786 2.3962 2.3962 2.5300 1.8812 1.4832 1.4832 1.0052
0.9332 0.9332 0.8060 0.8060 0.7150 0.6827 0.5825 0.5010 0.5010 0.4868
0.4868 0.3845 0.3845 0.3706 0.1676 0.1703 0.1719 0.1808 0.1898 0.1873
0.3403 0.3153 0.3153 0.2999 0.2797 0.2667 0.2532 0.2503 0.2373 0.2414
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55730391
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404937.71546991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80197355
PAW double counting = 61565.51880859 -59944.00154766
entropy T*S EENTRO = -0.00035130
eigenvalues EBANDS = -2586.99308516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36367243 eV
energy without entropy = -417.36332114 energy(sigma->0) = -417.36355533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5855
total energy-change (2. order) :-0.4178850E-03 (-0.4488063E-06)
number of electron 674.0000010 magnetization -0.0154623
augmentation part 200.2108683 magnetization -0.0097020
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.051719 electrons x Angstroem
Tr[quadrupol] -14310.841778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 0.119027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14997E-02 rms(broyden)= 0.14993E-02
rms(prec ) = 0.16279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5196
21.1786 12.0498 4.0691 2.3876 2.3876 2.5369 2.0588 1.4598 1.4598 1.0696
0.9661 0.9661 0.7813 0.7813 0.7629 0.6817 0.5980 0.5980 0.5002 0.5002
0.4823 0.3808 0.3808 0.3829 0.1629 0.1656 0.1716 0.1779 0.1907 0.1871
0.3442 0.3217 0.3012 0.3012 0.3071 0.2789 0.2665 0.2549 0.2511 0.2370
0.2446 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77128616
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404937.94618790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80251741
PAW double counting = 61565.42450148 -59943.90895656
entropy T*S EENTRO = -0.00035852
eigenvalues EBANDS = -2585.97558794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36409032 eV
energy without entropy = -417.36373180 energy(sigma->0) = -417.36397081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5272
total energy-change (2. order) :-0.2544094E-03 (-0.2873632E-06)
number of electron 674.0000010 magnetization -0.0163541
augmentation part 200.2109777 magnetization -0.0113522
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.051566 electrons x Angstroem
Tr[quadrupol] -14310.828158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -0.189036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98757E-03 rms(broyden)= 0.98702E-03
rms(prec ) = 0.10436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
21.0762 12.0443 4.4171 2.3994 2.3994 2.5204 2.1157 1.8871 1.2486 1.2486
0.9625 0.9625 0.9902 0.7877 0.7877 0.6885 0.6421 0.5845 0.5845 0.4921
0.4921 0.5108 0.3863 0.3735 0.3735 0.1529 0.3364 0.1663 0.1715 0.1759
0.1909 0.1867 0.3184 0.3114 0.2996 0.2178 0.2795 0.2668 0.2580 0.2377
0.2441 0.2441 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46322429
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404938.10578871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80281654
PAW double counting = 61565.39718976 -59943.88236880
entropy T*S EENTRO = -0.00034588
eigenvalues EBANDS = -2585.50776747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36434473 eV
energy without entropy = -417.36399885 energy(sigma->0) = -417.36422943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6001
total energy-change (2. order) :-0.2238308E-03 (-0.3277310E-06)
number of electron 674.0000010 magnetization -0.0141159
augmentation part 200.2109285 magnetization -0.0090722
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.048798 electrons x Angstroem
Tr[quadrupol] -14310.931250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 1.859436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24519E-02 rms(broyden)= 0.24516E-02
rms(prec ) = 0.34717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
21.1283 12.0348 4.8728 2.4176 2.4176 2.5708 2.2806 1.8099 1.2858 1.2858
0.9793 0.9793 0.9902 0.7987 0.7987 0.7313 0.6657 0.5953 0.5953 0.4832
0.4832 0.5494 0.0445 0.4051 0.4051 0.3721 0.3558 0.1665 0.1715 0.1762
0.1867 0.1908 0.2066 0.3330 0.3260 0.3128 0.2971 0.2796 0.2672 0.2578
0.2375 0.2520 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51170381
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404938.21568488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80299103
PAW double counting = 61565.42573360 -59943.91194900
entropy T*S EENTRO = -0.00036027
eigenvalues EBANDS = -2587.44569839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36456856 eV
energy without entropy = -417.36420829 energy(sigma->0) = -417.36444847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4321
total energy-change (2. order) :-0.1853913E-03 (-0.1563486E-06)
number of electron 674.0000010 magnetization -0.0163978
augmentation part 200.2108757 magnetization -0.0121793
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.047095 electrons x Angstroem
Tr[quadrupol] -14310.975279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 2.637666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25882E-02 rms(broyden)= 0.25880E-02
rms(prec ) = 0.37776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
12.2621 6.5353 4.3291 2.0361 2.0361 2.1974 2.1974 1.9867 1.1763 0.9027
0.9027 0.7860 0.7860 0.8820 0.7818 0.6878 0.6180 0.6180 0.6312 0.0090
0.5089 0.4086 0.4086 0.3631 0.3606 0.1663 0.1712 0.1760 0.1868 0.3398
0.3213 0.2049 0.3014 0.2879 0.2797 0.2648 0.2367 0.2411 0.2474 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.28993867
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404938.32849609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80325874
PAW double counting = 61565.39566918 -59943.88198160
entropy T*S EENTRO = -0.00036190
eigenvalues EBANDS = -2588.11147648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36475395 eV
energy without entropy = -417.36439205 energy(sigma->0) = -417.36463332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3134
total energy-change (2. order) : 0.4302809E-04 (-0.3321584E-07)
number of electron 674.0000010 magnetization -0.0166060
augmentation part 200.2108983 magnetization -0.0120111
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.046565 electrons x Angstroem
Tr[quadrupol] -14310.995966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 3.024734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30121E-02 rms(broyden)= 0.30120E-02
rms(prec ) = 0.44081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
12.4697 7.6782 4.5711 1.9193 1.9193 2.2149 2.2149 2.0082 1.1743 0.9139
0.9139 0.7736 0.7736 0.8825 0.8283 0.7200 0.6354 0.6354 0.6491 0.0075
0.5499 0.5033 0.4161 0.4161 0.3716 0.3595 0.3389 0.1663 0.1762 0.1712
0.1868 0.3180 0.2048 0.3004 0.2851 0.2801 0.2646 0.2365 0.2410 0.2474
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.67700867
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404938.31281361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80319354
PAW double counting = 61565.36832519 -59943.85446383
entropy T*S EENTRO = -0.00036323
eigenvalues EBANDS = -2588.51429320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36471092 eV
energy without entropy = -417.36434769 energy(sigma->0) = -417.36458984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2978
total energy-change (2. order) :-0.2871646E-05 (-0.2911525E-07)
number of electron 674.0000010 magnetization -0.0166060
augmentation part 200.2108983 magnetization -0.0120111
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.046079 electrons x Angstroem
Tr[quadrupol] -14311.010168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 3.268126 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92040197
Ewald energy TEWEN = 355074.51806223
-Hartree energ DENC = -404938.31215768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80318967
PAW double counting = 61565.36853244 -59943.85467978
entropy T*S EENTRO = -0.00036506
eigenvalues EBANDS = -2588.75833089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36471379 eV
energy without entropy = -417.36434873 energy(sigma->0) = -417.36459211
--------------------------------------------------------------------------------------------------------
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 -73.9382 2 -73.9295 3 -73.9349 4 -73.9373 5 -73.9320
6 -73.9223 7 -73.9280 8 -73.9266 9 -73.9424 10 -73.9294
11 -73.9396 12 -73.9235 13 -73.9372 14 -73.9428 15 -73.9399
16 -73.9342 17 -74.4607 18 -74.4630 19 -74.4460 20 -74.4517
21 -74.4550 22 -74.4540 23 -74.4404 24 -74.4633 25 -74.4454
26 -74.4494 27 -74.4554 28 -74.4532 29 -74.4607 30 -74.4643
31 -74.4607 32 -74.4489 33 -74.4628 34 -74.4500 35 -74.4804
36 -74.4640 37 -74.4611 38 -74.4549 39 -74.4565 40 -74.4669
41 -74.4448 42 -74.4437 43 -74.4482 44 -74.4428 45 -74.4392
46 -74.4557 47 -74.5081 48 -74.4485 49 -73.9239 50 -73.9523
51 -73.9747 52 -73.9650 53 -74.1290 54 -73.9171 55 -73.9463
56 -73.9619 57 -73.9612 58 -73.9416 59 -73.9588 60 -73.9434
61 -73.9576 62 -73.9505 63 -73.9272 64 -73.9634 65 -40.0394
66 -39.8333 67 -39.7474 68 -40.4435 69 -76.6927 70 -76.9283
71 -76.7395 72 -75.8122 73 -94.8965
E-fermi : -0.2882 XC(G=0): -5.1167 alpha+bet : -5.3790
Fermi energy: -0.2881515236
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1660 1.00000
2 -21.3105 1.00000
3 -20.6747 1.00000
4 -20.5353 1.00000
5 -12.4119 1.00000
6 -9.8906 1.00000
7 -9.6976 1.00000
8 -9.1092 1.00000
9 -8.5346 1.00000
10 -8.0605 1.00000
11 -8.0513 1.00000
12 -8.0499 1.00000
13 -8.0455 1.00000
14 -8.0419 1.00000
15 -8.0392 1.00000
16 -7.4743 1.00000
17 -7.3657 1.00000
18 -7.2034 1.00000
19 -7.1264 1.00000
20 -7.1183 1.00000
21 -7.1147 1.00000
22 -7.0325 1.00000
23 -6.9763 1.00000
24 -6.9738 1.00000
25 -6.9722 1.00000
26 -6.9625 1.00000
27 -6.9573 1.00000
28 -6.9558 1.00000
29 -6.9524 1.00000
30 -6.9368 1.00000
31 -6.8265 1.00000
32 -6.5264 1.00000
33 -6.5149 1.00000
34 -6.5114 1.00000
35 -6.4179 1.00000
36 -6.2177 1.00000
37 -6.2168 1.00000
38 -6.2134 1.00000
39 -6.2122 1.00000
40 -6.2077 1.00000
41 -6.2058 1.00000
42 -6.2026 1.00000
43 -6.2020 1.00000
44 -6.2016 1.00000
45 -6.1995 1.00000
46 -6.1977 1.00000
47 -6.1952 1.00000
48 -6.1925 1.00000
49 -6.1892 1.00000
50 -6.1322 1.00000
51 -6.1084 1.00000
52 -6.1068 1.00000
53 -6.0684 1.00000
54 -6.0503 1.00000
55 -6.0474 1.00000
56 -6.0405 1.00000
57 -6.0385 1.00000
58 -6.0372 1.00000
59 -6.0174 1.00000
60 -5.8669 1.00000
61 -5.8533 1.00000
62 -5.8509 1.00000
63 -5.8470 1.00000
64 -5.8378 1.00000
65 -5.7718 1.00000
66 -5.7264 1.00000
67 -5.7234 1.00000
68 -5.7227 1.00000
69 -5.7180 1.00000
70 -5.7163 1.00000
71 -5.7130 1.00000
72 -5.6207 1.00000
73 -5.3852 1.00000
74 -5.3760 1.00000
75 -5.3747 1.00000
76 -5.3706 1.00000
77 -5.3702 1.00000
78 -5.3602 1.00000
79 -5.2933 1.00000
80 -5.2769 1.00000
81 -5.2621 1.00000
82 -5.2353 1.00000
83 -5.2165 1.00000
84 -5.2122 1.00000
85 -5.2103 1.00000
86 -5.2054 1.00000
87 -5.2035 1.00000
88 -5.1764 1.00000
89 -5.1738 1.00000
90 -5.1716 1.00000
91 -5.1686 1.00000
92 -5.1648 1.00000
93 -5.1591 1.00000
94 -4.8330 1.00000
95 -4.7795 1.00000
96 -4.7755 1.00000
97 -4.7607 1.00000
98 -4.7563 1.00000
99 -4.7529 1.00000
100 -4.7453 1.00000
101 -4.7126 1.00000
102 -4.7103 1.00000
103 -4.7066 1.00000
104 -4.7038 1.00000
105 -4.7011 1.00000
106 -4.6995 1.00000
107 -4.6979 1.00000
108 -4.6951 1.00000
109 -4.6932 1.00000
110 -4.6901 1.00000
111 -4.6865 1.00000
112 -4.6555 1.00000
113 -4.5789 1.00000
114 -4.5714 1.00000
115 -4.5672 1.00000
116 -4.5649 1.00000
117 -4.5645 1.00000
118 -4.5576 1.00000
119 -4.3531 1.00000
120 -4.2874 1.00000
121 -4.2860 1.00000
122 -4.2779 1.00000
123 -4.2718 1.00000
124 -4.2679 1.00000
125 -4.2650 1.00000
126 -4.2628 1.00000
127 -4.2535 1.00000
128 -4.1978 1.00000
129 -4.1946 1.00000
130 -4.1812 1.00000
131 -4.1636 1.00000
132 -4.1469 1.00000
133 -4.1268 1.00000
134 -4.1178 1.00000
135 -4.1167 1.00000
136 -4.1117 1.00000
137 -4.1105 1.00000
138 -4.0401 1.00000
139 -3.9818 1.00000
140 -3.9770 1.00000
141 -3.9734 1.00000
142 -3.9716 1.00000
143 -3.9667 1.00000
144 -3.9567 1.00000
145 -3.9523 1.00000
146 -3.9477 1.00000
147 -3.9240 1.00000
148 -3.8401 1.00000
149 -3.8386 1.00000
150 -3.7472 1.00000
151 -3.7436 1.00000
152 -3.7425 1.00000
153 -3.7381 1.00000
154 -3.7302 1.00000
155 -3.7166 1.00000
156 -3.6662 1.00000
157 -3.6509 1.00000
158 -3.6384 1.00000
159 -3.6376 1.00000
160 -3.4988 1.00000
161 -3.4921 1.00000
162 -3.4858 1.00000
163 -3.4815 1.00000
164 -3.4801 1.00000
165 -3.4784 1.00000
166 -3.4212 1.00000
167 -3.3920 1.00000
168 -3.3874 1.00000
169 -3.3854 1.00000
170 -3.3757 1.00000
171 -3.3682 1.00000
172 -3.3613 1.00000
173 -3.3562 1.00000
174 -3.3258 1.00000
175 -3.3134 1.00000
176 -3.3110 1.00000
177 -3.3005 1.00000
178 -3.2943 1.00000
179 -3.2921 1.00000
180 -3.2899 1.00000
181 -3.2871 1.00000
182 -3.2841 1.00000
183 -3.2813 1.00000
184 -3.2795 1.00000
185 -3.2778 1.00000
186 -3.2741 1.00000
187 -3.2726 1.00000
188 -3.2707 1.00000
189 -3.2689 1.00000
190 -3.2634 1.00000
191 -3.2587 1.00000
192 -3.2575 1.00000
193 -3.2527 1.00000
194 -3.2158 1.00000
195 -3.1628 1.00000
196 -3.1528 1.00000
197 -3.1494 1.00000
198 -3.1422 1.00000
199 -3.1400 1.00000
200 -3.1266 1.00000
201 -3.1029 1.00000
202 -3.0954 1.00000
203 -3.0874 1.00000
204 -3.0785 1.00000
205 -3.0730 1.00000
206 -3.0520 1.00000
207 -3.0214 1.00000
208 -2.9987 1.00000
209 -2.9892 1.00000
210 -2.9817 1.00000
211 -2.9716 1.00000
212 -2.9692 1.00000
213 -2.9598 1.00000
214 -2.9557 1.00000
215 -2.9327 1.00000
216 -2.8044 1.00000
217 -2.5893 1.00000
218 -2.5821 1.00000
219 -2.5801 1.00000
220 -2.5791 1.00000
221 -2.5703 1.00000
222 -2.5692 1.00000
223 -2.5655 1.00000
224 -2.5225 1.00000
225 -2.5205 1.00000
226 -2.5154 1.00000
227 -2.5110 1.00000
228 -2.5083 1.00000
229 -2.5026 1.00000
230 -2.4616 1.00000
231 -2.4572 1.00000
232 -2.4502 1.00000
233 -2.3969 1.00000
234 -2.3899 1.00000
235 -2.3863 1.00000
236 -2.3182 1.00000
237 -2.3138 1.00000
238 -2.3095 1.00000
239 -2.3034 1.00000
240 -2.2985 1.00000
241 -2.2917 1.00000
242 -2.2737 1.00000
243 -2.2244 1.00000
244 -2.2188 1.00000
245 -2.2174 1.00000
246 -2.2105 1.00000
247 -2.1439 1.00000
248 -2.0585 1.00000
249 -1.9487 1.00000
250 -1.9326 1.00000
251 -1.9294 1.00000
252 -1.9139 1.00000
253 -1.9119 1.00000
254 -1.9098 1.00000
255 -1.8781 1.00000
256 -1.8582 1.00000
257 -1.8541 1.00000
258 -1.8442 1.00000
259 -1.8373 1.00000
260 -1.8304 1.00000
261 -1.8293 1.00000
262 -1.8280 1.00000
263 -1.8051 1.00000
264 -1.8014 1.00000
265 -1.8003 1.00000
266 -1.7974 1.00000
267 -1.7952 1.00000
268 -1.7851 1.00000
269 -1.6410 1.00000
270 -1.6326 1.00000
271 -1.6284 1.00000
272 -1.6214 1.00000
273 -1.6126 1.00000
274 -1.6073 1.00000
275 -1.5756 1.00000
276 -1.5618 1.00000
277 -1.5608 1.00000
278 -1.5549 1.00000
279 -1.5374 1.00000
280 -1.5238 1.00000
281 -1.5143 1.00000
282 -1.5111 1.00000
283 -1.5024 1.00000
284 -1.4959 1.00000
285 -1.4885 1.00000
286 -1.4786 1.00000
287 -1.4674 1.00000
288 -1.3613 1.00000
289 -1.3548 1.00000
290 -1.3489 1.00000
291 -1.3446 1.00000
292 -1.3392 1.00000
293 -1.3358 1.00000
294 -1.3179 1.00000
295 -1.2388 1.00000
296 -1.2325 1.00000
297 -1.2264 1.00000
298 -1.0642 1.00000
299 -1.0393 1.00000
300 -1.0239 1.00000
301 -0.8379 1.00000
302 -0.8299 1.00000
303 -0.8238 1.00000
304 -0.8204 1.00000
305 -0.8188 1.00000
306 -0.8139 1.00000
307 -0.7611 1.00000
308 -0.7564 1.00000
309 -0.6842 1.00000
310 -0.6424 1.00000
311 -0.6298 1.00000
312 -0.6232 1.00000
313 -0.6204 1.00000
314 -0.6045 1.00000
315 -0.5625 1.00000
316 -0.5103 1.00000
317 -0.5012 1.00000
318 -0.4560 1.00001
319 -0.4231 1.00045
320 -0.4190 1.00068
321 -0.4165 1.00085
322 -0.3197 0.93338
323 -0.3005 0.70149
324 -0.2612 0.10884
325 -0.2573 0.07209
326 -0.2557 0.05901
327 -0.2511 0.02684
328 -0.2492 0.01545
329 -0.2474 0.00605
330 -0.2452 -0.00360
331 -0.2406 -0.01926
332 -0.2377 -0.02604
333 -0.2323 -0.03344
334 -0.2320 -0.03362
335 -0.2180 -0.03166
336 -0.1880 -0.00789
337 -0.1871 -0.00746
338 -0.1821 -0.00531
339 -0.0548 -0.00000
340 -0.0372 -0.00000
341 -0.0183 -0.00000
342 -0.0164 -0.00000
343 -0.0081 -0.00000
344 -0.0075 -0.00000
345 -0.0050 -0.00000
346 0.0022 -0.00000
347 0.0075 -0.00000
348 0.0103 -0.00000
349 0.0148 -0.00000
350 0.0165 -0.00000
351 0.0212 -0.00000
352 0.0244 -0.00000
353 0.1273 -0.00000
354 0.2866 -0.00000
355 0.2904 -0.00000
356 0.2979 -0.00000
357 0.3263 -0.00000
358 0.3270 -0.00000
359 0.3280 -0.00000
360 0.3984 -0.00000
361 0.6504 -0.00000
362 0.6680 -0.00000
363 0.7170 -0.00000
364 1.7755 0.00000
365 1.7780 0.00000
366 1.7807 0.00000
367 1.7811 0.00000
368 1.7829 0.00000
369 1.7842 0.00000
370 1.9957 0.00000
371 2.0264 0.00000
372 2.0862 0.00000
373 2.0972 0.00000
374 2.1035 0.00000
375 2.1057 0.00000
376 2.1216 0.00000
377 2.1444 0.00000
378 2.2117 0.00000
379 2.2971 0.00000
380 2.3077 0.00000
381 2.3109 0.00000
382 2.3184 0.00000
383 2.3232 0.00000
384 2.3940 0.00000
385 2.4454 0.00000
386 2.4498 0.00000
387 2.4684 0.00000
388 2.7838 0.00000
389 2.7888 0.00000
390 2.8047 0.00000
391 3.2874 0.00000
392 3.3951 0.00000
393 3.4149 0.00000
394 3.4277 0.00000
395 3.4610 0.00000
396 3.5115 0.00000
397 3.7671 0.00000
398 4.2428 0.00000
399 4.3580 0.00000
400 4.4103 0.00000
401 4.4297 0.00000
402 4.4403 0.00000
403 4.5334 0.00000
404 4.8260 0.00000
405 4.8617 0.00000
406 5.1626 0.00000
407 5.2268 0.00000
408 5.2548 0.00000
409 5.3000 0.00000
410 5.3152 0.00000
411 5.3289 0.00000
412 5.3692 0.00000
413 5.5501 0.00000
414 5.7003 0.00000
415 5.7081 0.00000
416 5.7605 0.00000
417 5.8117 0.00000
418 5.8312 0.00000
419 5.8670 0.00000
420 5.8725 0.00000
421 5.9512 0.00000
422 6.1357 0.00000
423 6.2273 0.00000
424 6.2985 0.00000
425 6.3346 0.00000
426 6.3697 0.00000
427 6.3816 0.00000
428 6.3898 0.00000
429 6.4631 0.00000
430 6.5430 0.00000
431 6.6947 0.00000
432 6.7320 0.00000
433 6.7973 0.00000
434 6.8155 0.00000
435 6.8358 0.00000
436 6.9847 0.00000
437 7.0049 0.00000
438 7.0448 0.00000
439 7.1021 0.00000
440 7.1600 0.00000
441 7.2100 0.00000
442 7.2408 0.00000
443 7.3002 0.00000
444 7.3326 0.00000
445 7.3652 0.00000
446 7.4007 0.00000
447 7.4246 0.00000
448 7.4411 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1660 1.00000
2 -21.3105 1.00000
3 -20.6746 1.00000
4 -20.5352 1.00000
5 -12.4118 1.00000
6 -9.7054 1.00000
7 -9.6393 1.00000
8 -9.1098 1.00000
9 -8.9645 1.00000
10 -8.3560 1.00000
11 -8.3521 1.00000
12 -8.2948 1.00000
13 -7.6647 1.00000
14 -7.4661 1.00000
15 -7.4623 1.00000
16 -7.3410 1.00000
17 -7.3138 1.00000
18 -7.1544 1.00000
19 -7.1329 1.00000
20 -7.1277 1.00000
21 -7.1205 1.00000
22 -7.0713 1.00000
23 -6.9500 1.00000
24 -6.9464 1.00000
25 -6.8964 1.00000
26 -6.8655 1.00000
27 -6.7885 1.00000
28 -6.7874 1.00000
29 -6.7529 1.00000
30 -6.7235 1.00000
31 -6.7219 1.00000
32 -6.6313 1.00000
33 -6.6205 1.00000
34 -6.6014 1.00000
35 -6.5202 1.00000
36 -6.5085 1.00000
37 -6.5005 1.00000
38 -6.4146 1.00000
39 -6.3923 1.00000
40 -6.3897 1.00000
41 -6.3720 1.00000
42 -6.3599 1.00000
43 -6.3266 1.00000
44 -6.2554 1.00000
45 -6.2465 1.00000
46 -6.2233 1.00000
47 -6.1729 1.00000
48 -6.1446 1.00000
49 -6.1064 1.00000
50 -6.0773 1.00000
51 -6.0740 1.00000
52 -6.0506 1.00000
53 -6.0431 1.00000
54 -6.0310 1.00000
55 -6.0257 1.00000
56 -6.0044 1.00000
57 -5.9922 1.00000
58 -5.9868 1.00000
59 -5.9826 1.00000
60 -5.9753 1.00000
61 -5.9711 1.00000
62 -5.9687 1.00000
63 -5.9040 1.00000
64 -5.8942 1.00000
65 -5.8780 1.00000
66 -5.8198 1.00000
67 -5.8125 1.00000
68 -5.7495 1.00000
69 -5.7304 1.00000
70 -5.7073 1.00000
71 -5.6587 1.00000
72 -5.6393 1.00000
73 -5.6315 1.00000
74 -5.6251 1.00000
75 -5.6006 1.00000
76 -5.5599 1.00000
77 -5.5553 1.00000
78 -5.4402 1.00000
79 -5.4328 1.00000
80 -5.3272 1.00000
81 -5.3216 1.00000
82 -5.2662 1.00000
83 -5.2575 1.00000
84 -5.2192 1.00000
85 -5.2008 1.00000
86 -5.1912 1.00000
87 -5.1129 1.00000
88 -5.1069 1.00000
89 -5.0880 1.00000
90 -5.0829 1.00000
91 -5.0495 1.00000
92 -5.0369 1.00000
93 -5.0238 1.00000
94 -5.0071 1.00000
95 -4.9778 1.00000
96 -4.9250 1.00000
97 -4.9166 1.00000
98 -4.8697 1.00000
99 -4.8559 1.00000
100 -4.8166 1.00000
101 -4.8100 1.00000
102 -4.8034 1.00000
103 -4.7821 1.00000
104 -4.7733 1.00000
105 -4.7462 1.00000
106 -4.7407 1.00000
107 -4.7330 1.00000
108 -4.6638 1.00000
109 -4.6538 1.00000
110 -4.6212 1.00000
111 -4.6149 1.00000
112 -4.5955 1.00000
113 -4.5901 1.00000
114 -4.5428 1.00000
115 -4.5374 1.00000
116 -4.5017 1.00000
117 -4.4069 1.00000
118 -4.4005 1.00000
119 -4.3864 1.00000
120 -4.3683 1.00000
121 -4.3538 1.00000
122 -4.3170 1.00000
123 -4.2901 1.00000
124 -4.2275 1.00000
125 -4.2094 1.00000
126 -4.2003 1.00000
127 -4.1916 1.00000
128 -4.1782 1.00000
129 -4.1598 1.00000
130 -4.1291 1.00000
131 -4.1034 1.00000
132 -4.0923 1.00000
133 -4.0882 1.00000
134 -4.0767 1.00000
135 -4.0623 1.00000
136 -4.0325 1.00000
137 -4.0202 1.00000
138 -4.0097 1.00000
139 -3.9937 1.00000
140 -3.9790 1.00000
141 -3.9654 1.00000
142 -3.9524 1.00000
143 -3.9266 1.00000
144 -3.9080 1.00000
145 -3.8822 1.00000
146 -3.8098 1.00000
147 -3.7945 1.00000
148 -3.7920 1.00000
149 -3.7826 1.00000
150 -3.7726 1.00000
151 -3.7671 1.00000
152 -3.7514 1.00000
153 -3.7122 1.00000
154 -3.7026 1.00000
155 -3.6855 1.00000
156 -3.6776 1.00000
157 -3.6603 1.00000
158 -3.6535 1.00000
159 -3.6299 1.00000
160 -3.6185 1.00000
161 -3.5895 1.00000
162 -3.5837 1.00000
163 -3.5776 1.00000
164 -3.5685 1.00000
165 -3.5643 1.00000
166 -3.5550 1.00000
167 -3.5273 1.00000
168 -3.5210 1.00000
169 -3.5185 1.00000
170 -3.4670 1.00000
171 -3.4600 1.00000
172 -3.4485 1.00000
173 -3.4361 1.00000
174 -3.4212 1.00000
175 -3.4152 1.00000
176 -3.4055 1.00000
177 -3.3992 1.00000
178 -3.3831 1.00000
179 -3.3775 1.00000
180 -3.3677 1.00000
181 -3.3374 1.00000
182 -3.3089 1.00000
183 -3.2952 1.00000
184 -3.2779 1.00000
185 -3.2683 1.00000
186 -3.2583 1.00000
187 -3.2524 1.00000
188 -3.2415 1.00000
189 -3.2368 1.00000
190 -3.2213 1.00000
191 -3.2189 1.00000
192 -3.2143 1.00000
193 -3.2097 1.00000
194 -3.1890 1.00000
195 -3.1878 1.00000
196 -3.1753 1.00000
197 -3.1634 1.00000
198 -3.1208 1.00000
199 -3.1134 1.00000
200 -3.0343 1.00000
201 -3.0165 1.00000
202 -2.9871 1.00000
203 -2.9384 1.00000
204 -2.9287 1.00000
205 -2.9236 1.00000
206 -2.9087 1.00000
207 -2.8972 1.00000
208 -2.8739 1.00000
209 -2.8091 1.00000
210 -2.8031 1.00000
211 -2.7951 1.00000
212 -2.7872 1.00000
213 -2.7788 1.00000
214 -2.6497 1.00000
215 -2.6400 1.00000
216 -2.6305 1.00000
217 -2.6259 1.00000
218 -2.6181 1.00000
219 -2.5883 1.00000
220 -2.5542 1.00000
221 -2.4820 1.00000
222 -2.4668 1.00000
223 -2.4617 1.00000
224 -2.4574 1.00000
225 -2.4532 1.00000
226 -2.4489 1.00000
227 -2.4451 1.00000
228 -2.4384 1.00000
229 -2.4262 1.00000
230 -2.4208 1.00000
231 -2.4085 1.00000
232 -2.3853 1.00000
233 -2.3674 1.00000
234 -2.3603 1.00000
235 -2.3444 1.00000
236 -2.3386 1.00000
237 -2.2644 1.00000
238 -2.2534 1.00000
239 -2.2407 1.00000
240 -2.2364 1.00000
241 -2.2178 1.00000
242 -2.1962 1.00000
243 -2.1831 1.00000
244 -2.1491 1.00000
245 -2.0973 1.00000
246 -2.0723 1.00000
247 -2.0479 1.00000
248 -2.0226 1.00000
249 -2.0086 1.00000
250 -1.9957 1.00000
251 -1.9775 1.00000
252 -1.9716 1.00000
253 -1.8941 1.00000
254 -1.8819 1.00000
255 -1.8661 1.00000
256 -1.8406 1.00000
257 -1.7949 1.00000
258 -1.7871 1.00000
259 -1.7017 1.00000
260 -1.6859 1.00000
261 -1.6836 1.00000
262 -1.6628 1.00000
263 -1.6539 1.00000
264 -1.6423 1.00000
265 -1.6388 1.00000
266 -1.5950 1.00000
267 -1.5831 1.00000
268 -1.5129 1.00000
269 -1.4974 1.00000
270 -1.4826 1.00000
271 -1.4770 1.00000
272 -1.4697 1.00000
273 -1.4550 1.00000
274 -1.4266 1.00000
275 -1.4153 1.00000
276 -1.3975 1.00000
277 -1.3919 1.00000
278 -1.3902 1.00000
279 -1.3849 1.00000
280 -1.3744 1.00000
281 -1.3582 1.00000
282 -1.3462 1.00000
283 -1.3386 1.00000
284 -1.3068 1.00000
285 -1.2906 1.00000
286 -1.2717 1.00000
287 -1.2586 1.00000
288 -1.2333 1.00000
289 -1.2238 1.00000
290 -1.1880 1.00000
291 -1.1817 1.00000
292 -1.1411 1.00000
293 -1.1243 1.00000
294 -1.1221 1.00000
295 -1.1195 1.00000
296 -1.1072 1.00000
297 -1.0761 1.00000
298 -0.9628 1.00000
299 -0.9558 1.00000
300 -0.9215 1.00000
301 -0.9130 1.00000
302 -0.9023 1.00000
303 -0.8932 1.00000
304 -0.8692 1.00000
305 -0.8473 1.00000
306 -0.8318 1.00000
307 -0.7918 1.00000
308 -0.7833 1.00000
309 -0.7652 1.00000
310 -0.7289 1.00000
311 -0.7190 1.00000
312 -0.7141 1.00000
313 -0.7050 1.00000
314 -0.6665 1.00000
315 -0.6536 1.00000
316 -0.6487 1.00000
317 -0.6118 1.00000
318 -0.6022 1.00000
319 -0.5924 1.00000
320 -0.5864 1.00000
321 -0.5377 1.00000
322 -0.5260 1.00000
323 -0.5012 1.00000
324 -0.4923 1.00000
325 -0.4772 1.00000
326 -0.4719 1.00000
327 -0.4684 1.00000
328 -0.4549 1.00001
329 -0.4494 1.00002
330 -0.4223 1.00049
331 -0.4175 1.00078
332 -0.4086 1.00172
333 -0.4047 1.00239
334 -0.4003 1.00337
335 -0.3882 1.00799
336 -0.3640 1.02693
337 -0.3018 0.72162
338 -0.2814 0.38688
339 -0.2759 0.29977
340 -0.2682 0.18999
341 -0.2225 -0.03438
342 -0.2169 -0.03084
343 -0.2093 -0.02417
344 -0.2077 -0.02263
345 -0.2013 -0.01697
346 -0.1991 -0.01521
347 -0.1749 -0.00309
348 -0.1708 -0.00224
349 -0.0456 -0.00000
350 -0.0212 -0.00000
351 -0.0139 -0.00000
352 0.0164 -0.00000
353 0.0189 -0.00000
354 0.0445 -0.00000
355 0.0534 -0.00000
356 0.0611 -0.00000
357 0.2583 -0.00000
358 0.3671 -0.00000
359 0.3882 -0.00000
360 0.3895 -0.00000
361 0.4963 -0.00000
362 0.5192 -0.00000
363 0.5682 -0.00000
364 0.5747 -0.00000
365 0.6426 -0.00000
366 1.1997 0.00000
367 1.3213 0.00000
368 1.3288 0.00000
369 1.4190 0.00000
370 1.4995 0.00000
371 1.5985 0.00000
372 1.6264 0.00000
373 1.6957 0.00000
374 1.6990 0.00000
375 1.8103 0.00000
376 1.8560 0.00000
377 2.0160 0.00000
378 2.0392 0.00000
379 2.1957 0.00000
380 2.2197 0.00000
381 2.6461 0.00000
382 2.6723 0.00000
383 2.7110 0.00000
384 2.7459 0.00000
385 2.9035 0.00000
386 2.9729 0.00000
387 3.2325 0.00000
388 3.2417 0.00000
389 3.2546 0.00000
390 3.2912 0.00000
391 3.5662 0.00000
392 3.7119 0.00000
393 3.7885 0.00000
394 3.8747 0.00000
395 3.9418 0.00000
396 4.0096 0.00000
397 4.0331 0.00000
398 4.0852 0.00000
399 4.1716 0.00000
400 4.2051 0.00000
401 4.7263 0.00000
402 4.9576 0.00000
403 4.9757 0.00000
404 4.9895 0.00000
405 5.1438 0.00000
406 5.1715 0.00000
407 5.2738 0.00000
408 5.3385 0.00000
409 5.3559 0.00000
410 5.4087 0.00000
411 5.4401 0.00000
412 5.5056 0.00000
413 5.6466 0.00000
414 5.6763 0.00000
415 5.6921 0.00000
416 5.7989 0.00000
417 5.8380 0.00000
418 5.8635 0.00000
419 5.8914 0.00000
420 5.9007 0.00000
421 5.9066 0.00000
422 5.9179 0.00000
423 5.9301 0.00000
424 5.9975 0.00000
425 6.0064 0.00000
426 6.0406 0.00000
427 6.1903 0.00000
428 6.2732 0.00000
429 6.3443 0.00000
430 6.4385 0.00000
431 6.4893 0.00000
432 6.5699 0.00000
433 6.6085 0.00000
434 6.6406 0.00000
435 6.6620 0.00000
436 6.6878 0.00000
437 6.7096 0.00000
438 6.7464 0.00000
439 6.7964 0.00000
440 6.8223 0.00000
441 6.8664 0.00000
442 6.9143 0.00000
443 6.9807 0.00000
444 7.0271 0.00000
445 7.0678 0.00000
446 7.1211 0.00000
447 7.1987 0.00000
448 7.2578 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1660 1.00000
2 -21.3105 1.00000
3 -20.6746 1.00000
4 -20.5353 1.00000
5 -12.4118 1.00000
6 -9.7048 1.00000
7 -9.6397 1.00000
8 -9.1096 1.00000
9 -8.9643 1.00000
10 -8.3580 1.00000
11 -8.3511 1.00000
12 -8.2949 1.00000
13 -7.6635 1.00000
14 -7.4669 1.00000
15 -7.4627 1.00000
16 -7.3383 1.00000
17 -7.3129 1.00000
18 -7.1540 1.00000
19 -7.1380 1.00000
20 -7.1302 1.00000
21 -7.1230 1.00000
22 -7.0690 1.00000
23 -6.9515 1.00000
24 -6.9478 1.00000
25 -6.8948 1.00000
26 -6.8510 1.00000
27 -6.7909 1.00000
28 -6.7879 1.00000
29 -6.7532 1.00000
30 -6.7239 1.00000
31 -6.7216 1.00000
32 -6.6431 1.00000
33 -6.6164 1.00000
34 -6.5954 1.00000
35 -6.5162 1.00000
36 -6.5077 1.00000
37 -6.5018 1.00000
38 -6.4088 1.00000
39 -6.3972 1.00000
40 -6.3873 1.00000
41 -6.3692 1.00000
42 -6.3595 1.00000
43 -6.3172 1.00000
44 -6.2501 1.00000
45 -6.2438 1.00000
46 -6.2320 1.00000
47 -6.1997 1.00000
48 -6.1457 1.00000
49 -6.1204 1.00000
50 -6.0781 1.00000
51 -6.0756 1.00000
52 -6.0511 1.00000
53 -6.0419 1.00000
54 -6.0288 1.00000
55 -6.0148 1.00000
56 -6.0063 1.00000
57 -5.9988 1.00000
58 -5.9863 1.00000
59 -5.9830 1.00000
60 -5.9757 1.00000
61 -5.9704 1.00000
62 -5.9688 1.00000
63 -5.9278 1.00000
64 -5.8929 1.00000
65 -5.8647 1.00000
66 -5.8177 1.00000
67 -5.8074 1.00000
68 -5.7559 1.00000
69 -5.7273 1.00000
70 -5.7051 1.00000
71 -5.6528 1.00000
72 -5.6389 1.00000
73 -5.6313 1.00000
74 -5.6240 1.00000
75 -5.6011 1.00000
76 -5.5583 1.00000
77 -5.5553 1.00000
78 -5.4404 1.00000
79 -5.4308 1.00000
80 -5.3246 1.00000
81 -5.3172 1.00000
82 -5.2619 1.00000
83 -5.2559 1.00000
84 -5.2199 1.00000
85 -5.2086 1.00000
86 -5.1863 1.00000
87 -5.1125 1.00000
88 -5.1091 1.00000
89 -5.0863 1.00000
90 -5.0808 1.00000
91 -5.0449 1.00000
92 -5.0388 1.00000
93 -5.0230 1.00000
94 -5.0119 1.00000
95 -4.9774 1.00000
96 -4.9221 1.00000
97 -4.9149 1.00000
98 -4.8694 1.00000
99 -4.8565 1.00000
100 -4.8148 1.00000
101 -4.8110 1.00000
102 -4.8020 1.00000
103 -4.7849 1.00000
104 -4.7740 1.00000
105 -4.7465 1.00000
106 -4.7362 1.00000
107 -4.7298 1.00000
108 -4.6635 1.00000
109 -4.6544 1.00000
110 -4.6236 1.00000
111 -4.6189 1.00000
112 -4.5920 1.00000
113 -4.5781 1.00000
114 -4.5435 1.00000
115 -4.5364 1.00000
116 -4.5040 1.00000
117 -4.4236 1.00000
118 -4.4017 1.00000
119 -4.3906 1.00000
120 -4.3647 1.00000
121 -4.3605 1.00000
122 -4.3036 1.00000
123 -4.2852 1.00000
124 -4.2432 1.00000
125 -4.2071 1.00000
126 -4.2003 1.00000
127 -4.1974 1.00000
128 -4.1842 1.00000
129 -4.1621 1.00000
130 -4.1209 1.00000
131 -4.1069 1.00000
132 -4.0894 1.00000
133 -4.0859 1.00000
134 -4.0782 1.00000
135 -4.0577 1.00000
136 -4.0408 1.00000
137 -4.0223 1.00000
138 -4.0128 1.00000
139 -3.9889 1.00000
140 -3.9767 1.00000
141 -3.9639 1.00000
142 -3.9522 1.00000
143 -3.9227 1.00000
144 -3.9017 1.00000
145 -3.8838 1.00000
146 -3.8106 1.00000
147 -3.7994 1.00000
148 -3.7879 1.00000
149 -3.7842 1.00000
150 -3.7732 1.00000
151 -3.7701 1.00000
152 -3.7506 1.00000
153 -3.7184 1.00000
154 -3.7003 1.00000
155 -3.6853 1.00000
156 -3.6678 1.00000
157 -3.6589 1.00000
158 -3.6534 1.00000
159 -3.6282 1.00000
160 -3.6183 1.00000
161 -3.5892 1.00000
162 -3.5811 1.00000
163 -3.5763 1.00000
164 -3.5693 1.00000
165 -3.5625 1.00000
166 -3.5533 1.00000
167 -3.5258 1.00000
168 -3.5196 1.00000
169 -3.5091 1.00000
170 -3.4672 1.00000
171 -3.4583 1.00000
172 -3.4506 1.00000
173 -3.4293 1.00000
174 -3.4219 1.00000
175 -3.4155 1.00000
176 -3.4007 1.00000
177 -3.3895 1.00000
178 -3.3789 1.00000
179 -3.3762 1.00000
180 -3.3688 1.00000
181 -3.3356 1.00000
182 -3.3077 1.00000
183 -3.2970 1.00000
184 -3.2838 1.00000
185 -3.2697 1.00000
186 -3.2584 1.00000
187 -3.2567 1.00000
188 -3.2427 1.00000
189 -3.2316 1.00000
190 -3.2260 1.00000
191 -3.2229 1.00000
192 -3.2194 1.00000
193 -3.2145 1.00000
194 -3.1953 1.00000
195 -3.1852 1.00000
196 -3.1805 1.00000
197 -3.1619 1.00000
198 -3.1354 1.00000
199 -3.1147 1.00000
200 -3.0345 1.00000
201 -3.0126 1.00000
202 -2.9943 1.00000
203 -2.9384 1.00000
204 -2.9280 1.00000
205 -2.9246 1.00000
206 -2.9068 1.00000
207 -2.8961 1.00000
208 -2.8721 1.00000
209 -2.8099 1.00000
210 -2.8027 1.00000
211 -2.7959 1.00000
212 -2.7862 1.00000
213 -2.7677 1.00000
214 -2.6545 1.00000
215 -2.6376 1.00000
216 -2.6320 1.00000
217 -2.6264 1.00000
218 -2.6166 1.00000
219 -2.5952 1.00000
220 -2.5581 1.00000
221 -2.4882 1.00000
222 -2.4687 1.00000
223 -2.4638 1.00000
224 -2.4574 1.00000
225 -2.4535 1.00000
226 -2.4498 1.00000
227 -2.4453 1.00000
228 -2.4365 1.00000
229 -2.4317 1.00000
230 -2.4208 1.00000
231 -2.4027 1.00000
232 -2.3840 1.00000
233 -2.3724 1.00000
234 -2.3555 1.00000
235 -2.3453 1.00000
236 -2.3332 1.00000
237 -2.2650 1.00000
238 -2.2553 1.00000
239 -2.2465 1.00000
240 -2.2399 1.00000
241 -2.2257 1.00000
242 -2.1944 1.00000
243 -2.1814 1.00000
244 -2.1441 1.00000
245 -2.0760 1.00000
246 -2.0707 1.00000
247 -2.0478 1.00000
248 -2.0230 1.00000
249 -2.0097 1.00000
250 -2.0003 1.00000
251 -1.9785 1.00000
252 -1.9716 1.00000
253 -1.8956 1.00000
254 -1.8811 1.00000
255 -1.8662 1.00000
256 -1.8552 1.00000
257 -1.7929 1.00000
258 -1.7872 1.00000
259 -1.7025 1.00000
260 -1.6862 1.00000
261 -1.6814 1.00000
262 -1.6626 1.00000
263 -1.6521 1.00000
264 -1.6448 1.00000
265 -1.6403 1.00000
266 -1.5949 1.00000
267 -1.5789 1.00000
268 -1.5148 1.00000
269 -1.4916 1.00000
270 -1.4806 1.00000
271 -1.4754 1.00000
272 -1.4678 1.00000
273 -1.4497 1.00000
274 -1.4297 1.00000
275 -1.4157 1.00000
276 -1.4007 1.00000
277 -1.3932 1.00000
278 -1.3909 1.00000
279 -1.3843 1.00000
280 -1.3720 1.00000
281 -1.3569 1.00000
282 -1.3496 1.00000
283 -1.3319 1.00000
284 -1.3129 1.00000
285 -1.2904 1.00000
286 -1.2735 1.00000
287 -1.2591 1.00000
288 -1.2392 1.00000
289 -1.2276 1.00000
290 -1.1886 1.00000
291 -1.1828 1.00000
292 -1.1427 1.00000
293 -1.1273 1.00000
294 -1.1218 1.00000
295 -1.1134 1.00000
296 -1.1083 1.00000
297 -1.0696 1.00000
298 -0.9654 1.00000
299 -0.9563 1.00000
300 -0.9263 1.00000
301 -0.9132 1.00000
302 -0.9008 1.00000
303 -0.8958 1.00000
304 -0.8497 1.00000
305 -0.8479 1.00000
306 -0.8330 1.00000
307 -0.7909 1.00000
308 -0.7823 1.00000
309 -0.7680 1.00000
310 -0.7358 1.00000
311 -0.7199 1.00000
312 -0.7168 1.00000
313 -0.6954 1.00000
314 -0.6655 1.00000
315 -0.6534 1.00000
316 -0.6492 1.00000
317 -0.6107 1.00000
318 -0.6004 1.00000
319 -0.5972 1.00000
320 -0.5785 1.00000
321 -0.5400 1.00000
322 -0.5308 1.00000
323 -0.5039 1.00000
324 -0.4915 1.00000
325 -0.4764 1.00000
326 -0.4706 1.00000
327 -0.4679 1.00000
328 -0.4564 1.00001
329 -0.4487 1.00003
330 -0.4237 1.00043
331 -0.4141 1.00106
332 -0.4114 1.00135
333 -0.4056 1.00222
334 -0.4028 1.00278
335 -0.3918 1.00625
336 -0.3626 1.02817
337 -0.3052 0.77042
338 -0.2840 0.42959
339 -0.2770 0.31598
340 -0.2677 0.18388
341 -0.2222 -0.03426
342 -0.2161 -0.03020
343 -0.2111 -0.02576
344 -0.2066 -0.02162
345 -0.2050 -0.02018
346 -0.2019 -0.01747
347 -0.1736 -0.00279
348 -0.1711 -0.00229
349 -0.0542 -0.00000
350 -0.0147 -0.00000
351 -0.0073 -0.00000
352 0.0172 -0.00000
353 0.0232 -0.00000
354 0.0488 -0.00000
355 0.0538 -0.00000
356 0.0623 -0.00000
357 0.2621 -0.00000
358 0.3699 -0.00000
359 0.3887 -0.00000
360 0.3896 -0.00000
361 0.4811 -0.00000
362 0.5266 -0.00000
363 0.5653 -0.00000
364 0.5829 -0.00000
365 0.6536 -0.00000
366 1.2015 0.00000
367 1.3214 0.00000
368 1.3307 0.00000
369 1.4204 0.00000
370 1.4900 0.00000
371 1.5884 0.00000
372 1.6435 0.00000
373 1.6958 0.00000
374 1.6983 0.00000
375 1.7936 0.00000
376 1.8709 0.00000
377 2.0204 0.00000
378 2.0299 0.00000
379 2.1967 0.00000
380 2.2148 0.00000
381 2.6440 0.00000
382 2.6718 0.00000
383 2.7112 0.00000
384 2.7322 0.00000
385 2.9210 0.00000
386 2.9832 0.00000
387 3.2088 0.00000
388 3.2426 0.00000
389 3.2463 0.00000
390 3.3093 0.00000
391 3.5763 0.00000
392 3.6760 0.00000
393 3.8049 0.00000
394 3.8836 0.00000
395 3.9290 0.00000
396 4.0015 0.00000
397 4.0412 0.00000
398 4.1136 0.00000
399 4.1657 0.00000
400 4.2016 0.00000
401 4.7626 0.00000
402 4.9108 0.00000
403 4.9694 0.00000
404 4.9810 0.00000
405 5.1484 0.00000
406 5.1859 0.00000
407 5.2634 0.00000
408 5.3387 0.00000
409 5.3595 0.00000
410 5.3865 0.00000
411 5.4224 0.00000
412 5.4954 0.00000
413 5.6358 0.00000
414 5.6636 0.00000
415 5.7163 0.00000
416 5.8145 0.00000
417 5.8357 0.00000
418 5.8582 0.00000
419 5.8857 0.00000
420 5.9089 0.00000
421 5.9138 0.00000
422 5.9265 0.00000
423 5.9620 0.00000
424 5.9987 0.00000
425 6.0262 0.00000
426 6.0990 0.00000
427 6.1608 0.00000
428 6.2506 0.00000
429 6.3795 0.00000
430 6.4154 0.00000
431 6.4583 0.00000
432 6.4992 0.00000
433 6.5933 0.00000
434 6.6418 0.00000
435 6.6690 0.00000
436 6.6927 0.00000
437 6.7175 0.00000
438 6.7403 0.00000
439 6.7832 0.00000
440 6.8347 0.00000
441 6.8830 0.00000
442 6.9089 0.00000
443 6.9898 0.00000
444 7.0353 0.00000
445 7.0632 0.00000
446 7.0755 0.00000
447 7.1219 0.00000
448 7.1999 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1660 1.00000
2 -21.3104 1.00000
3 -20.6746 1.00000
4 -20.5352 1.00000
5 -12.4118 1.00000
6 -9.7062 1.00000
7 -9.6388 1.00000
8 -9.1111 1.00000
9 -8.9627 1.00000
10 -8.3544 1.00000
11 -8.3541 1.00000
12 -8.2948 1.00000
13 -7.6639 1.00000
14 -7.4655 1.00000
15 -7.4620 1.00000
16 -7.3394 1.00000
17 -7.3075 1.00000
18 -7.1557 1.00000
19 -7.1378 1.00000
20 -7.1318 1.00000
21 -7.1298 1.00000
22 -7.0744 1.00000
23 -6.9538 1.00000
24 -6.9442 1.00000
25 -6.8931 1.00000
26 -6.8528 1.00000
27 -6.7902 1.00000
28 -6.7877 1.00000
29 -6.7507 1.00000
30 -6.7224 1.00000
31 -6.7208 1.00000
32 -6.6392 1.00000
33 -6.6198 1.00000
34 -6.5966 1.00000
35 -6.5206 1.00000
36 -6.5061 1.00000
37 -6.5015 1.00000
38 -6.4114 1.00000
39 -6.3924 1.00000
40 -6.3884 1.00000
41 -6.3702 1.00000
42 -6.3631 1.00000
43 -6.3221 1.00000
44 -6.2530 1.00000
45 -6.2460 1.00000
46 -6.2321 1.00000
47 -6.1950 1.00000
48 -6.1449 1.00000
49 -6.1157 1.00000
50 -6.0740 1.00000
51 -6.0696 1.00000
52 -6.0488 1.00000
53 -6.0404 1.00000
54 -6.0302 1.00000
55 -6.0131 1.00000
56 -6.0043 1.00000
57 -5.9968 1.00000
58 -5.9863 1.00000
59 -5.9844 1.00000
60 -5.9768 1.00000
61 -5.9696 1.00000
62 -5.9664 1.00000
63 -5.9228 1.00000
64 -5.8938 1.00000
65 -5.8606 1.00000
66 -5.8169 1.00000
67 -5.8082 1.00000
68 -5.7590 1.00000
69 -5.7263 1.00000
70 -5.7104 1.00000
71 -5.6558 1.00000
72 -5.6401 1.00000
73 -5.6302 1.00000
74 -5.6248 1.00000
75 -5.5926 1.00000
76 -5.5631 1.00000
77 -5.5563 1.00000
78 -5.4376 1.00000
79 -5.4271 1.00000
80 -5.3268 1.00000
81 -5.3169 1.00000
82 -5.2649 1.00000
83 -5.2585 1.00000
84 -5.2130 1.00000
85 -5.2086 1.00000
86 -5.1924 1.00000
87 -5.1133 1.00000
88 -5.1024 1.00000
89 -5.0885 1.00000
90 -5.0845 1.00000
91 -5.0483 1.00000
92 -5.0425 1.00000
93 -5.0139 1.00000
94 -5.0099 1.00000
95 -4.9889 1.00000
96 -4.9214 1.00000
97 -4.9167 1.00000
98 -4.8653 1.00000
99 -4.8535 1.00000
100 -4.8275 1.00000
101 -4.8104 1.00000
102 -4.7968 1.00000
103 -4.7797 1.00000
104 -4.7737 1.00000
105 -4.7575 1.00000
106 -4.7443 1.00000
107 -4.7156 1.00000
108 -4.6595 1.00000
109 -4.6560 1.00000
110 -4.6329 1.00000
111 -4.6240 1.00000
112 -4.5899 1.00000
113 -4.5796 1.00000
114 -4.5424 1.00000
115 -4.5394 1.00000
116 -4.4993 1.00000
117 -4.4267 1.00000
118 -4.4034 1.00000
119 -4.4008 1.00000
120 -4.3630 1.00000
121 -4.3522 1.00000
122 -4.2956 1.00000
123 -4.2716 1.00000
124 -4.2305 1.00000
125 -4.2142 1.00000
126 -4.1964 1.00000
127 -4.1858 1.00000
128 -4.1692 1.00000
129 -4.1654 1.00000
130 -4.1429 1.00000
131 -4.0912 1.00000
132 -4.0889 1.00000
133 -4.0851 1.00000
134 -4.0760 1.00000
135 -4.0494 1.00000
136 -4.0312 1.00000
137 -4.0210 1.00000
138 -4.0129 1.00000
139 -4.0007 1.00000
140 -3.9859 1.00000
141 -3.9737 1.00000
142 -3.9465 1.00000
143 -3.9173 1.00000
144 -3.9086 1.00000
145 -3.8771 1.00000
146 -3.8037 1.00000
147 -3.7991 1.00000
148 -3.7847 1.00000
149 -3.7807 1.00000
150 -3.7758 1.00000
151 -3.7705 1.00000
152 -3.7485 1.00000
153 -3.7058 1.00000
154 -3.6996 1.00000
155 -3.6875 1.00000
156 -3.6819 1.00000
157 -3.6683 1.00000
158 -3.6564 1.00000
159 -3.6317 1.00000
160 -3.6233 1.00000
161 -3.5957 1.00000
162 -3.5897 1.00000
163 -3.5792 1.00000
164 -3.5758 1.00000
165 -3.5703 1.00000
166 -3.5541 1.00000
167 -3.5479 1.00000
168 -3.5379 1.00000
169 -3.5214 1.00000
170 -3.4714 1.00000
171 -3.4625 1.00000
172 -3.4518 1.00000
173 -3.4448 1.00000
174 -3.4285 1.00000
175 -3.4221 1.00000
176 -3.4132 1.00000
177 -3.4041 1.00000
178 -3.3834 1.00000
179 -3.3796 1.00000
180 -3.3724 1.00000
181 -3.3280 1.00000
182 -3.3110 1.00000
183 -3.2989 1.00000
184 -3.2780 1.00000
185 -3.2711 1.00000
186 -3.2572 1.00000
187 -3.2523 1.00000
188 -3.2364 1.00000
189 -3.2240 1.00000
190 -3.2195 1.00000
191 -3.2084 1.00000
192 -3.1969 1.00000
193 -3.1923 1.00000
194 -3.1885 1.00000
195 -3.1844 1.00000
196 -3.1696 1.00000
197 -3.1532 1.00000
198 -3.1286 1.00000
199 -3.1123 1.00000
200 -3.0254 1.00000
201 -3.0196 1.00000
202 -3.0022 1.00000
203 -2.9358 1.00000
204 -2.9323 1.00000
205 -2.9222 1.00000
206 -2.9066 1.00000
207 -2.9028 1.00000
208 -2.8665 1.00000
209 -2.8105 1.00000
210 -2.8040 1.00000
211 -2.7974 1.00000
212 -2.7916 1.00000
213 -2.7683 1.00000
214 -2.6581 1.00000
215 -2.6389 1.00000
216 -2.6296 1.00000
217 -2.6227 1.00000
218 -2.6192 1.00000
219 -2.5808 1.00000
220 -2.5694 1.00000
221 -2.4830 1.00000
222 -2.4692 1.00000
223 -2.4659 1.00000
224 -2.4575 1.00000
225 -2.4552 1.00000
226 -2.4501 1.00000
227 -2.4466 1.00000
228 -2.4342 1.00000
229 -2.4276 1.00000
230 -2.4259 1.00000
231 -2.4030 1.00000
232 -2.3874 1.00000
233 -2.3667 1.00000
234 -2.3466 1.00000
235 -2.3425 1.00000
236 -2.3315 1.00000
237 -2.2741 1.00000
238 -2.2558 1.00000
239 -2.2476 1.00000
240 -2.2421 1.00000
241 -2.2111 1.00000
242 -2.1947 1.00000
243 -2.1758 1.00000
244 -2.1434 1.00000
245 -2.0833 1.00000
246 -2.0683 1.00000
247 -2.0439 1.00000
248 -2.0303 1.00000
249 -1.9989 1.00000
250 -1.9950 1.00000
251 -1.9890 1.00000
252 -1.9671 1.00000
253 -1.8929 1.00000
254 -1.8853 1.00000
255 -1.8662 1.00000
256 -1.8517 1.00000
257 -1.7897 1.00000
258 -1.7874 1.00000
259 -1.7006 1.00000
260 -1.6929 1.00000
261 -1.6899 1.00000
262 -1.6656 1.00000
263 -1.6541 1.00000
264 -1.6414 1.00000
265 -1.6353 1.00000
266 -1.5951 1.00000
267 -1.5758 1.00000
268 -1.5071 1.00000
269 -1.4959 1.00000
270 -1.4864 1.00000
271 -1.4758 1.00000
272 -1.4711 1.00000
273 -1.4638 1.00000
274 -1.4265 1.00000
275 -1.4180 1.00000
276 -1.4017 1.00000
277 -1.3941 1.00000
278 -1.3905 1.00000
279 -1.3841 1.00000
280 -1.3753 1.00000
281 -1.3579 1.00000
282 -1.3428 1.00000
283 -1.3361 1.00000
284 -1.3074 1.00000
285 -1.2894 1.00000
286 -1.2727 1.00000
287 -1.2602 1.00000
288 -1.2397 1.00000
289 -1.2093 1.00000
290 -1.1879 1.00000
291 -1.1786 1.00000
292 -1.1403 1.00000
293 -1.1280 1.00000
294 -1.1196 1.00000
295 -1.1164 1.00000
296 -1.1065 1.00000
297 -1.0850 1.00000
298 -0.9622 1.00000
299 -0.9560 1.00000
300 -0.9311 1.00000
301 -0.9137 1.00000
302 -0.9021 1.00000
303 -0.8995 1.00000
304 -0.8603 1.00000
305 -0.8516 1.00000
306 -0.8313 1.00000
307 -0.7929 1.00000
308 -0.7831 1.00000
309 -0.7643 1.00000
310 -0.7385 1.00000
311 -0.7192 1.00000
312 -0.7161 1.00000
313 -0.6936 1.00000
314 -0.6664 1.00000
315 -0.6534 1.00000
316 -0.6468 1.00000
317 -0.6074 1.00000
318 -0.6009 1.00000
319 -0.5930 1.00000
320 -0.5844 1.00000
321 -0.5399 1.00000
322 -0.5305 1.00000
323 -0.5001 1.00000
324 -0.4985 1.00000
325 -0.4789 1.00000
326 -0.4750 1.00000
327 -0.4698 1.00000
328 -0.4562 1.00001
329 -0.4509 1.00002
330 -0.4207 1.00057
331 -0.4172 1.00080
332 -0.4083 1.00177
333 -0.4047 1.00238
334 -0.3909 1.00666
335 -0.3864 1.00895
336 -0.3484 1.03539
337 -0.2906 0.54079
338 -0.2772 0.31918
339 -0.2667 0.17108
340 -0.2649 0.14963
341 -0.2193 -0.03260
342 -0.2150 -0.02929
343 -0.2055 -0.02066
344 -0.2046 -0.01979
345 -0.2006 -0.01639
346 -0.1958 -0.01267
347 -0.1735 -0.00278
348 -0.1713 -0.00232
349 -0.0429 -0.00000
350 -0.0208 -0.00000
351 -0.0135 -0.00000
352 0.0105 -0.00000
353 0.0178 -0.00000
354 0.0414 -0.00000
355 0.0495 -0.00000
356 0.0603 -0.00000
357 0.2567 -0.00000
358 0.3717 -0.00000
359 0.3865 -0.00000
360 0.3900 -0.00000
361 0.4761 -0.00000
362 0.5249 -0.00000
363 0.5651 -0.00000
364 0.5796 -0.00000
365 0.6502 -0.00000
366 1.1943 0.00000
367 1.3242 0.00000
368 1.3350 0.00000
369 1.4091 0.00000
370 1.4830 0.00000
371 1.5886 0.00000
372 1.6470 0.00000
373 1.6947 0.00000
374 1.6994 0.00000
375 1.8040 0.00000
376 1.8793 0.00000
377 2.0184 0.00000
378 2.0259 0.00000
379 2.1999 0.00000
380 2.2100 0.00000
381 2.6350 0.00000
382 2.6862 0.00000
383 2.7070 0.00000
384 2.7370 0.00000
385 2.8912 0.00000
386 2.9709 0.00000
387 3.2384 0.00000
388 3.2446 0.00000
389 3.2677 0.00000
390 3.2894 0.00000
391 3.5264 0.00000
392 3.7324 0.00000
393 3.8298 0.00000
394 3.8881 0.00000
395 3.9089 0.00000
396 3.9892 0.00000
397 4.0198 0.00000
398 4.0304 0.00000
399 4.1866 0.00000
400 4.2056 0.00000
401 4.7917 0.00000
402 4.9220 0.00000
403 4.9757 0.00000
404 4.9810 0.00000
405 5.1434 0.00000
406 5.1807 0.00000
407 5.3092 0.00000
408 5.3378 0.00000
409 5.3524 0.00000
410 5.3896 0.00000
411 5.4375 0.00000
412 5.5150 0.00000
413 5.6490 0.00000
414 5.6748 0.00000
415 5.7155 0.00000
416 5.7601 0.00000
417 5.8392 0.00000
418 5.8589 0.00000
419 5.8942 0.00000
420 5.9075 0.00000
421 5.9117 0.00000
422 5.9275 0.00000
423 5.9467 0.00000
424 5.9747 0.00000
425 6.0317 0.00000
426 6.0595 0.00000
427 6.1682 0.00000
428 6.2097 0.00000
429 6.3801 0.00000
430 6.4311 0.00000
431 6.4944 0.00000
432 6.5281 0.00000
433 6.6064 0.00000
434 6.6560 0.00000
435 6.6601 0.00000
436 6.6914 0.00000
437 6.7099 0.00000
438 6.7491 0.00000
439 6.7856 0.00000
440 6.8476 0.00000
441 6.8521 0.00000
442 6.8784 0.00000
443 6.9505 0.00000
444 7.0099 0.00000
445 7.0467 0.00000
446 7.1131 0.00000
447 7.1620 0.00000
448 7.2193 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1660 1.00000
2 -21.3106 1.00000
3 -20.6747 1.00000
4 -20.5353 1.00000
5 -12.4118 1.00000
6 -9.7007 1.00000
7 -9.1899 1.00000
8 -9.1813 1.00000
9 -9.1743 1.00000
10 -9.1023 1.00000
11 -7.8796 1.00000
12 -7.8433 1.00000
13 -7.8345 1.00000
14 -7.4847 1.00000
15 -7.4798 1.00000
16 -7.4787 1.00000
17 -7.2395 1.00000
18 -7.0254 1.00000
19 -7.0103 1.00000
20 -7.0083 1.00000
21 -7.0051 1.00000
22 -7.0001 1.00000
23 -6.9975 1.00000
24 -6.8885 1.00000
25 -6.7587 1.00000
26 -6.7255 1.00000
27 -6.7193 1.00000
28 -6.7068 1.00000
29 -6.7018 1.00000
30 -6.6979 1.00000
31 -6.6504 1.00000
32 -6.6475 1.00000
33 -6.6450 1.00000
34 -6.6413 1.00000
35 -6.6380 1.00000
36 -6.6346 1.00000
37 -6.5346 1.00000
38 -6.5050 1.00000
39 -6.4964 1.00000
40 -6.4934 1.00000
41 -6.4896 1.00000
42 -6.4891 1.00000
43 -6.4481 1.00000
44 -6.4442 1.00000
45 -6.4372 1.00000
46 -6.2618 1.00000
47 -6.2047 1.00000
48 -6.1988 1.00000
49 -6.1953 1.00000
50 -6.1920 1.00000
51 -6.1904 1.00000
52 -6.1669 1.00000
53 -6.0773 1.00000
54 -6.0708 1.00000
55 -6.0660 1.00000
56 -6.0110 1.00000
57 -6.0049 1.00000
58 -6.0012 1.00000
59 -5.9994 1.00000
60 -5.9974 1.00000
61 -5.9362 1.00000
62 -5.7279 1.00000
63 -5.7201 1.00000
64 -5.7150 1.00000
65 -5.7025 1.00000
66 -5.6993 1.00000
67 -5.6967 1.00000
68 -5.6961 1.00000
69 -5.6875 1.00000
70 -5.6806 1.00000
71 -5.6659 1.00000
72 -5.6555 1.00000
73 -5.6483 1.00000
74 -5.5999 1.00000
75 -5.5678 1.00000
76 -5.5574 1.00000
77 -5.5521 1.00000
78 -5.5481 1.00000
79 -5.5465 1.00000
80 -5.5352 1.00000
81 -5.4329 1.00000
82 -5.4289 1.00000
83 -5.4147 1.00000
84 -5.2211 1.00000
85 -5.2097 1.00000
86 -5.2056 1.00000
87 -5.1079 1.00000
88 -5.0866 1.00000
89 -5.0811 1.00000
90 -5.0780 1.00000
91 -5.0762 1.00000
92 -5.0701 1.00000
93 -5.0612 1.00000
94 -5.0570 1.00000
95 -5.0536 1.00000
96 -5.0370 1.00000
97 -5.0336 1.00000
98 -4.9364 1.00000
99 -4.9330 1.00000
100 -4.9305 1.00000
101 -4.8319 1.00000
102 -4.7940 1.00000
103 -4.7471 1.00000
104 -4.7408 1.00000
105 -4.7339 1.00000
106 -4.7277 1.00000
107 -4.7216 1.00000
108 -4.7165 1.00000
109 -4.6920 1.00000
110 -4.5953 1.00000
111 -4.5835 1.00000
112 -4.5793 1.00000
113 -4.4721 1.00000
114 -4.4618 1.00000
115 -4.4528 1.00000
116 -4.3875 1.00000
117 -4.3645 1.00000
118 -4.3617 1.00000
119 -4.3578 1.00000
120 -4.3500 1.00000
121 -4.3478 1.00000
122 -4.3462 1.00000
123 -4.3412 1.00000
124 -4.3391 1.00000
125 -4.3344 1.00000
126 -4.3309 1.00000
127 -4.3064 1.00000
128 -4.1934 1.00000
129 -4.0720 1.00000
130 -4.0615 1.00000
131 -4.0566 1.00000
132 -4.0344 1.00000
133 -4.0282 1.00000
134 -4.0230 1.00000
135 -4.0207 1.00000
136 -3.9999 1.00000
137 -3.9841 1.00000
138 -3.9729 1.00000
139 -3.9550 1.00000
140 -3.9000 1.00000
141 -3.8933 1.00000
142 -3.8765 1.00000
143 -3.8731 1.00000
144 -3.8719 1.00000
145 -3.8595 1.00000
146 -3.7895 1.00000
147 -3.7866 1.00000
148 -3.7818 1.00000
149 -3.7790 1.00000
150 -3.7736 1.00000
151 -3.7709 1.00000
152 -3.7659 1.00000
153 -3.7522 1.00000
154 -3.7428 1.00000
155 -3.7208 1.00000
156 -3.7109 1.00000
157 -3.7061 1.00000
158 -3.6972 1.00000
159 -3.6846 1.00000
160 -3.6738 1.00000
161 -3.6596 1.00000
162 -3.6313 1.00000
163 -3.6253 1.00000
164 -3.6032 1.00000
165 -3.5745 1.00000
166 -3.5682 1.00000
167 -3.5452 1.00000
168 -3.4975 1.00000
169 -3.4946 1.00000
170 -3.4918 1.00000
171 -3.4835 1.00000
172 -3.4810 1.00000
173 -3.4776 1.00000
174 -3.4748 1.00000
175 -3.4703 1.00000
176 -3.4584 1.00000
177 -3.4414 1.00000
178 -3.4336 1.00000
179 -3.4254 1.00000
180 -3.4002 1.00000
181 -3.3972 1.00000
182 -3.3927 1.00000
183 -3.3514 1.00000
184 -3.3432 1.00000
185 -3.3356 1.00000
186 -3.3195 1.00000
187 -3.3112 1.00000
188 -3.3034 1.00000
189 -3.2777 1.00000
190 -3.2380 1.00000
191 -3.2144 1.00000
192 -3.1839 1.00000
193 -3.1679 1.00000
194 -3.1629 1.00000
195 -3.1583 1.00000
196 -3.1431 1.00000
197 -3.0634 1.00000
198 -3.0581 1.00000
199 -3.0441 1.00000
200 -3.0417 1.00000
201 -3.0310 1.00000
202 -3.0041 1.00000
203 -2.9808 1.00000
204 -2.9721 1.00000
205 -2.9391 1.00000
206 -2.9002 1.00000
207 -2.8693 1.00000
208 -2.8654 1.00000
209 -2.7731 1.00000
210 -2.7529 1.00000
211 -2.7486 1.00000
212 -2.6006 1.00000
213 -2.5098 1.00000
214 -2.5021 1.00000
215 -2.4832 1.00000
216 -2.4332 1.00000
217 -2.4159 1.00000
218 -2.4108 1.00000
219 -2.4075 1.00000
220 -2.4050 1.00000
221 -2.4010 1.00000
222 -2.3778 1.00000
223 -2.3699 1.00000
224 -2.3659 1.00000
225 -2.3585 1.00000
226 -2.3186 1.00000
227 -2.3145 1.00000
228 -2.3010 1.00000
229 -2.2890 1.00000
230 -2.2689 1.00000
231 -2.2587 1.00000
232 -2.2545 1.00000
233 -2.2490 1.00000
234 -2.2455 1.00000
235 -2.2377 1.00000
236 -2.2222 1.00000
237 -2.2154 1.00000
238 -2.2123 1.00000
239 -2.1449 1.00000
240 -2.1374 1.00000
241 -2.1280 1.00000
242 -2.1236 1.00000
243 -2.1107 1.00000
244 -2.1079 1.00000
245 -2.0960 1.00000
246 -2.0666 1.00000
247 -2.0063 1.00000
248 -1.9923 1.00000
249 -1.9892 1.00000
250 -1.9830 1.00000
251 -1.9785 1.00000
252 -1.9672 1.00000
253 -1.9600 1.00000
254 -1.9530 1.00000
255 -1.9422 1.00000
256 -1.9355 1.00000
257 -1.9241 1.00000
258 -1.8926 1.00000
259 -1.8882 1.00000
260 -1.8819 1.00000
261 -1.8470 1.00000
262 -1.6597 1.00000
263 -1.6502 1.00000
264 -1.5852 1.00000
265 -1.5507 1.00000
266 -1.5378 1.00000
267 -1.5289 1.00000
268 -1.4908 1.00000
269 -1.4846 1.00000
270 -1.4812 1.00000
271 -1.4769 1.00000
272 -1.4750 1.00000
273 -1.4508 1.00000
274 -1.3820 1.00000
275 -1.3777 1.00000
276 -1.3586 1.00000
277 -1.2768 1.00000
278 -1.2732 1.00000
279 -1.2695 1.00000
280 -1.2654 1.00000
281 -1.2630 1.00000
282 -1.2593 1.00000
283 -1.2466 1.00000
284 -1.2405 1.00000
285 -1.2100 1.00000
286 -1.1482 1.00000
287 -1.1303 1.00000
288 -1.1195 1.00000
289 -1.1146 1.00000
290 -1.1115 1.00000
291 -1.1059 1.00000
292 -1.1027 1.00000
293 -1.0994 1.00000
294 -1.0954 1.00000
295 -1.0931 1.00000
296 -1.0840 1.00000
297 -1.0692 1.00000
298 -1.0655 1.00000
299 -1.0609 1.00000
300 -1.0480 1.00000
301 -1.0045 1.00000
302 -0.9948 1.00000
303 -0.9589 1.00000
304 -0.8902 1.00000
305 -0.8188 1.00000
306 -0.8149 1.00000
307 -0.8091 1.00000
308 -0.7991 1.00000
309 -0.7937 1.00000
310 -0.7725 1.00000
311 -0.6987 1.00000
312 -0.6968 1.00000
313 -0.6918 1.00000
314 -0.6282 1.00000
315 -0.6226 1.00000
316 -0.6173 1.00000
317 -0.6165 1.00000
318 -0.6105 1.00000
319 -0.5957 1.00000
320 -0.5865 1.00000
321 -0.5784 1.00000
322 -0.5735 1.00000
323 -0.5277 1.00000
324 -0.5203 1.00000
325 -0.5161 1.00000
326 -0.5154 1.00000
327 -0.5076 1.00000
328 -0.5053 1.00000
329 -0.4764 1.00000
330 -0.4713 1.00000
331 -0.4657 1.00000
332 -0.4609 1.00001
333 -0.4580 1.00001
334 -0.4541 1.00001
335 -0.4511 1.00002
336 -0.4484 1.00003
337 -0.4432 1.00005
338 -0.4370 1.00011
339 -0.4358 1.00012
340 -0.4248 1.00038
341 -0.4084 1.00175
342 -0.4030 1.00273
343 -0.3187 0.92451
344 -0.1789 -0.00420
345 -0.1737 -0.00282
346 -0.1710 -0.00226
347 -0.1668 -0.00159
348 -0.1593 -0.00081
349 -0.1484 -0.00028
350 -0.1228 -0.00002
351 -0.1193 -0.00001
352 -0.1111 -0.00000
353 0.1590 -0.00000
354 0.1651 -0.00000
355 0.1746 -0.00000
356 0.1763 -0.00000
357 0.1796 -0.00000
358 0.1830 -0.00000
359 0.3887 -0.00000
360 0.3951 -0.00000
361 0.4018 -0.00000
362 0.4044 -0.00000
363 0.4085 -0.00000
364 0.4110 -0.00000
365 0.5086 -0.00000
366 0.5271 -0.00000
367 0.5722 -0.00000
368 0.9262 -0.00000
369 0.9562 -0.00000
370 1.0350 -0.00000
371 1.4073 0.00000
372 1.4226 0.00000
373 1.4458 0.00000
374 1.4560 0.00000
375 1.4723 0.00000
376 1.5684 0.00000
377 2.4399 0.00000
378 2.5049 0.00000
379 2.5461 0.00000
380 2.5993 0.00000
381 2.6252 0.00000
382 2.7042 0.00000
383 3.0076 0.00000
384 3.0160 0.00000
385 3.0246 0.00000
386 3.4185 0.00000
387 3.4848 0.00000
388 3.4970 0.00000
389 3.5312 0.00000
390 3.6826 0.00000
391 3.7218 0.00000
392 3.7374 0.00000
393 3.7590 0.00000
394 3.7939 0.00000
395 3.9213 0.00000
396 3.9550 0.00000
397 3.9922 0.00000
398 4.0160 0.00000
399 4.3562 0.00000
400 4.3625 0.00000
401 4.3922 0.00000
402 4.6164 0.00000
403 4.6604 0.00000
404 4.6671 0.00000
405 4.7497 0.00000
406 4.9940 0.00000
407 5.1776 0.00000
408 5.2813 0.00000
409 5.3430 0.00000
410 5.4107 0.00000
411 5.4638 0.00000
412 5.4946 0.00000
413 5.6703 0.00000
414 5.6802 0.00000
415 5.6955 0.00000
416 5.7542 0.00000
417 5.7915 0.00000
418 5.8190 0.00000
419 5.9245 0.00000
420 5.9497 0.00000
421 5.9792 0.00000
422 6.0488 0.00000
423 6.1050 0.00000
424 6.2149 0.00000
425 6.2848 0.00000
426 6.3183 0.00000
427 6.3483 0.00000
428 6.3684 0.00000
429 6.3980 0.00000
430 6.4112 0.00000
431 6.4289 0.00000
432 6.4703 0.00000
433 6.5248 0.00000
434 6.5662 0.00000
435 6.5715 0.00000
436 6.5959 0.00000
437 6.6920 0.00000
438 6.8033 0.00000
439 6.8631 0.00000
440 6.9131 0.00000
441 6.9236 0.00000
442 6.9944 0.00000
443 7.1862 0.00000
444 7.3046 0.00000
445 7.3686 0.00000
446 7.4230 0.00000
447 7.4797 0.00000
448 7.5487 0.00000
Fermi energy: -0.2881515236
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1660 1.00000
2 -21.3105 1.00000
3 -20.6747 1.00000
4 -20.5353 1.00000
5 -12.4119 1.00000
6 -9.8907 1.00000
7 -9.6976 1.00000
8 -9.1091 1.00000
9 -8.5347 1.00000
10 -8.0606 1.00000
11 -8.0514 1.00000
12 -8.0499 1.00000
13 -8.0456 1.00000
14 -8.0420 1.00000
15 -8.0392 1.00000
16 -7.4743 1.00000
17 -7.3658 1.00000
18 -7.2034 1.00000
19 -7.1266 1.00000
20 -7.1184 1.00000
21 -7.1149 1.00000
22 -7.0326 1.00000
23 -6.9764 1.00000
24 -6.9740 1.00000
25 -6.9723 1.00000
26 -6.9625 1.00000
27 -6.9574 1.00000
28 -6.9559 1.00000
29 -6.9525 1.00000
30 -6.9369 1.00000
31 -6.8265 1.00000
32 -6.5266 1.00000
33 -6.5151 1.00000
34 -6.5116 1.00000
35 -6.4179 1.00000
36 -6.2178 1.00000
37 -6.2169 1.00000
38 -6.2136 1.00000
39 -6.2123 1.00000
40 -6.2079 1.00000
41 -6.2060 1.00000
42 -6.2027 1.00000
43 -6.2021 1.00000
44 -6.2017 1.00000
45 -6.1997 1.00000
46 -6.1978 1.00000
47 -6.1954 1.00000
48 -6.1927 1.00000
49 -6.1894 1.00000
50 -6.1324 1.00000
51 -6.1085 1.00000
52 -6.1069 1.00000
53 -6.0685 1.00000
54 -6.0505 1.00000
55 -6.0476 1.00000
56 -6.0407 1.00000
57 -6.0387 1.00000
58 -6.0373 1.00000
59 -6.0175 1.00000
60 -5.8670 1.00000
61 -5.8534 1.00000
62 -5.8510 1.00000
63 -5.8471 1.00000
64 -5.8379 1.00000
65 -5.7719 1.00000
66 -5.7265 1.00000
67 -5.7236 1.00000
68 -5.7228 1.00000
69 -5.7182 1.00000
70 -5.7165 1.00000
71 -5.7131 1.00000
72 -5.6208 1.00000
73 -5.3854 1.00000
74 -5.3762 1.00000
75 -5.3749 1.00000
76 -5.3707 1.00000
77 -5.3704 1.00000
78 -5.3603 1.00000
79 -5.2934 1.00000
80 -5.2771 1.00000
81 -5.2623 1.00000
82 -5.2355 1.00000
83 -5.2167 1.00000
84 -5.2124 1.00000
85 -5.2104 1.00000
86 -5.2055 1.00000
87 -5.2036 1.00000
88 -5.1765 1.00000
89 -5.1739 1.00000
90 -5.1718 1.00000
91 -5.1687 1.00000
92 -5.1649 1.00000
93 -5.1593 1.00000
94 -4.8331 1.00000
95 -4.7797 1.00000
96 -4.7757 1.00000
97 -4.7609 1.00000
98 -4.7565 1.00000
99 -4.7530 1.00000
100 -4.7454 1.00000
101 -4.7128 1.00000
102 -4.7105 1.00000
103 -4.7068 1.00000
104 -4.7040 1.00000
105 -4.7013 1.00000
106 -4.6996 1.00000
107 -4.6980 1.00000
108 -4.6952 1.00000
109 -4.6934 1.00000
110 -4.6902 1.00000
111 -4.6866 1.00000
112 -4.6556 1.00000
113 -4.5791 1.00000
114 -4.5715 1.00000
115 -4.5674 1.00000
116 -4.5651 1.00000
117 -4.5647 1.00000
118 -4.5578 1.00000
119 -4.3532 1.00000
120 -4.2875 1.00000
121 -4.2861 1.00000
122 -4.2781 1.00000
123 -4.2719 1.00000
124 -4.2681 1.00000
125 -4.2652 1.00000
126 -4.2630 1.00000
127 -4.2537 1.00000
128 -4.1980 1.00000
129 -4.1948 1.00000
130 -4.1814 1.00000
131 -4.1637 1.00000
132 -4.1471 1.00000
133 -4.1270 1.00000
134 -4.1180 1.00000
135 -4.1168 1.00000
136 -4.1119 1.00000
137 -4.1106 1.00000
138 -4.0402 1.00000
139 -3.9819 1.00000
140 -3.9771 1.00000
141 -3.9735 1.00000
142 -3.9717 1.00000
143 -3.9669 1.00000
144 -3.9569 1.00000
145 -3.9524 1.00000
146 -3.9479 1.00000
147 -3.9241 1.00000
148 -3.8403 1.00000
149 -3.8389 1.00000
150 -3.7474 1.00000
151 -3.7437 1.00000
152 -3.7427 1.00000
153 -3.7383 1.00000
154 -3.7304 1.00000
155 -3.7167 1.00000
156 -3.6662 1.00000
157 -3.6511 1.00000
158 -3.6386 1.00000
159 -3.6378 1.00000
160 -3.4989 1.00000
161 -3.4922 1.00000
162 -3.4859 1.00000
163 -3.4816 1.00000
164 -3.4803 1.00000
165 -3.4785 1.00000
166 -3.4213 1.00000
167 -3.3921 1.00000
168 -3.3875 1.00000
169 -3.3855 1.00000
170 -3.3758 1.00000
171 -3.3683 1.00000
172 -3.3614 1.00000
173 -3.3563 1.00000
174 -3.3260 1.00000
175 -3.3136 1.00000
176 -3.3112 1.00000
177 -3.3006 1.00000
178 -3.2945 1.00000
179 -3.2923 1.00000
180 -3.2900 1.00000
181 -3.2872 1.00000
182 -3.2842 1.00000
183 -3.2814 1.00000
184 -3.2796 1.00000
185 -3.2780 1.00000
186 -3.2742 1.00000
187 -3.2727 1.00000
188 -3.2710 1.00000
189 -3.2691 1.00000
190 -3.2636 1.00000
191 -3.2590 1.00000
192 -3.2577 1.00000
193 -3.2529 1.00000
194 -3.2159 1.00000
195 -3.1629 1.00000
196 -3.1530 1.00000
197 -3.1495 1.00000
198 -3.1423 1.00000
199 -3.1401 1.00000
200 -3.1267 1.00000
201 -3.1030 1.00000
202 -3.0955 1.00000
203 -3.0875 1.00000
204 -3.0786 1.00000
205 -3.0731 1.00000
206 -3.0521 1.00000
207 -3.0216 1.00000
208 -2.9988 1.00000
209 -2.9893 1.00000
210 -2.9819 1.00000
211 -2.9718 1.00000
212 -2.9694 1.00000
213 -2.9599 1.00000
214 -2.9558 1.00000
215 -2.9328 1.00000
216 -2.8045 1.00000
217 -2.5895 1.00000
218 -2.5823 1.00000
219 -2.5802 1.00000
220 -2.5793 1.00000
221 -2.5705 1.00000
222 -2.5693 1.00000
223 -2.5656 1.00000
224 -2.5227 1.00000
225 -2.5207 1.00000
226 -2.5155 1.00000
227 -2.5111 1.00000
228 -2.5085 1.00000
229 -2.5028 1.00000
230 -2.4618 1.00000
231 -2.4574 1.00000
232 -2.4504 1.00000
233 -2.3970 1.00000
234 -2.3900 1.00000
235 -2.3864 1.00000
236 -2.3184 1.00000
237 -2.3140 1.00000
238 -2.3097 1.00000
239 -2.3036 1.00000
240 -2.2987 1.00000
241 -2.2920 1.00000
242 -2.2739 1.00000
243 -2.2246 1.00000
244 -2.2190 1.00000
245 -2.2176 1.00000
246 -2.2107 1.00000
247 -2.1441 1.00000
248 -2.0586 1.00000
249 -1.9489 1.00000
250 -1.9327 1.00000
251 -1.9296 1.00000
252 -1.9140 1.00000
253 -1.9121 1.00000
254 -1.9100 1.00000
255 -1.8783 1.00000
256 -1.8583 1.00000
257 -1.8543 1.00000
258 -1.8444 1.00000
259 -1.8375 1.00000
260 -1.8305 1.00000
261 -1.8294 1.00000
262 -1.8282 1.00000
263 -1.8053 1.00000
264 -1.8016 1.00000
265 -1.8005 1.00000
266 -1.7976 1.00000
267 -1.7954 1.00000
268 -1.7853 1.00000
269 -1.6412 1.00000
270 -1.6327 1.00000
271 -1.6285 1.00000
272 -1.6216 1.00000
273 -1.6127 1.00000
274 -1.6074 1.00000
275 -1.5758 1.00000
276 -1.5621 1.00000
277 -1.5610 1.00000
278 -1.5551 1.00000
279 -1.5377 1.00000
280 -1.5240 1.00000
281 -1.5145 1.00000
282 -1.5113 1.00000
283 -1.5026 1.00000
284 -1.4961 1.00000
285 -1.4887 1.00000
286 -1.4788 1.00000
287 -1.4676 1.00000
288 -1.3615 1.00000
289 -1.3550 1.00000
290 -1.3490 1.00000
291 -1.3447 1.00000
292 -1.3394 1.00000
293 -1.3359 1.00000
294 -1.3181 1.00000
295 -1.2390 1.00000
296 -1.2327 1.00000
297 -1.2266 1.00000
298 -1.0644 1.00000
299 -1.0395 1.00000
300 -1.0241 1.00000
301 -0.8381 1.00000
302 -0.8301 1.00000
303 -0.8240 1.00000
304 -0.8206 1.00000
305 -0.8190 1.00000
306 -0.8141 1.00000
307 -0.7613 1.00000
308 -0.7566 1.00000
309 -0.6844 1.00000
310 -0.6426 1.00000
311 -0.6300 1.00000
312 -0.6234 1.00000
313 -0.6206 1.00000
314 -0.6047 1.00000
315 -0.5627 1.00000
316 -0.5105 1.00000
317 -0.5014 1.00000
318 -0.4562 1.00001
319 -0.4233 1.00044
320 -0.4192 1.00066
321 -0.4167 1.00084
322 -0.3199 0.93536
323 -0.3007 0.70521
324 -0.2614 0.11144
325 -0.2575 0.07426
326 -0.2559 0.06085
327 -0.2514 0.02827
328 -0.2494 0.01675
329 -0.2476 0.00717
330 -0.2454 -0.00265
331 -0.2408 -0.01868
332 -0.2379 -0.02559
333 -0.2325 -0.03325
334 -0.2323 -0.03344
335 -0.2182 -0.03181
336 -0.1882 -0.00801
337 -0.1873 -0.00758
338 -0.1824 -0.00540
339 -0.0550 -0.00000
340 -0.0375 -0.00000
341 -0.0185 -0.00000
342 -0.0166 -0.00000
343 -0.0084 -0.00000
344 -0.0077 -0.00000
345 -0.0053 -0.00000
346 0.0019 -0.00000
347 0.0072 -0.00000
348 0.0101 -0.00000
349 0.0146 -0.00000
350 0.0163 -0.00000
351 0.0209 -0.00000
352 0.0241 -0.00000
353 0.1270 -0.00000
354 0.2865 -0.00000
355 0.2903 -0.00000
356 0.2978 -0.00000
357 0.3261 -0.00000
358 0.3268 -0.00000
359 0.3279 -0.00000
360 0.3982 -0.00000
361 0.6503 -0.00000
362 0.6679 -0.00000
363 0.7169 -0.00000
364 1.7754 0.00000
365 1.7778 0.00000
366 1.7806 0.00000
367 1.7809 0.00000
368 1.7827 0.00000
369 1.7840 0.00000
370 1.9955 0.00000
371 2.0262 0.00000
372 2.0860 0.00000
373 2.0970 0.00000
374 2.1033 0.00000
375 2.1055 0.00000
376 2.1214 0.00000
377 2.1442 0.00000
378 2.2116 0.00000
379 2.2970 0.00000
380 2.3075 0.00000
381 2.3108 0.00000
382 2.3183 0.00000
383 2.3231 0.00000
384 2.3939 0.00000
385 2.4453 0.00000
386 2.4496 0.00000
387 2.4682 0.00000
388 2.7837 0.00000
389 2.7887 0.00000
390 2.8046 0.00000
391 3.2874 0.00000
392 3.3950 0.00000
393 3.4148 0.00000
394 3.4276 0.00000
395 3.4609 0.00000
396 3.5114 0.00000
397 3.7674 0.00000
398 4.2426 0.00000
399 4.3587 0.00000
400 4.4099 0.00000
401 4.4293 0.00000
402 4.4401 0.00000
403 4.5331 0.00000
404 4.8440 0.00000
405 4.8690 0.00000
406 5.1985 0.00000
407 5.2293 0.00000
408 5.2563 0.00000
409 5.3000 0.00000
410 5.3168 0.00000
411 5.3294 0.00000
412 5.3772 0.00000
413 5.6434 0.00000
414 5.7017 0.00000
415 5.7211 0.00000
416 5.7679 0.00000
417 5.8138 0.00000
418 5.8343 0.00000
419 5.8710 0.00000
420 5.9512 0.00000
421 6.0575 0.00000
422 6.2203 0.00000
423 6.2431 0.00000
424 6.2993 0.00000
425 6.3359 0.00000
426 6.3792 0.00000
427 6.3891 0.00000
428 6.3979 0.00000
429 6.4762 0.00000
430 6.5553 0.00000
431 6.7798 0.00000
432 6.8006 0.00000
433 6.8676 0.00000
434 6.9220 0.00000
435 6.9562 0.00000
436 7.0790 0.00000
437 7.0913 0.00000
438 7.1144 0.00000
439 7.2884 0.00000
440 7.3421 0.00000
441 7.4264 0.00000
442 7.4905 0.00000
443 7.5276 0.00000
444 7.5615 0.00000
445 7.6019 0.00000
446 7.6155 0.00000
447 7.6435 0.00000
448 7.6611 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1660 1.00000
2 -21.3105 1.00000
3 -20.6746 1.00000
4 -20.5353 1.00000
5 -12.4118 1.00000
6 -9.7054 1.00000
7 -9.6394 1.00000
8 -9.1098 1.00000
9 -8.9645 1.00000
10 -8.3560 1.00000
11 -8.3521 1.00000
12 -8.2949 1.00000
13 -7.6648 1.00000
14 -7.4662 1.00000
15 -7.4624 1.00000
16 -7.3411 1.00000
17 -7.3139 1.00000
18 -7.1545 1.00000
19 -7.1330 1.00000
20 -7.1278 1.00000
21 -7.1206 1.00000
22 -7.0714 1.00000
23 -6.9501 1.00000
24 -6.9466 1.00000
25 -6.8965 1.00000
26 -6.8656 1.00000
27 -6.7887 1.00000
28 -6.7875 1.00000
29 -6.7531 1.00000
30 -6.7236 1.00000
31 -6.7220 1.00000
32 -6.6314 1.00000
33 -6.6206 1.00000
34 -6.6015 1.00000
35 -6.5204 1.00000
36 -6.5087 1.00000
37 -6.5007 1.00000
38 -6.4148 1.00000
39 -6.3925 1.00000
40 -6.3899 1.00000
41 -6.3722 1.00000
42 -6.3600 1.00000
43 -6.3267 1.00000
44 -6.2555 1.00000
45 -6.2466 1.00000
46 -6.2234 1.00000
47 -6.1730 1.00000
48 -6.1448 1.00000
49 -6.1065 1.00000
50 -6.0775 1.00000
51 -6.0741 1.00000
52 -6.0508 1.00000
53 -6.0432 1.00000
54 -6.0311 1.00000
55 -6.0258 1.00000
56 -6.0045 1.00000
57 -5.9923 1.00000
58 -5.9870 1.00000
59 -5.9828 1.00000
60 -5.9754 1.00000
61 -5.9713 1.00000
62 -5.9689 1.00000
63 -5.9041 1.00000
64 -5.8943 1.00000
65 -5.8781 1.00000
66 -5.8199 1.00000
67 -5.8126 1.00000
68 -5.7496 1.00000
69 -5.7305 1.00000
70 -5.7074 1.00000
71 -5.6588 1.00000
72 -5.6394 1.00000
73 -5.6316 1.00000
74 -5.6252 1.00000
75 -5.6007 1.00000
76 -5.5601 1.00000
77 -5.5555 1.00000
78 -5.4403 1.00000
79 -5.4330 1.00000
80 -5.3273 1.00000
81 -5.3218 1.00000
82 -5.2664 1.00000
83 -5.2576 1.00000
84 -5.2194 1.00000
85 -5.2009 1.00000
86 -5.1913 1.00000
87 -5.1131 1.00000
88 -5.1071 1.00000
89 -5.0882 1.00000
90 -5.0831 1.00000
91 -5.0496 1.00000
92 -5.0370 1.00000
93 -5.0240 1.00000
94 -5.0072 1.00000
95 -4.9779 1.00000
96 -4.9251 1.00000
97 -4.9168 1.00000
98 -4.8698 1.00000
99 -4.8561 1.00000
100 -4.8167 1.00000
101 -4.8102 1.00000
102 -4.8035 1.00000
103 -4.7823 1.00000
104 -4.7735 1.00000
105 -4.7463 1.00000
106 -4.7408 1.00000
107 -4.7331 1.00000
108 -4.6639 1.00000
109 -4.6540 1.00000
110 -4.6213 1.00000
111 -4.6151 1.00000
112 -4.5956 1.00000
113 -4.5903 1.00000
114 -4.5430 1.00000
115 -4.5376 1.00000
116 -4.5019 1.00000
117 -4.4071 1.00000
118 -4.4007 1.00000
119 -4.3865 1.00000
120 -4.3685 1.00000
121 -4.3540 1.00000
122 -4.3171 1.00000
123 -4.2903 1.00000
124 -4.2276 1.00000
125 -4.2096 1.00000
126 -4.2004 1.00000
127 -4.1917 1.00000
128 -4.1783 1.00000
129 -4.1600 1.00000
130 -4.1292 1.00000
131 -4.1036 1.00000
132 -4.0925 1.00000
133 -4.0884 1.00000
134 -4.0769 1.00000
135 -4.0624 1.00000
136 -4.0327 1.00000
137 -4.0203 1.00000
138 -4.0099 1.00000
139 -3.9939 1.00000
140 -3.9792 1.00000
141 -3.9656 1.00000
142 -3.9525 1.00000
143 -3.9267 1.00000
144 -3.9082 1.00000
145 -3.8824 1.00000
146 -3.8100 1.00000
147 -3.7946 1.00000
148 -3.7921 1.00000
149 -3.7828 1.00000
150 -3.7728 1.00000
151 -3.7672 1.00000
152 -3.7515 1.00000
153 -3.7123 1.00000
154 -3.7028 1.00000
155 -3.6857 1.00000
156 -3.6777 1.00000
157 -3.6605 1.00000
158 -3.6537 1.00000
159 -3.6301 1.00000
160 -3.6187 1.00000
161 -3.5897 1.00000
162 -3.5839 1.00000
163 -3.5777 1.00000
164 -3.5687 1.00000
165 -3.5645 1.00000
166 -3.5552 1.00000
167 -3.5274 1.00000
168 -3.5212 1.00000
169 -3.5186 1.00000
170 -3.4671 1.00000
171 -3.4602 1.00000
172 -3.4487 1.00000
173 -3.4363 1.00000
174 -3.4214 1.00000
175 -3.4154 1.00000
176 -3.4057 1.00000
177 -3.3994 1.00000
178 -3.3832 1.00000
179 -3.3777 1.00000
180 -3.3679 1.00000
181 -3.3376 1.00000
182 -3.3090 1.00000
183 -3.2954 1.00000
184 -3.2780 1.00000
185 -3.2684 1.00000
186 -3.2585 1.00000
187 -3.2526 1.00000
188 -3.2417 1.00000
189 -3.2369 1.00000
190 -3.2214 1.00000
191 -3.2191 1.00000
192 -3.2145 1.00000
193 -3.2098 1.00000
194 -3.1891 1.00000
195 -3.1880 1.00000
196 -3.1754 1.00000
197 -3.1635 1.00000
198 -3.1209 1.00000
199 -3.1135 1.00000
200 -3.0345 1.00000
201 -3.0167 1.00000
202 -2.9872 1.00000
203 -2.9385 1.00000
204 -2.9289 1.00000
205 -2.9238 1.00000
206 -2.9089 1.00000
207 -2.8974 1.00000
208 -2.8741 1.00000
209 -2.8093 1.00000
210 -2.8032 1.00000
211 -2.7953 1.00000
212 -2.7874 1.00000
213 -2.7790 1.00000
214 -2.6498 1.00000
215 -2.6401 1.00000
216 -2.6306 1.00000
217 -2.6260 1.00000
218 -2.6182 1.00000
219 -2.5885 1.00000
220 -2.5543 1.00000
221 -2.4822 1.00000
222 -2.4669 1.00000
223 -2.4619 1.00000
224 -2.4575 1.00000
225 -2.4534 1.00000
226 -2.4490 1.00000
227 -2.4453 1.00000
228 -2.4386 1.00000
229 -2.4263 1.00000
230 -2.4210 1.00000
231 -2.4086 1.00000
232 -2.3855 1.00000
233 -2.3676 1.00000
234 -2.3605 1.00000
235 -2.3446 1.00000
236 -2.3388 1.00000
237 -2.2645 1.00000
238 -2.2536 1.00000
239 -2.2409 1.00000
240 -2.2365 1.00000
241 -2.2179 1.00000
242 -2.1963 1.00000
243 -2.1832 1.00000
244 -2.1493 1.00000
245 -2.0975 1.00000
246 -2.0725 1.00000
247 -2.0481 1.00000
248 -2.0228 1.00000
249 -2.0088 1.00000
250 -1.9959 1.00000
251 -1.9777 1.00000
252 -1.9718 1.00000
253 -1.8943 1.00000
254 -1.8820 1.00000
255 -1.8662 1.00000
256 -1.8407 1.00000
257 -1.7951 1.00000
258 -1.7873 1.00000
259 -1.7019 1.00000
260 -1.6861 1.00000
261 -1.6837 1.00000
262 -1.6630 1.00000
263 -1.6541 1.00000
264 -1.6424 1.00000
265 -1.6389 1.00000
266 -1.5952 1.00000
267 -1.5833 1.00000
268 -1.5131 1.00000
269 -1.4976 1.00000
270 -1.4828 1.00000
271 -1.4772 1.00000
272 -1.4698 1.00000
273 -1.4552 1.00000
274 -1.4267 1.00000
275 -1.4154 1.00000
276 -1.3977 1.00000
277 -1.3921 1.00000
278 -1.3904 1.00000
279 -1.3851 1.00000
280 -1.3746 1.00000
281 -1.3584 1.00000
282 -1.3463 1.00000
283 -1.3388 1.00000
284 -1.3070 1.00000
285 -1.2908 1.00000
286 -1.2718 1.00000
287 -1.2588 1.00000
288 -1.2335 1.00000
289 -1.2239 1.00000
290 -1.1882 1.00000
291 -1.1819 1.00000
292 -1.1413 1.00000
293 -1.1244 1.00000
294 -1.1223 1.00000
295 -1.1196 1.00000
296 -1.1074 1.00000
297 -1.0763 1.00000
298 -0.9630 1.00000
299 -0.9560 1.00000
300 -0.9217 1.00000
301 -0.9132 1.00000
302 -0.9025 1.00000
303 -0.8934 1.00000
304 -0.8694 1.00000
305 -0.8474 1.00000
306 -0.8320 1.00000
307 -0.7919 1.00000
308 -0.7834 1.00000
309 -0.7654 1.00000
310 -0.7292 1.00000
311 -0.7191 1.00000
312 -0.7142 1.00000
313 -0.7052 1.00000
314 -0.6667 1.00000
315 -0.6538 1.00000
316 -0.6489 1.00000
317 -0.6120 1.00000
318 -0.6024 1.00000
319 -0.5926 1.00000
320 -0.5866 1.00000
321 -0.5380 1.00000
322 -0.5262 1.00000
323 -0.5014 1.00000
324 -0.4925 1.00000
325 -0.4775 1.00000
326 -0.4721 1.00000
327 -0.4687 1.00000
328 -0.4552 1.00001
329 -0.4497 1.00002
330 -0.4225 1.00048
331 -0.4177 1.00076
332 -0.4088 1.00169
333 -0.4049 1.00235
334 -0.4005 1.00332
335 -0.3884 1.00787
336 -0.3642 1.02674
337 -0.3020 0.72521
338 -0.2816 0.39056
339 -0.2762 0.30346
340 -0.2684 0.19284
341 -0.2227 -0.03449
342 -0.2172 -0.03104
343 -0.2096 -0.02440
344 -0.2079 -0.02286
345 -0.2016 -0.01719
346 -0.1994 -0.01540
347 -0.1751 -0.00314
348 -0.1710 -0.00227
349 -0.0459 -0.00000
350 -0.0215 -0.00000
351 -0.0141 -0.00000
352 0.0162 -0.00000
353 0.0187 -0.00000
354 0.0442 -0.00000
355 0.0532 -0.00000
356 0.0609 -0.00000
357 0.2581 -0.00000
358 0.3670 -0.00000
359 0.3880 -0.00000
360 0.3893 -0.00000
361 0.4961 -0.00000
362 0.5190 -0.00000
363 0.5681 -0.00000
364 0.5746 -0.00000
365 0.6424 -0.00000
366 1.1995 0.00000
367 1.3211 0.00000
368 1.3287 0.00000
369 1.4188 0.00000
370 1.4994 0.00000
371 1.5983 0.00000
372 1.6262 0.00000
373 1.6955 0.00000
374 1.6988 0.00000
375 1.8101 0.00000
376 1.8558 0.00000
377 2.0159 0.00000
378 2.0391 0.00000
379 2.1956 0.00000
380 2.2195 0.00000
381 2.6460 0.00000
382 2.6722 0.00000
383 2.7108 0.00000
384 2.7458 0.00000
385 2.9032 0.00000
386 2.9727 0.00000
387 3.2323 0.00000
388 3.2416 0.00000
389 3.2544 0.00000
390 3.2911 0.00000
391 3.5663 0.00000
392 3.7117 0.00000
393 3.7884 0.00000
394 3.8745 0.00000
395 3.9416 0.00000
396 4.0094 0.00000
397 4.0330 0.00000
398 4.0852 0.00000
399 4.1715 0.00000
400 4.2051 0.00000
401 4.7331 0.00000
402 4.9619 0.00000
403 4.9756 0.00000
404 4.9950 0.00000
405 5.1449 0.00000
406 5.1722 0.00000
407 5.2768 0.00000
408 5.3508 0.00000
409 5.3888 0.00000
410 5.4140 0.00000
411 5.4466 0.00000
412 5.5329 0.00000
413 5.6499 0.00000
414 5.6775 0.00000
415 5.7035 0.00000
416 5.8176 0.00000
417 5.8492 0.00000
418 5.8692 0.00000
419 5.8957 0.00000
420 5.9055 0.00000
421 5.9145 0.00000
422 5.9308 0.00000
423 5.9879 0.00000
424 6.0119 0.00000
425 6.0624 0.00000
426 6.1502 0.00000
427 6.2850 0.00000
428 6.3289 0.00000
429 6.3858 0.00000
430 6.5321 0.00000
431 6.5768 0.00000
432 6.6132 0.00000
433 6.6609 0.00000
434 6.6744 0.00000
435 6.7011 0.00000
436 6.7269 0.00000
437 6.7515 0.00000
438 6.7700 0.00000
439 6.8121 0.00000
440 6.8613 0.00000
441 6.8962 0.00000
442 6.9265 0.00000
443 7.0868 0.00000
444 7.2086 0.00000
445 7.2539 0.00000
446 7.3121 0.00000
447 7.3329 0.00000
448 7.9487 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1660 1.00000
2 -21.3105 1.00000
3 -20.6746 1.00000
4 -20.5353 1.00000
5 -12.4118 1.00000
6 -9.7048 1.00000
7 -9.6398 1.00000
8 -9.1096 1.00000
9 -8.9644 1.00000
10 -8.3580 1.00000
11 -8.3512 1.00000
12 -8.2949 1.00000
13 -7.6635 1.00000
14 -7.4670 1.00000
15 -7.4627 1.00000
16 -7.3384 1.00000
17 -7.3130 1.00000
18 -7.1540 1.00000
19 -7.1381 1.00000
20 -7.1303 1.00000
21 -7.1231 1.00000
22 -7.0691 1.00000
23 -6.9516 1.00000
24 -6.9480 1.00000
25 -6.8950 1.00000
26 -6.8510 1.00000
27 -6.7910 1.00000
28 -6.7881 1.00000
29 -6.7534 1.00000
30 -6.7240 1.00000
31 -6.7217 1.00000
32 -6.6432 1.00000
33 -6.6165 1.00000
34 -6.5955 1.00000
35 -6.5164 1.00000
36 -6.5079 1.00000
37 -6.5020 1.00000
38 -6.4089 1.00000
39 -6.3974 1.00000
40 -6.3875 1.00000
41 -6.3694 1.00000
42 -6.3596 1.00000
43 -6.3173 1.00000
44 -6.2502 1.00000
45 -6.2439 1.00000
46 -6.2321 1.00000
47 -6.1998 1.00000
48 -6.1458 1.00000
49 -6.1205 1.00000
50 -6.0783 1.00000
51 -6.0758 1.00000
52 -6.0512 1.00000
53 -6.0420 1.00000
54 -6.0289 1.00000
55 -6.0149 1.00000
56 -6.0064 1.00000
57 -5.9989 1.00000
58 -5.9865 1.00000
59 -5.9831 1.00000
60 -5.9758 1.00000
61 -5.9706 1.00000
62 -5.9690 1.00000
63 -5.9279 1.00000
64 -5.8930 1.00000
65 -5.8648 1.00000
66 -5.8178 1.00000
67 -5.8075 1.00000
68 -5.7560 1.00000
69 -5.7274 1.00000
70 -5.7052 1.00000
71 -5.6530 1.00000
72 -5.6391 1.00000
73 -5.6315 1.00000
74 -5.6241 1.00000
75 -5.6012 1.00000
76 -5.5585 1.00000
77 -5.5555 1.00000
78 -5.4405 1.00000
79 -5.4310 1.00000
80 -5.3247 1.00000
81 -5.3173 1.00000
82 -5.2620 1.00000
83 -5.2560 1.00000
84 -5.2201 1.00000
85 -5.2087 1.00000
86 -5.1864 1.00000
87 -5.1127 1.00000
88 -5.1093 1.00000
89 -5.0864 1.00000
90 -5.0810 1.00000
91 -5.0451 1.00000
92 -5.0390 1.00000
93 -5.0232 1.00000
94 -5.0121 1.00000
95 -4.9775 1.00000
96 -4.9222 1.00000
97 -4.9151 1.00000
98 -4.8695 1.00000
99 -4.8566 1.00000
100 -4.8150 1.00000
101 -4.8111 1.00000
102 -4.8021 1.00000
103 -4.7851 1.00000
104 -4.7741 1.00000
105 -4.7466 1.00000
106 -4.7364 1.00000
107 -4.7299 1.00000
108 -4.6637 1.00000
109 -4.6546 1.00000
110 -4.6237 1.00000
111 -4.6190 1.00000
112 -4.5922 1.00000
113 -4.5782 1.00000
114 -4.5436 1.00000
115 -4.5366 1.00000
116 -4.5042 1.00000
117 -4.4237 1.00000
118 -4.4018 1.00000
119 -4.3908 1.00000
120 -4.3648 1.00000
121 -4.3607 1.00000
122 -4.3038 1.00000
123 -4.2854 1.00000
124 -4.2433 1.00000
125 -4.2072 1.00000
126 -4.2005 1.00000
127 -4.1975 1.00000
128 -4.1844 1.00000
129 -4.1622 1.00000
130 -4.1211 1.00000
131 -4.1070 1.00000
132 -4.0895 1.00000
133 -4.0860 1.00000
134 -4.0784 1.00000
135 -4.0578 1.00000
136 -4.0409 1.00000
137 -4.0224 1.00000
138 -4.0130 1.00000
139 -3.9891 1.00000
140 -3.9768 1.00000
141 -3.9640 1.00000
142 -3.9523 1.00000
143 -3.9228 1.00000
144 -3.9018 1.00000
145 -3.8839 1.00000
146 -3.8108 1.00000
147 -3.7996 1.00000
148 -3.7881 1.00000
149 -3.7843 1.00000
150 -3.7734 1.00000
151 -3.7703 1.00000
152 -3.7508 1.00000
153 -3.7186 1.00000
154 -3.7005 1.00000
155 -3.6855 1.00000
156 -3.6679 1.00000
157 -3.6590 1.00000
158 -3.6535 1.00000
159 -3.6284 1.00000
160 -3.6185 1.00000
161 -3.5893 1.00000
162 -3.5813 1.00000
163 -3.5765 1.00000
164 -3.5694 1.00000
165 -3.5627 1.00000
166 -3.5534 1.00000
167 -3.5259 1.00000
168 -3.5197 1.00000
169 -3.5092 1.00000
170 -3.4674 1.00000
171 -3.4584 1.00000
172 -3.4507 1.00000
173 -3.4295 1.00000
174 -3.4221 1.00000
175 -3.4157 1.00000
176 -3.4009 1.00000
177 -3.3897 1.00000
178 -3.3791 1.00000
179 -3.3764 1.00000
180 -3.3690 1.00000
181 -3.3358 1.00000
182 -3.3078 1.00000
183 -3.2972 1.00000
184 -3.2839 1.00000
185 -3.2698 1.00000
186 -3.2585 1.00000
187 -3.2569 1.00000
188 -3.2428 1.00000
189 -3.2317 1.00000
190 -3.2262 1.00000
191 -3.2231 1.00000
192 -3.2196 1.00000
193 -3.2147 1.00000
194 -3.1954 1.00000
195 -3.1853 1.00000
196 -3.1806 1.00000
197 -3.1621 1.00000
198 -3.1355 1.00000
199 -3.1149 1.00000
200 -3.0346 1.00000
201 -3.0128 1.00000
202 -2.9944 1.00000
203 -2.9385 1.00000
204 -2.9281 1.00000
205 -2.9247 1.00000
206 -2.9069 1.00000
207 -2.8963 1.00000
208 -2.8723 1.00000
209 -2.8101 1.00000
210 -2.8028 1.00000
211 -2.7961 1.00000
212 -2.7864 1.00000
213 -2.7679 1.00000
214 -2.6547 1.00000
215 -2.6378 1.00000
216 -2.6321 1.00000
217 -2.6265 1.00000
218 -2.6167 1.00000
219 -2.5954 1.00000
220 -2.5581 1.00000
221 -2.4884 1.00000
222 -2.4689 1.00000
223 -2.4639 1.00000
224 -2.4575 1.00000
225 -2.4537 1.00000
226 -2.4500 1.00000
227 -2.4454 1.00000
228 -2.4366 1.00000
229 -2.4319 1.00000
230 -2.4210 1.00000
231 -2.4029 1.00000
232 -2.3842 1.00000
233 -2.3726 1.00000
234 -2.3557 1.00000
235 -2.3455 1.00000
236 -2.3334 1.00000
237 -2.2651 1.00000
238 -2.2554 1.00000
239 -2.2466 1.00000
240 -2.2401 1.00000
241 -2.2258 1.00000
242 -2.1945 1.00000
243 -2.1816 1.00000
244 -2.1442 1.00000
245 -2.0762 1.00000
246 -2.0709 1.00000
247 -2.0479 1.00000
248 -2.0232 1.00000
249 -2.0099 1.00000
250 -2.0005 1.00000
251 -1.9787 1.00000
252 -1.9718 1.00000
253 -1.8958 1.00000
254 -1.8813 1.00000
255 -1.8663 1.00000
256 -1.8553 1.00000
257 -1.7931 1.00000
258 -1.7874 1.00000
259 -1.7027 1.00000
260 -1.6864 1.00000
261 -1.6816 1.00000
262 -1.6628 1.00000
263 -1.6523 1.00000
264 -1.6449 1.00000
265 -1.6405 1.00000
266 -1.5951 1.00000
267 -1.5791 1.00000
268 -1.5150 1.00000
269 -1.4918 1.00000
270 -1.4807 1.00000
271 -1.4756 1.00000
272 -1.4679 1.00000
273 -1.4499 1.00000
274 -1.4299 1.00000
275 -1.4159 1.00000
276 -1.4009 1.00000
277 -1.3934 1.00000
278 -1.3911 1.00000
279 -1.3845 1.00000
280 -1.3722 1.00000
281 -1.3571 1.00000
282 -1.3498 1.00000
283 -1.3321 1.00000
284 -1.3131 1.00000
285 -1.2906 1.00000
286 -1.2737 1.00000
287 -1.2592 1.00000
288 -1.2394 1.00000
289 -1.2278 1.00000
290 -1.1888 1.00000
291 -1.1830 1.00000
292 -1.1428 1.00000
293 -1.1275 1.00000
294 -1.1220 1.00000
295 -1.1136 1.00000
296 -1.1085 1.00000
297 -1.0698 1.00000
298 -0.9656 1.00000
299 -0.9565 1.00000
300 -0.9265 1.00000
301 -0.9133 1.00000
302 -0.9010 1.00000
303 -0.8960 1.00000
304 -0.8499 1.00000
305 -0.8481 1.00000
306 -0.8332 1.00000
307 -0.7911 1.00000
308 -0.7825 1.00000
309 -0.7681 1.00000
310 -0.7360 1.00000
311 -0.7201 1.00000
312 -0.7170 1.00000
313 -0.6956 1.00000
314 -0.6657 1.00000
315 -0.6536 1.00000
316 -0.6494 1.00000
317 -0.6109 1.00000
318 -0.6006 1.00000
319 -0.5975 1.00000
320 -0.5787 1.00000
321 -0.5402 1.00000
322 -0.5310 1.00000
323 -0.5041 1.00000
324 -0.4917 1.00000
325 -0.4766 1.00000
326 -0.4708 1.00000
327 -0.4681 1.00000
328 -0.4566 1.00001
329 -0.4490 1.00003
330 -0.4239 1.00042
331 -0.4143 1.00104
332 -0.4116 1.00133
333 -0.4058 1.00219
334 -0.4030 1.00274
335 -0.3921 1.00615
336 -0.3628 1.02797
337 -0.3054 0.77375
338 -0.2842 0.43341
339 -0.2772 0.31971
340 -0.2679 0.18659
341 -0.2225 -0.03438
342 -0.2164 -0.03040
343 -0.2113 -0.02598
344 -0.2068 -0.02185
345 -0.2052 -0.02041
346 -0.2021 -0.01767
347 -0.1738 -0.00283
348 -0.1713 -0.00233
349 -0.0545 -0.00000
350 -0.0149 -0.00000
351 -0.0075 -0.00000
352 0.0170 -0.00000
353 0.0230 -0.00000
354 0.0486 -0.00000
355 0.0536 -0.00000
356 0.0621 -0.00000
357 0.2619 -0.00000
358 0.3697 -0.00000
359 0.3885 -0.00000
360 0.3894 -0.00000
361 0.4808 -0.00000
362 0.5264 -0.00000
363 0.5652 -0.00000
364 0.5827 -0.00000
365 0.6535 -0.00000
366 1.2013 0.00000
367 1.3212 0.00000
368 1.3305 0.00000
369 1.4201 0.00000
370 1.4899 0.00000
371 1.5883 0.00000
372 1.6433 0.00000
373 1.6956 0.00000
374 1.6981 0.00000
375 1.7934 0.00000
376 1.8707 0.00000
377 2.0203 0.00000
378 2.0298 0.00000
379 2.1966 0.00000
380 2.2147 0.00000
381 2.6439 0.00000
382 2.6716 0.00000
383 2.7111 0.00000
384 2.7321 0.00000
385 2.9207 0.00000
386 2.9831 0.00000
387 3.2087 0.00000
388 3.2424 0.00000
389 3.2462 0.00000
390 3.3091 0.00000
391 3.5763 0.00000
392 3.6758 0.00000
393 3.8049 0.00000
394 3.8833 0.00000
395 3.9288 0.00000
396 4.0013 0.00000
397 4.0411 0.00000
398 4.1135 0.00000
399 4.1656 0.00000
400 4.2016 0.00000
401 4.7698 0.00000
402 4.9196 0.00000
403 4.9696 0.00000
404 4.9814 0.00000
405 5.1494 0.00000
406 5.1859 0.00000
407 5.2655 0.00000
408 5.3633 0.00000
409 5.3793 0.00000
410 5.3915 0.00000
411 5.4398 0.00000
412 5.5145 0.00000
413 5.6422 0.00000
414 5.6646 0.00000
415 5.7264 0.00000
416 5.8348 0.00000
417 5.8559 0.00000
418 5.8712 0.00000
419 5.9037 0.00000
420 5.9114 0.00000
421 5.9190 0.00000
422 5.9296 0.00000
423 5.9963 0.00000
424 6.0287 0.00000
425 6.0980 0.00000
426 6.1564 0.00000
427 6.2455 0.00000
428 6.3070 0.00000
429 6.4440 0.00000
430 6.4831 0.00000
431 6.5586 0.00000
432 6.6036 0.00000
433 6.6438 0.00000
434 6.6727 0.00000
435 6.6930 0.00000
436 6.7228 0.00000
437 6.7520 0.00000
438 6.8003 0.00000
439 6.8306 0.00000
440 6.8538 0.00000
441 6.8960 0.00000
442 7.0147 0.00000
443 7.1617 0.00000
444 7.1791 0.00000
445 7.2671 0.00000
446 7.2891 0.00000
447 7.3534 0.00000
448 8.0567 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1660 1.00000
2 -21.3104 1.00000
3 -20.6746 1.00000
4 -20.5352 1.00000
5 -12.4118 1.00000
6 -9.7062 1.00000
7 -9.6388 1.00000
8 -9.1111 1.00000
9 -8.9628 1.00000
10 -8.3545 1.00000
11 -8.3541 1.00000
12 -8.2948 1.00000
13 -7.6639 1.00000
14 -7.4656 1.00000
15 -7.4621 1.00000
16 -7.3395 1.00000
17 -7.3075 1.00000
18 -7.1557 1.00000
19 -7.1378 1.00000
20 -7.1319 1.00000
21 -7.1300 1.00000
22 -7.0744 1.00000
23 -6.9540 1.00000
24 -6.9443 1.00000
25 -6.8932 1.00000
26 -6.8528 1.00000
27 -6.7903 1.00000
28 -6.7878 1.00000
29 -6.7509 1.00000
30 -6.7225 1.00000
31 -6.7209 1.00000
32 -6.6393 1.00000
33 -6.6199 1.00000
34 -6.5967 1.00000
35 -6.5207 1.00000
36 -6.5063 1.00000
37 -6.5016 1.00000
38 -6.4116 1.00000
39 -6.3926 1.00000
40 -6.3886 1.00000
41 -6.3703 1.00000
42 -6.3632 1.00000
43 -6.3222 1.00000
44 -6.2531 1.00000
45 -6.2461 1.00000
46 -6.2323 1.00000
47 -6.1951 1.00000
48 -6.1450 1.00000
49 -6.1158 1.00000
50 -6.0741 1.00000
51 -6.0698 1.00000
52 -6.0489 1.00000
53 -6.0406 1.00000
54 -6.0303 1.00000
55 -6.0133 1.00000
56 -6.0044 1.00000
57 -5.9969 1.00000
58 -5.9865 1.00000
59 -5.9846 1.00000
60 -5.9769 1.00000
61 -5.9697 1.00000
62 -5.9665 1.00000
63 -5.9229 1.00000
64 -5.8939 1.00000
65 -5.8606 1.00000
66 -5.8170 1.00000
67 -5.8083 1.00000
68 -5.7591 1.00000
69 -5.7264 1.00000
70 -5.7106 1.00000
71 -5.6559 1.00000
72 -5.6402 1.00000
73 -5.6303 1.00000
74 -5.6249 1.00000
75 -5.5927 1.00000
76 -5.5632 1.00000
77 -5.5565 1.00000
78 -5.4378 1.00000
79 -5.4272 1.00000
80 -5.3269 1.00000
81 -5.3170 1.00000
82 -5.2650 1.00000
83 -5.2587 1.00000
84 -5.2132 1.00000
85 -5.2087 1.00000
86 -5.1925 1.00000
87 -5.1134 1.00000
88 -5.1025 1.00000
89 -5.0886 1.00000
90 -5.0846 1.00000
91 -5.0484 1.00000
92 -5.0427 1.00000
93 -5.0140 1.00000
94 -5.0101 1.00000
95 -4.9891 1.00000
96 -4.9215 1.00000
97 -4.9169 1.00000
98 -4.8654 1.00000
99 -4.8536 1.00000
100 -4.8276 1.00000
101 -4.8105 1.00000
102 -4.7969 1.00000
103 -4.7799 1.00000
104 -4.7739 1.00000
105 -4.7577 1.00000
106 -4.7444 1.00000
107 -4.7157 1.00000
108 -4.6596 1.00000
109 -4.6562 1.00000
110 -4.6331 1.00000
111 -4.6242 1.00000
112 -4.5900 1.00000
113 -4.5797 1.00000
114 -4.5425 1.00000
115 -4.5396 1.00000
116 -4.4995 1.00000
117 -4.4268 1.00000
118 -4.4036 1.00000
119 -4.4009 1.00000
120 -4.3631 1.00000
121 -4.3524 1.00000
122 -4.2958 1.00000
123 -4.2717 1.00000
124 -4.2306 1.00000
125 -4.2144 1.00000
126 -4.1966 1.00000
127 -4.1860 1.00000
128 -4.1694 1.00000
129 -4.1656 1.00000
130 -4.1431 1.00000
131 -4.0913 1.00000
132 -4.0891 1.00000
133 -4.0853 1.00000
134 -4.0761 1.00000
135 -4.0495 1.00000
136 -4.0313 1.00000
137 -4.0211 1.00000
138 -4.0130 1.00000
139 -4.0009 1.00000
140 -3.9861 1.00000
141 -3.9739 1.00000
142 -3.9467 1.00000
143 -3.9174 1.00000
144 -3.9088 1.00000
145 -3.8772 1.00000
146 -3.8038 1.00000
147 -3.7992 1.00000
148 -3.7849 1.00000
149 -3.7808 1.00000
150 -3.7760 1.00000
151 -3.7707 1.00000
152 -3.7487 1.00000
153 -3.7060 1.00000
154 -3.6999 1.00000
155 -3.6877 1.00000
156 -3.6820 1.00000
157 -3.6684 1.00000
158 -3.6565 1.00000
159 -3.6319 1.00000
160 -3.6235 1.00000
161 -3.5959 1.00000
162 -3.5899 1.00000
163 -3.5793 1.00000
164 -3.5760 1.00000
165 -3.5705 1.00000
166 -3.5543 1.00000
167 -3.5480 1.00000
168 -3.5381 1.00000
169 -3.5215 1.00000
170 -3.4716 1.00000
171 -3.4626 1.00000
172 -3.4520 1.00000
173 -3.4449 1.00000
174 -3.4287 1.00000
175 -3.4222 1.00000
176 -3.4134 1.00000
177 -3.4043 1.00000
178 -3.3837 1.00000
179 -3.3797 1.00000
180 -3.3726 1.00000
181 -3.3281 1.00000
182 -3.3111 1.00000
183 -3.2991 1.00000
184 -3.2781 1.00000
185 -3.2713 1.00000
186 -3.2574 1.00000
187 -3.2524 1.00000
188 -3.2366 1.00000
189 -3.2241 1.00000
190 -3.2196 1.00000
191 -3.2086 1.00000
192 -3.1971 1.00000
193 -3.1925 1.00000
194 -3.1886 1.00000
195 -3.1845 1.00000
196 -3.1697 1.00000
197 -3.1533 1.00000
198 -3.1287 1.00000
199 -3.1125 1.00000
200 -3.0256 1.00000
201 -3.0197 1.00000
202 -3.0024 1.00000
203 -2.9360 1.00000
204 -2.9324 1.00000
205 -2.9224 1.00000
206 -2.9067 1.00000
207 -2.9029 1.00000
208 -2.8666 1.00000
209 -2.8107 1.00000
210 -2.8041 1.00000
211 -2.7976 1.00000
212 -2.7917 1.00000
213 -2.7685 1.00000
214 -2.6582 1.00000
215 -2.6390 1.00000
216 -2.6297 1.00000
217 -2.6229 1.00000
218 -2.6193 1.00000
219 -2.5809 1.00000
220 -2.5694 1.00000
221 -2.4832 1.00000
222 -2.4694 1.00000
223 -2.4661 1.00000
224 -2.4577 1.00000
225 -2.4553 1.00000
226 -2.4503 1.00000
227 -2.4468 1.00000
228 -2.4344 1.00000
229 -2.4278 1.00000
230 -2.4260 1.00000
231 -2.4032 1.00000
232 -2.3876 1.00000
233 -2.3669 1.00000
234 -2.3468 1.00000
235 -2.3426 1.00000
236 -2.3317 1.00000
237 -2.2742 1.00000
238 -2.2559 1.00000
239 -2.2477 1.00000
240 -2.2423 1.00000
241 -2.2112 1.00000
242 -2.1948 1.00000
243 -2.1760 1.00000
244 -2.1435 1.00000
245 -2.0835 1.00000
246 -2.0685 1.00000
247 -2.0440 1.00000
248 -2.0305 1.00000
249 -1.9991 1.00000
250 -1.9952 1.00000
251 -1.9892 1.00000
252 -1.9673 1.00000
253 -1.8931 1.00000
254 -1.8854 1.00000
255 -1.8663 1.00000
256 -1.8518 1.00000
257 -1.7899 1.00000
258 -1.7876 1.00000
259 -1.7008 1.00000
260 -1.6931 1.00000
261 -1.6900 1.00000
262 -1.6657 1.00000
263 -1.6543 1.00000
264 -1.6415 1.00000
265 -1.6355 1.00000
266 -1.5953 1.00000
267 -1.5759 1.00000
268 -1.5073 1.00000
269 -1.4961 1.00000
270 -1.4866 1.00000
271 -1.4760 1.00000
272 -1.4713 1.00000
273 -1.4640 1.00000
274 -1.4267 1.00000
275 -1.4182 1.00000
276 -1.4019 1.00000
277 -1.3943 1.00000
278 -1.3907 1.00000
279 -1.3843 1.00000
280 -1.3754 1.00000
281 -1.3580 1.00000
282 -1.3430 1.00000
283 -1.3363 1.00000
284 -1.3076 1.00000
285 -1.2896 1.00000
286 -1.2729 1.00000
287 -1.2604 1.00000
288 -1.2399 1.00000
289 -1.2095 1.00000
290 -1.1880 1.00000
291 -1.1788 1.00000
292 -1.1405 1.00000
293 -1.1282 1.00000
294 -1.1198 1.00000
295 -1.1166 1.00000
296 -1.1067 1.00000
297 -1.0852 1.00000
298 -0.9624 1.00000
299 -0.9562 1.00000
300 -0.9313 1.00000
301 -0.9139 1.00000
302 -0.9023 1.00000
303 -0.8997 1.00000
304 -0.8604 1.00000
305 -0.8517 1.00000
306 -0.8314 1.00000
307 -0.7931 1.00000
308 -0.7833 1.00000
309 -0.7645 1.00000
310 -0.7387 1.00000
311 -0.7194 1.00000
312 -0.7163 1.00000
313 -0.6938 1.00000
314 -0.6665 1.00000
315 -0.6536 1.00000
316 -0.6470 1.00000
317 -0.6077 1.00000
318 -0.6011 1.00000
319 -0.5933 1.00000
320 -0.5846 1.00000
321 -0.5402 1.00000
322 -0.5307 1.00000
323 -0.5003 1.00000
324 -0.4988 1.00000
325 -0.4792 1.00000
326 -0.4753 1.00000
327 -0.4700 1.00000
328 -0.4564 1.00001
329 -0.4512 1.00002
330 -0.4209 1.00056
331 -0.4174 1.00078
332 -0.4085 1.00174
333 -0.4049 1.00234
334 -0.3912 1.00655
335 -0.3866 1.00882
336 -0.3486 1.03541
337 -0.2908 0.54494
338 -0.2774 0.32263
339 -0.2669 0.17402
340 -0.2651 0.15216
341 -0.2196 -0.03276
342 -0.2153 -0.02949
343 -0.2058 -0.02088
344 -0.2048 -0.02002
345 -0.2009 -0.01660
346 -0.1960 -0.01285
347 -0.1737 -0.00282
348 -0.1715 -0.00235
349 -0.0431 -0.00000
350 -0.0210 -0.00000
351 -0.0136 -0.00000
352 0.0103 -0.00000
353 0.0176 -0.00000
354 0.0411 -0.00000
355 0.0493 -0.00000
356 0.0602 -0.00000
357 0.2564 -0.00000
358 0.3716 -0.00000
359 0.3863 -0.00000
360 0.3898 -0.00000
361 0.4759 -0.00000
362 0.5247 -0.00000
363 0.5650 -0.00000
364 0.5794 -0.00000
365 0.6500 -0.00000
366 1.1940 0.00000
367 1.3241 0.00000
368 1.3348 0.00000
369 1.4089 0.00000
370 1.4828 0.00000
371 1.5884 0.00000
372 1.6468 0.00000
373 1.6946 0.00000
374 1.6992 0.00000
375 1.8038 0.00000
376 1.8791 0.00000
377 2.0182 0.00000
378 2.0257 0.00000
379 2.1997 0.00000
380 2.2098 0.00000
381 2.6348 0.00000
382 2.6861 0.00000
383 2.7069 0.00000
384 2.7368 0.00000
385 2.8909 0.00000
386 2.9707 0.00000
387 3.2383 0.00000
388 3.2444 0.00000
389 3.2676 0.00000
390 3.2893 0.00000
391 3.5265 0.00000
392 3.7322 0.00000
393 3.8298 0.00000
394 3.8880 0.00000
395 3.9087 0.00000
396 3.9891 0.00000
397 4.0197 0.00000
398 4.0303 0.00000
399 4.1866 0.00000
400 4.2055 0.00000
401 4.7993 0.00000
402 4.9299 0.00000
403 4.9761 0.00000
404 4.9813 0.00000
405 5.1439 0.00000
406 5.1826 0.00000
407 5.3134 0.00000
408 5.3495 0.00000
409 5.3815 0.00000
410 5.3943 0.00000
411 5.4445 0.00000
412 5.5392 0.00000
413 5.6535 0.00000
414 5.6818 0.00000
415 5.7365 0.00000
416 5.7820 0.00000
417 5.8482 0.00000
418 5.8871 0.00000
419 5.8966 0.00000
420 5.9103 0.00000
421 5.9148 0.00000
422 5.9285 0.00000
423 5.9702 0.00000
424 6.0267 0.00000
425 6.0704 0.00000
426 6.1603 0.00000
427 6.2162 0.00000
428 6.3149 0.00000
429 6.4557 0.00000
430 6.5069 0.00000
431 6.5359 0.00000
432 6.6234 0.00000
433 6.6547 0.00000
434 6.6906 0.00000
435 6.6990 0.00000
436 6.7134 0.00000
437 6.7554 0.00000
438 6.7938 0.00000
439 6.8121 0.00000
440 6.8658 0.00000
441 6.8775 0.00000
442 6.9231 0.00000
443 7.0441 0.00000
444 7.1851 0.00000
445 7.2713 0.00000
446 7.3278 0.00000
447 7.3572 0.00000
448 7.6693 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1660 1.00000
2 -21.3105 1.00000
3 -20.6747 1.00000
4 -20.5353 1.00000
5 -12.4118 1.00000
6 -9.7007 1.00000
7 -9.1900 1.00000
8 -9.1814 1.00000
9 -9.1743 1.00000
10 -9.1023 1.00000
11 -7.8797 1.00000
12 -7.8433 1.00000
13 -7.8345 1.00000
14 -7.4848 1.00000
15 -7.4799 1.00000
16 -7.4788 1.00000
17 -7.2395 1.00000
18 -7.0256 1.00000
19 -7.0104 1.00000
20 -7.0084 1.00000
21 -7.0052 1.00000
22 -7.0002 1.00000
23 -6.9976 1.00000
24 -6.8886 1.00000
25 -6.7587 1.00000
26 -6.7256 1.00000
27 -6.7194 1.00000
28 -6.7069 1.00000
29 -6.7019 1.00000
30 -6.6981 1.00000
31 -6.6505 1.00000
32 -6.6476 1.00000
33 -6.6452 1.00000
34 -6.6414 1.00000
35 -6.6381 1.00000
36 -6.6348 1.00000
37 -6.5346 1.00000
38 -6.5051 1.00000
39 -6.4965 1.00000
40 -6.4935 1.00000
41 -6.4898 1.00000
42 -6.4893 1.00000
43 -6.4482 1.00000
44 -6.4443 1.00000
45 -6.4373 1.00000
46 -6.2619 1.00000
47 -6.2049 1.00000
48 -6.1990 1.00000
49 -6.1954 1.00000
50 -6.1922 1.00000
51 -6.1906 1.00000
52 -6.1671 1.00000
53 -6.0775 1.00000
54 -6.0710 1.00000
55 -6.0662 1.00000
56 -6.0111 1.00000
57 -6.0050 1.00000
58 -6.0013 1.00000
59 -5.9995 1.00000
60 -5.9975 1.00000
61 -5.9363 1.00000
62 -5.7280 1.00000
63 -5.7203 1.00000
64 -5.7152 1.00000
65 -5.7026 1.00000
66 -5.6994 1.00000
67 -5.6968 1.00000
68 -5.6962 1.00000
69 -5.6876 1.00000
70 -5.6808 1.00000
71 -5.6660 1.00000
72 -5.6556 1.00000
73 -5.6484 1.00000
74 -5.6000 1.00000
75 -5.5680 1.00000
76 -5.5575 1.00000
77 -5.5522 1.00000
78 -5.5482 1.00000
79 -5.5467 1.00000
80 -5.5353 1.00000
81 -5.4330 1.00000
82 -5.4291 1.00000
83 -5.4148 1.00000
84 -5.2213 1.00000
85 -5.2099 1.00000
86 -5.2058 1.00000
87 -5.1080 1.00000
88 -5.0867 1.00000
89 -5.0813 1.00000
90 -5.0781 1.00000
91 -5.0764 1.00000
92 -5.0702 1.00000
93 -5.0613 1.00000
94 -5.0572 1.00000
95 -5.0537 1.00000
96 -5.0371 1.00000
97 -5.0337 1.00000
98 -4.9366 1.00000
99 -4.9331 1.00000
100 -4.9307 1.00000
101 -4.8320 1.00000
102 -4.7941 1.00000
103 -4.7472 1.00000
104 -4.7410 1.00000
105 -4.7340 1.00000
106 -4.7278 1.00000
107 -4.7218 1.00000
108 -4.7167 1.00000
109 -4.6921 1.00000
110 -4.5955 1.00000
111 -4.5837 1.00000
112 -4.5795 1.00000
113 -4.4723 1.00000
114 -4.4620 1.00000
115 -4.4530 1.00000
116 -4.3876 1.00000
117 -4.3647 1.00000
118 -4.3618 1.00000
119 -4.3580 1.00000
120 -4.3501 1.00000
121 -4.3480 1.00000
122 -4.3463 1.00000
123 -4.3414 1.00000
124 -4.3392 1.00000
125 -4.3345 1.00000
126 -4.3311 1.00000
127 -4.3066 1.00000
128 -4.1935 1.00000
129 -4.0721 1.00000
130 -4.0616 1.00000
131 -4.0567 1.00000
132 -4.0346 1.00000
133 -4.0284 1.00000
134 -4.0232 1.00000
135 -4.0209 1.00000
136 -4.0000 1.00000
137 -3.9843 1.00000
138 -3.9730 1.00000
139 -3.9551 1.00000
140 -3.9001 1.00000
141 -3.8934 1.00000
142 -3.8766 1.00000
143 -3.8733 1.00000
144 -3.8720 1.00000
145 -3.8597 1.00000
146 -3.7897 1.00000
147 -3.7868 1.00000
148 -3.7820 1.00000
149 -3.7792 1.00000
150 -3.7738 1.00000
151 -3.7711 1.00000
152 -3.7661 1.00000
153 -3.7523 1.00000
154 -3.7429 1.00000
155 -3.7209 1.00000
156 -3.7111 1.00000
157 -3.7063 1.00000
158 -3.6973 1.00000
159 -3.6848 1.00000
160 -3.6740 1.00000
161 -3.6598 1.00000
162 -3.6315 1.00000
163 -3.6254 1.00000
164 -3.6033 1.00000
165 -3.5747 1.00000
166 -3.5683 1.00000
167 -3.5453 1.00000
168 -3.4977 1.00000
169 -3.4948 1.00000
170 -3.4920 1.00000
171 -3.4836 1.00000
172 -3.4812 1.00000
173 -3.4778 1.00000
174 -3.4750 1.00000
175 -3.4704 1.00000
176 -3.4586 1.00000
177 -3.4416 1.00000
178 -3.4338 1.00000
179 -3.4256 1.00000
180 -3.4004 1.00000
181 -3.3974 1.00000
182 -3.3929 1.00000
183 -3.3515 1.00000
184 -3.3434 1.00000
185 -3.3358 1.00000
186 -3.3197 1.00000
187 -3.3114 1.00000
188 -3.3036 1.00000
189 -3.2778 1.00000
190 -3.2382 1.00000
191 -3.2144 1.00000
192 -3.1840 1.00000
193 -3.1681 1.00000
194 -3.1631 1.00000
195 -3.1585 1.00000
196 -3.1432 1.00000
197 -3.0636 1.00000
198 -3.0583 1.00000
199 -3.0442 1.00000
200 -3.0418 1.00000
201 -3.0312 1.00000
202 -3.0043 1.00000
203 -2.9810 1.00000
204 -2.9723 1.00000
205 -2.9393 1.00000
206 -2.9003 1.00000
207 -2.8695 1.00000
208 -2.8656 1.00000
209 -2.7732 1.00000
210 -2.7531 1.00000
211 -2.7488 1.00000
212 -2.6007 1.00000
213 -2.5100 1.00000
214 -2.5023 1.00000
215 -2.4834 1.00000
216 -2.4333 1.00000
217 -2.4161 1.00000
218 -2.4110 1.00000
219 -2.4077 1.00000
220 -2.4051 1.00000
221 -2.4012 1.00000
222 -2.3780 1.00000
223 -2.3701 1.00000
224 -2.3660 1.00000
225 -2.3587 1.00000
226 -2.3188 1.00000
227 -2.3147 1.00000
228 -2.3012 1.00000
229 -2.2892 1.00000
230 -2.2690 1.00000
231 -2.2588 1.00000
232 -2.2546 1.00000
233 -2.2491 1.00000
234 -2.2456 1.00000
235 -2.2379 1.00000
236 -2.2224 1.00000
237 -2.2156 1.00000
238 -2.2125 1.00000
239 -2.1450 1.00000
240 -2.1376 1.00000
241 -2.1281 1.00000
242 -2.1237 1.00000
243 -2.1109 1.00000
244 -2.1081 1.00000
245 -2.0962 1.00000
246 -2.0668 1.00000
247 -2.0065 1.00000
248 -1.9925 1.00000
249 -1.9893 1.00000
250 -1.9832 1.00000
251 -1.9786 1.00000
252 -1.9673 1.00000
253 -1.9602 1.00000
254 -1.9532 1.00000
255 -1.9424 1.00000
256 -1.9356 1.00000
257 -1.9243 1.00000
258 -1.8928 1.00000
259 -1.8884 1.00000
260 -1.8821 1.00000
261 -1.8472 1.00000
262 -1.6599 1.00000
263 -1.6504 1.00000
264 -1.5854 1.00000
265 -1.5509 1.00000
266 -1.5380 1.00000
267 -1.5291 1.00000
268 -1.4910 1.00000
269 -1.4848 1.00000
270 -1.4814 1.00000
271 -1.4771 1.00000
272 -1.4752 1.00000
273 -1.4510 1.00000
274 -1.3822 1.00000
275 -1.3779 1.00000
276 -1.3588 1.00000
277 -1.2769 1.00000
278 -1.2734 1.00000
279 -1.2697 1.00000
280 -1.2656 1.00000
281 -1.2631 1.00000
282 -1.2594 1.00000
283 -1.2468 1.00000
284 -1.2407 1.00000
285 -1.2102 1.00000
286 -1.1484 1.00000
287 -1.1305 1.00000
288 -1.1197 1.00000
289 -1.1148 1.00000
290 -1.1117 1.00000
291 -1.1061 1.00000
292 -1.1029 1.00000
293 -1.0996 1.00000
294 -1.0956 1.00000
295 -1.0933 1.00000
296 -1.0842 1.00000
297 -1.0694 1.00000
298 -1.0657 1.00000
299 -1.0611 1.00000
300 -1.0482 1.00000
301 -1.0047 1.00000
302 -0.9950 1.00000
303 -0.9591 1.00000
304 -0.8904 1.00000
305 -0.8189 1.00000
306 -0.8150 1.00000
307 -0.8093 1.00000
308 -0.7993 1.00000
309 -0.7939 1.00000
310 -0.7727 1.00000
311 -0.6989 1.00000
312 -0.6969 1.00000
313 -0.6920 1.00000
314 -0.6285 1.00000
315 -0.6228 1.00000
316 -0.6175 1.00000
317 -0.6167 1.00000
318 -0.6107 1.00000
319 -0.5959 1.00000
320 -0.5868 1.00000
321 -0.5787 1.00000
322 -0.5737 1.00000
323 -0.5279 1.00000
324 -0.5206 1.00000
325 -0.5163 1.00000
326 -0.5156 1.00000
327 -0.5079 1.00000
328 -0.5055 1.00000
329 -0.4766 1.00000
330 -0.4715 1.00000
331 -0.4659 1.00000
332 -0.4611 1.00001
333 -0.4582 1.00001
334 -0.4543 1.00001
335 -0.4513 1.00002
336 -0.4487 1.00003
337 -0.4434 1.00005
338 -0.4372 1.00010
339 -0.4360 1.00012
340 -0.4251 1.00037
341 -0.4087 1.00171
342 -0.4033 1.00267
343 -0.3189 0.92649
344 -0.1791 -0.00428
345 -0.1739 -0.00287
346 -0.1712 -0.00231
347 -0.1670 -0.00162
348 -0.1595 -0.00083
349 -0.1487 -0.00029
350 -0.1231 -0.00002
351 -0.1195 -0.00001
352 -0.1114 -0.00000
353 0.1589 -0.00000
354 0.1649 -0.00000
355 0.1745 -0.00000
356 0.1762 -0.00000
357 0.1795 -0.00000
358 0.1829 -0.00000
359 0.3885 -0.00000
360 0.3949 -0.00000
361 0.4017 -0.00000
362 0.4042 -0.00000
363 0.4084 -0.00000
364 0.4109 -0.00000
365 0.5084 -0.00000
366 0.5269 -0.00000
367 0.5720 -0.00000
368 0.9260 -0.00000
369 0.9559 -0.00000
370 1.0348 -0.00000
371 1.4072 0.00000
372 1.4224 0.00000
373 1.4457 0.00000
374 1.4559 0.00000
375 1.4721 0.00000
376 1.5682 0.00000
377 2.4397 0.00000
378 2.5047 0.00000
379 2.5458 0.00000
380 2.5991 0.00000
381 2.6250 0.00000
382 2.7040 0.00000
383 3.0074 0.00000
384 3.0159 0.00000
385 3.0244 0.00000
386 3.4185 0.00000
387 3.4847 0.00000
388 3.4968 0.00000
389 3.5311 0.00000
390 3.6825 0.00000
391 3.7217 0.00000
392 3.7372 0.00000
393 3.7588 0.00000
394 3.7938 0.00000
395 3.9213 0.00000
396 3.9549 0.00000
397 3.9921 0.00000
398 4.0163 0.00000
399 4.3561 0.00000
400 4.3625 0.00000
401 4.3921 0.00000
402 4.6164 0.00000
403 4.6605 0.00000
404 4.6670 0.00000
405 4.7547 0.00000
406 4.9972 0.00000
407 5.1782 0.00000
408 5.2829 0.00000
409 5.3457 0.00000
410 5.4196 0.00000
411 5.4913 0.00000
412 5.5158 0.00000
413 5.7083 0.00000
414 5.7155 0.00000
415 5.7360 0.00000
416 5.7660 0.00000
417 5.8026 0.00000
418 5.8219 0.00000
419 5.9270 0.00000
420 5.9580 0.00000
421 5.9810 0.00000
422 6.1079 0.00000
423 6.2172 0.00000
424 6.2453 0.00000
425 6.3407 0.00000
426 6.3707 0.00000
427 6.3983 0.00000
428 6.4166 0.00000
429 6.4651 0.00000
430 6.5373 0.00000
431 6.5456 0.00000
432 6.5620 0.00000
433 6.5742 0.00000
434 6.6212 0.00000
435 6.6627 0.00000
436 6.7245 0.00000
437 6.7452 0.00000
438 6.8113 0.00000
439 6.8781 0.00000
440 6.9188 0.00000
441 6.9272 0.00000
442 6.9683 0.00000
443 7.4925 0.00000
444 7.5615 0.00000
445 7.6593 0.00000
446 7.9419 0.00000
447 8.0352 0.00000
448 8.1046 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
-6.718 -0.000 0.001 -0.012 0.000 -6.814 -0.000 0.001
-0.000 -6.600 -0.001 -0.001 -0.011 -0.000 -6.699 -0.001
0.001 -0.001 -6.593 0.000 0.001 0.001 -0.001 -6.693
-0.012 -0.001 0.000 -6.602 0.000 -0.012 -0.001 0.000
0.000 -0.011 0.001 0.000 -6.718 0.000 -0.011 0.001
-6.814 -0.000 0.001 -0.012 0.000 -6.894 -0.000 0.000
-0.000 -6.699 -0.001 -0.001 -0.011 -0.000 -6.782 -0.001
0.001 -0.001 -6.693 0.000 0.001 0.000 -0.001 -6.777
-0.012 -0.001 0.000 -6.701 0.000 -0.011 -0.001 0.000
0.000 -0.011 0.001 0.000 -6.814 0.000 -0.010 0.001
0.000 0.000 -0.036 0.000 0.000 0.000 0.000 -0.035
0.000 0.000 -0.053 0.000 0.001 0.000 0.000 -0.052
0.000 -0.002 0.000 0.000 0.001 0.000 -0.002 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
-6.718 -0.000 0.001 -0.012 0.000 -6.814 -0.000 0.001
-0.000 -6.600 -0.001 -0.001 -0.011 -0.000 -6.699 -0.001
0.001 -0.001 -6.593 0.000 0.001 0.001 -0.001 -6.693
-0.012 -0.001 0.000 -6.602 0.000 -0.012 -0.001 0.000
0.000 -0.011 0.001 0.000 -6.718 0.000 -0.011 0.001
-6.814 -0.000 0.001 -0.012 0.000 -6.894 -0.000 0.000
-0.000 -6.699 -0.001 -0.001 -0.011 -0.000 -6.783 -0.001
0.001 -0.001 -6.693 0.000 0.001 0.000 -0.001 -6.777
-0.012 -0.001 0.000 -6.701 0.000 -0.011 -0.001 0.000
0.000 -0.011 0.001 0.000 -6.814 0.000 -0.010 0.001
0.000 0.000 -0.036 0.000 0.000 0.000 0.000 -0.035
0.000 0.000 -0.053 0.000 0.001 0.000 0.000 -0.052
0.000 -0.002 0.000 0.000 0.001 0.000 -0.002 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 -0.003 0.003 -0.228 0.002 -2.109 0.001 -0.002 0.049 -0.001 -0.003 0.001 0.000 -0.001 -0.050 0.000
-0.003 4.038 -0.017 -0.005 -0.224 0.001 -2.222 0.010 0.002 0.055 -0.005 0.002 -0.262 -0.000 -0.001 0.015
0.003 -0.017 4.308 0.006 -0.003 -0.002 0.010 -2.733 -0.005 0.002 0.859 -0.141 -0.000 -0.321 -0.001 0.000
-0.228 -0.005 0.006 4.004 0.002 0.057 0.002 -0.005 -2.202 -0.002 -0.002 0.000 -0.001 -0.000 -0.264 0.000
0.002 -0.224 -0.003 0.002 3.145 -0.001 0.046 0.002 -0.002 -2.112 -0.004 0.001 -0.050 -0.000 0.000 0.003
-2.109 0.001 -0.002 0.057 -0.001 2.707 0.001 0.001 0.071 0.000 0.002 -0.000 -0.000 0.001 0.049 0.000
0.001 -2.222 0.010 0.002 0.046 0.001 2.239 -0.005 -0.000 0.073 0.003 -0.000 0.249 0.001 0.001 -0.017
-0.002 0.010 -2.733 -0.005 0.002 0.001 -0.005 2.932 0.005 -0.002 -0.748 0.099 0.000 0.376 0.001 0.000
0.049 0.002 -0.005 -2.202 -0.002 0.071 -0.000 0.005 2.228 0.001 0.002 -0.001 0.001 0.000 0.250 -0.000
-0.001 0.055 0.002 -0.002 -2.112 0.000 0.073 -0.002 0.001 2.711 0.003 0.000 0.049 0.000 -0.001 -0.003
-0.003 -0.005 0.859 -0.002 -0.004 0.002 0.003 -0.748 0.002 0.003 2.314 -0.468 0.000 0.188 -0.000 -0.000
0.001 0.002 -0.141 0.000 0.001 -0.000 -0.000 0.099 -0.001 0.000 -0.468 0.118 -0.000 -0.068 -0.000 0.000
0.000 -0.262 -0.000 -0.001 -0.050 -0.000 0.249 0.000 0.001 0.049 0.000 -0.000 0.279 -0.000 0.000 -0.014
-0.001 -0.000 -0.321 -0.000 -0.000 0.001 0.001 0.376 0.000 0.000 0.188 -0.068 -0.000 0.153 0.000 0.000
-0.050 -0.001 -0.001 -0.264 0.000 0.049 0.001 0.001 0.250 -0.001 -0.000 -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) -37.77001
E6 (eV) : -19.9751
E8 (eV) : -17.7949
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 390501.18284390196.55801************ -208.12216 -206.31349 -10.91960
Hartree400771.70696400492.11860************ -158.31328 -176.64620 26.21619
E(xc) -2991.33902 -2991.19876 -3009.38666 -0.19282 -0.13911 -0.19789
Local ************************809795.14842 355.29914 386.67660 -22.64658
n-local 307.34242 302.02611 242.41210 1.06868 2.41238 1.75849
augment 3337.48855 3338.27165 3448.90006 0.22712 -1.27562 -0.37669
Kinetic 9880.23773 9861.88865 10139.94628 9.65599 -3.25403 7.03638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.74663 -39.67937 -26.83609 0.02191 0.01883 -0.01515
-------------------------------------------------------------------------------------
Total -66.36711 -68.21078 -3.13215 -0.35543 1.47935 0.85517
in kB -34.38195 -35.33708 -1.62263 -0.18413 0.76639 0.44302
external pressure = -23.78 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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.407E+00 -.680E-02 0.288E+04 0.393E+00 0.205E-01 -.287E+04 0.145E-01 -.973E-02 -.104E+01 -.136E-02 -.159E-02 -.755E-01
0.235E+00 0.355E+00 0.288E+04 -.236E+00 -.336E+00 -.288E+04 0.538E-02 -.125E-01 -.984E+00 -.248E-02 -.383E-03 -.740E-01
0.693E+00 -.471E+00 0.287E+04 -.652E+00 0.465E+00 -.287E+04 -.394E-01 0.120E-01 -.101E+01 0.498E-03 0.106E-02 -.738E-01
0.138E+01 0.603E-01 0.287E+04 -.137E+01 -.247E-01 -.287E+04 -.894E-02 -.349E-01 -.100E+01 0.146E-02 0.762E-03 -.740E-01
0.628E+00 0.564E-01 0.287E+04 -.634E+00 -.736E-01 -.287E+04 0.206E-02 0.226E-01 -.104E+01 -.754E-03 -.147E-02 -.760E-01
0.794E+00 0.169E+01 0.287E+04 -.778E+00 -.163E+01 -.287E+04 -.148E-01 -.586E-01 -.106E+01 0.295E-02 0.112E-02 -.757E-01
0.275E+00 0.804E+00 0.288E+04 -.239E+00 -.807E+00 -.287E+04 -.377E-01 0.680E-02 -.104E+01 0.224E-02 0.120E-02 -.752E-01
0.718E+00 0.511E+00 0.288E+04 -.737E+00 -.510E+00 -.288E+04 0.239E-01 -.301E-02 -.102E+01 -.198E-02 -.359E-03 -.742E-01
-.206E+00 -.522E+00 0.287E+04 0.224E+00 0.548E+00 -.287E+04 -.173E-01 -.220E-01 -.102E+01 0.251E-02 -.295E-03 -.767E-01
-.536E+00 -.125E+01 0.288E+04 0.502E+00 0.125E+01 -.288E+04 0.327E-01 0.139E-01 -.104E+01 -.255E-03 -.190E-02 -.770E-01
-.142E+01 -.712E-01 0.287E+04 0.140E+01 0.765E-01 -.287E+04 0.184E-01 0.580E-03 -.100E+01 -.147E-02 -.124E-02 -.771E-01
0.219E+00 -.134E+01 0.288E+04 -.214E+00 0.135E+01 -.288E+04 -.237E-02 -.658E-02 -.985E+00 0.111E-02 0.681E-03 -.751E-01
-.791E+00 0.817E+00 0.288E+04 0.807E+00 -.812E+00 -.287E+04 -.178E-01 -.323E-02 -.107E+01 0.188E-02 0.868E-03 -.770E-01
-.502E+00 0.312E+00 0.287E+04 0.516E+00 -.301E+00 -.287E+04 -.881E-02 -.113E-01 -.104E+01 0.497E-03 0.219E-02 -.759E-01
-.785E+00 0.287E+00 0.287E+04 0.781E+00 -.286E+00 -.287E+04 0.735E-02 -.715E-03 -.998E+00 -.286E-02 -.347E-03 -.766E-01
-.198E+00 -.436E+00 0.288E+04 0.177E+00 0.435E+00 -.288E+04 0.250E-01 0.373E-02 -.104E+01 -.195E-02 -.306E-03 -.765E-01
0.605E+00 -.202E+01 0.107E+04 -.609E+00 0.204E+01 -.107E+04 0.213E-02 -.113E-01 -.390E+00 -.273E-02 -.153E-02 -.246E+00
-.102E+01 0.517E+00 0.107E+04 0.101E+01 -.499E+00 -.107E+04 -.732E-02 -.197E-01 -.421E+00 -.212E-02 -.283E-03 -.245E+00
-.255E+01 -.203E+01 0.107E+04 0.252E+01 0.207E+01 -.107E+04 0.353E-01 -.477E-01 -.394E+00 -.374E-02 -.227E-03 -.243E+00
0.439E+01 0.524E+00 0.108E+04 -.437E+01 -.492E+00 -.107E+04 -.360E-01 -.289E-01 -.380E+00 -.771E-03 -.148E-02 -.247E+00
-.503E+00 0.158E+01 0.107E+04 0.484E+00 -.157E+01 -.107E+04 0.232E-01 -.105E-01 -.384E+00 -.476E-02 -.174E-02 -.246E+00
0.234E+01 0.413E+01 0.107E+04 -.233E+01 -.415E+01 -.107E+04 -.102E-01 0.159E-02 -.379E+00 -.297E-02 -.175E-02 -.247E+00
0.108E+01 -.791E+00 0.107E+04 -.107E+01 0.810E+00 -.107E+04 -.366E-02 -.324E-01 -.338E+00 -.151E-02 -.194E-02 -.244E+00
0.281E+01 0.293E+01 0.107E+04 -.273E+01 -.294E+01 -.107E+04 -.953E-01 -.175E-01 -.457E+00 0.445E-04 -.177E-02 -.247E+00
-.421E+01 0.961E+00 0.107E+04 0.417E+01 -.898E+00 -.107E+04 0.545E-01 -.723E-01 -.452E+00 0.111E-02 0.392E-02 -.244E+00
-.711E+00 -.629E+01 0.107E+04 0.722E+00 0.631E+01 -.107E+04 -.768E-02 -.227E-01 -.358E+00 0.305E-02 0.954E-03 -.244E+00
0.871E+00 0.879E+00 0.108E+04 -.864E+00 -.883E+00 -.107E+04 0.142E-02 -.161E-02 -.402E+00 0.178E-02 0.253E-02 -.245E+00
0.245E+01 -.628E+01 0.107E+04 -.243E+01 0.627E+01 -.107E+04 -.236E-01 0.125E-01 -.370E+00 0.343E-02 -.641E-03 -.246E+00
-.277E+01 0.385E+01 0.107E+04 0.278E+01 -.384E+01 -.107E+04 -.137E-01 -.216E-01 -.383E+00 0.299E-02 0.246E-02 -.245E+00
-.787E+00 0.241E+00 0.107E+04 0.782E+00 -.254E+00 -.107E+04 0.179E-02 0.156E-01 -.426E+00 0.147E-02 -.446E-03 -.246E+00
-.215E+01 0.536E+01 0.107E+04 0.209E+01 -.535E+01 -.107E+04 0.888E-01 -.293E-01 -.435E+00 -.739E-04 0.235E-02 -.246E+00
0.310E+00 -.270E+01 0.106E+04 -.293E+00 0.256E+01 -.106E+04 -.190E-01 0.130E+00 -.509E+00 0.480E-02 -.479E-03 -.246E+00
0.916E+01 0.190E+02 -.743E+03 -.907E+01 -.190E+02 0.743E+03 -.849E-01 -.668E-01 0.253E+00 0.106E-02 0.241E-02 -.244E+00
0.167E+02 -.514E+01 -.737E+03 -.167E+02 0.513E+01 0.737E+03 -.744E-02 -.134E-01 0.292E+00 0.919E-03 -.234E-04 -.246E+00
0.116E+02 0.112E+02 -.758E+03 -.117E+02 -.112E+02 0.758E+03 0.510E-02 -.472E-01 0.361E+00 -.201E-02 -.865E-03 -.246E+00
0.261E+01 -.317E+01 -.759E+03 -.265E+01 0.312E+01 0.759E+03 0.250E-01 0.387E-01 0.411E+00 -.341E-02 -.497E-03 -.243E+00
0.275E+01 0.147E+02 -.767E+03 -.271E+01 -.147E+02 0.767E+03 -.437E-01 -.333E-01 0.390E+00 -.474E-03 0.105E-03 -.243E+00
-.477E+01 -.670E+01 -.771E+03 0.475E+01 0.669E+01 0.771E+03 0.276E-01 0.148E-01 0.407E+00 -.499E-02 -.293E-02 -.244E+00
0.319E+01 0.599E+01 -.771E+03 -.320E+01 -.602E+01 0.771E+03 0.239E-02 0.278E-01 0.422E+00 -.337E-02 -.369E-02 -.246E+00
0.698E+01 -.721E+01 -.765E+03 -.696E+01 0.727E+01 0.765E+03 -.265E-01 -.515E-01 0.380E+00 0.185E-03 -.158E-02 -.243E+00
-.171E+02 -.721E+01 -.751E+03 0.171E+02 0.715E+01 0.751E+03 0.219E-01 0.679E-01 0.381E+00 -.198E-02 0.140E-02 -.243E+00
-.957E+01 0.158E+02 -.742E+03 0.965E+01 -.158E+02 0.742E+03 -.664E-01 -.399E-01 0.498E+00 0.198E-02 0.458E-02 -.242E+00
-.288E+01 -.730E+01 -.733E+03 0.284E+01 0.731E+01 0.733E+03 0.378E-01 -.407E-01 0.168E+00 0.452E-02 0.154E-02 -.246E+00
-.106E+02 0.736E+01 -.768E+03 0.105E+02 -.736E+01 0.767E+03 0.637E-01 -.232E-01 0.361E+00 -.108E-02 0.148E-02 -.243E+00
-.667E+01 -.185E+02 -.757E+03 0.668E+01 0.185E+02 0.757E+03 -.141E-01 0.844E-02 0.382E+00 0.217E-03 -.175E-02 -.247E+00
-.152E+01 -.140E+01 -.771E+03 0.148E+01 0.142E+01 0.771E+03 0.402E-01 -.459E-01 0.457E+00 0.108E-02 -.217E-02 -.247E+00
0.486E+01 -.241E+02 -.776E+03 -.485E+01 0.238E+02 0.776E+03 -.235E-01 0.287E+00 -.299E-01 0.452E-02 0.453E-03 -.246E+00
-.446E+01 0.684E+01 -.768E+03 0.447E+01 -.680E+01 0.768E+03 -.745E-02 -.607E-01 0.440E+00 0.277E-02 0.144E-02 -.243E+00
0.133E+02 0.625E+02 -.245E+04 -.129E+02 -.630E+02 0.245E+04 -.443E+00 0.394E+00 0.700E+00 0.364E-02 -.545E-03 -.753E-01
0.297E+02 0.624E+02 -.260E+04 -.296E+02 -.624E+02 0.260E+04 -.911E-01 0.438E-01 0.103E+01 0.102E-02 0.388E-03 -.719E-01
0.740E+02 0.569E+02 -.250E+04 -.746E+02 -.581E+02 0.250E+04 0.531E+00 0.113E+01 0.208E+01 -.800E-03 -.284E-03 -.775E-01
-.109E+02 0.739E+02 -.258E+04 0.109E+02 -.739E+02 0.258E+04 -.222E-02 -.785E-01 0.720E+00 0.111E-02 0.238E-02 -.706E-01
0.260E+02 -.905E+02 -.244E+04 -.254E+02 0.915E+02 0.243E+04 -.581E+00 -.102E+01 0.262E+01 0.182E-02 0.232E-04 -.746E-01
0.142E+02 -.258E+02 -.261E+04 -.143E+02 0.260E+02 0.261E+04 0.951E-01 -.203E+00 0.958E+00 -.324E-03 0.175E-02 -.720E-01
0.547E+02 -.253E+02 -.257E+04 -.552E+02 0.255E+02 0.257E+04 0.513E+00 -.244E+00 0.131E+01 -.340E-02 -.781E-03 -.755E-01
0.758E+01 0.768E+01 -.263E+04 -.762E+01 -.760E+01 0.263E+04 0.326E-01 -.859E-01 0.102E+01 -.959E-03 -.174E-02 -.717E-01
0.127E+02 0.154E+02 -.263E+04 -.127E+02 -.155E+02 0.263E+04 -.567E-02 0.735E-01 0.101E+01 -.108E-02 -.759E-03 -.736E-01
-.734E+01 0.139E+02 -.262E+04 0.718E+01 -.139E+02 0.262E+04 0.145E+00 -.646E-02 0.100E+01 -.276E-02 0.175E-02 -.727E-01
-.315E+02 0.206E+02 -.262E+04 0.315E+02 -.206E+02 0.261E+04 0.389E-01 -.254E-01 0.977E+00 -.111E-02 0.160E-02 -.732E-01
-.841E+02 0.264E+02 -.253E+04 0.840E+02 -.265E+02 0.253E+04 0.538E-01 0.102E+00 0.316E+00 -.574E-04 0.156E-02 -.723E-01
-.186E+02 -.331E+02 -.262E+04 0.186E+02 0.331E+02 0.262E+04 0.251E-01 0.546E-01 0.107E+01 -.658E-03 -.342E-02 -.748E-01
-.469E+02 -.823E+02 -.248E+04 0.471E+02 0.821E+02 0.247E+04 -.249E+00 0.244E+00 0.502E+00 0.345E-02 -.696E-03 -.766E-01
-.290E+01 -.621E+02 -.260E+04 0.308E+01 0.623E+02 0.260E+04 -.195E+00 -.215E+00 0.108E+01 0.191E-02 -.328E-04 -.750E-01
-.464E+02 -.307E+02 -.260E+04 0.463E+02 0.307E+02 0.260E+04 0.297E-01 0.322E-01 0.104E+01 -.182E-02 -.125E-02 -.738E-01
-.234E+02 0.322E+02 -.222E+03 0.238E+02 -.327E+02 0.216E+03 -.589E+00 0.564E+00 0.697E+01 0.190E-03 -.206E-03 0.643E-02
-.213E+02 0.812E+01 -.233E+03 0.218E+02 -.101E+02 0.228E+03 -.685E+00 0.212E+01 0.618E+01 0.336E-03 -.123E-03 0.589E-02
-.154E+02 0.449E+02 -.321E+03 0.199E+02 -.494E+02 0.325E+03 -.470E+01 0.467E+01 -.359E+01 0.598E-03 -.773E-03 0.715E-02
0.153E+02 -.884E+02 -.344E+03 -.150E+02 0.953E+02 0.348E+03 -.439E+00 -.719E+01 -.368E+01 -.176E-03 0.128E-02 0.757E-02
-.110E+03 -.249E+03 -.171E+04 0.114E+03 0.286E+03 0.172E+04 -.407E+01 -.371E+02 -.862E+01 0.196E-02 0.149E-02 0.409E-01
0.161E+03 -.189E+02 -.183E+04 -.189E+03 0.461E+01 0.181E+04 0.281E+02 0.148E+02 0.268E+02 -.281E-02 -.150E-02 0.407E-01
-.172E+03 0.244E+03 -.170E+04 0.187E+03 -.273E+03 0.172E+04 -.148E+02 0.282E+02 -.250E+02 0.171E-02 -.191E-02 0.416E-01
0.270E+03 0.891E+02 -.170E+04 -.316E+03 -.100E+03 0.171E+04 0.460E+02 0.115E+02 -.595E+01 -.770E-03 -.103E-02 0.437E-01
-.137E+03 -.670E+02 -.181E+04 0.138E+03 0.716E+02 0.183E+04 -.860E+00 -.464E+01 -.186E+02 0.158E-02 0.233E-03 0.429E-01
-----------------------------------------------------------------------------------------------
-.477E+02 -.129E+02 0.354E+02 0.369E-12 -.284E-12 0.546E-11 0.477E+02 0.129E+02 -.254E+02 0.258E-02 -.277E-02 -.999E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99188 6.36103 0.03313 -0.000795 0.002361 0.005392
9.60785 8.76211 0.02972 0.001663 0.006193 -0.003196
8.22258 6.36129 0.03730 0.001730 0.006664 0.009058
6.83531 8.76181 0.03757 -0.000745 0.001630 0.022192
12.37808 3.95971 0.03540 -0.004882 0.003961 0.002027
10.99389 1.55969 0.03436 0.004526 -0.002198 0.020907
9.60796 3.96095 0.03372 0.000443 0.005350 0.015648
2.67672 1.56077 0.02851 0.003310 -0.001474 -0.006994
15.15132 8.76182 0.04088 0.003558 0.003348 0.026261
13.76344 6.36166 0.03465 -0.001917 0.007958 -0.002099
12.37749 8.76189 0.03500 0.000570 0.004612 0.004005
5.45021 6.36053 0.03546 0.004244 0.005871 0.012349
8.22137 1.55988 0.03383 -0.000592 0.003022 0.014785
6.83650 3.96042 0.03955 0.005716 0.001928 0.010071
5.44953 1.55945 0.03593 0.000990 -0.000038 0.001150
4.06366 3.95956 0.03571 0.002361 0.002409 -0.005808
12.37802 7.15845 2.32956 -0.003988 0.003057 -0.025430
10.99128 4.75760 2.33228 -0.015236 -0.002246 -0.006409
9.60548 7.16101 2.33185 0.002319 0.001338 -0.025684
13.76586 4.75842 2.32745 -0.014084 0.001736 -0.052849
10.99216 9.55882 2.33228 0.000270 -0.006679 -0.018785
4.06419 2.35785 2.32977 -0.002997 -0.014104 -0.044784
8.22258 9.56012 2.32514 0.004259 -0.015468 -0.003416
12.38125 2.35677 2.33272 -0.020689 -0.024092 -0.036936
8.21838 4.76081 2.33696 0.016205 -0.005375 -0.018439
6.83241 7.15648 2.33849 0.006726 0.002207 -0.008145
5.44901 4.75859 2.33552 0.009400 -0.003993 -0.048335
15.15332 7.15516 2.33657 -0.000023 0.008649 -0.018085
9.60840 2.35707 2.32994 0.004501 -0.013740 -0.008754
13.76400 9.55826 2.33296 -0.001465 0.002093 -0.009821
6.83304 2.35902 2.33464 0.020894 -0.013441 -0.023765
16.53710 9.54882 2.34339 0.002301 -0.007679 0.007281
5.45523 3.15153 4.58969 0.001815 -0.025198 -0.068476
4.05839 5.54976 4.57828 -0.006233 -0.017143 -0.058600
2.67098 3.14926 4.58082 -0.044907 -0.024172 -0.081444
12.37225 5.54848 4.58028 -0.014353 -0.009773 -0.036518
6.83934 0.75553 4.58937 -0.000477 -0.009171 -0.018706
10.99146 7.95106 4.58706 0.003651 -0.001406 -0.018493
4.06237 0.75141 4.58516 -0.004740 -0.000333 -0.016154
13.76386 7.95848 4.58514 -0.003128 0.003114 -0.018888
9.60410 5.54736 4.59452 0.004533 0.003973 -0.027885
8.22868 3.15163 4.59173 0.017230 -0.011723 -0.027055
6.83590 5.55152 4.59744 -0.004841 -0.026649 -0.053613
10.98748 3.15210 4.59411 -0.006980 -0.022493 -0.021698
8.22148 7.95382 4.58787 -0.002394 0.001348 -0.018924
1.28726 0.75086 4.58535 -0.004648 -0.028124 0.000095
5.45055 7.93561 4.62024 -0.005647 -0.004646 -0.003196
9.60744 0.75268 4.58998 0.012895 -0.019340 -0.004378
6.85056 3.92147 6.88383 -0.004733 -0.035181 -0.013277
5.45085 1.53623 6.88302 -0.009910 -0.027415 0.031795
4.03754 3.90719 6.83430 -0.031584 -0.027367 -0.050308
8.22066 1.54362 6.90034 0.008113 -0.020125 0.017486
5.44214 6.32681 6.88284 0.013532 -0.021158 0.010114
15.14103 8.75530 6.88807 -0.009095 -0.016947 0.055991
13.73575 6.35309 6.84935 -0.011064 -0.013520 -0.010323
12.37257 8.75083 6.88200 -0.009649 -0.006403 0.034807
2.67135 1.53448 6.88162 -0.025369 -0.029612 0.021870
12.36529 3.94213 6.88441 -0.012890 -0.007217 0.022890
10.98833 1.54443 6.88494 -0.002452 -0.014222 0.050965
9.60587 3.93846 6.91780 -0.003133 -0.004796 0.046393
9.60463 8.74096 6.88153 0.002289 0.000048 0.031875
8.22838 6.34169 6.88885 0.010083 0.031395 -0.101069
6.84185 8.75044 6.88571 -0.008968 -0.000301 0.056611
10.98603 6.34217 6.88428 -0.009440 0.007974 0.035006
8.56747 3.25374 9.46813 -0.178148 0.038431 0.758419
8.13116 5.38258 8.94979 -0.120686 0.090352 0.344571
5.50654 4.83814 9.51504 -0.156277 0.179769 0.163025
4.93356 6.29965 9.49404 -0.129360 -0.255485 0.124402
8.03819 5.73911 9.90084 -0.015006 -0.422479 0.219605
4.86350 5.43423 9.03381 0.249360 0.516122 0.410519
8.50708 3.29489 10.47976 0.252077 0.125926 -0.867324
6.30622 4.29784 11.08918 -0.101518 0.190674 -0.469930
7.74141 4.61194 11.07699 0.333480 -0.050585 -0.233572
-----------------------------------------------------------------------------------
total drift: -0.000330 0.000269 -0.013718
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1347283542 eV
energy without entropy= -455.1343632961 energy(sigma->0) = -455.13460667
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.790
2 0.375 0.214 7.201 7.790
3 0.375 0.214 7.201 7.790
4 0.375 0.214 7.201 7.790
5 0.375 0.214 7.202 7.791
6 0.375 0.213 7.203 7.791
7 0.375 0.213 7.202 7.790
8 0.374 0.213 7.202 7.790
9 0.375 0.214 7.201 7.790
10 0.374 0.213 7.202 7.790
11 0.375 0.214 7.201 7.790
12 0.375 0.213 7.202 7.790
13 0.375 0.213 7.202 7.790
14 0.375 0.214 7.201 7.790
15 0.375 0.214 7.201 7.790
16 0.375 0.214 7.202 7.790
17 0.365 0.273 7.196 7.835
18 0.365 0.273 7.195 7.834
19 0.365 0.272 7.197 7.835
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.195 7.834
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.197 7.835
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.197 7.836
29 0.365 0.272 7.195 7.832
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.196 7.835
32 0.365 0.272 7.197 7.834
33 0.366 0.275 7.199 7.839
34 0.367 0.275 7.201 7.843
35 0.367 0.276 7.196 7.839
36 0.366 0.275 7.198 7.839
37 0.365 0.273 7.198 7.837
38 0.365 0.273 7.198 7.836
39 0.365 0.272 7.199 7.836
40 0.366 0.274 7.198 7.838
41 0.365 0.273 7.200 7.838
42 0.366 0.273 7.200 7.838
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.200 7.839
45 0.365 0.272 7.201 7.839
46 0.366 0.273 7.198 7.837
47 0.366 0.276 7.189 7.831
48 0.366 0.273 7.199 7.838
49 0.376 0.217 7.220 7.812
50 0.376 0.216 7.204 7.795
51 0.370 0.214 7.218 7.803
52 0.377 0.218 7.201 7.796
53 0.357 0.226 7.195 7.778
54 0.374 0.213 7.209 7.796
55 0.375 0.213 7.213 7.801
56 0.376 0.216 7.202 7.794
57 0.376 0.216 7.202 7.794
58 0.375 0.215 7.205 7.795
59 0.376 0.216 7.202 7.794
60 0.377 0.219 7.206 7.802
61 0.376 0.215 7.202 7.794
62 0.378 0.220 7.216 7.815
63 0.374 0.213 7.207 7.794
64 0.376 0.216 7.202 7.794
65 1.107 0.585 0.316 2.008
66 1.115 0.632 0.316 2.063
67 1.127 0.648 0.335 2.109
68 1.162 0.615 0.346 2.123
69 0.151 0.630 0.000 0.782
70 0.148 0.638 0.000 0.786
71 0.150 0.632 0.000 0.783
72 0.153 0.627 0.000 0.781
73 0.522 0.668 0.098 1.288
--------------------------------------------------
tot 29.32 21.30 462.26 512.89
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 -0.01 -0.01
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): 5374.742
User time (sec): 4361.019
System time (sec): 1013.723
Elapsed time (sec): 5381.990
Maximum memory used (kb): 206796.
Average memory used (kb): N/A
Minor page faults: 530090
Major page faults: 9
Voluntary context switches: 3391