iterations/neb0_image03_iter38_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 2024.09.20 14:04:47
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 2 2.77 7 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 8 2.77 16 2.77 7 2.77 6 2.77 10 2.77 1 2.77 20 2.79 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80
32 2.80
7 0.661 0.413 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.79 28 2.80
20 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 14 2.77 11 2.77 15 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 15 2.77 16 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 21 2.80 22 2.80
31 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 18 2.77 28 2.77 20 2.77
30 2.77 10 2.79 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.77 29 2.77 25 2.77 19 2.77 17 2.77 24 2.77 44 2.77
20 2.77 7 2.80 5 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 23 2.77 26 2.77 18 2.77 25 2.77
41 2.78 3 2.80 1 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.76 38 2.77 23 2.77 19 2.77 30 2.77 17 2.77 22 2.77 31 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 27 2.77 31 2.77 39 2.77 35 2.77 24 2.77 20 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.80
23 0.245 0.996 0.080- 45 2.77 39 2.77 21 2.77 24 2.77 19 2.77 46 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 46 2.77 44 2.77 20 2.77 22 2.77 23 2.77 18 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 26 2.77 31 2.77 29 2.77 27 2.77 19 2.77
42 2.77 14 2.80 7 2.80 3 2.80
26 0.245 0.746 0.080- 45 2.76 43 2.76 47 2.77 32 2.77 25 2.77 27 2.77 19 2.77 28 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 25 2.77 26 2.77
33 2.77 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 32 2.77 47 2.77 27 2.77 26 2.77 17 2.77
30 2.78 12 2.79 9 2.79 10 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.76 18 2.77 25 2.77 30 2.77 48 2.77 31 2.77 32 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 31 2.77 21 2.77 29 2.77 17 2.77 32 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.494 0.246 0.080- 33 2.76 22 2.77 42 2.77 27 2.77 37 2.77 30 2.77 25 2.77 21 2.77
29 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.996 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.329 0.158- 31 2.76 49 2.76 22 2.76 37 2.77 43 2.77 27 2.77 39 2.77 35 2.77
34 2.78 42 2.78 51 2.79 50 2.81
34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.78 33 2.78 36 2.78 40 2.78
43 2.78 53 2.78 55 2.80 51 2.80
35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 46 2.77 34 2.77 39 2.77 44 2.77 36 2.77
33 2.77 20 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 41 2.76 20 2.76 17 2.77 44 2.77 38 2.77 55 2.77 35 2.77
34 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 42 2.77 30 2.77 40 2.77 48 2.77 33 2.77 31 2.77 21 2.77 39 2.77
38 2.78 50 2.79 56 2.80 52 2.81
38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 37 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 21 2.76 45 2.77 22 2.77 23 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.158- 36 2.76 25 2.76 18 2.77 43 2.77 42 2.77 44 2.77 62 2.77 19 2.78
38 2.78 45 2.78 64 2.80 60 2.81
42 0.579 0.328 0.158- 48 2.76 29 2.76 44 2.76 49 2.76 37 2.77 41 2.77 31 2.77 25 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.329 0.579 0.157- 25 2.75 26 2.76 27 2.76 41 2.77 33 2.77 53 2.77 42 2.78 45 2.78
47 2.78 34 2.78 49 2.79 62 2.80
44 0.828 0.329 0.158- 42 2.76 29 2.76 24 2.77 48 2.77 41 2.77 46 2.77 36 2.77 18 2.77
35 2.77 58 2.79 60 2.80 59 2.80
45 0.328 0.830 0.157- 19 2.76 26 2.76 23 2.77 39 2.77 46 2.77 47 2.77 38 2.77 43 2.78
62 2.78 41 2.78 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 24 2.77 44 2.77 45 2.77 47 2.77 35 2.77 48 2.77 23 2.77
39 2.77 57 2.80 59 2.80 63 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.76 26 2.77 46 2.77 28 2.77 45 2.77 40 2.77 48 2.77
34 2.78 43 2.78 63 2.80 54 2.81
48 0.828 0.079 0.158- 42 2.76 44 2.77 37 2.77 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77
47 2.77 59 2.79 54 2.80 52 2.81
49 0.413 0.410 0.235- 52 2.76 33 2.76 42 2.76 50 2.77 60 2.78 43 2.79 51 2.80 53 2.80
62 2.82
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.79 39 2.80
33 2.81
51 0.160 0.411 0.236- 35 2.76 58 2.76 57 2.77 50 2.79 33 2.79 55 2.79 49 2.80 34 2.80
53 2.80
52 0.662 0.161 0.238- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.663 0.235- 68 2.71 47 2.76 63 2.77 43 2.77 54 2.77 34 2.78 62 2.79 49 2.80
51 2.80 55 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.78 40 2.78 58 2.78 51 2.79 34 2.80
53 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.78 37 2.80 38 2.80
40 2.81
57 0.162 0.161 0.237- 63 2.75 51 2.77 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.75 51 2.76 64 2.77 59 2.77 55 2.78 57 2.78 44 2.79 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 63 2.77 57 2.77 48 2.79 46 2.80
44 2.80
60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.77 49 2.78 62 2.80 44 2.80 42 2.81
41 2.81
61 0.412 0.912 0.237- 62 2.74 50 2.76 56 2.77 57 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.236- 66 2.24 61 2.74 64 2.75 63 2.76 41 2.77 45 2.78 53 2.79 60 2.80
43 2.80 49 2.82
63 0.162 0.912 0.237- 57 2.75 62 2.76 53 2.77 61 2.77 59 2.77 54 2.78 47 2.80 46 2.80
45 2.81
64 0.662 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 61 2.77 56 2.78 41 2.80 36 2.81
38 2.81
65 0.543 0.396 0.331- 69 1.15 71 1.35 66 1.84 73 1.88
66 0.454 0.574 0.307- 69 1.00 65 1.84 62 2.24
67 0.253 0.496 0.326- 70 0.98 68 1.56
68 0.111 0.635 0.325- 70 0.98 67 1.56 53 2.71
69 0.443 0.496 0.320- 66 1.00 65 1.15
70 0.156 0.537 0.316- 68 0.98 67 0.98
71 0.592 0.351 0.374- 65 1.35
72 0.338 0.473 0.399-
73 0.458 0.487 0.386- 65 1.88
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660906310 0.663063280 0.000943520
0.411072560 0.912998190 0.000738670
0.411125890 0.663115240 0.001044780
0.161032090 0.913041360 0.000991110
0.911101210 0.412934100 0.001054730
0.911227810 0.162893170 0.001143150
0.661059740 0.413064420 0.000978960
0.161044300 0.163117650 0.000933880
0.911086680 0.913031350 0.001184040
0.910877840 0.663068660 0.000961420
0.660965140 0.913011780 0.000955410
0.161120270 0.663037000 0.001027040
0.661098420 0.162919940 0.001046560
0.411184260 0.412944130 0.001079680
0.411031800 0.162904340 0.001031670
0.161087870 0.412897520 0.000995890
0.744459140 0.746028220 0.079888630
0.744456590 0.495945670 0.079976860
0.494546740 0.746144990 0.079971940
0.994652020 0.495968890 0.079894510
0.494555360 0.996041220 0.079936180
0.244783480 0.246254440 0.080097850
0.244660610 0.996184820 0.079757830
0.994937510 0.246214650 0.080136890
0.494585860 0.495987510 0.080046190
0.244659280 0.745881790 0.079984740
0.244642960 0.495903310 0.079867590
0.994654520 0.745815530 0.079914560
0.744592030 0.246077760 0.080048820
0.744376260 0.996204050 0.080069710
0.494466870 0.246092360 0.080082110
0.994820930 0.995658290 0.080218960
0.328507780 0.328785260 0.157732810
0.077883260 0.578855850 0.157138350
0.078253450 0.328724470 0.157860360
0.827679770 0.578515160 0.157410880
0.578277600 0.079229870 0.157864300
0.578159730 0.828826010 0.157620540
0.328253840 0.078733150 0.157613640
0.827767790 0.829574270 0.157442290
0.578565220 0.578139700 0.157780570
0.579204570 0.328256810 0.157774370
0.328833630 0.578623010 0.157343270
0.828210980 0.328566050 0.157758570
0.327841250 0.829500930 0.157387940
0.077946440 0.078995620 0.157634120
0.078125270 0.829038370 0.157775260
0.827914380 0.079163370 0.157904770
0.413096490 0.409775660 0.235487230
0.412192740 0.160366290 0.236859410
0.160389880 0.410948890 0.235860350
0.662274920 0.161163080 0.237607350
0.161736380 0.662869570 0.235147970
0.910888070 0.912301820 0.236994120
0.909061510 0.662898330 0.235573110
0.661207830 0.912019680 0.236794620
0.161807080 0.160712290 0.236797340
0.910751250 0.411472350 0.236858640
0.911737380 0.161403140 0.236915300
0.663302160 0.410636170 0.237195500
0.411878730 0.911639580 0.236808980
0.412377850 0.664174530 0.235808470
0.161912910 0.912275840 0.236900430
0.661525400 0.661236810 0.236930650
0.543062340 0.395655580 0.330873960
0.453513030 0.573583550 0.307004030
0.253030260 0.495762600 0.326229270
0.110902170 0.635089200 0.324625090
0.443383480 0.495769260 0.320072050
0.156212200 0.537202640 0.315799840
0.591704870 0.351403900 0.373845680
0.338274090 0.473031720 0.398666290
0.457643860 0.486953430 0.386079790
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66090631 0.66306328 0.00094352
0.41107256 0.91299819 0.00073867
0.41112589 0.66311524 0.00104478
0.16103209 0.91304136 0.00099111
0.91110121 0.41293410 0.00105473
0.91122781 0.16289317 0.00114315
0.66105974 0.41306442 0.00097896
0.16104430 0.16311765 0.00093388
0.91108668 0.91303135 0.00118404
0.91087784 0.66306866 0.00096142
0.66096514 0.91301178 0.00095541
0.16112027 0.66303700 0.00102704
0.66109842 0.16291994 0.00104656
0.41118426 0.41294413 0.00107968
0.41103180 0.16290434 0.00103167
0.16108787 0.41289752 0.00099589
0.74445914 0.74602822 0.07988863
0.74445659 0.49594567 0.07997686
0.49454674 0.74614499 0.07997194
0.99465202 0.49596889 0.07989451
0.49455536 0.99604122 0.07993618
0.24478348 0.24625444 0.08009785
0.24466061 0.99618482 0.07975783
0.99493751 0.24621465 0.08013689
0.49458586 0.49598751 0.08004619
0.24465928 0.74588179 0.07998474
0.24464296 0.49590331 0.07986759
0.99465452 0.74581553 0.07991456
0.74459203 0.24607776 0.08004882
0.74437626 0.99620405 0.08006971
0.49446687 0.24609236 0.08008211
0.99482093 0.99565829 0.08021896
0.32850778 0.32878526 0.15773281
0.07788326 0.57885585 0.15713835
0.07825345 0.32872447 0.15786036
0.82767977 0.57851516 0.15741088
0.57827760 0.07922987 0.15786430
0.57815973 0.82882601 0.15762054
0.32825384 0.07873315 0.15761364
0.82776779 0.82957427 0.15744229
0.57856522 0.57813970 0.15778057
0.57920457 0.32825681 0.15777437
0.32883363 0.57862301 0.15734327
0.82821098 0.32856605 0.15775857
0.32784125 0.82950093 0.15738794
0.07794644 0.07899562 0.15763412
0.07812527 0.82903837 0.15777526
0.82791438 0.07916337 0.15790477
0.41309649 0.40977566 0.23548723
0.41219274 0.16036629 0.23685941
0.16038988 0.41094889 0.23586035
0.66227492 0.16116308 0.23760735
0.16173638 0.66286957 0.23514797
0.91088807 0.91230182 0.23699412
0.90906151 0.66289833 0.23557311
0.66120783 0.91201968 0.23679462
0.16180708 0.16071229 0.23679734
0.91075125 0.41147235 0.23685864
0.91173738 0.16140314 0.23691530
0.66330216 0.41063617 0.23719550
0.41187873 0.91163958 0.23680898
0.41237785 0.66417453 0.23580847
0.16191291 0.91227584 0.23690043
0.66152540 0.66123681 0.23693065
0.54306234 0.39565558 0.33087396
0.45351303 0.57358355 0.30700403
0.25303026 0.49576260 0.32622927
0.11090217 0.63508920 0.32462509
0.44338348 0.49576926 0.32007205
0.15621220 0.53720264 0.31579984
0.59170487 0.35140390 0.37384568
0.33827409 0.47303172 0.39866629
0.45764386 0.48695343 0.38607979
position of ions in cartesian coordinates (Angst):
11.00305920 6.36642624 0.02741153
9.61867911 8.76618539 0.02146015
8.23405693 6.36692514 0.03035338
6.84674497 8.76659989 0.02879414
12.39036640 3.96480181 0.03064245
11.00568080 1.56402471 0.03321126
9.61890427 3.96605308 0.02844115
2.68971632 1.56618006 0.02713147
15.16246903 8.76650378 0.03439922
13.77449815 6.36647790 0.02793157
12.38928827 8.76631588 0.02775696
5.46183613 6.36617392 0.02983799
8.23266989 1.56428174 0.03040509
6.84789322 3.96489811 0.03136731
5.46012003 1.56413196 0.02997250
4.07484140 3.96445058 0.02893301
12.38931293 7.16301714 2.32095738
11.00296474 4.76184042 2.32352067
9.61920668 7.16413831 2.32337773
13.77698494 4.76206337 2.32112821
11.00458931 9.56352607 2.32233882
4.07898873 2.36442098 2.32703572
8.23482748 9.56490485 2.31715732
12.39565019 2.36403893 2.32816993
8.23290511 4.76224215 2.32553488
6.84727059 7.16161119 2.32374961
5.46134664 4.76143370 2.32034612
15.16202483 7.16097499 2.32171071
9.61933627 2.36272458 2.32561128
13.77523106 9.56508949 2.32621819
6.84630480 2.36286476 2.32657844
16.54886045 9.55984935 2.33055426
5.46473701 3.15684365 4.58251855
4.07234187 5.55790554 4.56524806
2.68985552 3.15625998 4.58622419
12.38337151 5.55463439 4.57316571
6.85051216 0.76072848 4.58633866
11.00455350 7.95800314 4.57925684
4.07577042 0.75595921 4.57905638
13.77608081 7.96518758 4.57407825
9.61938229 5.55102940 4.58390610
8.24125758 3.15176972 4.58372597
6.85331256 5.55566992 4.57120148
11.00368078 3.15473890 4.58326694
8.23303916 7.96448341 4.57249925
1.30209252 0.75847932 4.57965137
5.46189911 7.96004212 4.58375183
9.61784131 0.76008998 4.58751441
6.85152967 3.93447593 6.84147198
5.45892170 1.53976278 6.88133712
4.05630073 3.94574074 6.85231202
8.23597456 1.54741319 6.90306658
5.46773874 6.36456633 6.83161566
15.15622295 8.75949917 6.88525077
13.75341647 6.36484247 6.84396701
12.38647929 8.75679019 6.87945482
2.68483919 1.54308491 6.87953384
12.37838329 3.95076676 6.88131475
11.00307044 1.54971813 6.88296086
9.63030488 3.94273815 6.89110135
9.62008565 8.75314065 6.87987201
8.25380940 6.37709595 6.85080478
6.85226691 8.75924972 6.88252885
10.99979805 6.34888933 6.88340682
8.21417399 3.79890147 9.61268655
8.20768449 5.50728336 8.91920751
5.55355577 4.76008267 9.47774710
4.75014591 6.09783210 9.43114180
7.66401963 4.76014662 9.29886501
4.70986446 5.15797072 9.17474700
8.50816187 3.37401735 10.86111865
6.37263803 4.54183130 11.58221724
7.77325292 4.67550110 11.21654905
--------------------------------------------------------------------------------------------------------
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 4622 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4231915E+04 (-0.2538816E+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 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14441.128742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007290 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958235
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404925.06353022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32094918
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00350796
eigenvalues EBANDS = 2476.10152400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.91520898 eV
energy without entropy = 4231.91170102 energy(sigma->0) = 4231.91403966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4333847E+04 (-0.3932563E+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 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14441.128742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007290 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958235
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404925.06353022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32094918
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00058265
eigenvalues EBANDS = -1857.74133438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.93174002 eV
energy without entropy = -101.93115737 energy(sigma->0) = -101.93154580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3232399E+03 (-0.3026371E+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 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14441.128742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007290 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958235
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404925.06353022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32094918
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00761804
eigenvalues EBANDS = -2180.98940204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.17160699 eV
energy without entropy = -425.17922503 energy(sigma->0) = -425.17414634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8610887E+01 (-0.8497117E+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 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14441.128742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007290 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958235
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404925.06353022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32094918
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01191427
eigenvalues EBANDS = -2189.60458565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.78249436 eV
energy without entropy = -433.79440863 energy(sigma->0) = -433.78646579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2959564E+00 (-0.2950198E+00)
number of electron 674.0000009 magnetization 69.7850235
augmentation part 188.7011736 magnetization 54.6197461
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000340 electrons x Angstroem
Tr[quadrupol] -14441.128742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99409E+01 rms(broyden)= 0.99406E+01
rms(prec ) = 0.10009E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65958235
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404925.06353022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32094918
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01231093
eigenvalues EBANDS = -2189.90093871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.07845076 eV
energy without entropy = -434.09076169 energy(sigma->0) = -434.08255440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.5574067E+02 (-0.1127097E+02)
number of electron 674.0000010 magnetization 66.5335082
augmentation part 198.4999991 magnetization 47.9631925
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.134623 electrons x Angstroem
Tr[quadrupol] -14431.594939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000530 eV
added-field ion interaction 0.729883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68198E+01 rms(broyden)= 0.68196E+01
rms(prec ) = 0.70272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
1.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38164546
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404192.54334622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.87779998
PAW double counting = 52067.56072589 -50358.74910720
entropy T*S EENTRO = -0.00032670
eigenvalues EBANDS = -2784.90641945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.33777623 eV
energy without entropy = -378.33744953 energy(sigma->0) = -378.33766733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10062
total energy-change (2. order) :-0.1398274E+03 (-0.1751528E+02)
number of electron 674.0000009 magnetization 63.5910301
augmentation part 193.6588586 magnetization 52.8569772
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.963780 electrons x Angstroem
Tr[quadrupol] -14452.725820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.112822 eV
added-field ion interaction -45.802242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93316E+01 rms(broyden)= 0.93313E+01
rms(prec ) = 0.10754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8609
1.3843 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.73722868
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404990.34883903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16202092
PAW double counting = 57129.63852780 -55466.10121863
entropy T*S EENTRO = -0.00985313
eigenvalues EBANDS = -2021.28427385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -518.16515524 eV
energy without entropy = -518.15530211 energy(sigma->0) = -518.16187086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10140
total energy-change (2. order) : 0.7808487E+02 (-0.7899113E+01)
number of electron 674.0000010 magnetization 62.2064328
augmentation part 199.9452862 magnetization 49.2539184
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.151757 electrons x Angstroem
Tr[quadrupol] -14445.250725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.135455 eV
added-field ion interaction 69.446723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63342E+01 rms(broyden)= 0.63335E+01
rms(prec ) = 0.80678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8094
1.6647 0.5115 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.96356022
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404429.91814115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.64127503
PAW double counting = 60226.28267897 -58596.94735263
entropy T*S EENTRO = -0.01182246
eigenvalues EBANDS = -2590.13173511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.08028512 eV
energy without entropy = -440.06846266 energy(sigma->0) = -440.07634430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) :-0.1641970E+02 (-0.4235651E+01)
number of electron 674.0000010 magnetization 59.9844111
augmentation part 199.5741665 magnetization 46.8421294
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.372120 electrons x Angstroem
Tr[quadrupol] -14434.567633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.164620 eV
added-field ion interaction -62.403703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71971E+01 rms(broyden)= 0.71967E+01
rms(prec ) = 0.10104E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8066
2.0802 0.7240 0.2999 0.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.08396986
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404275.78081538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.12898684
PAW double counting = 61038.05174560 -59416.64601774
entropy T*S EENTRO = 0.00765443
eigenvalues EBANDS = -2621.38675642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.49998079 eV
energy without entropy = -456.50763522 energy(sigma->0) = -456.50253227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10432
total energy-change (2. order) : 0.6380170E+02 (-0.4298615E+01)
number of electron 674.0000010 magnetization 57.9568259
augmentation part 201.3763190 magnetization 40.2543464
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.965334 electrons x Angstroem
Tr[quadrupol] -14446.759137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027262 eV
added-field ion interaction 22.514988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41709E+01 rms(broyden)= 0.41705E+01
rms(prec ) = 0.48734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
2.2577 0.7533 0.3893 0.2596 0.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.14001766
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404488.97887113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.24848458
PAW double counting = 62039.09754675 -60426.61061289
entropy T*S EENTRO = 0.01186200
eigenvalues EBANDS = -2420.64796303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.69828405 eV
energy without entropy = -392.71014605 energy(sigma->0) = -392.70223805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9620
total energy-change (2. order) : 0.1680477E+02 (-0.7479470E+00)
number of electron 674.0000010 magnetization 56.8810608
augmentation part 201.0974342 magnetization 41.4759055
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.188403 electrons x Angstroem
Tr[quadrupol] -14446.576796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001038 eV
added-field ion interaction 3.832094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25232E+01 rms(broyden)= 0.25231E+01
rms(prec ) = 0.28541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
1.9834 0.8133 0.8133 0.2983 0.2983 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.48334791
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404538.09247695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.44335230
PAW double counting = 62572.12815029 -60962.46100843
entropy T*S EENTRO = 0.00047796
eigenvalues EBANDS = -2333.43660702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89351194 eV
energy without entropy = -375.89398990 energy(sigma->0) = -375.89367126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.1602362E+01 (-0.4780955E+00)
number of electron 674.0000010 magnetization 55.9467873
augmentation part 201.0428619 magnetization 40.3954004
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.113445 electrons x Angstroem
Tr[quadrupol] -14444.399485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction 1.630501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19822E+01 rms(broyden)= 0.19821E+01
rms(prec ) = 0.22570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6736
1.9244 0.8592 0.8592 0.4306 0.2678 0.2678 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.28241668
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404502.64995583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65465640
PAW double counting = 61965.56384313 -60347.53508548
entropy T*S EENTRO = -0.00819186
eigenvalues EBANDS = -2374.64008494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.29114989 eV
energy without entropy = -374.28295803 energy(sigma->0) = -374.28841927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10128
total energy-change (2. order) : 0.1781522E-01 (-0.1888979E+00)
number of electron 674.0000010 magnetization 54.6588743
augmentation part 200.8876028 magnetization 38.5080887
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.021843 electrons x Angstroem
Tr[quadrupol] -14443.952015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.444279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12614E+01 rms(broyden)= 0.12614E+01
rms(prec ) = 0.13126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6706
1.9782 0.9253 0.9253 0.6436 0.2864 0.2864 0.1065 0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20799921
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404498.78401984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.83408848
PAW double counting = 61905.65796091 -60286.16763105
entropy T*S EENTRO = -0.00652854
eigenvalues EBANDS = -2376.05645584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.27333467 eV
energy without entropy = -374.26680613 energy(sigma->0) = -374.27115849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.2878064E+01 (-0.1018183E+00)
number of electron 674.0000010 magnetization 52.9909694
augmentation part 200.8470046 magnetization 36.7693094
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.199449 electrons x Angstroem
Tr[quadrupol] -14443.805825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001164 eV
added-field ion interaction -4.651851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11144E+01 rms(broyden)= 0.11143E+01
rms(prec ) = 0.12011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6534
2.0026 0.9989 0.9989 0.6277 0.1065 0.3271 0.3271 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.99927726
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404508.41795027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36628600
PAW double counting = 62000.14637270 -60381.01950285
entropy T*S EENTRO = -0.01519715
eigenvalues EBANDS = -2362.25193591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.15139821 eV
energy without entropy = -377.13620106 energy(sigma->0) = -377.14633249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10549
total energy-change (2. order) :-0.4267171E+01 (-0.1044919E+00)
number of electron 674.0000010 magnetization 50.1790804
augmentation part 200.7112746 magnetization 33.9646992
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.224329 electrons x Angstroem
Tr[quadrupol] -14444.278087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001472 eV
added-field ion interaction -5.901457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10780E+01 rms(broyden)= 0.10780E+01
rms(prec ) = 0.11882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
2.0143 1.2047 1.2047 0.6736 0.6736 0.3907 0.1065 0.2816 0.2816 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.74936366
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404532.16603171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86372668
PAW double counting = 62018.09624379 -60398.21491504
entropy T*S EENTRO = -0.00061624
eigenvalues EBANDS = -2339.78759212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.41856896 eV
energy without entropy = -381.41795273 energy(sigma->0) = -381.41836355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11587
total energy-change (2. order) :-0.6201929E+01 (-0.2431403E+00)
number of electron 674.0000010 magnetization 47.4317266
augmentation part 200.3711754 magnetization 32.0167731
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.042009 electrons x Angstroem
Tr[quadrupol] -14445.403203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -1.105136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10075E+01 rms(broyden)= 0.10075E+01
rms(prec ) = 0.10682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7329
2.0485 1.4061 1.4061 0.9436 0.5648 0.5648 0.1065 0.2885 0.2885 0.2332
0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54710474
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404573.71950860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.28035651
PAW double counting = 61948.96787182 -60326.98972599
entropy T*S EENTRO = -0.00170827
eigenvalues EBANDS = -2307.74613971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.62049749 eV
energy without entropy = -387.61878922 energy(sigma->0) = -387.61992807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10891
total energy-change (2. order) :-0.4253596E+01 (-0.1050089E+00)
number of electron 674.0000010 magnetization 45.7565765
augmentation part 200.2014675 magnetization 30.9532154
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.062876 electrons x Angstroem
Tr[quadrupol] -14445.967225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 1.654084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85030E+00 rms(broyden)= 0.85028E+00
rms(prec ) = 0.94173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.0511 1.4371 1.4371 0.9914 0.5347 0.5347 0.5184 0.1065 0.2840 0.2840
0.2468 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30626121
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404598.28928471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.63824848
PAW double counting = 61913.62361196 -60290.59565200
entropy T*S EENTRO = -0.00477350
eigenvalues EBANDS = -2288.59375703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.87409357 eV
energy without entropy = -391.86932007 energy(sigma->0) = -391.87250240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10320
total energy-change (2. order) :-0.1146454E+01 (-0.3908430E-01)
number of electron 674.0000010 magnetization 42.9657212
augmentation part 200.1448149 magnetization 28.5327574
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.012595 electrons x Angstroem
Tr[quadrupol] -14446.000617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.256173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71832E+00 rms(broyden)= 0.71831E+00
rms(prec ) = 0.75267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7386
2.0487 2.0487 0.9829 0.9829 0.7821 0.7821 0.5844 0.1065 0.2851 0.2851
0.2767 0.2308 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90846070
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404602.10132545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.12445556
PAW double counting = 61882.08705444 -60258.62187165
entropy T*S EENTRO = -0.00570147
eigenvalues EBANDS = -2284.45287175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.02054762 eV
energy without entropy = -393.01484615 energy(sigma->0) = -393.01864713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11410
total energy-change (2. order) :-0.3058070E+01 (-0.7774395E-01)
number of electron 674.0000010 magnetization 40.9705508
augmentation part 200.1089733 magnetization 27.3919923
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.060905 electrons x Angstroem
Tr[quadrupol] -14445.928860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -1.057079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63579E+00 rms(broyden)= 0.63577E+00
rms(prec ) = 0.67607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7371
2.2244 2.2244 0.8744 0.8744 0.9108 0.9108 0.5476 0.1065 0.3837 0.2878
0.2878 0.2589 0.2071 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59510454
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404602.89777246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.21251746
PAW double counting = 61780.57333048 -60156.00347737
entropy T*S EENTRO = -0.00919771
eigenvalues EBANDS = -2284.59037446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.07861751 eV
energy without entropy = -396.06941979 energy(sigma->0) = -396.07555160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11187
total energy-change (2. order) :-0.2254286E+01 (-0.4708259E-01)
number of electron 674.0000010 magnetization 39.8605746
augmentation part 200.0840656 magnetization 27.0774308
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.092203 electrons x Angstroem
Tr[quadrupol] -14445.965960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction -3.801114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58426E+00 rms(broyden)= 0.58426E+00
rms(prec ) = 0.61399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
2.2161 2.2161 0.9527 0.9527 0.8940 0.8940 0.4554 0.4554 0.1065 0.2937
0.2937 0.2763 0.2489 0.2133 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85093011
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404604.69601226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.62230663
PAW double counting = 61717.21727341 -60092.01370150
entropy T*S EENTRO = -0.01804555
eigenvalues EBANDS = -2281.33690652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.33290368 eV
energy without entropy = -398.31485813 energy(sigma->0) = -398.32688850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10655
total energy-change (2. order) :-0.1050103E+01 (-0.1355278E-01)
number of electron 674.0000010 magnetization 36.1658708
augmentation part 200.0803298 magnetization 23.8995675
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.092665 electrons x Angstroem
Tr[quadrupol] -14446.083365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -4.649564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55407E+00 rms(broyden)= 0.55407E+00
rms(prec ) = 0.56867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7807
2.4608 2.1037 1.2364 1.2364 1.0436 1.0436 0.5568 0.5568 0.5869 0.1065
0.2864 0.2864 0.3148 0.2513 0.2063 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.00247696
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404605.26565582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.75222784
PAW double counting = 61714.06078295 -60088.96109172
entropy T*S EENTRO = -0.02244611
eigenvalues EBANDS = -2279.99055317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.38300707 eV
energy without entropy = -399.36056096 energy(sigma->0) = -399.37552503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12688
total energy-change (2. order) :-0.3103541E+01 (-0.9217536E-01)
number of electron 674.0000010 magnetization 31.1138570
augmentation part 200.0615773 magnetization 20.3929870
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.077826 electrons x Angstroem
Tr[quadrupol] -14446.537298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction -3.672818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52647E+00 rms(broyden)= 0.52646E+00
rms(prec ) = 0.53896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
3.7691 1.9601 1.4328 1.4328 0.9921 0.9921 0.6852 0.6005 0.6005 0.1065
0.3619 0.2867 0.2867 0.2757 0.2460 0.2130 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97929765
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404606.97025142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.21996211
PAW double counting = 61727.26680350 -60102.84442249
entropy T*S EENTRO = -0.01598847
eigenvalues EBANDS = -2279.16320102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.48654812 eV
energy without entropy = -402.47055966 energy(sigma->0) = -402.48121864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13657
total energy-change (2. order) :-0.3702076E+01 (-0.1439728E+00)
number of electron 674.0000010 magnetization 26.1428800
augmentation part 199.9964850 magnetization 17.4100411
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.081124 electrons x Angstroem
Tr[quadrupol] -14446.759387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction -3.828474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54337E+00 rms(broyden)= 0.54335E+00
rms(prec ) = 0.57049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
5.4885 2.0570 1.5186 1.5186 0.9492 0.9492 0.7382 0.6484 0.6484 0.4778
0.1065 0.3210 0.2853 0.2853 0.2496 0.2312 0.2072 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82362647
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404602.01817041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.25468003
PAW double counting = 61700.21834282 -60076.27784242
entropy T*S EENTRO = -0.01922426
eigenvalues EBANDS = -2284.21128861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.18862438 eV
energy without entropy = -406.16940012 energy(sigma->0) = -406.18221629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13461
total energy-change (2. order) :-0.3220464E+01 (-0.1155989E+00)
number of electron 674.0000010 magnetization 21.8806939
augmentation part 199.9510182 magnetization 15.2979056
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.097798 electrons x Angstroem
Tr[quadrupol] -14446.700549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction -4.031736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63073E+00 rms(broyden)= 0.63071E+00
rms(prec ) = 0.67795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9794
6.7562 2.0686 1.5832 1.5832 0.9884 0.9884 0.6658 0.6658 0.6814 0.4739
0.1065 0.3529 0.2859 0.2859 0.2579 0.2579 0.2139 0.2066 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62027639
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404586.23904252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.57778985
PAW double counting = 61627.24526464 -60003.40934028
entropy T*S EENTRO = -0.03050615
eigenvalues EBANDS = -2300.21478251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40908857 eV
energy without entropy = -409.37858243 energy(sigma->0) = -409.39891986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12290
total energy-change (2. order) :-0.1705592E+01 (-0.5743771E-01)
number of electron 674.0000010 magnetization 21.0530316
augmentation part 199.9565405 magnetization 16.4754426
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.111486 electrons x Angstroem
Tr[quadrupol] -14446.550916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction -4.263423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61846E+00 rms(broyden)= 0.61845E+00
rms(prec ) = 0.66002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9319
6.7713 2.0677 1.5853 1.5853 0.9904 0.9904 0.6665 0.6665 0.6789 0.4690
0.1065 0.3537 0.2859 0.2859 0.2577 0.2577 0.2140 0.2066 0.1862 0.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.38850545
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404568.52503909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95693653
PAW double counting = 61575.21133885 -59951.66498810
entropy T*S EENTRO = -0.02365746
eigenvalues EBANDS = -2317.49902867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11468048 eV
energy without entropy = -411.09102302 energy(sigma->0) = -411.10679466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10439
total energy-change (2. order) :-0.5056537E+00 (-0.3266406E-02)
number of electron 674.0000010 magnetization 21.9675274
augmentation part 199.9575402 magnetization 17.8270108
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.110074 electrons x Angstroem
Tr[quadrupol] -14446.518912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -3.880978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62119E+00 rms(broyden)= 0.62118E+00
rms(prec ) = 0.66103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9248
6.6440 2.0549 1.5440 1.5440 0.9658 0.9658 0.7010 0.6593 0.6593 0.6507
0.4766 0.4766 0.1065 0.2881 0.2881 0.3001 0.2655 0.2395 0.2115 0.2060
0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77095967
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404564.55735151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43687875
PAW double counting = 61570.03182818 -59946.60471177
entropy T*S EENTRO = -0.01925985
eigenvalues EBANDS = -2321.71992964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62033414 eV
energy without entropy = -411.60107429 energy(sigma->0) = -411.61391419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.2017233E+00 (-0.1488882E-02)
number of electron 674.0000010 magnetization 23.7772707
augmentation part 199.9650202 magnetization 19.1009905
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.110633 electrons x Angstroem
Tr[quadrupol] -14446.589796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000358 eV
added-field ion interaction -3.900706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59524E+00 rms(broyden)= 0.59523E+00
rms(prec ) = 0.63142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9456
6.4565 1.8270 2.0300 1.5241 1.5241 0.9749 0.9749 0.6588 0.6588 0.6503
0.5348 0.5348 0.1065 0.3546 0.3266 0.2855 0.2855 0.2507 0.2507 0.2117
0.2063 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75122824
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404569.09548317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63812294
PAW double counting = 61580.45622707 -59956.97352796
entropy T*S EENTRO = -0.02575848
eigenvalues EBANDS = -2317.21067146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.41861081 eV
energy without entropy = -411.39285233 energy(sigma->0) = -411.41002465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10806
total energy-change (2. order) : 0.2181911E+00 (-0.3168031E-02)
number of electron 674.0000010 magnetization 26.4203633
augmentation part 199.9691355 magnetization 20.6828347
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.108723 electrons x Angstroem
Tr[quadrupol] -14446.708965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction -3.833378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56055E+00 rms(broyden)= 0.56055E+00
rms(prec ) = 0.59159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
6.3401 3.0989 2.0097 1.5260 1.5260 1.0067 1.0067 0.6687 0.6559 0.6559
0.6139 0.6139 0.4192 0.1065 0.3259 0.2860 0.2860 0.2566 0.2566 0.2371
0.2063 0.2111 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.81856895
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404575.23886603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90076394
PAW double counting = 61607.21399379 -59983.83073733
entropy T*S EENTRO = -0.03156582
eigenvalues EBANDS = -2311.07382918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20041967 eV
energy without entropy = -411.16885385 energy(sigma->0) = -411.18989773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11522
total energy-change (2. order) : 0.1074600E+00 (-0.4937786E-02)
number of electron 674.0000010 magnetization 32.6786571
augmentation part 199.9804494 magnetization 25.4271928
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.106621 electrons x Angstroem
Tr[quadrupol] -14446.784603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction -3.759242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51899E+00 rms(broyden)= 0.51898E+00
rms(prec ) = 0.54656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
6.3680 6.2850 1.9861 1.5784 1.5784 1.1081 1.1081 0.7289 0.7289 0.6434
0.6434 0.6851 0.5298 0.1065 0.3655 0.2865 0.2865 0.3063 0.2577 0.2462
0.2117 0.2062 0.1753 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.89271758
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404578.94071588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.13312836
PAW double counting = 61642.48932102 -60019.42114913
entropy T*S EENTRO = -0.02738853
eigenvalues EBANDS = -2307.26012505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.09295963 eV
energy without entropy = -411.06557110 energy(sigma->0) = -411.08383012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14768
total energy-change (2. order) : 0.3863282E+00 (-0.2852044E-01)
number of electron 674.0000010 magnetization 36.0199376
augmentation part 200.0451469 magnetization 26.2098087
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.111394 electrons x Angstroem
Tr[quadrupol] -14446.691344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction -3.595174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60931E+00 rms(broyden)= 0.60930E+00
rms(prec ) = 0.62744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
7.5343 6.2284 1.9514 1.6098 1.6098 1.1179 1.1179 0.7386 0.7386 0.6419
0.6419 0.6599 0.5305 0.1065 0.3766 0.2866 0.2866 0.3073 0.2594 0.2457
0.2120 0.2061 0.1898 0.1753 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05675550
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404571.84515466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02485150
PAW double counting = 61699.50211877 -60077.44087152
entropy T*S EENTRO = -0.00538632
eigenvalues EBANDS = -2314.04019669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.70663141 eV
energy without entropy = -410.70124509 energy(sigma->0) = -410.70483597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11744
total energy-change (2. order) : 0.4466279E+00 (-0.5222279E-02)
number of electron 674.0000010 magnetization 25.0464950
augmentation part 200.0508982 magnetization 14.7865481
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.125443 electrons x Angstroem
Tr[quadrupol] -14446.684366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction -4.422888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77539E+00 rms(broyden)= 0.77539E+00
rms(prec ) = 0.79101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0300
8.0077 3.1332 2.0940 1.5899 1.5899 1.1283 1.1330 1.1330 0.6966 0.6966
0.7492 0.6447 0.6447 0.5658 0.4206 0.1065 0.2863 0.2863 0.3180 0.2873
0.2528 0.2470 0.2115 0.2063 0.1769 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.22894373
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404572.77881430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.72743861
PAW double counting = 61735.98896197 -60114.32690730
entropy T*S EENTRO = 0.00516683
eigenvalues EBANDS = -2312.14604502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.26000348 eV
energy without entropy = -410.26517030 energy(sigma->0) = -410.26172575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15257
total energy-change (2. order) :-0.1936627E+01 (-0.4427615E-01)
number of electron 674.0000010 magnetization 17.8687490
augmentation part 200.0634068 magnetization 10.4946878
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.098644 electrons x Angstroem
Tr[quadrupol] -14446.124491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction -3.477987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46521E+00 rms(broyden)= 0.46519E+00
rms(prec ) = 0.47643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
11.1232 2.2669 2.2669 2.0464 1.6820 1.6820 1.1948 1.1948 0.7217 0.7217
0.7003 0.7003 0.6132 0.6132 0.5243 0.1065 0.3553 0.2863 0.2863 0.3128
0.2813 0.2571 0.2460 0.2115 0.2063 0.1771 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.17402110
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404541.92443725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12078533
PAW double counting = 61596.01978503 -59973.57240041
entropy T*S EENTRO = -0.02070351
eigenvalues EBANDS = -2344.03493245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.19663015 eV
energy without entropy = -412.17592664 energy(sigma->0) = -412.18972898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14714
total energy-change (2. order) :-0.1129438E+00 (-0.2434541E-01)
number of electron 674.0000010 magnetization 10.9106852
augmentation part 200.0688177 magnetization 7.0701471
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.052117 electrons x Angstroem
Tr[quadrupol] -14445.411761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -1.371040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55608E+00 rms(broyden)= 0.55606E+00
rms(prec ) = 0.56191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
14.1992 2.3691 2.3691 2.0171 1.7116 1.7116 1.2461 1.2461 0.7363 0.7363
0.7248 0.7248 0.5759 0.5759 0.4788 0.4788 0.1065 0.3535 0.2865 0.2865
0.3021 0.2698 0.2495 0.2495 0.2115 0.2063 0.1770 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28117258
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404507.36387092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63086116
PAW double counting = 61555.65608140 -59933.48112696
entropy T*S EENTRO = -0.02441064
eigenvalues EBANDS = -2380.04953255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30957392 eV
energy without entropy = -412.28516328 energy(sigma->0) = -412.30143704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14210
total energy-change (2. order) :-0.1109179E+01 (-0.2075669E-01)
number of electron 674.0000010 magnetization 5.5021402
augmentation part 200.0786831 magnetization 3.9731107
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.006392 electrons x Angstroem
Tr[quadrupol] -14444.684327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.149076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44144E+00 rms(broyden)= 0.44143E+00
rms(prec ) = 0.44712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
16.8314 2.3114 2.3114 2.0216 1.7020 1.7020 1.2785 1.2785 0.7441 0.7441
0.7214 0.7214 0.5846 0.5846 0.5285 0.5285 0.1065 0.3589 0.2865 0.2865
0.2992 0.2765 0.2063 0.2115 0.2481 0.2481 0.2405 0.1771 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50321537
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404476.21675102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29569898
PAW double counting = 61532.41002477 -59910.53186673
entropy T*S EENTRO = 0.01361878
eigenvalues EBANDS = -2411.93394515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41875300 eV
energy without entropy = -413.43237177 energy(sigma->0) = -413.42329259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12364
total energy-change (2. order) :-0.7666052E+00 (-0.8880283E-02)
number of electron 674.0000010 magnetization 4.3625225
augmentation part 200.1092863 magnetization 3.4809683
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.022223 electrons x Angstroem
Tr[quadrupol] -14444.149830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.518318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21893E+00 rms(broyden)= 0.21893E+00
rms(prec ) = 0.22582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
17.0179 2.3121 2.3121 2.0180 1.6990 1.6990 1.2816 1.2816 0.7458 0.7458
0.7187 0.7187 0.5844 0.5844 0.5147 0.5147 0.3560 0.1065 0.2866 0.2866
0.2998 0.2672 0.2441 0.2441 0.2115 0.2063 0.2035 0.2035 0.1770 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17059598
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404453.67781555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40284095
PAW double counting = 61511.31399472 -59889.52892193
entropy T*S EENTRO = 0.00954909
eigenvalues EBANDS = -2434.91685346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18535819 eV
energy without entropy = -414.19490728 energy(sigma->0) = -414.18854122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10372
total energy-change (2. order) :-0.3401171E-01 (-0.9645944E-03)
number of electron 674.0000010 magnetization 4.3535004
augmentation part 200.1144144 magnetization 3.6853943
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.028234 electrons x Angstroem
Tr[quadrupol] -14443.984003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.658515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18279E+00 rms(broyden)= 0.18279E+00
rms(prec ) = 0.18727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
17.1118 2.3845 2.3845 1.9642 1.7115 1.7115 1.2717 1.2717 0.7316 0.7316
0.7248 0.7248 0.5806 0.5806 0.5817 0.5817 0.5084 0.4490 0.1065 0.3465
0.2864 0.2864 0.3030 0.2669 0.2494 0.2494 0.2115 0.2063 0.1771 0.1742
0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31078425
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404447.32847849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33860188
PAW double counting = 61512.25681315 -59890.50498730
entropy T*S EENTRO = 0.00470077
eigenvalues EBANDS = -2441.33805618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21936990 eV
energy without entropy = -414.22407067 energy(sigma->0) = -414.22093682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10412
total energy-change (2. order) :-0.8543480E-01 (-0.6609109E-03)
number of electron 674.0000010 magnetization 3.1967826
augmentation part 200.1257568 magnetization 2.5740210
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.031397 electrons x Angstroem
Tr[quadrupol] -14443.808197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 0.732285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16682E+00 rms(broyden)= 0.16682E+00
rms(prec ) = 0.17188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
19.5796 2.1410 2.1410 2.0381 2.0381 1.5413 1.5413 1.5408 1.0104 1.0104
0.6680 0.6680 0.6820 0.6820 0.5981 0.5981 0.5761 0.5761 0.1065 0.3625
0.2864 0.2864 0.3097 0.2970 0.2541 0.2541 0.2460 0.2115 0.2063 0.1770
0.1743 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38454901
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404441.23455419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22910850
PAW double counting = 61531.37739752 -59909.77050086
entropy T*S EENTRO = 0.00443654
eigenvalues EBANDS = -2447.33649324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30480470 eV
energy without entropy = -414.30924124 energy(sigma->0) = -414.30628355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12643
total energy-change (2. order) :-0.5187093E+00 (-0.3099304E-02)
number of electron 674.0000010 magnetization 1.3310992
augmentation part 200.1732868 magnetization 1.0160965
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.062465 electrons x Angstroem
Tr[quadrupol] -14442.993167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 1.084165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11129E+00 rms(broyden)= 0.11129E+00
rms(prec ) = 0.11587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
21.3932 2.3181 2.3181 1.9668 1.9668 1.6240 1.6240 1.4351 1.0684 1.0684
0.6963 0.6963 0.6471 0.6471 0.6292 0.6292 0.6353 0.5467 0.1065 0.4031
0.3505 0.2864 0.2864 0.3093 0.2875 0.2555 0.2475 0.2482 0.2115 0.2063
0.1771 0.1743 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73634359
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404412.46146295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.54316851
PAW double counting = 61582.25262183 -59961.22704067
entropy T*S EENTRO = 0.00054579
eigenvalues EBANDS = -2475.70894214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82351403 eV
energy without entropy = -414.82405983 energy(sigma->0) = -414.82369596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12052
total energy-change (2. order) :-0.2582012E+00 (-0.2261355E-02)
number of electron 674.0000010 magnetization 0.6319305
augmentation part 200.2000803 magnetization 0.6913995
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.103807 electrons x Angstroem
Tr[quadrupol] -14442.549085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction 4.898934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87142E-01 rms(broyden)= 0.87138E-01
rms(prec ) = 0.92199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
21.8951 2.3420 2.3420 1.9678 1.9678 1.6206 1.6206 1.5600 1.1435 1.1435
0.7836 0.7836 0.6676 0.6676 0.6453 0.5804 0.5804 0.5603 0.5603 0.1065
0.3737 0.2864 0.2864 0.3301 0.3013 0.2872 0.2063 0.2115 0.2532 0.2502
0.2452 0.1771 0.1743 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.55091123
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404390.71539424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16340383
PAW double counting = 61577.16868803 -59956.27738859
entropy T*S EENTRO = -0.00081162
eigenvalues EBANDS = -2501.01237590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08171524 eV
energy without entropy = -415.08090362 energy(sigma->0) = -415.08144470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.2681812E+00 (-0.1549420E-02)
number of electron 674.0000010 magnetization 0.4633414
augmentation part 200.2003045 magnetization 0.6475331
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.117125 electrons x Angstroem
Tr[quadrupol] -14442.232901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000401 eV
added-field ion interaction 6.925262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80934E-01 rms(broyden)= 0.80933E-01
rms(prec ) = 0.85190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3892
22.3155 2.4863 2.4863 1.9617 1.9617 1.7452 1.5685 1.5685 1.1454 1.1454
0.8701 0.8701 0.7092 0.6555 0.6555 0.5974 0.5974 0.5961 0.5961 0.4520
0.1065 0.3647 0.2864 0.2864 0.3136 0.3136 0.2805 0.2063 0.2115 0.2545
0.2475 0.2464 0.1771 0.1743 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.57715320
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404377.68248180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86169182
PAW double counting = 61565.03622388 -59943.96522495
entropy T*S EENTRO = -0.00021130
eigenvalues EBANDS = -2516.21829931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34989645 eV
energy without entropy = -415.34968514 energy(sigma->0) = -415.34982601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11832
total energy-change (2. order) :-0.1734229E+00 (-0.1998958E-02)
number of electron 674.0000010 magnetization 0.3651443
augmentation part 200.1919748 magnetization 0.5632644
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.116267 electrons x Angstroem
Tr[quadrupol] -14441.743860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction 7.221420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66862E-01 rms(broyden)= 0.66860E-01
rms(prec ) = 0.69212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3903
22.8195 2.5550 2.5550 1.9710 1.9710 1.9976 1.4717 1.4717 1.2072 1.0570
1.0570 0.8096 0.8096 0.6577 0.6577 0.6068 0.6068 0.6358 0.6358 0.5468
0.1065 0.3759 0.3434 0.2864 0.2864 0.3074 0.2871 0.2063 0.2115 0.2696
0.2542 0.2458 0.2480 0.1771 0.1743 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.87331749
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404363.75411993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67417652
PAW double counting = 61561.70077339 -59940.39633900
entropy T*S EENTRO = -0.00081076
eigenvalues EBANDS = -2530.66156907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52331934 eV
energy without entropy = -415.52250858 energy(sigma->0) = -415.52304909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11221
total energy-change (2. order) :-0.5234478E-01 (-0.9776528E-03)
number of electron 674.0000010 magnetization 0.3351092
augmentation part 200.1843470 magnetization 0.5181833
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.116483 electrons x Angstroem
Tr[quadrupol] -14441.378862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction 7.234830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58367E-01 rms(broyden)= 0.58366E-01
rms(prec ) = 0.60318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
23.0576 2.4489 2.4489 2.3981 1.9778 1.9778 1.4643 1.4643 1.5044 1.0761
1.0761 0.7162 0.7162 0.6698 0.6698 0.7103 0.7103 0.5990 0.5990 0.5489
0.5029 0.1065 0.3701 0.2864 0.2864 0.3341 0.3079 0.2860 0.2063 0.2115
0.2559 0.2559 0.2452 0.2474 0.1771 0.1743 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.88672542
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404353.28057798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61280334
PAW double counting = 61559.53562336 -59938.08875317
entropy T*S EENTRO = -0.00090179
eigenvalues EBANDS = -2541.28183531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57566412 eV
energy without entropy = -415.57476233 energy(sigma->0) = -415.57536353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10988
total energy-change (2. order) :-0.4951087E-01 (-0.5181577E-03)
number of electron 674.0000010 magnetization 0.4473910
augmentation part 200.1822888 magnetization 0.6001746
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.113688 electrons x Angstroem
Tr[quadrupol] -14441.124648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction 6.722073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54386E-01 rms(broyden)= 0.54386E-01
rms(prec ) = 0.57516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
23.1767 3.0113 2.3278 2.3278 1.9780 1.9780 1.6832 1.5116 1.5116 1.0980
1.0980 0.7904 0.7904 0.8038 0.6509 0.6509 0.5912 0.5912 0.6323 0.6323
0.5655 0.1065 0.3752 0.3512 0.2864 0.2864 0.3098 0.2891 0.2862 0.2063
0.2115 0.2540 0.2488 0.2449 0.2391 0.1771 0.1743 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.37398692
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404346.06886258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55310950
PAW double counting = 61556.88142016 -59935.37499143
entropy T*S EENTRO = -0.00078796
eigenvalues EBANDS = -2548.03030162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62517499 eV
energy without entropy = -415.62438703 energy(sigma->0) = -415.62491233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11523
total energy-change (2. order) :-0.3598113E-01 (-0.5985099E-03)
number of electron 674.0000010 magnetization 0.4714825
augmentation part 200.1849469 magnetization 0.5682091
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.108971 electrons x Angstroem
Tr[quadrupol] -14440.852948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction 6.443117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57044E-01 rms(broyden)= 0.57043E-01
rms(prec ) = 0.62027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
23.2527 3.5276 2.2662 2.2662 1.9772 1.9772 1.7825 1.5433 1.5433 1.1308
1.1308 0.8174 0.8174 0.8369 0.6502 0.6502 0.6488 0.6488 0.5943 0.5943
0.5619 0.1065 0.3987 0.3647 0.2864 0.2864 0.3226 0.3026 0.2887 0.2063
0.2115 0.2557 0.2557 0.2457 0.2457 0.1771 0.1743 0.1691 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.09506192
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404337.91978924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50039338
PAW double counting = 61557.34592338 -59935.81884285
entropy T*S EENTRO = -0.00093211
eigenvalues EBANDS = -2555.90422260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66115612 eV
energy without entropy = -415.66022401 energy(sigma->0) = -415.66084542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) :-0.2642177E-01 (-0.5802296E-03)
number of electron 674.0000010 magnetization 0.2679763
augmentation part 200.1883842 magnetization 0.3256463
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.099403 electrons x Angstroem
Tr[quadrupol] -14440.527742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction 5.580825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37856E-01 rms(broyden)= 0.37855E-01
rms(prec ) = 0.40129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
23.3252 4.3860 2.2861 2.2861 1.9774 1.9774 1.9204 1.5501 1.5501 1.1618
1.1618 0.8397 0.8397 0.7994 0.7994 0.6623 0.6623 0.6934 0.5961 0.5961
0.5890 0.5890 0.1065 0.3767 0.3612 0.2864 0.2864 0.3102 0.3078 0.2839
0.2063 0.2115 0.2531 0.2531 0.2445 0.2470 0.1771 0.1743 0.1691 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.23282839
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404328.71694794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45161032
PAW double counting = 61558.19323817 -59936.65064354
entropy T*S EENTRO = -0.00102451
eigenvalues EBANDS = -2564.23789077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68757789 eV
energy without entropy = -415.68655338 energy(sigma->0) = -415.68723639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12155
total energy-change (2. order) :-0.1006193E+00 (-0.6635209E-03)
number of electron 674.0000010 magnetization -0.2153914
augmentation part 200.1890648 magnetization -0.1663300
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.082044 electrons x Angstroem
Tr[quadrupol] -14440.165181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction 4.116683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30644E-01 rms(broyden)= 0.30643E-01
rms(prec ) = 0.33816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
23.5595 6.0258 2.3895 2.3895 1.9794 1.9794 2.0248 1.5225 1.5225 1.3611
1.0802 1.0802 1.0155 0.7913 0.7913 0.6621 0.6621 0.5938 0.5938 0.6434
0.6434 0.5703 0.1065 0.4052 0.3688 0.2864 0.2864 0.3369 0.3070 0.3023
0.2812 0.2063 0.2115 0.2541 0.2514 0.2448 0.2459 0.1771 0.1743 0.1691
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.76877881
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404318.78264157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33663946
PAW double counting = 61556.95287353 -59935.37224499
entropy T*S EENTRO = -0.00075656
eigenvalues EBANDS = -2572.73209784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78819715 eV
energy without entropy = -415.78744059 energy(sigma->0) = -415.78794497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12221
total energy-change (2. order) :-0.1265595E+00 (-0.8080402E-03)
number of electron 674.0000010 magnetization -0.3614032
augmentation part 200.1865096 magnetization -0.2723742
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.064212 electrons x Angstroem
Tr[quadrupol] -14439.842807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction 3.030341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33598E-01 rms(broyden)= 0.33597E-01
rms(prec ) = 0.36202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
23.7716 7.8500 2.3268 2.3268 1.9786 1.9786 1.9711 1.8529 1.5155 1.5155
1.0839 1.0839 1.0524 0.7992 0.7992 0.6585 0.6585 0.5957 0.5957 0.6648
0.6152 0.6152 0.5574 0.1065 0.3875 0.3690 0.2864 0.2864 0.3275 0.3001
0.3001 0.2786 0.2063 0.2115 0.2546 0.2508 0.2463 0.2442 0.1771 0.1743
0.1691 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.68251311
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404310.02190780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20197777
PAW double counting = 61553.78527115 -59932.14984514
entropy T*S EENTRO = -0.00046315
eigenvalues EBANDS = -2580.45355464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91475669 eV
energy without entropy = -415.91429354 energy(sigma->0) = -415.91460230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.9682976E-01 (-0.1325771E-03)
number of electron 674.0000010 magnetization -0.3743216
augmentation part 200.1855033 magnetization -0.2668474
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.056184 electrons x Angstroem
Tr[quadrupol] -14439.756397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction 2.483818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31063E-01 rms(broyden)= 0.31063E-01
rms(prec ) = 0.32466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
23.9034 8.8802 2.3961 2.3961 1.9767 1.9767 2.0809 1.7707 1.5244 1.5244
1.0949 1.0949 1.1412 0.8171 0.8171 0.6587 0.6587 0.5963 0.5963 0.6817
0.6428 0.6428 0.5600 0.4607 0.1065 0.3710 0.3710 0.2864 0.2864 0.3196
0.3041 0.2937 0.2771 0.2063 0.2115 0.2538 0.2516 0.2461 0.2440 0.1771
0.1743 0.1691 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.13601774
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404307.94694147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10260360
PAW double counting = 61557.17458688 -59935.56001193
entropy T*S EENTRO = -0.00051212
eigenvalues EBANDS = -2581.95858115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01158644 eV
energy without entropy = -416.01107432 energy(sigma->0) = -416.01141574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) :-0.4727095E-01 (-0.4902662E-04)
number of electron 674.0000010 magnetization -0.3279055
augmentation part 200.1871334 magnetization -0.2188013
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.050280 electrons x Angstroem
Tr[quadrupol] -14439.723800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 2.072830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22977E-01 rms(broyden)= 0.22977E-01
rms(prec ) = 0.23955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5003
24.0478 10.0673 2.5806 2.5806 1.9766 1.9766 2.1745 1.5411 1.5411 1.4230
1.4230 1.1055 1.1055 0.8171 0.8171 0.7588 0.7588 0.6626 0.6626 0.5949
0.5949 0.6194 0.6194 0.5555 0.1065 0.3803 0.3719 0.2864 0.2864 0.3271
0.3040 0.3040 0.2802 0.2063 0.2115 0.2594 0.2554 0.2509 0.2463 0.2436
0.1771 0.1743 0.1691 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.72504862
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404307.26746046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05068613
PAW double counting = 61561.57669400 -59940.01221849
entropy T*S EENTRO = -0.00068158
eigenvalues EBANDS = -2582.17217763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05885740 eV
energy without entropy = -416.05817582 energy(sigma->0) = -416.05863020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.2756085E-01 (-0.4569695E-04)
number of electron 674.0000010 magnetization -0.2482406
augmentation part 200.1903598 magnetization -0.1513715
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.042586 electrons x Angstroem
Tr[quadrupol] -14439.715440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 1.628554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15626E-01 rms(broyden)= 0.15626E-01
rms(prec ) = 0.16438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
23.6071 9.7749 1.7279 1.7279 2.2821 2.0310 2.0310 1.6584 1.6584 1.0458
1.0458 0.7613 0.7613 0.6571 0.6571 0.6799 0.6799 0.5844 0.5844 0.5407
0.3887 0.3683 0.3517 0.3160 0.3160 0.2884 0.2884 0.1689 0.1681 0.1764
0.1741 0.2954 0.1989 0.2086 0.2671 0.2601 0.2418 0.2418 0.2492 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.28079393
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404307.35649781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01730637
PAW double counting = 61566.32592530 -59944.83419958
entropy T*S EENTRO = -0.00102628
eigenvalues EBANDS = -2581.55997217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08641824 eV
energy without entropy = -416.08539196 energy(sigma->0) = -416.08607615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.2543961E-02 (-0.1330948E-04)
number of electron 674.0000010 magnetization -0.1679438
augmentation part 200.1885565 magnetization -0.0937570
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.037712 electrons x Angstroem
Tr[quadrupol] -14439.752304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.442162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12040E-01 rms(broyden)= 0.12040E-01
rms(prec ) = 0.13216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
23.3364 10.9610 1.7238 1.7238 2.4996 1.7169 1.7169 1.8624 1.8624 1.3798
1.1022 0.7500 0.7500 0.8351 0.8351 0.6787 0.6787 0.6393 0.6393 0.5542
0.4109 0.3648 0.3648 0.3526 0.3225 0.3225 0.1682 0.1691 0.1765 0.1742
0.1931 0.2082 0.3031 0.2866 0.2866 0.2364 0.2386 0.2535 0.2487 0.2487
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.09441308
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404308.86832024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02745494
PAW double counting = 61564.96262017 -59943.45390832
entropy T*S EENTRO = -0.00109870
eigenvalues EBANDS = -2579.88628722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08387428 eV
energy without entropy = -416.08277558 energy(sigma->0) = -416.08350805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10679
total energy-change (2. order) :-0.8307700E-02 (-0.1441846E-04)
number of electron 674.0000010 magnetization -0.0912437
augmentation part 200.1871622 magnetization -0.0459209
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.030533 electrons x Angstroem
Tr[quadrupol] -14439.784261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.076527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94032E-02 rms(broyden)= 0.94029E-02
rms(prec ) = 0.95847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
23.0574 11.5739 2.5462 1.7841 1.7841 1.9663 1.9663 1.7375 1.7375 1.7067
1.0824 1.0824 0.7463 0.7463 0.6742 0.6742 0.6496 0.6496 0.5836 0.5836
0.5597 0.3767 0.3767 0.3326 0.3326 0.3440 0.3377 0.1825 0.1686 0.1683
0.1733 0.1744 0.3041 0.2896 0.2896 0.2076 0.2173 0.2546 0.2516 0.2516
0.2432 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72879213
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404310.42047547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02867537
PAW double counting = 61564.77458819 -59943.27316583
entropy T*S EENTRO = -0.00121072
eigenvalues EBANDS = -2577.97063766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09218198 eV
energy without entropy = -416.09097126 energy(sigma->0) = -416.09177841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9895
total energy-change (2. order) :-0.1476238E-02 (-0.7779478E-05)
number of electron 674.0000010 magnetization -0.0355412
augmentation part 200.1872434 magnetization -0.0094061
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.026547 electrons x Angstroem
Tr[quadrupol] -14439.804561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.936006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57586E-02 rms(broyden)= 0.57583E-02
rms(prec ) = 0.59108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
22.8932 11.9102 1.8291 1.8291 2.3660 2.1374 2.1374 1.6761 1.6761 1.7991
1.2257 1.2257 0.7447 0.7447 0.7074 0.7074 0.6503 0.6503 0.6086 0.6086
0.5694 0.4609 0.3744 0.3744 0.1828 0.1685 0.1683 0.1732 0.1744 0.3598
0.2076 0.2186 0.3219 0.3219 0.3025 0.2936 0.2936 0.2939 0.2408 0.2432
0.2520 0.2520 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58827828
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404311.33222003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03190043
PAW double counting = 61564.32936505 -59942.83279141
entropy T*S EENTRO = -0.00127239
eigenvalues EBANDS = -2576.91817016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09365822 eV
energy without entropy = -416.09238583 energy(sigma->0) = -416.09323409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8284
total energy-change (2. order) :-0.3703773E-03 (-0.4464108E-05)
number of electron 674.0000010 magnetization -0.0230310
augmentation part 200.1876196 magnetization -0.0090825
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.022682 electrons x Angstroem
Tr[quadrupol] -14439.817954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.732040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32094E-02 rms(broyden)= 0.32091E-02
rms(prec ) = 0.38927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
22.8911 12.1329 2.5811 2.5811 1.8306 1.8306 1.9447 1.9447 1.5464 1.5464
1.4149 1.1224 0.7321 0.7321 0.6870 0.6870 0.7163 0.7163 0.7251 0.5965
0.5965 0.5524 0.3899 0.3734 0.3511 0.3511 0.3328 0.3328 0.1830 0.1684
0.1692 0.1746 0.1759 0.2076 0.2195 0.3032 0.2906 0.2906 0.2768 0.2401
0.2429 0.2542 0.2511 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38431750
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404312.04088141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03443167
PAW double counting = 61563.79507088 -59942.30321960
entropy T*S EENTRO = -0.00129875
eigenvalues EBANDS = -2576.00370090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09402860 eV
energy without entropy = -416.09272985 energy(sigma->0) = -416.09359568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7524
total energy-change (2. order) :-0.1041704E-02 (-0.2557375E-05)
number of electron 674.0000010 magnetization -0.0106275
augmentation part 200.1878346 magnetization -0.0006026
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.019756 electrons x Angstroem
Tr[quadrupol] -14439.829949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.578680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25245E-02 rms(broyden)= 0.25242E-02
rms(prec ) = 0.30702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
16.5782 12.1628 1.5792 1.5792 2.4459 2.3690 2.1400 1.6721 1.6721 1.0544
1.0544 0.8441 0.8441 0.7311 0.7311 0.6654 0.6654 0.5855 0.5448 0.5072
0.3901 0.3901 0.3851 0.3671 0.1575 0.1770 0.1741 0.1680 0.1690 0.3331
0.2135 0.3147 0.2947 0.2883 0.2728 0.2405 0.2426 0.2510 0.2476 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23096073
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404312.63992901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03548593
PAW double counting = 61563.30920047 -59941.82204777
entropy T*S EENTRO = -0.00130953
eigenvalues EBANDS = -2575.24868313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09507030 eV
energy without entropy = -416.09376077 energy(sigma->0) = -416.09463379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6633
total energy-change (2. order) :-0.3657017E-03 (-0.1220467E-05)
number of electron 674.0000010 magnetization -0.0124865
augmentation part 200.1871640 magnetization -0.0064897
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.018359 electrons x Angstroem
Tr[quadrupol] -14439.839256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.482970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15349E-02 rms(broyden)= 0.15345E-02
rms(prec ) = 0.16705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
16.5713 12.3046 2.8975 2.3462 2.3462 1.5915 1.5915 1.6188 1.6188 1.1981
1.1981 0.7270 0.7270 0.8208 0.8208 0.6852 0.6513 0.6513 0.5507 0.5507
0.1238 0.4008 0.4008 0.3833 0.3833 0.1689 0.1683 0.1770 0.1742 0.3353
0.3280 0.2135 0.3027 0.2972 0.2803 0.2736 0.2704 0.2397 0.2429 0.2510
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13525278
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404313.16619315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03850907
PAW double counting = 61562.93323544 -59941.44219626
entropy T*S EENTRO = -0.00129011
eigenvalues EBANDS = -2574.63400578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09543600 eV
energy without entropy = -416.09414589 energy(sigma->0) = -416.09500596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6866
total energy-change (2. order) :-0.5438011E-03 (-0.1051049E-05)
number of electron 674.0000010 magnetization 0.0012235
augmentation part 200.1871005 magnetization 0.0065456
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.016458 electrons x Angstroem
Tr[quadrupol] -14439.845897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.383856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15163E-02 rms(broyden)= 0.15159E-02
rms(prec ) = 0.18463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
16.7384 12.3197 2.9825 2.4895 2.3393 1.5671 1.5671 1.6382 1.6382 1.3663
1.3663 0.7212 0.7212 0.7880 0.7880 0.7478 0.6879 0.6112 0.6112 0.5221
0.5221 0.1235 0.3966 0.3966 0.3923 0.3606 0.1689 0.1683 0.1770 0.1740
0.3279 0.3279 0.2142 0.2208 0.2946 0.2946 0.2773 0.2736 0.2593 0.2422
0.2507 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03614099
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404313.62546637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03955011
PAW double counting = 61562.43901365 -59940.94754035
entropy T*S EENTRO = -0.00129324
eigenvalues EBANDS = -2574.07763661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09597980 eV
energy without entropy = -416.09468656 energy(sigma->0) = -416.09554872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6467
total energy-change (2. order) :-0.3271301E-03 (-0.5299272E-06)
number of electron 674.0000010 magnetization -0.0058374
augmentation part 200.1867930 magnetization -0.0039492
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.015601 electrons x Angstroem
Tr[quadrupol] -14439.847254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.270780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82681E-03 rms(broyden)= 0.82608E-03
rms(prec ) = 0.96601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
16.4627 12.3173 3.5405 1.5785 1.5785 2.5354 2.3729 1.6678 1.3624 1.3624
1.3952 1.3952 0.7272 0.7272 0.7964 0.7964 0.7927 0.6222 0.6222 0.5698
0.5605 0.1224 0.3969 0.3969 0.3984 0.3692 0.1911 0.1683 0.1692 0.1732
0.1763 0.3432 0.2121 0.3286 0.3156 0.2971 0.2864 0.2770 0.2731 0.2423
0.2530 0.2505 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92306527
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404313.95860269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04074269
PAW double counting = 61562.41591824 -59940.92469532
entropy T*S EENTRO = -0.00129178
eigenvalues EBANDS = -2573.63269537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09630693 eV
energy without entropy = -416.09501516 energy(sigma->0) = -416.09587634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6222
total energy-change (2. order) :-0.5298007E-03 (-0.6613846E-06)
number of electron 674.0000010 magnetization -0.0100397
augmentation part 200.1868422 magnetization -0.0072165
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.012980 electrons x Angstroem
Tr[quadrupol] -14439.876012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.690016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17172E-02 rms(broyden)= 0.17168E-02
rms(prec ) = 0.24169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
17.2464 12.2604 3.7243 2.4643 2.4643 1.5532 1.5532 1.9529 1.5270 1.5270
1.2818 1.2818 0.7218 0.7218 0.8342 0.7626 0.7626 0.6436 0.6145 0.6145
0.5591 0.0804 0.4545 0.4545 0.4078 0.3922 0.1683 0.1692 0.1732 0.1764
0.1910 0.3553 0.2128 0.3295 0.3295 0.3167 0.2968 0.2870 0.2775 0.2724
0.2421 0.2532 0.2504 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34230381
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.35450006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04172720
PAW double counting = 61562.27121899 -59940.78150090
entropy T*S EENTRO = -0.00128978
eigenvalues EBANDS = -2573.65604799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09683673 eV
energy without entropy = -416.09554695 energy(sigma->0) = -416.09640681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4709
total energy-change (2. order) :-0.2873739E-03 (-0.2460422E-06)
number of electron 674.0000010 magnetization -0.0008758
augmentation part 200.1868743 magnetization 0.0025119
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.011623 electrons x Angstroem
Tr[quadrupol] -14439.886032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.791248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16609E-02 rms(broyden)= 0.16606E-02
rms(prec ) = 0.23443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
11.1937 11.1937 3.2797 1.8443 1.8443 2.3965 2.1031 1.7908 1.7908 1.3141
0.9471 0.8589 0.8589 0.6938 0.6938 0.7822 0.6272 0.6272 0.5780 0.5780
0.0995 0.4638 0.4213 0.3857 0.1683 0.1698 0.1727 0.1759 0.1966 0.3591
0.3376 0.3217 0.3142 0.2994 0.2802 0.2728 0.2422 0.2462 0.2509 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44353681
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.47465841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04191627
PAW double counting = 61562.25850303 -59940.76961202
entropy T*S EENTRO = -0.00128793
eigenvalues EBANDS = -2573.63677386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09712411 eV
energy without entropy = -416.09583618 energy(sigma->0) = -416.09669480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3921
total energy-change (2. order) : 0.7496314E-04 (-0.8142594E-07)
number of electron 674.0000010 magnetization -0.0024955
augmentation part 200.1867536 magnetization -0.0012296
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.011072 electrons x Angstroem
Tr[quadrupol] -14439.894250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.819856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12104E-02 rms(broyden)= 0.12099E-02
rms(prec ) = 0.16808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
11.1148 11.1148 3.4286 1.8676 1.8676 2.2905 2.0681 1.9117 1.9117 1.3989
0.9172 0.9172 0.9109 0.9109 0.6720 0.6720 0.6527 0.6527 0.5914 0.5701
0.5167 0.4501 0.1110 0.3774 0.3774 0.1681 0.1697 0.1734 0.1760 0.1971
0.3395 0.3260 0.3145 0.3034 0.3034 0.2420 0.2462 0.2502 0.2502 0.2811
0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47214499
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.62544808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04263486
PAW double counting = 61562.19499839 -59940.70602865
entropy T*S EENTRO = -0.00129147
eigenvalues EBANDS = -2573.51531118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09704914 eV
energy without entropy = -416.09575768 energy(sigma->0) = -416.09661866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5651
total energy-change (2. order) :-0.2578253E-03 (-0.2403592E-06)
number of electron 674.0000010 magnetization -0.0024277
augmentation part 200.1869428 magnetization -0.0008847
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.011760 electrons x Angstroem
Tr[quadrupol] -14439.896105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.870769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12818E-02 rms(broyden)= 0.12812E-02
rms(prec ) = 0.18066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
11.1111 11.1111 3.7784 1.8553 1.8553 2.4494 2.0550 2.0550 1.5710 1.5710
1.1400 0.9600 0.7119 0.7119 0.8490 0.8490 0.6241 0.6241 0.6219 0.6219
0.0675 0.5107 0.4168 0.3429 0.3429 0.3725 0.3711 0.1923 0.1761 0.1737
0.1687 0.1682 0.3403 0.3188 0.3115 0.2418 0.2461 0.2475 0.2506 0.2971
0.2783 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.52305725
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.67717106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04240321
PAW double counting = 61562.21443165 -59940.72618983
entropy T*S EENTRO = -0.00128480
eigenvalues EBANDS = -2573.51380540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09730697 eV
energy without entropy = -416.09602217 energy(sigma->0) = -416.09687870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4332
total energy-change (2. order) :-0.1790064E-03 (-0.1179360E-06)
number of electron 674.0000010 magnetization -0.0030392
augmentation part 200.1868916 magnetization -0.0015036
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.011975 electrons x Angstroem
Tr[quadrupol] -14439.894907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.850942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16942E-02 rms(broyden)= 0.16938E-02
rms(prec ) = 0.24578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
11.1444 11.1444 3.7805 2.5116 1.9091 1.9091 2.1088 2.1088 1.5228 1.5228
1.1261 0.9565 0.8773 0.8773 0.7268 0.7268 0.6663 0.6663 0.5873 0.5873
0.4186 0.4186 0.4996 0.0621 0.4175 0.3883 0.3575 0.3403 0.1873 0.1682
0.1695 0.1753 0.1735 0.2035 0.3186 0.3115 0.2971 0.2797 0.2730 0.2577
0.2460 0.2428 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50323061
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.77114301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04265036
PAW double counting = 61562.27756006 -59940.78968895
entropy T*S EENTRO = -0.00128515
eigenvalues EBANDS = -2573.40006190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09748598 eV
energy without entropy = -416.09620083 energy(sigma->0) = -416.09705759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.1077689E-03 (-0.3347115E-07)
number of electron 674.0000010 magnetization -0.0052048
augmentation part 200.1868343 magnetization -0.0035637
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.012022 electrons x Angstroem
Tr[quadrupol] -14439.891529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.818427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12688E-02 rms(broyden)= 0.12683E-02
rms(prec ) = 0.18369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
12.1106 12.1106 3.7550 2.6655 1.7757 1.7757 2.2609 2.0485 1.4394 1.4394
1.1309 1.1309 0.9729 0.9161 0.7234 0.7234 0.7174 0.7174 0.5873 0.5873
0.5868 0.5487 0.0735 0.4533 0.4138 0.4138 0.3794 0.1939 0.1849 0.1758
0.1738 0.1685 0.1682 0.3526 0.3414 0.3192 0.3125 0.2971 0.2795 0.2729
0.2559 0.2422 0.2503 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47071488
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.79146545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04271298
PAW double counting = 61562.33351690 -59940.84548597
entropy T*S EENTRO = -0.00128572
eigenvalues EBANDS = -2573.34755338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09759375 eV
energy without entropy = -416.09630803 energy(sigma->0) = -416.09716517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3898
total energy-change (2. order) :-0.1150515E-03 (-0.8265609E-07)
number of electron 674.0000010 magnetization -0.0055495
augmentation part 200.1867522 magnetization -0.0034971
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.011920 electrons x Angstroem
Tr[quadrupol] -14439.886634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.775909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46052E-03 rms(broyden)= 0.45918E-03
rms(prec ) = 0.51492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
12.1883 4.7131 4.7131 2.4524 2.3207 2.1146 1.5160 1.5160 1.0423 1.0423
0.9691 0.9691 0.9603 0.7895 0.5223 0.5223 0.6501 0.6501 0.6517 0.5613
0.5613 0.0524 0.4074 0.3898 0.3632 0.1750 0.1750 0.1679 0.1687 0.2033
0.3321 0.3142 0.2408 0.2461 0.2499 0.2960 0.2744 0.2744 0.2869 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42819776
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.80333669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04269943
PAW double counting = 61562.35369650 -59940.86545089
entropy T*S EENTRO = -0.00128773
eigenvalues EBANDS = -2573.29347918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09770880 eV
energy without entropy = -416.09642107 energy(sigma->0) = -416.09727955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2898
total energy-change (2. order) :-0.8581542E-04 (-0.2335683E-07)
number of electron 674.0000010 magnetization -0.0047220
augmentation part 200.1867413 magnetization -0.0029248
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.012087 electrons x Angstroem
Tr[quadrupol] -14439.883132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.750726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34690E-03 rms(broyden)= 0.34522E-03
rms(prec ) = 0.38501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
12.2132 4.8673 4.8673 2.6498 2.3951 2.1074 1.5793 1.5793 1.0394 1.0394
1.0211 1.0211 0.9642 0.7719 0.7719 0.5195 0.5195 0.6853 0.5891 0.5891
0.0505 0.5406 0.5260 0.4086 0.3818 0.3635 0.1777 0.1752 0.1680 0.1689
0.2021 0.3305 0.3133 0.2989 0.2407 0.2466 0.2495 0.2597 0.2736 0.2848
0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40301456
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.82718429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04267955
PAW double counting = 61562.28840932 -59940.79985830
entropy T*S EENTRO = -0.00128950
eigenvalues EBANDS = -2573.24481798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09779461 eV
energy without entropy = -416.09650511 energy(sigma->0) = -416.09736478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3305
total energy-change (2. order) :-0.8591404E-04 (-0.5893502E-07)
number of electron 674.0000010 magnetization -0.0030809
augmentation part 200.1867396 magnetization -0.0015823
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.012463 electrons x Angstroem
Tr[quadrupol] -14439.877747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.699740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53818E-03 rms(broyden)= 0.53710E-03
rms(prec ) = 0.73404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
12.2395 4.8431 4.8431 3.0198 2.3765 2.0841 1.6718 1.6718 1.0613 1.0613
1.2070 1.0142 1.0142 0.8803 0.5681 0.5681 0.6855 0.6643 0.6643 0.5951
0.5951 0.0525 0.5130 0.4075 0.3843 0.3637 0.1681 0.1688 0.1752 0.1757
0.2018 0.3304 0.3130 0.2362 0.3009 0.2466 0.2495 0.2637 0.2637 0.2731
0.2829 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35202773
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.84622155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04269394
PAW double counting = 61562.27937887 -59940.79080362
entropy T*S EENTRO = -0.00128800
eigenvalues EBANDS = -2573.17491991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09788053 eV
energy without entropy = -416.09659253 energy(sigma->0) = -416.09745119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3379
total energy-change (2. order) :-0.6097713E-04 (-0.4628191E-07)
number of electron 674.0000010 magnetization -0.0033836
augmentation part 200.1867145 magnetization -0.0023790
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.012627 electrons x Angstroem
Tr[quadrupol] -14439.873097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.671237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20125E-03 rms(broyden)= 0.19834E-03
rms(prec ) = 0.22260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
12.4297 5.0845 5.0845 3.5222 2.4009 2.1101 1.7777 1.7777 1.0595 1.0595
1.0328 1.0328 1.0623 0.8824 0.7176 0.6569 0.6569 0.5589 0.5589 0.6093
0.6093 0.0518 0.5294 0.4884 0.4176 0.3835 0.3637 0.1752 0.1752 0.1680
0.1688 0.2001 0.2147 0.3317 0.3138 0.3008 0.2464 0.2477 0.2499 0.2621
0.2838 0.2745 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32352465
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.84785873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04266966
PAW double counting = 61562.26922015 -59940.78046150
entropy T*S EENTRO = -0.00128952
eigenvalues EBANDS = -2573.14499822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09794150 eV
energy without entropy = -416.09665198 energy(sigma->0) = -416.09751166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.4579980E-04 (-0.3384598E-07)
number of electron 674.0000010 magnetization -0.0029271
augmentation part 200.1867328 magnetization -0.0019496
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.012856 electrons x Angstroem
Tr[quadrupol] -14439.868904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.645067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17000E-03 rms(broyden)= 0.16657E-03
rms(prec ) = 0.17416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
12.4385 5.5182 5.5182 3.4414 2.3006 2.3006 1.8760 1.8760 1.0646 1.0646
1.1195 1.1195 0.9476 0.9476 0.8807 0.6767 0.6767 0.6330 0.6330 0.5311
0.5311 0.5667 0.5667 0.0517 0.4068 0.3851 0.3602 0.3602 0.1835 0.1778
0.1739 0.1681 0.1686 0.2023 0.3197 0.3099 0.3060 0.2802 0.2788 0.2751
0.2623 0.2439 0.2511 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.29735505
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.82831614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04251233
PAW double counting = 61562.25912886 -59940.77041390
entropy T*S EENTRO = -0.00128936
eigenvalues EBANDS = -2573.13821617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09798730 eV
energy without entropy = -416.09669795 energy(sigma->0) = -416.09755752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2621
total energy-change (2. order) :-0.3228719E-04 (-0.1500546E-07)
number of electron 674.0000010 magnetization -0.0017267
augmentation part 200.1867460 magnetization -0.0009229
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.013100 electrons x Angstroem
Tr[quadrupol] -14439.865744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.618215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24424E-03 rms(broyden)= 0.24186E-03
rms(prec ) = 0.31755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
12.0476 6.2994 4.6093 3.0969 2.2475 2.2475 1.9772 1.6913 1.1599 1.0372
1.0372 0.9037 0.9037 0.6985 0.6985 0.7055 0.7055 0.6129 0.5636 0.0433
0.4857 0.4085 0.3576 0.3576 0.3683 0.3563 0.1681 0.1702 0.1702 0.1866
0.2055 0.3140 0.3140 0.2892 0.2854 0.2743 0.2587 0.2460 0.2483 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27050239
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.82346276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04246196
PAW double counting = 61562.25069102 -59940.76208828
entropy T*S EENTRO = -0.00128871
eigenvalues EBANDS = -2573.11608722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09801959 eV
energy without entropy = -416.09673088 energy(sigma->0) = -416.09759002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2766
total energy-change (2. order) :-0.1442634E-04 (-0.1957165E-07)
number of electron 674.0000010 magnetization -0.0015035
augmentation part 200.1867510 magnetization -0.0010157
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.013302 electrons x Angstroem
Tr[quadrupol] -14439.859928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.548370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12717E-03 rms(broyden)= 0.12255E-03
rms(prec ) = 0.15338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
12.0492 6.2966 5.1208 3.0799 2.3256 2.3256 1.9891 1.6210 1.3159 1.0478
1.0478 0.8682 0.8682 0.7992 0.7243 0.7243 0.7013 0.6081 0.6081 0.0454
0.4862 0.4001 0.3596 0.3596 0.3846 0.1681 0.1703 0.1715 0.1804 0.3567
0.3486 0.2058 0.3136 0.3068 0.2778 0.2778 0.2735 0.2671 0.2468 0.2481
0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20065751
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.79631701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04234877
PAW double counting = 61562.25972422 -59940.77105783
entropy T*S EENTRO = -0.00128902
eigenvalues EBANDS = -2573.07335266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09803402 eV
energy without entropy = -416.09674499 energy(sigma->0) = -416.09760434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2738
total energy-change (2. order) :-0.1388291E-04 (-0.2385954E-07)
number of electron 674.0000010 magnetization -0.0011783
augmentation part 200.1867455 magnetization -0.0007764
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.013382 electrons x Angstroem
Tr[quadrupol] -14439.856810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.511733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87416E-04 rms(broyden)= 0.80550E-04
rms(prec ) = 0.86500E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
12.0726 6.4594 5.5232 3.0675 2.3451 2.3451 2.0150 1.5688 1.5688 1.0597
1.0597 0.8907 0.8907 0.8542 0.7219 0.7219 0.7031 0.6185 0.6185 0.0453
0.4867 0.4244 0.4244 0.3593 0.3593 0.3609 0.3560 0.1712 0.1679 0.1692
0.1799 0.2058 0.2157 0.3087 0.3087 0.2979 0.2460 0.2484 0.2548 0.2696
0.2740 0.2812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.16402025
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.78659505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04230182
PAW double counting = 61562.25853349 -59940.76977507
entropy T*S EENTRO = -0.00128952
eigenvalues EBANDS = -2573.04649583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09804790 eV
energy without entropy = -416.09675838 energy(sigma->0) = -416.09761806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.8468327E-05 (-0.1049857E-07)
number of electron 674.0000010 magnetization -0.0011783
augmentation part 200.1867455 magnetization -0.0007764
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.013517 electrons x Angstroem
Tr[quadrupol] -14439.841778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.234607 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88689462
Ewald energy TEWEN = 354439.09061870
-Hartree energ DENC = -404314.78063664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04227455
PAW double counting = 61562.25898181 -59940.77013799
entropy T*S EENTRO = -0.00128965
eigenvalues EBANDS = -2572.77539508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09805637 eV
energy without entropy = -416.09676672 energy(sigma->0) = -416.09762648
--------------------------------------------------------------------------------------------------------
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 -73.9107 2 -73.8984 3 -73.9102 4 -73.9055 5 -73.9106
6 -73.9047 7 -73.9072 8 -73.9083 9 -73.9145 10 -73.9039
11 -73.9099 12 -73.9061 13 -73.9092 14 -73.9095 15 -73.9074
16 -73.9058 17 -74.4279 18 -74.4319 19 -74.4216 20 -74.4238
21 -74.4173 22 -74.4288 23 -74.4174 24 -74.4351 25 -74.4273
26 -74.4252 27 -74.4226 28 -74.4259 29 -74.4323 30 -74.4335
31 -74.4242 32 -74.4384 33 -74.4507 34 -74.4224 35 -74.4515
36 -74.4310 37 -74.4179 38 -74.4141 39 -74.4201 40 -74.4287
41 -74.4232 42 -74.4229 43 -74.4250 44 -74.4216 45 -74.4099
46 -74.4235 47 -74.4555 48 -74.4164 49 -73.9377 50 -73.8919
51 -73.9397 52 -73.8903 53 -73.9618 54 -73.8928 55 -73.9135
56 -73.9222 57 -73.9066 58 -73.9046 59 -73.9197 60 -73.8901
61 -73.9313 62 -73.9256 63 -73.9076 64 -73.9223 65 -39.5032
66 -40.7660 67 -39.9991 68 -40.3072 69 -77.7647 70 -76.5522
71 -75.9956 72 -76.2458 73 -94.9328
E-fermi : -0.2559 XC(G=0): -5.1253 alpha+bet : -5.3835
Fermi energy: -0.2559395822
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6090 1.00000
2 -21.5909 1.00000
3 -21.0762 1.00000
4 -20.2969 1.00000
5 -11.2008 1.00000
6 -10.4304 1.00000
7 -9.8599 1.00000
8 -8.9685 1.00000
9 -8.4992 1.00000
10 -8.0278 1.00000
11 -8.0248 1.00000
12 -8.0239 1.00000
13 -8.0191 1.00000
14 -8.0164 1.00000
15 -8.0134 1.00000
16 -7.4092 1.00000
17 -7.3383 1.00000
18 -7.2055 1.00000
19 -7.0932 1.00000
20 -7.0909 1.00000
21 -7.0833 1.00000
22 -6.9596 1.00000
23 -6.9517 1.00000
24 -6.9466 1.00000
25 -6.9454 1.00000
26 -6.9388 1.00000
27 -6.9325 1.00000
28 -6.9252 1.00000
29 -6.9239 1.00000
30 -6.9031 1.00000
31 -6.8356 1.00000
32 -6.5565 1.00000
33 -6.4881 1.00000
34 -6.4863 1.00000
35 -6.4848 1.00000
36 -6.2140 1.00000
37 -6.1908 1.00000
38 -6.1883 1.00000
39 -6.1826 1.00000
40 -6.1818 1.00000
41 -6.1792 1.00000
42 -6.1763 1.00000
43 -6.1750 1.00000
44 -6.1743 1.00000
45 -6.1725 1.00000
46 -6.1697 1.00000
47 -6.1679 1.00000
48 -6.1666 1.00000
49 -6.1658 1.00000
50 -6.1636 1.00000
51 -6.0850 1.00000
52 -6.0811 1.00000
53 -6.0751 1.00000
54 -6.0364 1.00000
55 -6.0214 1.00000
56 -6.0174 1.00000
57 -6.0153 1.00000
58 -6.0139 1.00000
59 -6.0118 1.00000
60 -5.9080 1.00000
61 -5.8624 1.00000
62 -5.8213 1.00000
63 -5.8210 1.00000
64 -5.8173 1.00000
65 -5.8153 1.00000
66 -5.8077 1.00000
67 -5.7000 1.00000
68 -5.6978 1.00000
69 -5.6957 1.00000
70 -5.6929 1.00000
71 -5.6896 1.00000
72 -5.6880 1.00000
73 -5.4449 1.00000
74 -5.3500 1.00000
75 -5.3479 1.00000
76 -5.3459 1.00000
77 -5.3438 1.00000
78 -5.3404 1.00000
79 -5.3233 1.00000
80 -5.2565 1.00000
81 -5.2502 1.00000
82 -5.2249 1.00000
83 -5.2012 1.00000
84 -5.1886 1.00000
85 -5.1826 1.00000
86 -5.1803 1.00000
87 -5.1765 1.00000
88 -5.1620 1.00000
89 -5.1477 1.00000
90 -5.1433 1.00000
91 -5.1426 1.00000
92 -5.1405 1.00000
93 -5.1384 1.00000
94 -5.1250 1.00000
95 -4.7549 1.00000
96 -4.7500 1.00000
97 -4.7373 1.00000
98 -4.7305 1.00000
99 -4.7289 1.00000
100 -4.7223 1.00000
101 -4.6896 1.00000
102 -4.6823 1.00000
103 -4.6789 1.00000
104 -4.6779 1.00000
105 -4.6747 1.00000
106 -4.6736 1.00000
107 -4.6716 1.00000
108 -4.6685 1.00000
109 -4.6673 1.00000
110 -4.6649 1.00000
111 -4.6576 1.00000
112 -4.6499 1.00000
113 -4.5518 1.00000
114 -4.5411 1.00000
115 -4.5387 1.00000
116 -4.5372 1.00000
117 -4.5363 1.00000
118 -4.5324 1.00000
119 -4.3393 1.00000
120 -4.3012 1.00000
121 -4.2575 1.00000
122 -4.2507 1.00000
123 -4.2481 1.00000
124 -4.2387 1.00000
125 -4.2355 1.00000
126 -4.2327 1.00000
127 -4.2301 1.00000
128 -4.1629 1.00000
129 -4.1609 1.00000
130 -4.1572 1.00000
131 -4.1252 1.00000
132 -4.1081 1.00000
133 -4.1015 1.00000
134 -4.0935 1.00000
135 -4.0884 1.00000
136 -4.0850 1.00000
137 -4.0805 1.00000
138 -4.0743 1.00000
139 -3.9674 1.00000
140 -3.9460 1.00000
141 -3.9437 1.00000
142 -3.9386 1.00000
143 -3.9336 1.00000
144 -3.9265 1.00000
145 -3.9245 1.00000
146 -3.9225 1.00000
147 -3.9121 1.00000
148 -3.8154 1.00000
149 -3.8118 1.00000
150 -3.8005 1.00000
151 -3.7148 1.00000
152 -3.7116 1.00000
153 -3.7096 1.00000
154 -3.7022 1.00000
155 -3.6978 1.00000
156 -3.6880 1.00000
157 -3.6229 1.00000
158 -3.6195 1.00000
159 -3.6134 1.00000
160 -3.4622 1.00000
161 -3.4587 1.00000
162 -3.4561 1.00000
163 -3.4544 1.00000
164 -3.4478 1.00000
165 -3.4439 1.00000
166 -3.3783 1.00000
167 -3.3544 1.00000
168 -3.3530 1.00000
169 -3.3459 1.00000
170 -3.3406 1.00000
171 -3.3386 1.00000
172 -3.3275 1.00000
173 -3.3142 1.00000
174 -3.3041 1.00000
175 -3.2881 1.00000
176 -3.2857 1.00000
177 -3.2710 1.00000
178 -3.2651 1.00000
179 -3.2600 1.00000
180 -3.2570 1.00000
181 -3.2568 1.00000
182 -3.2550 1.00000
183 -3.2539 1.00000
184 -3.2500 1.00000
185 -3.2483 1.00000
186 -3.2444 1.00000
187 -3.2436 1.00000
188 -3.2391 1.00000
189 -3.2372 1.00000
190 -3.2362 1.00000
191 -3.2311 1.00000
192 -3.2273 1.00000
193 -3.2136 1.00000
194 -3.1660 1.00000
195 -3.1311 1.00000
196 -3.1180 1.00000
197 -3.1148 1.00000
198 -3.1100 1.00000
199 -3.1044 1.00000
200 -3.0749 1.00000
201 -3.0695 1.00000
202 -3.0602 1.00000
203 -3.0483 1.00000
204 -3.0444 1.00000
205 -3.0350 1.00000
206 -3.0063 1.00000
207 -2.9834 1.00000
208 -2.9655 1.00000
209 -2.9596 1.00000
210 -2.9561 1.00000
211 -2.9414 1.00000
212 -2.9321 1.00000
213 -2.9268 1.00000
214 -2.9187 1.00000
215 -2.9105 1.00000
216 -2.7832 1.00000
217 -2.6619 1.00000
218 -2.5607 1.00000
219 -2.5541 1.00000
220 -2.5522 1.00000
221 -2.5467 1.00000
222 -2.5416 1.00000
223 -2.5400 1.00000
224 -2.4908 1.00000
225 -2.4870 1.00000
226 -2.4845 1.00000
227 -2.4823 1.00000
228 -2.4796 1.00000
229 -2.4698 1.00000
230 -2.4306 1.00000
231 -2.4276 1.00000
232 -2.4218 1.00000
233 -2.3775 1.00000
234 -2.3581 1.00000
235 -2.3473 1.00000
236 -2.2927 1.00000
237 -2.2875 1.00000
238 -2.2802 1.00000
239 -2.2795 1.00000
240 -2.2730 1.00000
241 -2.2702 1.00000
242 -2.2658 1.00000
243 -2.1976 1.00000
244 -2.1881 1.00000
245 -2.1867 1.00000
246 -2.1802 1.00000
247 -2.1084 1.00000
248 -2.0509 1.00000
249 -1.9162 1.00000
250 -1.9026 1.00000
251 -1.8921 1.00000
252 -1.8863 1.00000
253 -1.8821 1.00000
254 -1.8777 1.00000
255 -1.8448 1.00000
256 -1.8287 1.00000
257 -1.8114 1.00000
258 -1.8088 1.00000
259 -1.8021 1.00000
260 -1.8016 1.00000
261 -1.7981 1.00000
262 -1.7921 1.00000
263 -1.7735 1.00000
264 -1.7722 1.00000
265 -1.7681 1.00000
266 -1.7664 1.00000
267 -1.7600 1.00000
268 -1.7478 1.00000
269 -1.6088 1.00000
270 -1.6000 1.00000
271 -1.5909 1.00000
272 -1.5853 1.00000
273 -1.5811 1.00000
274 -1.5781 1.00000
275 -1.5534 1.00000
276 -1.5280 1.00000
277 -1.5251 1.00000
278 -1.5237 1.00000
279 -1.5038 1.00000
280 -1.4816 1.00000
281 -1.4783 1.00000
282 -1.4744 1.00000
283 -1.4690 1.00000
284 -1.4637 1.00000
285 -1.4491 1.00000
286 -1.4400 1.00000
287 -1.4048 1.00000
288 -1.3263 1.00000
289 -1.3233 1.00000
290 -1.3149 1.00000
291 -1.3128 1.00000
292 -1.3094 1.00000
293 -1.3037 1.00000
294 -1.2902 1.00000
295 -1.2025 1.00000
296 -1.2000 1.00000
297 -1.1965 1.00000
298 -1.0245 1.00000
299 -1.0165 1.00000
300 -0.9849 1.00000
301 -0.7962 1.00000
302 -0.7939 1.00000
303 -0.7908 1.00000
304 -0.7900 1.00000
305 -0.7864 1.00000
306 -0.7847 1.00000
307 -0.7271 1.00000
308 -0.7239 1.00000
309 -0.6445 1.00000
310 -0.6036 1.00000
311 -0.5909 1.00000
312 -0.5895 1.00000
313 -0.5854 1.00000
314 -0.5649 1.00000
315 -0.5430 1.00000
316 -0.4783 1.00000
317 -0.4594 1.00000
318 -0.4382 1.00000
319 -0.3876 1.00062
320 -0.3865 1.00069
321 -0.3841 1.00087
322 -0.2808 0.86857
323 -0.2698 0.72550
324 -0.2272 0.09132
325 -0.2224 0.05076
326 -0.2180 0.02103
327 -0.2176 0.01879
328 -0.2158 0.00921
329 -0.2132 -0.00267
330 -0.2112 -0.01053
331 -0.2094 -0.01647
332 -0.2065 -0.02396
333 -0.2002 -0.03330
334 -0.1985 -0.03446
335 -0.1944 -0.03545
336 -0.1579 -0.00903
337 -0.1574 -0.00876
338 -0.1542 -0.00711
339 -0.0213 -0.00000
340 0.0063 -0.00000
341 0.0146 -0.00000
342 0.0218 -0.00000
343 0.0225 -0.00000
344 0.0242 -0.00000
345 0.0249 -0.00000
346 0.0406 -0.00000
347 0.0415 -0.00000
348 0.0453 -0.00000
349 0.0485 -0.00000
350 0.0500 -0.00000
351 0.0528 -0.00000
352 0.0661 -0.00000
353 0.1323 -0.00000
354 0.3287 -0.00000
355 0.3293 -0.00000
356 0.3303 -0.00000
357 0.3560 -0.00000
358 0.3563 -0.00000
359 0.3576 -0.00000
360 0.4267 -0.00000
361 0.6880 -0.00000
362 0.6971 -0.00000
363 0.7231 -0.00000
364 1.7767 0.00000
365 1.8088 0.00000
366 1.8099 0.00000
367 1.8114 0.00000
368 1.8133 0.00000
369 1.8145 0.00000
370 1.8367 0.00000
371 2.0514 0.00000
372 2.1139 0.00000
373 2.1171 0.00000
374 2.1301 0.00000
375 2.1358 0.00000
376 2.1493 0.00000
377 2.1658 0.00000
378 2.2005 0.00000
379 2.2751 0.00000
380 2.3364 0.00000
381 2.3476 0.00000
382 2.3500 0.00000
383 2.3530 0.00000
384 2.3963 0.00000
385 2.4120 0.00000
386 2.4763 0.00000
387 2.4874 0.00000
388 2.4963 0.00000
389 2.8205 0.00000
390 2.8312 0.00000
391 2.8424 0.00000
392 3.4096 0.00000
393 3.4500 0.00000
394 3.4641 0.00000
395 3.4762 0.00000
396 3.5033 0.00000
397 3.5422 0.00000
398 4.2554 0.00000
399 4.3216 0.00000
400 4.4237 0.00000
401 4.4472 0.00000
402 4.4740 0.00000
403 4.5448 0.00000
404 4.8124 0.00000
405 5.1698 0.00000
406 5.2239 0.00000
407 5.2632 0.00000
408 5.3001 0.00000
409 5.3131 0.00000
410 5.3509 0.00000
411 5.3633 0.00000
412 5.3874 0.00000
413 5.4447 0.00000
414 5.6257 0.00000
415 5.6640 0.00000
416 5.7797 0.00000
417 5.7876 0.00000
418 5.8396 0.00000
419 5.8971 0.00000
420 5.9082 0.00000
421 5.9586 0.00000
422 6.1422 0.00000
423 6.2489 0.00000
424 6.3035 0.00000
425 6.3494 0.00000
426 6.3695 0.00000
427 6.3952 0.00000
428 6.4278 0.00000
429 6.5250 0.00000
430 6.5603 0.00000
431 6.7346 0.00000
432 6.7993 0.00000
433 6.8520 0.00000
434 6.8943 0.00000
435 6.9098 0.00000
436 6.9504 0.00000
437 7.0587 0.00000
438 7.1027 0.00000
439 7.1104 0.00000
440 7.1435 0.00000
441 7.1900 0.00000
442 7.2551 0.00000
443 7.3195 0.00000
444 7.3475 0.00000
445 7.3916 0.00000
446 7.4374 0.00000
447 7.4571 0.00000
448 7.5412 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6090 1.00000
2 -21.5908 1.00000
3 -21.0761 1.00000
4 -20.2968 1.00000
5 -11.2007 1.00000
6 -10.4300 1.00000
7 -9.6167 1.00000
8 -8.9722 1.00000
9 -8.9337 1.00000
10 -8.3278 1.00000
11 -8.3260 1.00000
12 -8.2594 1.00000
13 -7.6249 1.00000
14 -7.4402 1.00000
15 -7.4365 1.00000
16 -7.3100 1.00000
17 -7.2544 1.00000
18 -7.1299 1.00000
19 -7.1062 1.00000
20 -7.1004 1.00000
21 -7.0917 1.00000
22 -7.0466 1.00000
23 -6.9278 1.00000
24 -6.9185 1.00000
25 -6.8731 1.00000
26 -6.8484 1.00000
27 -6.7628 1.00000
28 -6.7610 1.00000
29 -6.7250 1.00000
30 -6.6971 1.00000
31 -6.6939 1.00000
32 -6.5932 1.00000
33 -6.5892 1.00000
34 -6.5693 1.00000
35 -6.5439 1.00000
36 -6.4815 1.00000
37 -6.4790 1.00000
38 -6.4663 1.00000
39 -6.3730 1.00000
40 -6.3640 1.00000
41 -6.3612 1.00000
42 -6.3366 1.00000
43 -6.3324 1.00000
44 -6.2309 1.00000
45 -6.2228 1.00000
46 -6.2120 1.00000
47 -6.1738 1.00000
48 -6.1209 1.00000
49 -6.1148 1.00000
50 -6.0529 1.00000
51 -6.0510 1.00000
52 -6.0341 1.00000
53 -6.0206 1.00000
54 -6.0113 1.00000
55 -5.9959 1.00000
56 -5.9889 1.00000
57 -5.9728 1.00000
58 -5.9621 1.00000
59 -5.9589 1.00000
60 -5.9539 1.00000
61 -5.9489 1.00000
62 -5.9455 1.00000
63 -5.9415 1.00000
64 -5.9048 1.00000
65 -5.8606 1.00000
66 -5.8493 1.00000
67 -5.7904 1.00000
68 -5.7846 1.00000
69 -5.7328 1.00000
70 -5.7004 1.00000
71 -5.6895 1.00000
72 -5.6165 1.00000
73 -5.6129 1.00000
74 -5.5996 1.00000
75 -5.5961 1.00000
76 -5.5327 1.00000
77 -5.5317 1.00000
78 -5.4464 1.00000
79 -5.4096 1.00000
80 -5.3792 1.00000
81 -5.2966 1.00000
82 -5.2812 1.00000
83 -5.2331 1.00000
84 -5.2310 1.00000
85 -5.1868 1.00000
86 -5.1729 1.00000
87 -5.1540 1.00000
88 -5.0814 1.00000
89 -5.0730 1.00000
90 -5.0596 1.00000
91 -5.0552 1.00000
92 -5.0145 1.00000
93 -5.0119 1.00000
94 -4.9915 1.00000
95 -4.9771 1.00000
96 -4.9468 1.00000
97 -4.8907 1.00000
98 -4.8877 1.00000
99 -4.8327 1.00000
100 -4.8254 1.00000
101 -4.7855 1.00000
102 -4.7814 1.00000
103 -4.7634 1.00000
104 -4.7511 1.00000
105 -4.7449 1.00000
106 -4.7117 1.00000
107 -4.7075 1.00000
108 -4.6339 1.00000
109 -4.6295 1.00000
110 -4.6059 1.00000
111 -4.5889 1.00000
112 -4.5639 1.00000
113 -4.5613 1.00000
114 -4.5144 1.00000
115 -4.5097 1.00000
116 -4.4801 1.00000
117 -4.3951 1.00000
118 -4.3745 1.00000
119 -4.3699 1.00000
120 -4.3339 1.00000
121 -4.3276 1.00000
122 -4.2770 1.00000
123 -4.2646 1.00000
124 -4.2239 1.00000
125 -4.1827 1.00000
126 -4.1710 1.00000
127 -4.1652 1.00000
128 -4.1570 1.00000
129 -4.1430 1.00000
130 -4.1110 1.00000
131 -4.0758 1.00000
132 -4.0653 1.00000
133 -4.0594 1.00000
134 -4.0507 1.00000
135 -4.0398 1.00000
136 -4.0101 1.00000
137 -3.9956 1.00000
138 -3.9853 1.00000
139 -3.9721 1.00000
140 -3.9550 1.00000
141 -3.9428 1.00000
142 -3.9334 1.00000
143 -3.9083 1.00000
144 -3.8890 1.00000
145 -3.8564 1.00000
146 -3.8020 1.00000
147 -3.7753 1.00000
148 -3.7660 1.00000
149 -3.7529 1.00000
150 -3.7489 1.00000
151 -3.7422 1.00000
152 -3.7295 1.00000
153 -3.7183 1.00000
154 -3.6792 1.00000
155 -3.6730 1.00000
156 -3.6559 1.00000
157 -3.6329 1.00000
158 -3.6269 1.00000
159 -3.6024 1.00000
160 -3.5945 1.00000
161 -3.5604 1.00000
162 -3.5498 1.00000
163 -3.5461 1.00000
164 -3.5389 1.00000
165 -3.5328 1.00000
166 -3.5216 1.00000
167 -3.4998 1.00000
168 -3.4868 1.00000
169 -3.4828 1.00000
170 -3.4366 1.00000
171 -3.4252 1.00000
172 -3.4207 1.00000
173 -3.4074 1.00000
174 -3.3941 1.00000
175 -3.3875 1.00000
176 -3.3794 1.00000
177 -3.3611 1.00000
178 -3.3536 1.00000
179 -3.3480 1.00000
180 -3.3317 1.00000
181 -3.3072 1.00000
182 -3.2751 1.00000
183 -3.2633 1.00000
184 -3.2498 1.00000
185 -3.2431 1.00000
186 -3.2295 1.00000
187 -3.2233 1.00000
188 -3.2103 1.00000
189 -3.1993 1.00000
190 -3.1904 1.00000
191 -3.1851 1.00000
192 -3.1825 1.00000
193 -3.1668 1.00000
194 -3.1608 1.00000
195 -3.1542 1.00000
196 -3.1494 1.00000
197 -3.1009 1.00000
198 -3.0830 1.00000
199 -3.0546 1.00000
200 -3.0038 1.00000
201 -2.9834 1.00000
202 -2.9443 1.00000
203 -2.9080 1.00000
204 -2.8930 1.00000
205 -2.8875 1.00000
206 -2.8804 1.00000
207 -2.8634 1.00000
208 -2.8455 1.00000
209 -2.7853 1.00000
210 -2.7711 1.00000
211 -2.7680 1.00000
212 -2.7618 1.00000
213 -2.7481 1.00000
214 -2.7349 1.00000
215 -2.6100 1.00000
216 -2.6015 1.00000
217 -2.5954 1.00000
218 -2.5909 1.00000
219 -2.5742 1.00000
220 -2.5413 1.00000
221 -2.4458 1.00000
222 -2.4370 1.00000
223 -2.4310 1.00000
224 -2.4270 1.00000
225 -2.4220 1.00000
226 -2.4188 1.00000
227 -2.4151 1.00000
228 -2.4106 1.00000
229 -2.3939 1.00000
230 -2.3907 1.00000
231 -2.3731 1.00000
232 -2.3568 1.00000
233 -2.3409 1.00000
234 -2.3293 1.00000
235 -2.3177 1.00000
236 -2.3079 1.00000
237 -2.2540 1.00000
238 -2.2242 1.00000
239 -2.2202 1.00000
240 -2.2049 1.00000
241 -2.2022 1.00000
242 -2.1658 1.00000
243 -2.1550 1.00000
244 -2.1128 1.00000
245 -2.0713 1.00000
246 -2.0422 1.00000
247 -2.0183 1.00000
248 -1.9906 1.00000
249 -1.9748 1.00000
250 -1.9670 1.00000
251 -1.9478 1.00000
252 -1.9339 1.00000
253 -1.8608 1.00000
254 -1.8413 1.00000
255 -1.8353 1.00000
256 -1.7999 1.00000
257 -1.7642 1.00000
258 -1.7585 1.00000
259 -1.6657 1.00000
260 -1.6532 1.00000
261 -1.6478 1.00000
262 -1.6310 1.00000
263 -1.6185 1.00000
264 -1.6101 1.00000
265 -1.6018 1.00000
266 -1.5645 1.00000
267 -1.5503 1.00000
268 -1.4854 1.00000
269 -1.4619 1.00000
270 -1.4476 1.00000
271 -1.4420 1.00000
272 -1.4354 1.00000
273 -1.4268 1.00000
274 -1.3945 1.00000
275 -1.3732 1.00000
276 -1.3682 1.00000
277 -1.3610 1.00000
278 -1.3553 1.00000
279 -1.3499 1.00000
280 -1.3389 1.00000
281 -1.3208 1.00000
282 -1.3130 1.00000
283 -1.2929 1.00000
284 -1.2683 1.00000
285 -1.2608 1.00000
286 -1.2303 1.00000
287 -1.2276 1.00000
288 -1.2004 1.00000
289 -1.1874 1.00000
290 -1.1584 1.00000
291 -1.1480 1.00000
292 -1.1059 1.00000
293 -1.0915 1.00000
294 -1.0909 1.00000
295 -1.0861 1.00000
296 -1.0778 1.00000
297 -1.0403 1.00000
298 -0.9300 1.00000
299 -0.9255 1.00000
300 -0.8832 1.00000
301 -0.8757 1.00000
302 -0.8629 1.00000
303 -0.8611 1.00000
304 -0.8265 1.00000
305 -0.8150 1.00000
306 -0.7973 1.00000
307 -0.7590 1.00000
308 -0.7494 1.00000
309 -0.7313 1.00000
310 -0.7032 1.00000
311 -0.6861 1.00000
312 -0.6801 1.00000
313 -0.6696 1.00000
314 -0.6329 1.00000
315 -0.6216 1.00000
316 -0.6173 1.00000
317 -0.5792 1.00000
318 -0.5675 1.00000
319 -0.5604 1.00000
320 -0.5455 1.00000
321 -0.5059 1.00000
322 -0.4962 1.00000
323 -0.4666 1.00000
324 -0.4628 1.00000
325 -0.4456 1.00000
326 -0.4395 1.00000
327 -0.4344 1.00000
328 -0.4247 1.00001
329 -0.4193 1.00002
330 -0.3905 1.00047
331 -0.3834 1.00093
332 -0.3758 1.00181
333 -0.3722 1.00243
334 -0.3713 1.00263
335 -0.3587 1.00665
336 -0.3437 1.01624
337 -0.2666 0.67648
338 -0.2478 0.36391
339 -0.2440 0.30360
340 -0.2398 0.24151
341 -0.1899 -0.03422
342 -0.1836 -0.02991
343 -0.1788 -0.02572
344 -0.1749 -0.02207
345 -0.1699 -0.01765
346 -0.1688 -0.01670
347 -0.1413 -0.00277
348 -0.1391 -0.00232
349 -0.0211 -0.00000
350 0.0203 -0.00000
351 0.0228 -0.00000
352 0.0484 -0.00000
353 0.0517 -0.00000
354 0.0777 -0.00000
355 0.0821 -0.00000
356 0.0931 -0.00000
357 0.2948 -0.00000
358 0.3992 -0.00000
359 0.4182 -0.00000
360 0.4223 -0.00000
361 0.5192 -0.00000
362 0.5615 -0.00000
363 0.5986 -0.00000
364 0.6124 -0.00000
365 0.6684 -0.00000
366 1.2356 0.00000
367 1.3560 0.00000
368 1.3637 0.00000
369 1.4479 0.00000
370 1.5210 0.00000
371 1.6247 0.00000
372 1.6491 0.00000
373 1.7250 0.00000
374 1.7296 0.00000
375 1.8312 0.00000
376 1.8695 0.00000
377 1.9451 0.00000
378 2.0678 0.00000
379 2.0751 0.00000
380 2.2457 0.00000
381 2.2570 0.00000
382 2.6928 0.00000
383 2.7268 0.00000
384 2.7493 0.00000
385 2.7931 0.00000
386 2.9567 0.00000
387 3.0341 0.00000
388 3.2732 0.00000
389 3.2771 0.00000
390 3.3127 0.00000
391 3.3327 0.00000
392 3.7109 0.00000
393 3.7821 0.00000
394 3.9081 0.00000
395 3.9378 0.00000
396 3.9979 0.00000
397 4.0564 0.00000
398 4.0785 0.00000
399 4.1969 0.00000
400 4.2243 0.00000
401 4.7538 0.00000
402 5.0002 0.00000
403 5.0078 0.00000
404 5.0749 0.00000
405 5.1770 0.00000
406 5.2292 0.00000
407 5.3134 0.00000
408 5.3740 0.00000
409 5.3908 0.00000
410 5.4045 0.00000
411 5.4548 0.00000
412 5.5027 0.00000
413 5.6295 0.00000
414 5.6879 0.00000
415 5.7218 0.00000
416 5.7775 0.00000
417 5.8675 0.00000
418 5.8934 0.00000
419 5.9274 0.00000
420 5.9398 0.00000
421 5.9420 0.00000
422 5.9563 0.00000
423 5.9845 0.00000
424 6.0096 0.00000
425 6.0291 0.00000
426 6.0725 0.00000
427 6.1776 0.00000
428 6.2929 0.00000
429 6.3638 0.00000
430 6.4704 0.00000
431 6.5110 0.00000
432 6.5876 0.00000
433 6.6227 0.00000
434 6.6488 0.00000
435 6.6950 0.00000
436 6.7204 0.00000
437 6.7441 0.00000
438 6.8001 0.00000
439 6.8238 0.00000
440 6.8598 0.00000
441 6.9013 0.00000
442 6.9246 0.00000
443 6.9677 0.00000
444 7.0248 0.00000
445 7.1099 0.00000
446 7.1814 0.00000
447 7.2552 0.00000
448 7.4239 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6090 1.00000
2 -21.5907 1.00000
3 -21.0761 1.00000
4 -20.2968 1.00000
5 -11.2007 1.00000
6 -10.4301 1.00000
7 -9.6166 1.00000
8 -8.9688 1.00000
9 -8.9371 1.00000
10 -8.3269 1.00000
11 -8.3263 1.00000
12 -8.2596 1.00000
13 -7.6258 1.00000
14 -7.4405 1.00000
15 -7.4363 1.00000
16 -7.3086 1.00000
17 -7.2537 1.00000
18 -7.1236 1.00000
19 -7.1055 1.00000
20 -7.1029 1.00000
21 -7.0953 1.00000
22 -7.0527 1.00000
23 -6.9214 1.00000
24 -6.9173 1.00000
25 -6.8753 1.00000
26 -6.8500 1.00000
27 -6.7621 1.00000
28 -6.7607 1.00000
29 -6.7216 1.00000
30 -6.6969 1.00000
31 -6.6953 1.00000
32 -6.5955 1.00000
33 -6.5897 1.00000
34 -6.5702 1.00000
35 -6.5426 1.00000
36 -6.4810 1.00000
37 -6.4796 1.00000
38 -6.4651 1.00000
39 -6.3756 1.00000
40 -6.3617 1.00000
41 -6.3606 1.00000
42 -6.3360 1.00000
43 -6.3332 1.00000
44 -6.2290 1.00000
45 -6.2232 1.00000
46 -6.2097 1.00000
47 -6.1723 1.00000
48 -6.1287 1.00000
49 -6.1132 1.00000
50 -6.0615 1.00000
51 -6.0514 1.00000
52 -6.0322 1.00000
53 -6.0215 1.00000
54 -6.0079 1.00000
55 -5.9955 1.00000
56 -5.9904 1.00000
57 -5.9770 1.00000
58 -5.9615 1.00000
59 -5.9593 1.00000
60 -5.9562 1.00000
61 -5.9448 1.00000
62 -5.9430 1.00000
63 -5.9404 1.00000
64 -5.8877 1.00000
65 -5.8624 1.00000
66 -5.8591 1.00000
67 -5.7917 1.00000
68 -5.7869 1.00000
69 -5.7275 1.00000
70 -5.7072 1.00000
71 -5.6885 1.00000
72 -5.6239 1.00000
73 -5.6101 1.00000
74 -5.6001 1.00000
75 -5.5984 1.00000
76 -5.5340 1.00000
77 -5.5317 1.00000
78 -5.4542 1.00000
79 -5.4091 1.00000
80 -5.3742 1.00000
81 -5.2931 1.00000
82 -5.2784 1.00000
83 -5.2348 1.00000
84 -5.2295 1.00000
85 -5.1856 1.00000
86 -5.1798 1.00000
87 -5.1487 1.00000
88 -5.0815 1.00000
89 -5.0743 1.00000
90 -5.0577 1.00000
91 -5.0523 1.00000
92 -5.0143 1.00000
93 -5.0111 1.00000
94 -4.9885 1.00000
95 -4.9819 1.00000
96 -4.9433 1.00000
97 -4.8917 1.00000
98 -4.8873 1.00000
99 -4.8331 1.00000
100 -4.8273 1.00000
101 -4.7838 1.00000
102 -4.7817 1.00000
103 -4.7595 1.00000
104 -4.7499 1.00000
105 -4.7489 1.00000
106 -4.7090 1.00000
107 -4.7064 1.00000
108 -4.6330 1.00000
109 -4.6286 1.00000
110 -4.6003 1.00000
111 -4.5947 1.00000
112 -4.5689 1.00000
113 -4.5611 1.00000
114 -4.5134 1.00000
115 -4.5106 1.00000
116 -4.4808 1.00000
117 -4.3862 1.00000
118 -4.3749 1.00000
119 -4.3727 1.00000
120 -4.3358 1.00000
121 -4.3291 1.00000
122 -4.2794 1.00000
123 -4.2658 1.00000
124 -4.2293 1.00000
125 -4.1829 1.00000
126 -4.1739 1.00000
127 -4.1681 1.00000
128 -4.1440 1.00000
129 -4.1372 1.00000
130 -4.1130 1.00000
131 -4.0791 1.00000
132 -4.0617 1.00000
133 -4.0595 1.00000
134 -4.0517 1.00000
135 -4.0459 1.00000
136 -4.0191 1.00000
137 -3.9941 1.00000
138 -3.9838 1.00000
139 -3.9713 1.00000
140 -3.9495 1.00000
141 -3.9402 1.00000
142 -3.9298 1.00000
143 -3.9000 1.00000
144 -3.8795 1.00000
145 -3.8576 1.00000
146 -3.8067 1.00000
147 -3.7731 1.00000
148 -3.7640 1.00000
149 -3.7602 1.00000
150 -3.7507 1.00000
151 -3.7434 1.00000
152 -3.7340 1.00000
153 -3.7138 1.00000
154 -3.6737 1.00000
155 -3.6702 1.00000
156 -3.6545 1.00000
157 -3.6305 1.00000
158 -3.6236 1.00000
159 -3.6060 1.00000
160 -3.5945 1.00000
161 -3.5614 1.00000
162 -3.5490 1.00000
163 -3.5446 1.00000
164 -3.5409 1.00000
165 -3.5291 1.00000
166 -3.5173 1.00000
167 -3.5018 1.00000
168 -3.4885 1.00000
169 -3.4837 1.00000
170 -3.4308 1.00000
171 -3.4282 1.00000
172 -3.4213 1.00000
173 -3.4008 1.00000
174 -3.3956 1.00000
175 -3.3858 1.00000
176 -3.3762 1.00000
177 -3.3629 1.00000
178 -3.3507 1.00000
179 -3.3458 1.00000
180 -3.3321 1.00000
181 -3.2958 1.00000
182 -3.2789 1.00000
183 -3.2633 1.00000
184 -3.2559 1.00000
185 -3.2440 1.00000
186 -3.2298 1.00000
187 -3.2166 1.00000
188 -3.2077 1.00000
189 -3.2009 1.00000
190 -3.1909 1.00000
191 -3.1872 1.00000
192 -3.1837 1.00000
193 -3.1742 1.00000
194 -3.1581 1.00000
195 -3.1505 1.00000
196 -3.1415 1.00000
197 -3.1097 1.00000
198 -3.0929 1.00000
199 -3.0828 1.00000
200 -2.9908 1.00000
201 -2.9818 1.00000
202 -2.9661 1.00000
203 -2.9041 1.00000
204 -2.8997 1.00000
205 -2.8875 1.00000
206 -2.8773 1.00000
207 -2.8681 1.00000
208 -2.8446 1.00000
209 -2.8121 1.00000
210 -2.7724 1.00000
211 -2.7675 1.00000
212 -2.7594 1.00000
213 -2.7503 1.00000
214 -2.7019 1.00000
215 -2.6151 1.00000
216 -2.6009 1.00000
217 -2.5954 1.00000
218 -2.5897 1.00000
219 -2.5854 1.00000
220 -2.5435 1.00000
221 -2.4443 1.00000
222 -2.4358 1.00000
223 -2.4326 1.00000
224 -2.4270 1.00000
225 -2.4241 1.00000
226 -2.4191 1.00000
227 -2.4143 1.00000
228 -2.4125 1.00000
229 -2.4005 1.00000
230 -2.3909 1.00000
231 -2.3701 1.00000
232 -2.3558 1.00000
233 -2.3477 1.00000
234 -2.3235 1.00000
235 -2.3145 1.00000
236 -2.2977 1.00000
237 -2.2628 1.00000
238 -2.2225 1.00000
239 -2.2175 1.00000
240 -2.2111 1.00000
241 -2.2051 1.00000
242 -2.1646 1.00000
243 -2.1502 1.00000
244 -2.0968 1.00000
245 -2.0562 1.00000
246 -2.0389 1.00000
247 -2.0127 1.00000
248 -1.9989 1.00000
249 -1.9809 1.00000
250 -1.9618 1.00000
251 -1.9474 1.00000
252 -1.9379 1.00000
253 -1.8612 1.00000
254 -1.8488 1.00000
255 -1.8316 1.00000
256 -1.8214 1.00000
257 -1.7626 1.00000
258 -1.7570 1.00000
259 -1.6698 1.00000
260 -1.6553 1.00000
261 -1.6489 1.00000
262 -1.6300 1.00000
263 -1.6178 1.00000
264 -1.6097 1.00000
265 -1.5972 1.00000
266 -1.5648 1.00000
267 -1.5443 1.00000
268 -1.4762 1.00000
269 -1.4670 1.00000
270 -1.4468 1.00000
271 -1.4395 1.00000
272 -1.4308 1.00000
273 -1.4240 1.00000
274 -1.3917 1.00000
275 -1.3874 1.00000
276 -1.3660 1.00000
277 -1.3588 1.00000
278 -1.3570 1.00000
279 -1.3507 1.00000
280 -1.3406 1.00000
281 -1.3190 1.00000
282 -1.3148 1.00000
283 -1.2912 1.00000
284 -1.2845 1.00000
285 -1.2560 1.00000
286 -1.2357 1.00000
287 -1.2271 1.00000
288 -1.1984 1.00000
289 -1.1926 1.00000
290 -1.1570 1.00000
291 -1.1482 1.00000
292 -1.1074 1.00000
293 -1.0913 1.00000
294 -1.0907 1.00000
295 -1.0812 1.00000
296 -1.0745 1.00000
297 -1.0528 1.00000
298 -0.9309 1.00000
299 -0.9230 1.00000
300 -0.8866 1.00000
301 -0.8759 1.00000
302 -0.8662 1.00000
303 -0.8538 1.00000
304 -0.8184 1.00000
305 -0.8147 1.00000
306 -0.7961 1.00000
307 -0.7582 1.00000
308 -0.7493 1.00000
309 -0.7340 1.00000
310 -0.6924 1.00000
311 -0.6876 1.00000
312 -0.6784 1.00000
313 -0.6668 1.00000
314 -0.6331 1.00000
315 -0.6204 1.00000
316 -0.6156 1.00000
317 -0.5810 1.00000
318 -0.5640 1.00000
319 -0.5624 1.00000
320 -0.5452 1.00000
321 -0.5056 1.00000
322 -0.4957 1.00000
323 -0.4708 1.00000
324 -0.4661 1.00000
325 -0.4419 1.00000
326 -0.4396 1.00000
327 -0.4336 1.00000
328 -0.4249 1.00001
329 -0.4163 1.00003
330 -0.3919 1.00041
331 -0.3842 1.00086
332 -0.3780 1.00150
333 -0.3739 1.00213
334 -0.3626 1.00509
335 -0.3569 1.00752
336 -0.3423 1.01740
337 -0.2670 0.68294
338 -0.2485 0.37491
339 -0.2442 0.30769
340 -0.2394 0.23564
341 -0.1910 -0.03468
342 -0.1840 -0.03031
343 -0.1801 -0.02686
344 -0.1749 -0.02215
345 -0.1734 -0.02073
346 -0.1670 -0.01524
347 -0.1412 -0.00276
348 -0.1387 -0.00225
349 -0.0099 -0.00000
350 0.0083 -0.00000
351 0.0211 -0.00000
352 0.0513 -0.00000
353 0.0526 -0.00000
354 0.0794 -0.00000
355 0.0842 -0.00000
356 0.0935 -0.00000
357 0.2899 -0.00000
358 0.4006 -0.00000
359 0.4193 -0.00000
360 0.4217 -0.00000
361 0.5318 -0.00000
362 0.5519 -0.00000
363 0.6025 -0.00000
364 0.6157 -0.00000
365 0.6718 -0.00000
366 1.2372 0.00000
367 1.3572 0.00000
368 1.3608 0.00000
369 1.4553 0.00000
370 1.5244 0.00000
371 1.6242 0.00000
372 1.6555 0.00000
373 1.7267 0.00000
374 1.7279 0.00000
375 1.8006 0.00000
376 1.8719 0.00000
377 1.9688 0.00000
378 2.0553 0.00000
379 2.0742 0.00000
380 2.2391 0.00000
381 2.2526 0.00000
382 2.6989 0.00000
383 2.7291 0.00000
384 2.7479 0.00000
385 2.7907 0.00000
386 2.9482 0.00000
387 3.0292 0.00000
388 3.2745 0.00000
389 3.2754 0.00000
390 3.3005 0.00000
391 3.3371 0.00000
392 3.7354 0.00000
393 3.7484 0.00000
394 3.9163 0.00000
395 3.9383 0.00000
396 4.0029 0.00000
397 4.0517 0.00000
398 4.0717 0.00000
399 4.2097 0.00000
400 4.2201 0.00000
401 4.7894 0.00000
402 4.9978 0.00000
403 5.0100 0.00000
404 5.0743 0.00000
405 5.1534 0.00000
406 5.2183 0.00000
407 5.3051 0.00000
408 5.3558 0.00000
409 5.3887 0.00000
410 5.4202 0.00000
411 5.4581 0.00000
412 5.4987 0.00000
413 5.6521 0.00000
414 5.6834 0.00000
415 5.7214 0.00000
416 5.7526 0.00000
417 5.8765 0.00000
418 5.9017 0.00000
419 5.9135 0.00000
420 5.9405 0.00000
421 5.9439 0.00000
422 5.9505 0.00000
423 5.9767 0.00000
424 6.0052 0.00000
425 6.0485 0.00000
426 6.0741 0.00000
427 6.2139 0.00000
428 6.2565 0.00000
429 6.4109 0.00000
430 6.4652 0.00000
431 6.5150 0.00000
432 6.5478 0.00000
433 6.6066 0.00000
434 6.6716 0.00000
435 6.6998 0.00000
436 6.7324 0.00000
437 6.7449 0.00000
438 6.7754 0.00000
439 6.8170 0.00000
440 6.8519 0.00000
441 6.8978 0.00000
442 6.9443 0.00000
443 6.9794 0.00000
444 7.0154 0.00000
445 7.1044 0.00000
446 7.1321 0.00000
447 7.1563 0.00000
448 7.2808 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6090 1.00000
2 -21.5907 1.00000
3 -21.0761 1.00000
4 -20.2969 1.00000
5 -11.2007 1.00000
6 -10.4302 1.00000
7 -9.6168 1.00000
8 -8.9746 1.00000
9 -8.9313 1.00000
10 -8.3268 1.00000
11 -8.3262 1.00000
12 -8.2595 1.00000
13 -7.6262 1.00000
14 -7.4378 1.00000
15 -7.4354 1.00000
16 -7.3179 1.00000
17 -7.2444 1.00000
18 -7.1240 1.00000
19 -7.1068 1.00000
20 -7.1016 1.00000
21 -7.0999 1.00000
22 -7.0555 1.00000
23 -6.9267 1.00000
24 -6.9188 1.00000
25 -6.8649 1.00000
26 -6.8522 1.00000
27 -6.7615 1.00000
28 -6.7602 1.00000
29 -6.7219 1.00000
30 -6.6950 1.00000
31 -6.6943 1.00000
32 -6.5973 1.00000
33 -6.5917 1.00000
34 -6.5696 1.00000
35 -6.5417 1.00000
36 -6.4817 1.00000
37 -6.4789 1.00000
38 -6.4634 1.00000
39 -6.3729 1.00000
40 -6.3645 1.00000
41 -6.3611 1.00000
42 -6.3373 1.00000
43 -6.3341 1.00000
44 -6.2293 1.00000
45 -6.2258 1.00000
46 -6.2059 1.00000
47 -6.1644 1.00000
48 -6.1308 1.00000
49 -6.1136 1.00000
50 -6.0501 1.00000
51 -6.0477 1.00000
52 -6.0388 1.00000
53 -6.0229 1.00000
54 -6.0127 1.00000
55 -5.9991 1.00000
56 -5.9783 1.00000
57 -5.9702 1.00000
58 -5.9639 1.00000
59 -5.9599 1.00000
60 -5.9571 1.00000
61 -5.9474 1.00000
62 -5.9437 1.00000
63 -5.9413 1.00000
64 -5.9101 1.00000
65 -5.8659 1.00000
66 -5.8440 1.00000
67 -5.7935 1.00000
68 -5.7854 1.00000
69 -5.7275 1.00000
70 -5.7104 1.00000
71 -5.6891 1.00000
72 -5.6201 1.00000
73 -5.6101 1.00000
74 -5.6011 1.00000
75 -5.5950 1.00000
76 -5.5356 1.00000
77 -5.5345 1.00000
78 -5.4530 1.00000
79 -5.4070 1.00000
80 -5.3760 1.00000
81 -5.2946 1.00000
82 -5.2788 1.00000
83 -5.2326 1.00000
84 -5.2212 1.00000
85 -5.1812 1.00000
86 -5.1787 1.00000
87 -5.1572 1.00000
88 -5.0806 1.00000
89 -5.0734 1.00000
90 -5.0610 1.00000
91 -5.0480 1.00000
92 -5.0167 1.00000
93 -5.0112 1.00000
94 -4.9855 1.00000
95 -4.9808 1.00000
96 -4.9548 1.00000
97 -4.8919 1.00000
98 -4.8847 1.00000
99 -4.8324 1.00000
100 -4.8212 1.00000
101 -4.7846 1.00000
102 -4.7805 1.00000
103 -4.7599 1.00000
104 -4.7493 1.00000
105 -4.7455 1.00000
106 -4.7149 1.00000
107 -4.7102 1.00000
108 -4.6311 1.00000
109 -4.6293 1.00000
110 -4.6034 1.00000
111 -4.5976 1.00000
112 -4.5692 1.00000
113 -4.5551 1.00000
114 -4.5140 1.00000
115 -4.5104 1.00000
116 -4.4799 1.00000
117 -4.3894 1.00000
118 -4.3780 1.00000
119 -4.3743 1.00000
120 -4.3386 1.00000
121 -4.3264 1.00000
122 -4.2962 1.00000
123 -4.2566 1.00000
124 -4.2153 1.00000
125 -4.1786 1.00000
126 -4.1733 1.00000
127 -4.1600 1.00000
128 -4.1477 1.00000
129 -4.1318 1.00000
130 -4.1103 1.00000
131 -4.0755 1.00000
132 -4.0652 1.00000
133 -4.0602 1.00000
134 -4.0502 1.00000
135 -4.0443 1.00000
136 -4.0016 1.00000
137 -3.9899 1.00000
138 -3.9873 1.00000
139 -3.9809 1.00000
140 -3.9566 1.00000
141 -3.9460 1.00000
142 -3.9376 1.00000
143 -3.9098 1.00000
144 -3.8876 1.00000
145 -3.8598 1.00000
146 -3.7903 1.00000
147 -3.7643 1.00000
148 -3.7616 1.00000
149 -3.7557 1.00000
150 -3.7478 1.00000
151 -3.7434 1.00000
152 -3.7272 1.00000
153 -3.7086 1.00000
154 -3.6723 1.00000
155 -3.6715 1.00000
156 -3.6527 1.00000
157 -3.6353 1.00000
158 -3.6332 1.00000
159 -3.6062 1.00000
160 -3.5977 1.00000
161 -3.5669 1.00000
162 -3.5587 1.00000
163 -3.5488 1.00000
164 -3.5433 1.00000
165 -3.5351 1.00000
166 -3.5171 1.00000
167 -3.5090 1.00000
168 -3.5026 1.00000
169 -3.4877 1.00000
170 -3.4362 1.00000
171 -3.4283 1.00000
172 -3.4222 1.00000
173 -3.4067 1.00000
174 -3.3997 1.00000
175 -3.3890 1.00000
176 -3.3779 1.00000
177 -3.3697 1.00000
178 -3.3563 1.00000
179 -3.3467 1.00000
180 -3.3379 1.00000
181 -3.2992 1.00000
182 -3.2751 1.00000
183 -3.2625 1.00000
184 -3.2574 1.00000
185 -3.2362 1.00000
186 -3.2289 1.00000
187 -3.2178 1.00000
188 -3.2081 1.00000
189 -3.1944 1.00000
190 -3.1894 1.00000
191 -3.1745 1.00000
192 -3.1728 1.00000
193 -3.1669 1.00000
194 -3.1587 1.00000
195 -3.1526 1.00000
196 -3.1375 1.00000
197 -3.1093 1.00000
198 -3.0825 1.00000
199 -3.0668 1.00000
200 -2.9909 1.00000
201 -2.9797 1.00000
202 -2.9702 1.00000
203 -2.9002 1.00000
204 -2.8977 1.00000
205 -2.8863 1.00000
206 -2.8781 1.00000
207 -2.8704 1.00000
208 -2.8454 1.00000
209 -2.8022 1.00000
210 -2.7770 1.00000
211 -2.7722 1.00000
212 -2.7633 1.00000
213 -2.7505 1.00000
214 -2.7201 1.00000
215 -2.6148 1.00000
216 -2.6030 1.00000
217 -2.5956 1.00000
218 -2.5905 1.00000
219 -2.5713 1.00000
220 -2.5496 1.00000
221 -2.4486 1.00000
222 -2.4371 1.00000
223 -2.4346 1.00000
224 -2.4264 1.00000
225 -2.4229 1.00000
226 -2.4203 1.00000
227 -2.4123 1.00000
228 -2.4070 1.00000
229 -2.4006 1.00000
230 -2.3947 1.00000
231 -2.3682 1.00000
232 -2.3557 1.00000
233 -2.3481 1.00000
234 -2.3184 1.00000
235 -2.3148 1.00000
236 -2.2974 1.00000
237 -2.2595 1.00000
238 -2.2277 1.00000
239 -2.2195 1.00000
240 -2.2088 1.00000
241 -2.1877 1.00000
242 -2.1634 1.00000
243 -2.1452 1.00000
244 -2.1149 1.00000
245 -2.0547 1.00000
246 -2.0415 1.00000
247 -2.0077 1.00000
248 -2.0008 1.00000
249 -1.9703 1.00000
250 -1.9601 1.00000
251 -1.9547 1.00000
252 -1.9399 1.00000
253 -1.8566 1.00000
254 -1.8536 1.00000
255 -1.8252 1.00000
256 -1.8234 1.00000
257 -1.7593 1.00000
258 -1.7568 1.00000
259 -1.6712 1.00000
260 -1.6582 1.00000
261 -1.6530 1.00000
262 -1.6265 1.00000
263 -1.6261 1.00000
264 -1.6080 1.00000
265 -1.5969 1.00000
266 -1.5656 1.00000
267 -1.5375 1.00000
268 -1.4761 1.00000
269 -1.4572 1.00000
270 -1.4509 1.00000
271 -1.4446 1.00000
272 -1.4344 1.00000
273 -1.4299 1.00000
274 -1.3900 1.00000
275 -1.3853 1.00000
276 -1.3673 1.00000
277 -1.3587 1.00000
278 -1.3554 1.00000
279 -1.3441 1.00000
280 -1.3428 1.00000
281 -1.3170 1.00000
282 -1.3135 1.00000
283 -1.2963 1.00000
284 -1.2795 1.00000
285 -1.2542 1.00000
286 -1.2391 1.00000
287 -1.2235 1.00000
288 -1.2064 1.00000
289 -1.1858 1.00000
290 -1.1550 1.00000
291 -1.1501 1.00000
292 -1.1025 1.00000
293 -1.0926 1.00000
294 -1.0891 1.00000
295 -1.0828 1.00000
296 -1.0730 1.00000
297 -1.0545 1.00000
298 -0.9271 1.00000
299 -0.9200 1.00000
300 -0.9065 1.00000
301 -0.8763 1.00000
302 -0.8685 1.00000
303 -0.8592 1.00000
304 -0.8173 1.00000
305 -0.8144 1.00000
306 -0.7942 1.00000
307 -0.7601 1.00000
308 -0.7486 1.00000
309 -0.7304 1.00000
310 -0.6984 1.00000
311 -0.6850 1.00000
312 -0.6828 1.00000
313 -0.6613 1.00000
314 -0.6330 1.00000
315 -0.6214 1.00000
316 -0.6185 1.00000
317 -0.5783 1.00000
318 -0.5658 1.00000
319 -0.5612 1.00000
320 -0.5482 1.00000
321 -0.5094 1.00000
322 -0.4938 1.00000
323 -0.4665 1.00000
324 -0.4645 1.00000
325 -0.4474 1.00000
326 -0.4391 1.00000
327 -0.4354 1.00000
328 -0.4262 1.00001
329 -0.4209 1.00002
330 -0.3885 1.00057
331 -0.3810 1.00115
332 -0.3769 1.00165
333 -0.3731 1.00227
334 -0.3659 1.00399
335 -0.3504 1.01126
336 -0.3413 1.01825
337 -0.2592 0.55479
338 -0.2457 0.33024
339 -0.2410 0.25921
340 -0.2347 0.17362
341 -0.1856 -0.03151
342 -0.1814 -0.02807
343 -0.1755 -0.02270
344 -0.1720 -0.01947
345 -0.1692 -0.01709
346 -0.1666 -0.01498
347 -0.1403 -0.00257
348 -0.1390 -0.00231
349 0.0011 -0.00000
350 0.0155 -0.00000
351 0.0213 -0.00000
352 0.0437 -0.00000
353 0.0444 -0.00000
354 0.0745 -0.00000
355 0.0773 -0.00000
356 0.0934 -0.00000
357 0.2857 -0.00000
358 0.4060 -0.00000
359 0.4194 -0.00000
360 0.4212 -0.00000
361 0.5256 -0.00000
362 0.5501 -0.00000
363 0.6050 -0.00000
364 0.6090 -0.00000
365 0.6703 -0.00000
366 1.2339 0.00000
367 1.3570 0.00000
368 1.3631 0.00000
369 1.4451 0.00000
370 1.5168 0.00000
371 1.6216 0.00000
372 1.6687 0.00000
373 1.7240 0.00000
374 1.7280 0.00000
375 1.8059 0.00000
376 1.8823 0.00000
377 1.9746 0.00000
378 2.0517 0.00000
379 2.0682 0.00000
380 2.2364 0.00000
381 2.2497 0.00000
382 2.7042 0.00000
383 2.7344 0.00000
384 2.7520 0.00000
385 2.7749 0.00000
386 2.9310 0.00000
387 3.0394 0.00000
388 3.2745 0.00000
389 3.2787 0.00000
390 3.2993 0.00000
391 3.3368 0.00000
392 3.7257 0.00000
393 3.7675 0.00000
394 3.9041 0.00000
395 3.9460 0.00000
396 3.9963 0.00000
397 4.0478 0.00000
398 4.0621 0.00000
399 4.2111 0.00000
400 4.2254 0.00000
401 4.7558 0.00000
402 4.9975 0.00000
403 5.0095 0.00000
404 5.1005 0.00000
405 5.1746 0.00000
406 5.2311 0.00000
407 5.3125 0.00000
408 5.3533 0.00000
409 5.3879 0.00000
410 5.4116 0.00000
411 5.4311 0.00000
412 5.4800 0.00000
413 5.6660 0.00000
414 5.7108 0.00000
415 5.7261 0.00000
416 5.7934 0.00000
417 5.8491 0.00000
418 5.8948 0.00000
419 5.9034 0.00000
420 5.9376 0.00000
421 5.9466 0.00000
422 5.9535 0.00000
423 5.9555 0.00000
424 5.9954 0.00000
425 6.0474 0.00000
426 6.0791 0.00000
427 6.1587 0.00000
428 6.2741 0.00000
429 6.4124 0.00000
430 6.4921 0.00000
431 6.5215 0.00000
432 6.5754 0.00000
433 6.6175 0.00000
434 6.6765 0.00000
435 6.6974 0.00000
436 6.7284 0.00000
437 6.7451 0.00000
438 6.7688 0.00000
439 6.8160 0.00000
440 6.8591 0.00000
441 6.8917 0.00000
442 6.9023 0.00000
443 6.9740 0.00000
444 7.0048 0.00000
445 7.0699 0.00000
446 7.1323 0.00000
447 7.2163 0.00000
448 7.3159 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6090 1.00000
2 -21.5908 1.00000
3 -21.0762 1.00000
4 -20.2969 1.00000
5 -11.2006 1.00000
6 -10.4301 1.00000
7 -9.1592 1.00000
8 -9.1515 1.00000
9 -9.1478 1.00000
10 -8.9663 1.00000
11 -7.8295 1.00000
12 -7.8116 1.00000
13 -7.8058 1.00000
14 -7.4582 1.00000
15 -7.4534 1.00000
16 -7.4523 1.00000
17 -7.2062 1.00000
18 -6.9917 1.00000
19 -6.9844 1.00000
20 -6.9818 1.00000
21 -6.9762 1.00000
22 -6.9731 1.00000
23 -6.9697 1.00000
24 -6.8701 1.00000
25 -6.7067 1.00000
26 -6.6981 1.00000
27 -6.6870 1.00000
28 -6.6773 1.00000
29 -6.6755 1.00000
30 -6.6692 1.00000
31 -6.6200 1.00000
32 -6.6179 1.00000
33 -6.6166 1.00000
34 -6.6128 1.00000
35 -6.6106 1.00000
36 -6.6089 1.00000
37 -6.5492 1.00000
38 -6.4808 1.00000
39 -6.4758 1.00000
40 -6.4683 1.00000
41 -6.4651 1.00000
42 -6.4629 1.00000
43 -6.4598 1.00000
44 -6.4199 1.00000
45 -6.4158 1.00000
46 -6.4110 1.00000
47 -6.1777 1.00000
48 -6.1734 1.00000
49 -6.1708 1.00000
50 -6.1683 1.00000
51 -6.1668 1.00000
52 -6.1657 1.00000
53 -6.0558 1.00000
54 -6.0440 1.00000
55 -6.0407 1.00000
56 -6.0190 1.00000
57 -5.9894 1.00000
58 -5.9748 1.00000
59 -5.9722 1.00000
60 -5.9682 1.00000
61 -5.9648 1.00000
62 -5.8808 1.00000
63 -5.7143 1.00000
64 -5.6935 1.00000
65 -5.6890 1.00000
66 -5.6728 1.00000
67 -5.6697 1.00000
68 -5.6661 1.00000
69 -5.6637 1.00000
70 -5.6598 1.00000
71 -5.6537 1.00000
72 -5.6396 1.00000
73 -5.6281 1.00000
74 -5.6237 1.00000
75 -5.5497 1.00000
76 -5.5380 1.00000
77 -5.5268 1.00000
78 -5.5235 1.00000
79 -5.5217 1.00000
80 -5.5198 1.00000
81 -5.4395 1.00000
82 -5.4023 1.00000
83 -5.3968 1.00000
84 -5.3431 1.00000
85 -5.1883 1.00000
86 -5.1831 1.00000
87 -5.1719 1.00000
88 -5.0657 1.00000
89 -5.0585 1.00000
90 -5.0531 1.00000
91 -5.0490 1.00000
92 -5.0468 1.00000
93 -5.0388 1.00000
94 -5.0276 1.00000
95 -5.0268 1.00000
96 -5.0221 1.00000
97 -5.0132 1.00000
98 -4.9997 1.00000
99 -4.9053 1.00000
100 -4.9049 1.00000
101 -4.9016 1.00000
102 -4.7965 1.00000
103 -4.7184 1.00000
104 -4.7162 1.00000
105 -4.7040 1.00000
106 -4.7022 1.00000
107 -4.6967 1.00000
108 -4.6917 1.00000
109 -4.6818 1.00000
110 -4.5646 1.00000
111 -4.5549 1.00000
112 -4.5524 1.00000
113 -4.4665 1.00000
114 -4.4378 1.00000
115 -4.4316 1.00000
116 -4.3574 1.00000
117 -4.3448 1.00000
118 -4.3364 1.00000
119 -4.3322 1.00000
120 -4.3236 1.00000
121 -4.3182 1.00000
122 -4.3156 1.00000
123 -4.3138 1.00000
124 -4.3095 1.00000
125 -4.3052 1.00000
126 -4.3015 1.00000
127 -4.2952 1.00000
128 -4.1793 1.00000
129 -4.0862 1.00000
130 -4.0338 1.00000
131 -4.0221 1.00000
132 -4.0193 1.00000
133 -3.9996 1.00000
134 -3.9960 1.00000
135 -3.9928 1.00000
136 -3.9866 1.00000
137 -3.9452 1.00000
138 -3.9413 1.00000
139 -3.9251 1.00000
140 -3.8719 1.00000
141 -3.8615 1.00000
142 -3.8544 1.00000
143 -3.8462 1.00000
144 -3.8440 1.00000
145 -3.8388 1.00000
146 -3.8170 1.00000
147 -3.7619 1.00000
148 -3.7552 1.00000
149 -3.7498 1.00000
150 -3.7475 1.00000
151 -3.7441 1.00000
152 -3.7402 1.00000
153 -3.7350 1.00000
154 -3.7132 1.00000
155 -3.7018 1.00000
156 -3.6855 1.00000
157 -3.6822 1.00000
158 -3.6697 1.00000
159 -3.6562 1.00000
160 -3.6526 1.00000
161 -3.6248 1.00000
162 -3.6079 1.00000
163 -3.5998 1.00000
164 -3.5552 1.00000
165 -3.5409 1.00000
166 -3.5329 1.00000
167 -3.5027 1.00000
168 -3.4703 1.00000
169 -3.4664 1.00000
170 -3.4632 1.00000
171 -3.4601 1.00000
172 -3.4537 1.00000
173 -3.4493 1.00000
174 -3.4466 1.00000
175 -3.4421 1.00000
176 -3.4221 1.00000
177 -3.4144 1.00000
178 -3.4069 1.00000
179 -3.3948 1.00000
180 -3.3717 1.00000
181 -3.3698 1.00000
182 -3.3625 1.00000
183 -3.3191 1.00000
184 -3.3137 1.00000
185 -3.3051 1.00000
186 -3.2901 1.00000
187 -3.2822 1.00000
188 -3.2689 1.00000
189 -3.2328 1.00000
190 -3.2105 1.00000
191 -3.1884 1.00000
192 -3.1382 1.00000
193 -3.1375 1.00000
194 -3.1285 1.00000
195 -3.1238 1.00000
196 -3.0835 1.00000
197 -3.0259 1.00000
198 -3.0241 1.00000
199 -3.0185 1.00000
200 -3.0104 1.00000
201 -2.9934 1.00000
202 -2.9695 1.00000
203 -2.9439 1.00000
204 -2.9406 1.00000
205 -2.8930 1.00000
206 -2.8661 1.00000
207 -2.8388 1.00000
208 -2.8340 1.00000
209 -2.8006 1.00000
210 -2.7433 1.00000
211 -2.7258 1.00000
212 -2.7130 1.00000
213 -2.4752 1.00000
214 -2.4685 1.00000
215 -2.4606 1.00000
216 -2.3972 1.00000
217 -2.3873 1.00000
218 -2.3805 1.00000
219 -2.3790 1.00000
220 -2.3759 1.00000
221 -2.3730 1.00000
222 -2.3530 1.00000
223 -2.3414 1.00000
224 -2.3362 1.00000
225 -2.3325 1.00000
226 -2.2926 1.00000
227 -2.2835 1.00000
228 -2.2739 1.00000
229 -2.2596 1.00000
230 -2.2365 1.00000
231 -2.2289 1.00000
232 -2.2244 1.00000
233 -2.2193 1.00000
234 -2.2164 1.00000
235 -2.2099 1.00000
236 -2.1940 1.00000
237 -2.1818 1.00000
238 -2.1759 1.00000
239 -2.1102 1.00000
240 -2.1053 1.00000
241 -2.0993 1.00000
242 -2.0920 1.00000
243 -2.0812 1.00000
244 -2.0777 1.00000
245 -2.0688 1.00000
246 -2.0334 1.00000
247 -1.9828 1.00000
248 -1.9617 1.00000
249 -1.9561 1.00000
250 -1.9500 1.00000
251 -1.9464 1.00000
252 -1.9312 1.00000
253 -1.9259 1.00000
254 -1.9206 1.00000
255 -1.9095 1.00000
256 -1.8982 1.00000
257 -1.8730 1.00000
258 -1.8618 1.00000
259 -1.8575 1.00000
260 -1.8471 1.00000
261 -1.8081 1.00000
262 -1.6306 1.00000
263 -1.6078 1.00000
264 -1.5480 1.00000
265 -1.5174 1.00000
266 -1.5049 1.00000
267 -1.4916 1.00000
268 -1.4584 1.00000
269 -1.4539 1.00000
270 -1.4478 1.00000
271 -1.4430 1.00000
272 -1.4365 1.00000
273 -1.4216 1.00000
274 -1.3489 1.00000
275 -1.3368 1.00000
276 -1.3250 1.00000
277 -1.2468 1.00000
278 -1.2371 1.00000
279 -1.2357 1.00000
280 -1.2343 1.00000
281 -1.2313 1.00000
282 -1.2251 1.00000
283 -1.2178 1.00000
284 -1.2000 1.00000
285 -1.1751 1.00000
286 -1.1160 1.00000
287 -1.1032 1.00000
288 -1.0866 1.00000
289 -1.0805 1.00000
290 -1.0781 1.00000
291 -1.0740 1.00000
292 -1.0667 1.00000
293 -1.0649 1.00000
294 -1.0608 1.00000
295 -1.0571 1.00000
296 -1.0443 1.00000
297 -1.0357 1.00000
298 -1.0332 1.00000
299 -1.0268 1.00000
300 -1.0195 1.00000
301 -0.9717 1.00000
302 -0.9453 1.00000
303 -0.9154 1.00000
304 -0.8550 1.00000
305 -0.7841 1.00000
306 -0.7792 1.00000
307 -0.7747 1.00000
308 -0.7702 1.00000
309 -0.7602 1.00000
310 -0.7558 1.00000
311 -0.6678 1.00000
312 -0.6630 1.00000
313 -0.6597 1.00000
314 -0.5929 1.00000
315 -0.5862 1.00000
316 -0.5851 1.00000
317 -0.5815 1.00000
318 -0.5720 1.00000
319 -0.5645 1.00000
320 -0.5540 1.00000
321 -0.5510 1.00000
322 -0.5393 1.00000
323 -0.4985 1.00000
324 -0.4850 1.00000
325 -0.4825 1.00000
326 -0.4817 1.00000
327 -0.4763 1.00000
328 -0.4739 1.00000
329 -0.4438 1.00000
330 -0.4376 1.00000
331 -0.4350 1.00000
332 -0.4274 1.00001
333 -0.4267 1.00001
334 -0.4229 1.00001
335 -0.4162 1.00003
336 -0.4137 1.00004
337 -0.4091 1.00007
338 -0.4052 1.00010
339 -0.4006 1.00017
340 -0.3872 1.00065
341 -0.3793 1.00134
342 -0.3673 1.00358
343 -0.3150 1.03514
344 -0.1428 -0.00312
345 -0.1416 -0.00284
346 -0.1362 -0.00183
347 -0.1344 -0.00157
348 -0.1283 -0.00091
349 -0.1213 -0.00047
350 -0.0929 -0.00002
351 -0.0881 -0.00001
352 -0.0831 -0.00001
353 0.1926 -0.00000
354 0.1960 -0.00000
355 0.2049 -0.00000
356 0.2090 -0.00000
357 0.2123 -0.00000
358 0.2143 -0.00000
359 0.4237 -0.00000
360 0.4274 -0.00000
361 0.4351 -0.00000
362 0.4386 -0.00000
363 0.4412 -0.00000
364 0.4440 -0.00000
365 0.5432 -0.00000
366 0.5776 -0.00000
367 0.5915 -0.00000
368 0.9603 -0.00000
369 0.9921 -0.00000
370 1.0696 -0.00000
371 1.4406 0.00000
372 1.4694 0.00000
373 1.4805 0.00000
374 1.4846 0.00000
375 1.5019 0.00000
376 1.5619 0.00000
377 1.9391 0.00000
378 2.4886 0.00000
379 2.5420 0.00000
380 2.5796 0.00000
381 2.6437 0.00000
382 2.6933 0.00000
383 2.7423 0.00000
384 3.0451 0.00000
385 3.0481 0.00000
386 3.0567 0.00000
387 3.5159 0.00000
388 3.5260 0.00000
389 3.5320 0.00000
390 3.6809 0.00000
391 3.7590 0.00000
392 3.7719 0.00000
393 3.7789 0.00000
394 3.8050 0.00000
395 3.8494 0.00000
396 3.9824 0.00000
397 3.9988 0.00000
398 4.0221 0.00000
399 4.3917 0.00000
400 4.3969 0.00000
401 4.4184 0.00000
402 4.6447 0.00000
403 4.6892 0.00000
404 4.7002 0.00000
405 4.7786 0.00000
406 5.0216 0.00000
407 5.1957 0.00000
408 5.2951 0.00000
409 5.3377 0.00000
410 5.4265 0.00000
411 5.4630 0.00000
412 5.6240 0.00000
413 5.6932 0.00000
414 5.7371 0.00000
415 5.7522 0.00000
416 5.8216 0.00000
417 5.8357 0.00000
418 5.8553 0.00000
419 5.9188 0.00000
420 5.9429 0.00000
421 6.0010 0.00000
422 6.0230 0.00000
423 6.0990 0.00000
424 6.2301 0.00000
425 6.3011 0.00000
426 6.3276 0.00000
427 6.3742 0.00000
428 6.4095 0.00000
429 6.4130 0.00000
430 6.4302 0.00000
431 6.4697 0.00000
432 6.4929 0.00000
433 6.5578 0.00000
434 6.5903 0.00000
435 6.6105 0.00000
436 6.6297 0.00000
437 6.7195 0.00000
438 6.8154 0.00000
439 6.8634 0.00000
440 6.9107 0.00000
441 6.9563 0.00000
442 6.9993 0.00000
443 7.2393 0.00000
444 7.3100 0.00000
445 7.3803 0.00000
446 7.4217 0.00000
447 7.4696 0.00000
448 7.5616 0.00000
Fermi energy: -0.2559395822
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6090 1.00000
2 -21.5909 1.00000
3 -21.0762 1.00000
4 -20.2969 1.00000
5 -11.2008 1.00000
6 -10.4304 1.00000
7 -9.8599 1.00000
8 -8.9685 1.00000
9 -8.4992 1.00000
10 -8.0278 1.00000
11 -8.0248 1.00000
12 -8.0239 1.00000
13 -8.0191 1.00000
14 -8.0164 1.00000
15 -8.0134 1.00000
16 -7.4092 1.00000
17 -7.3383 1.00000
18 -7.2055 1.00000
19 -7.0932 1.00000
20 -7.0909 1.00000
21 -7.0833 1.00000
22 -6.9596 1.00000
23 -6.9517 1.00000
24 -6.9466 1.00000
25 -6.9454 1.00000
26 -6.9388 1.00000
27 -6.9325 1.00000
28 -6.9252 1.00000
29 -6.9239 1.00000
30 -6.9031 1.00000
31 -6.8356 1.00000
32 -6.5565 1.00000
33 -6.4881 1.00000
34 -6.4863 1.00000
35 -6.4848 1.00000
36 -6.2140 1.00000
37 -6.1909 1.00000
38 -6.1883 1.00000
39 -6.1826 1.00000
40 -6.1819 1.00000
41 -6.1793 1.00000
42 -6.1763 1.00000
43 -6.1750 1.00000
44 -6.1743 1.00000
45 -6.1726 1.00000
46 -6.1697 1.00000
47 -6.1679 1.00000
48 -6.1666 1.00000
49 -6.1658 1.00000
50 -6.1636 1.00000
51 -6.0850 1.00000
52 -6.0811 1.00000
53 -6.0751 1.00000
54 -6.0364 1.00000
55 -6.0214 1.00000
56 -6.0175 1.00000
57 -6.0153 1.00000
58 -6.0139 1.00000
59 -6.0118 1.00000
60 -5.9080 1.00000
61 -5.8624 1.00000
62 -5.8213 1.00000
63 -5.8211 1.00000
64 -5.8173 1.00000
65 -5.8153 1.00000
66 -5.8077 1.00000
67 -5.7001 1.00000
68 -5.6978 1.00000
69 -5.6957 1.00000
70 -5.6929 1.00000
71 -5.6896 1.00000
72 -5.6881 1.00000
73 -5.4449 1.00000
74 -5.3501 1.00000
75 -5.3480 1.00000
76 -5.3459 1.00000
77 -5.3439 1.00000
78 -5.3405 1.00000
79 -5.3233 1.00000
80 -5.2565 1.00000
81 -5.2502 1.00000
82 -5.2249 1.00000
83 -5.2012 1.00000
84 -5.1886 1.00000
85 -5.1826 1.00000
86 -5.1803 1.00000
87 -5.1765 1.00000
88 -5.1620 1.00000
89 -5.1477 1.00000
90 -5.1433 1.00000
91 -5.1426 1.00000
92 -5.1405 1.00000
93 -5.1384 1.00000
94 -5.1250 1.00000
95 -4.7549 1.00000
96 -4.7500 1.00000
97 -4.7374 1.00000
98 -4.7305 1.00000
99 -4.7289 1.00000
100 -4.7223 1.00000
101 -4.6896 1.00000
102 -4.6823 1.00000
103 -4.6789 1.00000
104 -4.6779 1.00000
105 -4.6747 1.00000
106 -4.6736 1.00000
107 -4.6716 1.00000
108 -4.6685 1.00000
109 -4.6673 1.00000
110 -4.6649 1.00000
111 -4.6576 1.00000
112 -4.6499 1.00000
113 -4.5518 1.00000
114 -4.5411 1.00000
115 -4.5387 1.00000
116 -4.5372 1.00000
117 -4.5363 1.00000
118 -4.5324 1.00000
119 -4.3393 1.00000
120 -4.3012 1.00000
121 -4.2575 1.00000
122 -4.2507 1.00000
123 -4.2481 1.00000
124 -4.2388 1.00000
125 -4.2355 1.00000
126 -4.2327 1.00000
127 -4.2301 1.00000
128 -4.1630 1.00000
129 -4.1609 1.00000
130 -4.1572 1.00000
131 -4.1252 1.00000
132 -4.1081 1.00000
133 -4.1015 1.00000
134 -4.0935 1.00000
135 -4.0884 1.00000
136 -4.0850 1.00000
137 -4.0805 1.00000
138 -4.0743 1.00000
139 -3.9674 1.00000
140 -3.9461 1.00000
141 -3.9437 1.00000
142 -3.9387 1.00000
143 -3.9336 1.00000
144 -3.9265 1.00000
145 -3.9245 1.00000
146 -3.9225 1.00000
147 -3.9121 1.00000
148 -3.8154 1.00000
149 -3.8118 1.00000
150 -3.8005 1.00000
151 -3.7148 1.00000
152 -3.7116 1.00000
153 -3.7096 1.00000
154 -3.7022 1.00000
155 -3.6979 1.00000
156 -3.6880 1.00000
157 -3.6229 1.00000
158 -3.6195 1.00000
159 -3.6134 1.00000
160 -3.4622 1.00000
161 -3.4587 1.00000
162 -3.4562 1.00000
163 -3.4544 1.00000
164 -3.4478 1.00000
165 -3.4440 1.00000
166 -3.3783 1.00000
167 -3.3544 1.00000
168 -3.3530 1.00000
169 -3.3459 1.00000
170 -3.3406 1.00000
171 -3.3387 1.00000
172 -3.3275 1.00000
173 -3.3142 1.00000
174 -3.3041 1.00000
175 -3.2881 1.00000
176 -3.2857 1.00000
177 -3.2710 1.00000
178 -3.2651 1.00000
179 -3.2600 1.00000
180 -3.2570 1.00000
181 -3.2568 1.00000
182 -3.2551 1.00000
183 -3.2539 1.00000
184 -3.2501 1.00000
185 -3.2483 1.00000
186 -3.2445 1.00000
187 -3.2436 1.00000
188 -3.2392 1.00000
189 -3.2372 1.00000
190 -3.2362 1.00000
191 -3.2311 1.00000
192 -3.2273 1.00000
193 -3.2137 1.00000
194 -3.1660 1.00000
195 -3.1311 1.00000
196 -3.1180 1.00000
197 -3.1148 1.00000
198 -3.1100 1.00000
199 -3.1044 1.00000
200 -3.0749 1.00000
201 -3.0695 1.00000
202 -3.0603 1.00000
203 -3.0483 1.00000
204 -3.0444 1.00000
205 -3.0350 1.00000
206 -3.0063 1.00000
207 -2.9834 1.00000
208 -2.9655 1.00000
209 -2.9596 1.00000
210 -2.9561 1.00000
211 -2.9414 1.00000
212 -2.9321 1.00000
213 -2.9268 1.00000
214 -2.9187 1.00000
215 -2.9105 1.00000
216 -2.7832 1.00000
217 -2.6619 1.00000
218 -2.5607 1.00000
219 -2.5541 1.00000
220 -2.5522 1.00000
221 -2.5467 1.00000
222 -2.5416 1.00000
223 -2.5400 1.00000
224 -2.4908 1.00000
225 -2.4870 1.00000
226 -2.4845 1.00000
227 -2.4824 1.00000
228 -2.4796 1.00000
229 -2.4698 1.00000
230 -2.4306 1.00000
231 -2.4276 1.00000
232 -2.4218 1.00000
233 -2.3775 1.00000
234 -2.3581 1.00000
235 -2.3474 1.00000
236 -2.2928 1.00000
237 -2.2875 1.00000
238 -2.2802 1.00000
239 -2.2795 1.00000
240 -2.2730 1.00000
241 -2.2702 1.00000
242 -2.2658 1.00000
243 -2.1976 1.00000
244 -2.1881 1.00000
245 -2.1867 1.00000
246 -2.1802 1.00000
247 -2.1084 1.00000
248 -2.0509 1.00000
249 -1.9162 1.00000
250 -1.9026 1.00000
251 -1.8921 1.00000
252 -1.8863 1.00000
253 -1.8821 1.00000
254 -1.8778 1.00000
255 -1.8448 1.00000
256 -1.8287 1.00000
257 -1.8114 1.00000
258 -1.8088 1.00000
259 -1.8021 1.00000
260 -1.8016 1.00000
261 -1.7981 1.00000
262 -1.7921 1.00000
263 -1.7736 1.00000
264 -1.7722 1.00000
265 -1.7681 1.00000
266 -1.7664 1.00000
267 -1.7600 1.00000
268 -1.7478 1.00000
269 -1.6088 1.00000
270 -1.6000 1.00000
271 -1.5909 1.00000
272 -1.5853 1.00000
273 -1.5811 1.00000
274 -1.5781 1.00000
275 -1.5534 1.00000
276 -1.5280 1.00000
277 -1.5251 1.00000
278 -1.5237 1.00000
279 -1.5038 1.00000
280 -1.4817 1.00000
281 -1.4783 1.00000
282 -1.4744 1.00000
283 -1.4691 1.00000
284 -1.4638 1.00000
285 -1.4491 1.00000
286 -1.4400 1.00000
287 -1.4048 1.00000
288 -1.3263 1.00000
289 -1.3233 1.00000
290 -1.3149 1.00000
291 -1.3128 1.00000
292 -1.3095 1.00000
293 -1.3037 1.00000
294 -1.2902 1.00000
295 -1.2026 1.00000
296 -1.2000 1.00000
297 -1.1966 1.00000
298 -1.0245 1.00000
299 -1.0166 1.00000
300 -0.9850 1.00000
301 -0.7962 1.00000
302 -0.7939 1.00000
303 -0.7909 1.00000
304 -0.7900 1.00000
305 -0.7864 1.00000
306 -0.7847 1.00000
307 -0.7271 1.00000
308 -0.7239 1.00000
309 -0.6445 1.00000
310 -0.6036 1.00000
311 -0.5909 1.00000
312 -0.5896 1.00000
313 -0.5854 1.00000
314 -0.5649 1.00000
315 -0.5430 1.00000
316 -0.4783 1.00000
317 -0.4594 1.00000
318 -0.4382 1.00000
319 -0.3876 1.00062
320 -0.3866 1.00069
321 -0.3841 1.00087
322 -0.2808 0.86881
323 -0.2699 0.72583
324 -0.2272 0.09151
325 -0.2224 0.05094
326 -0.2180 0.02116
327 -0.2176 0.01892
328 -0.2158 0.00932
329 -0.2132 -0.00258
330 -0.2112 -0.01046
331 -0.2094 -0.01641
332 -0.2065 -0.02391
333 -0.2002 -0.03329
334 -0.1985 -0.03445
335 -0.1944 -0.03545
336 -0.1579 -0.00904
337 -0.1574 -0.00878
338 -0.1542 -0.00712
339 -0.0214 -0.00000
340 0.0063 -0.00000
341 0.0145 -0.00000
342 0.0218 -0.00000
343 0.0225 -0.00000
344 0.0242 -0.00000
345 0.0249 -0.00000
346 0.0406 -0.00000
347 0.0415 -0.00000
348 0.0453 -0.00000
349 0.0485 -0.00000
350 0.0500 -0.00000
351 0.0528 -0.00000
352 0.0661 -0.00000
353 0.1323 -0.00000
354 0.3287 -0.00000
355 0.3293 -0.00000
356 0.3303 -0.00000
357 0.3560 -0.00000
358 0.3563 -0.00000
359 0.3576 -0.00000
360 0.4267 -0.00000
361 0.6880 -0.00000
362 0.6971 -0.00000
363 0.7231 -0.00000
364 1.7767 0.00000
365 1.8088 0.00000
366 1.8099 0.00000
367 1.8114 0.00000
368 1.8133 0.00000
369 1.8145 0.00000
370 1.8367 0.00000
371 2.0514 0.00000
372 2.1139 0.00000
373 2.1171 0.00000
374 2.1301 0.00000
375 2.1358 0.00000
376 2.1493 0.00000
377 2.1658 0.00000
378 2.2005 0.00000
379 2.2751 0.00000
380 2.3364 0.00000
381 2.3476 0.00000
382 2.3500 0.00000
383 2.3530 0.00000
384 2.3963 0.00000
385 2.4120 0.00000
386 2.4763 0.00000
387 2.4874 0.00000
388 2.4963 0.00000
389 2.8205 0.00000
390 2.8312 0.00000
391 2.8424 0.00000
392 3.4096 0.00000
393 3.4499 0.00000
394 3.4641 0.00000
395 3.4762 0.00000
396 3.5033 0.00000
397 3.5422 0.00000
398 4.2558 0.00000
399 4.3221 0.00000
400 4.4237 0.00000
401 4.4472 0.00000
402 4.4739 0.00000
403 4.5449 0.00000
404 4.8254 0.00000
405 5.1693 0.00000
406 5.2094 0.00000
407 5.2631 0.00000
408 5.3022 0.00000
409 5.3157 0.00000
410 5.3535 0.00000
411 5.3644 0.00000
412 5.3886 0.00000
413 5.4516 0.00000
414 5.6596 0.00000
415 5.6897 0.00000
416 5.7801 0.00000
417 5.7886 0.00000
418 5.8400 0.00000
419 5.8977 0.00000
420 5.9109 0.00000
421 5.9710 0.00000
422 6.1484 0.00000
423 6.2531 0.00000
424 6.3054 0.00000
425 6.3500 0.00000
426 6.3735 0.00000
427 6.3993 0.00000
428 6.4307 0.00000
429 6.5252 0.00000
430 6.5531 0.00000
431 6.7748 0.00000
432 6.8035 0.00000
433 6.8695 0.00000
434 6.9138 0.00000
435 6.9710 0.00000
436 7.0045 0.00000
437 7.1098 0.00000
438 7.1696 0.00000
439 7.2115 0.00000
440 7.3095 0.00000
441 7.3885 0.00000
442 7.4067 0.00000
443 7.4193 0.00000
444 7.4567 0.00000
445 7.4821 0.00000
446 7.5269 0.00000
447 7.5610 0.00000
448 8.8561 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6090 1.00000
2 -21.5908 1.00000
3 -21.0761 1.00000
4 -20.2968 1.00000
5 -11.2007 1.00000
6 -10.4300 1.00000
7 -9.6167 1.00000
8 -8.9722 1.00000
9 -8.9337 1.00000
10 -8.3278 1.00000
11 -8.3260 1.00000
12 -8.2594 1.00000
13 -7.6249 1.00000
14 -7.4402 1.00000
15 -7.4365 1.00000
16 -7.3100 1.00000
17 -7.2544 1.00000
18 -7.1299 1.00000
19 -7.1063 1.00000
20 -7.1004 1.00000
21 -7.0917 1.00000
22 -7.0466 1.00000
23 -6.9278 1.00000
24 -6.9185 1.00000
25 -6.8731 1.00000
26 -6.8484 1.00000
27 -6.7629 1.00000
28 -6.7610 1.00000
29 -6.7250 1.00000
30 -6.6971 1.00000
31 -6.6939 1.00000
32 -6.5933 1.00000
33 -6.5892 1.00000
34 -6.5693 1.00000
35 -6.5439 1.00000
36 -6.4815 1.00000
37 -6.4790 1.00000
38 -6.4663 1.00000
39 -6.3730 1.00000
40 -6.3640 1.00000
41 -6.3612 1.00000
42 -6.3366 1.00000
43 -6.3324 1.00000
44 -6.2309 1.00000
45 -6.2228 1.00000
46 -6.2120 1.00000
47 -6.1738 1.00000
48 -6.1209 1.00000
49 -6.1148 1.00000
50 -6.0529 1.00000
51 -6.0510 1.00000
52 -6.0342 1.00000
53 -6.0206 1.00000
54 -6.0113 1.00000
55 -5.9959 1.00000
56 -5.9890 1.00000
57 -5.9728 1.00000
58 -5.9621 1.00000
59 -5.9589 1.00000
60 -5.9539 1.00000
61 -5.9490 1.00000
62 -5.9455 1.00000
63 -5.9415 1.00000
64 -5.9049 1.00000
65 -5.8606 1.00000
66 -5.8494 1.00000
67 -5.7904 1.00000
68 -5.7846 1.00000
69 -5.7328 1.00000
70 -5.7004 1.00000
71 -5.6895 1.00000
72 -5.6165 1.00000
73 -5.6129 1.00000
74 -5.5996 1.00000
75 -5.5961 1.00000
76 -5.5327 1.00000
77 -5.5317 1.00000
78 -5.4464 1.00000
79 -5.4096 1.00000
80 -5.3792 1.00000
81 -5.2966 1.00000
82 -5.2812 1.00000
83 -5.2331 1.00000
84 -5.2310 1.00000
85 -5.1868 1.00000
86 -5.1729 1.00000
87 -5.1541 1.00000
88 -5.0814 1.00000
89 -5.0730 1.00000
90 -5.0596 1.00000
91 -5.0552 1.00000
92 -5.0145 1.00000
93 -5.0119 1.00000
94 -4.9915 1.00000
95 -4.9771 1.00000
96 -4.9469 1.00000
97 -4.8907 1.00000
98 -4.8877 1.00000
99 -4.8327 1.00000
100 -4.8255 1.00000
101 -4.7855 1.00000
102 -4.7814 1.00000
103 -4.7634 1.00000
104 -4.7511 1.00000
105 -4.7449 1.00000
106 -4.7117 1.00000
107 -4.7075 1.00000
108 -4.6339 1.00000
109 -4.6295 1.00000
110 -4.6059 1.00000
111 -4.5889 1.00000
112 -4.5639 1.00000
113 -4.5613 1.00000
114 -4.5144 1.00000
115 -4.5097 1.00000
116 -4.4801 1.00000
117 -4.3951 1.00000
118 -4.3745 1.00000
119 -4.3699 1.00000
120 -4.3339 1.00000
121 -4.3276 1.00000
122 -4.2770 1.00000
123 -4.2646 1.00000
124 -4.2239 1.00000
125 -4.1828 1.00000
126 -4.1710 1.00000
127 -4.1652 1.00000
128 -4.1570 1.00000
129 -4.1430 1.00000
130 -4.1110 1.00000
131 -4.0758 1.00000
132 -4.0653 1.00000
133 -4.0594 1.00000
134 -4.0507 1.00000
135 -4.0398 1.00000
136 -4.0102 1.00000
137 -3.9956 1.00000
138 -3.9853 1.00000
139 -3.9721 1.00000
140 -3.9550 1.00000
141 -3.9428 1.00000
142 -3.9334 1.00000
143 -3.9083 1.00000
144 -3.8890 1.00000
145 -3.8564 1.00000
146 -3.8020 1.00000
147 -3.7753 1.00000
148 -3.7660 1.00000
149 -3.7529 1.00000
150 -3.7489 1.00000
151 -3.7423 1.00000
152 -3.7295 1.00000
153 -3.7183 1.00000
154 -3.6792 1.00000
155 -3.6730 1.00000
156 -3.6560 1.00000
157 -3.6329 1.00000
158 -3.6269 1.00000
159 -3.6024 1.00000
160 -3.5945 1.00000
161 -3.5605 1.00000
162 -3.5498 1.00000
163 -3.5461 1.00000
164 -3.5389 1.00000
165 -3.5328 1.00000
166 -3.5217 1.00000
167 -3.4998 1.00000
168 -3.4868 1.00000
169 -3.4828 1.00000
170 -3.4366 1.00000
171 -3.4253 1.00000
172 -3.4207 1.00000
173 -3.4074 1.00000
174 -3.3941 1.00000
175 -3.3876 1.00000
176 -3.3794 1.00000
177 -3.3611 1.00000
178 -3.3536 1.00000
179 -3.3480 1.00000
180 -3.3317 1.00000
181 -3.3072 1.00000
182 -3.2751 1.00000
183 -3.2633 1.00000
184 -3.2499 1.00000
185 -3.2431 1.00000
186 -3.2296 1.00000
187 -3.2233 1.00000
188 -3.2103 1.00000
189 -3.1993 1.00000
190 -3.1904 1.00000
191 -3.1852 1.00000
192 -3.1825 1.00000
193 -3.1668 1.00000
194 -3.1608 1.00000
195 -3.1542 1.00000
196 -3.1495 1.00000
197 -3.1009 1.00000
198 -3.0830 1.00000
199 -3.0546 1.00000
200 -3.0038 1.00000
201 -2.9834 1.00000
202 -2.9443 1.00000
203 -2.9080 1.00000
204 -2.8930 1.00000
205 -2.8875 1.00000
206 -2.8804 1.00000
207 -2.8634 1.00000
208 -2.8455 1.00000
209 -2.7853 1.00000
210 -2.7711 1.00000
211 -2.7680 1.00000
212 -2.7618 1.00000
213 -2.7481 1.00000
214 -2.7349 1.00000
215 -2.6100 1.00000
216 -2.6015 1.00000
217 -2.5954 1.00000
218 -2.5910 1.00000
219 -2.5742 1.00000
220 -2.5413 1.00000
221 -2.4458 1.00000
222 -2.4370 1.00000
223 -2.4310 1.00000
224 -2.4271 1.00000
225 -2.4220 1.00000
226 -2.4188 1.00000
227 -2.4151 1.00000
228 -2.4107 1.00000
229 -2.3939 1.00000
230 -2.3907 1.00000
231 -2.3731 1.00000
232 -2.3568 1.00000
233 -2.3409 1.00000
234 -2.3293 1.00000
235 -2.3177 1.00000
236 -2.3079 1.00000
237 -2.2540 1.00000
238 -2.2242 1.00000
239 -2.2202 1.00000
240 -2.2049 1.00000
241 -2.2022 1.00000
242 -2.1659 1.00000
243 -2.1550 1.00000
244 -2.1128 1.00000
245 -2.0713 1.00000
246 -2.0422 1.00000
247 -2.0183 1.00000
248 -1.9906 1.00000
249 -1.9749 1.00000
250 -1.9670 1.00000
251 -1.9478 1.00000
252 -1.9339 1.00000
253 -1.8608 1.00000
254 -1.8413 1.00000
255 -1.8353 1.00000
256 -1.7999 1.00000
257 -1.7642 1.00000
258 -1.7585 1.00000
259 -1.6657 1.00000
260 -1.6532 1.00000
261 -1.6478 1.00000
262 -1.6311 1.00000
263 -1.6185 1.00000
264 -1.6102 1.00000
265 -1.6018 1.00000
266 -1.5645 1.00000
267 -1.5503 1.00000
268 -1.4854 1.00000
269 -1.4619 1.00000
270 -1.4476 1.00000
271 -1.4420 1.00000
272 -1.4354 1.00000
273 -1.4268 1.00000
274 -1.3945 1.00000
275 -1.3732 1.00000
276 -1.3682 1.00000
277 -1.3610 1.00000
278 -1.3553 1.00000
279 -1.3499 1.00000
280 -1.3389 1.00000
281 -1.3209 1.00000
282 -1.3130 1.00000
283 -1.2929 1.00000
284 -1.2683 1.00000
285 -1.2608 1.00000
286 -1.2303 1.00000
287 -1.2276 1.00000
288 -1.2004 1.00000
289 -1.1874 1.00000
290 -1.1584 1.00000
291 -1.1481 1.00000
292 -1.1059 1.00000
293 -1.0916 1.00000
294 -1.0909 1.00000
295 -1.0861 1.00000
296 -1.0778 1.00000
297 -1.0403 1.00000
298 -0.9300 1.00000
299 -0.9255 1.00000
300 -0.8832 1.00000
301 -0.8757 1.00000
302 -0.8629 1.00000
303 -0.8611 1.00000
304 -0.8265 1.00000
305 -0.8150 1.00000
306 -0.7973 1.00000
307 -0.7591 1.00000
308 -0.7494 1.00000
309 -0.7313 1.00000
310 -0.7032 1.00000
311 -0.6861 1.00000
312 -0.6801 1.00000
313 -0.6697 1.00000
314 -0.6330 1.00000
315 -0.6216 1.00000
316 -0.6173 1.00000
317 -0.5792 1.00000
318 -0.5675 1.00000
319 -0.5604 1.00000
320 -0.5455 1.00000
321 -0.5059 1.00000
322 -0.4962 1.00000
323 -0.4667 1.00000
324 -0.4628 1.00000
325 -0.4456 1.00000
326 -0.4395 1.00000
327 -0.4344 1.00000
328 -0.4247 1.00001
329 -0.4194 1.00002
330 -0.3905 1.00047
331 -0.3834 1.00093
332 -0.3758 1.00180
333 -0.3723 1.00243
334 -0.3713 1.00263
335 -0.3588 1.00664
336 -0.3437 1.01622
337 -0.2667 0.67684
338 -0.2478 0.36422
339 -0.2440 0.30391
340 -0.2398 0.24181
341 -0.1899 -0.03423
342 -0.1836 -0.02993
343 -0.1788 -0.02574
344 -0.1749 -0.02209
345 -0.1699 -0.01767
346 -0.1688 -0.01672
347 -0.1413 -0.00277
348 -0.1391 -0.00233
349 -0.0211 -0.00000
350 0.0203 -0.00000
351 0.0228 -0.00000
352 0.0484 -0.00000
353 0.0516 -0.00000
354 0.0777 -0.00000
355 0.0821 -0.00000
356 0.0931 -0.00000
357 0.2948 -0.00000
358 0.3992 -0.00000
359 0.4182 -0.00000
360 0.4223 -0.00000
361 0.5192 -0.00000
362 0.5615 -0.00000
363 0.5985 -0.00000
364 0.6123 -0.00000
365 0.6684 -0.00000
366 1.2356 0.00000
367 1.3560 0.00000
368 1.3637 0.00000
369 1.4479 0.00000
370 1.5210 0.00000
371 1.6247 0.00000
372 1.6491 0.00000
373 1.7250 0.00000
374 1.7296 0.00000
375 1.8312 0.00000
376 1.8695 0.00000
377 1.9452 0.00000
378 2.0678 0.00000
379 2.0751 0.00000
380 2.2457 0.00000
381 2.2570 0.00000
382 2.6927 0.00000
383 2.7268 0.00000
384 2.7493 0.00000
385 2.7931 0.00000
386 2.9567 0.00000
387 3.0341 0.00000
388 3.2732 0.00000
389 3.2771 0.00000
390 3.3126 0.00000
391 3.3327 0.00000
392 3.7109 0.00000
393 3.7821 0.00000
394 3.9081 0.00000
395 3.9378 0.00000
396 3.9979 0.00000
397 4.0564 0.00000
398 4.0785 0.00000
399 4.1969 0.00000
400 4.2243 0.00000
401 4.7615 0.00000
402 5.0002 0.00000
403 5.0079 0.00000
404 5.0770 0.00000
405 5.1793 0.00000
406 5.2324 0.00000
407 5.3140 0.00000
408 5.3713 0.00000
409 5.3885 0.00000
410 5.4051 0.00000
411 5.4574 0.00000
412 5.5085 0.00000
413 5.6299 0.00000
414 5.6954 0.00000
415 5.7247 0.00000
416 5.7906 0.00000
417 5.8673 0.00000
418 5.8926 0.00000
419 5.9296 0.00000
420 5.9399 0.00000
421 5.9420 0.00000
422 5.9614 0.00000
423 6.0050 0.00000
424 6.0275 0.00000
425 6.0351 0.00000
426 6.0882 0.00000
427 6.1890 0.00000
428 6.2897 0.00000
429 6.3857 0.00000
430 6.4805 0.00000
431 6.5492 0.00000
432 6.5978 0.00000
433 6.6388 0.00000
434 6.6573 0.00000
435 6.7010 0.00000
436 6.7228 0.00000
437 6.7453 0.00000
438 6.8018 0.00000
439 6.8188 0.00000
440 6.8636 0.00000
441 6.9174 0.00000
442 6.9295 0.00000
443 7.0172 0.00000
444 7.0669 0.00000
445 7.1162 0.00000
446 7.1758 0.00000
447 7.2924 0.00000
448 7.7237 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6090 1.00000
2 -21.5907 1.00000
3 -21.0761 1.00000
4 -20.2968 1.00000
5 -11.2007 1.00000
6 -10.4301 1.00000
7 -9.6166 1.00000
8 -8.9688 1.00000
9 -8.9371 1.00000
10 -8.3269 1.00000
11 -8.3263 1.00000
12 -8.2596 1.00000
13 -7.6258 1.00000
14 -7.4405 1.00000
15 -7.4363 1.00000
16 -7.3086 1.00000
17 -7.2537 1.00000
18 -7.1236 1.00000
19 -7.1055 1.00000
20 -7.1029 1.00000
21 -7.0953 1.00000
22 -7.0527 1.00000
23 -6.9215 1.00000
24 -6.9173 1.00000
25 -6.8753 1.00000
26 -6.8500 1.00000
27 -6.7621 1.00000
28 -6.7607 1.00000
29 -6.7216 1.00000
30 -6.6969 1.00000
31 -6.6953 1.00000
32 -6.5955 1.00000
33 -6.5897 1.00000
34 -6.5702 1.00000
35 -6.5426 1.00000
36 -6.4810 1.00000
37 -6.4796 1.00000
38 -6.4651 1.00000
39 -6.3757 1.00000
40 -6.3617 1.00000
41 -6.3606 1.00000
42 -6.3360 1.00000
43 -6.3332 1.00000
44 -6.2290 1.00000
45 -6.2232 1.00000
46 -6.2097 1.00000
47 -6.1723 1.00000
48 -6.1288 1.00000
49 -6.1132 1.00000
50 -6.0615 1.00000
51 -6.0514 1.00000
52 -6.0322 1.00000
53 -6.0215 1.00000
54 -6.0079 1.00000
55 -5.9955 1.00000
56 -5.9905 1.00000
57 -5.9770 1.00000
58 -5.9615 1.00000
59 -5.9593 1.00000
60 -5.9562 1.00000
61 -5.9448 1.00000
62 -5.9430 1.00000
63 -5.9404 1.00000
64 -5.8877 1.00000
65 -5.8624 1.00000
66 -5.8591 1.00000
67 -5.7917 1.00000
68 -5.7869 1.00000
69 -5.7275 1.00000
70 -5.7072 1.00000
71 -5.6885 1.00000
72 -5.6239 1.00000
73 -5.6101 1.00000
74 -5.6001 1.00000
75 -5.5984 1.00000
76 -5.5340 1.00000
77 -5.5317 1.00000
78 -5.4542 1.00000
79 -5.4091 1.00000
80 -5.3742 1.00000
81 -5.2931 1.00000
82 -5.2784 1.00000
83 -5.2349 1.00000
84 -5.2295 1.00000
85 -5.1856 1.00000
86 -5.1798 1.00000
87 -5.1487 1.00000
88 -5.0815 1.00000
89 -5.0743 1.00000
90 -5.0577 1.00000
91 -5.0523 1.00000
92 -5.0143 1.00000
93 -5.0112 1.00000
94 -4.9885 1.00000
95 -4.9820 1.00000
96 -4.9433 1.00000
97 -4.8917 1.00000
98 -4.8873 1.00000
99 -4.8331 1.00000
100 -4.8273 1.00000
101 -4.7838 1.00000
102 -4.7817 1.00000
103 -4.7595 1.00000
104 -4.7499 1.00000
105 -4.7489 1.00000
106 -4.7090 1.00000
107 -4.7064 1.00000
108 -4.6331 1.00000
109 -4.6286 1.00000
110 -4.6003 1.00000
111 -4.5947 1.00000
112 -4.5689 1.00000
113 -4.5611 1.00000
114 -4.5134 1.00000
115 -4.5106 1.00000
116 -4.4808 1.00000
117 -4.3862 1.00000
118 -4.3749 1.00000
119 -4.3728 1.00000
120 -4.3358 1.00000
121 -4.3291 1.00000
122 -4.2794 1.00000
123 -4.2658 1.00000
124 -4.2293 1.00000
125 -4.1829 1.00000
126 -4.1739 1.00000
127 -4.1681 1.00000
128 -4.1440 1.00000
129 -4.1372 1.00000
130 -4.1130 1.00000
131 -4.0792 1.00000
132 -4.0617 1.00000
133 -4.0595 1.00000
134 -4.0517 1.00000
135 -4.0459 1.00000
136 -4.0191 1.00000
137 -3.9941 1.00000
138 -3.9838 1.00000
139 -3.9713 1.00000
140 -3.9495 1.00000
141 -3.9402 1.00000
142 -3.9299 1.00000
143 -3.9000 1.00000
144 -3.8795 1.00000
145 -3.8576 1.00000
146 -3.8067 1.00000
147 -3.7731 1.00000
148 -3.7640 1.00000
149 -3.7602 1.00000
150 -3.7508 1.00000
151 -3.7434 1.00000
152 -3.7340 1.00000
153 -3.7138 1.00000
154 -3.6737 1.00000
155 -3.6703 1.00000
156 -3.6545 1.00000
157 -3.6305 1.00000
158 -3.6236 1.00000
159 -3.6060 1.00000
160 -3.5945 1.00000
161 -3.5614 1.00000
162 -3.5490 1.00000
163 -3.5446 1.00000
164 -3.5410 1.00000
165 -3.5291 1.00000
166 -3.5173 1.00000
167 -3.5019 1.00000
168 -3.4885 1.00000
169 -3.4837 1.00000
170 -3.4308 1.00000
171 -3.4282 1.00000
172 -3.4213 1.00000
173 -3.4008 1.00000
174 -3.3956 1.00000
175 -3.3858 1.00000
176 -3.3762 1.00000
177 -3.3629 1.00000
178 -3.3507 1.00000
179 -3.3458 1.00000
180 -3.3321 1.00000
181 -3.2958 1.00000
182 -3.2789 1.00000
183 -3.2633 1.00000
184 -3.2559 1.00000
185 -3.2440 1.00000
186 -3.2299 1.00000
187 -3.2166 1.00000
188 -3.2077 1.00000
189 -3.2009 1.00000
190 -3.1909 1.00000
191 -3.1872 1.00000
192 -3.1838 1.00000
193 -3.1742 1.00000
194 -3.1582 1.00000
195 -3.1506 1.00000
196 -3.1415 1.00000
197 -3.1097 1.00000
198 -3.0929 1.00000
199 -3.0829 1.00000
200 -2.9909 1.00000
201 -2.9818 1.00000
202 -2.9661 1.00000
203 -2.9041 1.00000
204 -2.8997 1.00000
205 -2.8875 1.00000
206 -2.8774 1.00000
207 -2.8682 1.00000
208 -2.8446 1.00000
209 -2.8121 1.00000
210 -2.7724 1.00000
211 -2.7675 1.00000
212 -2.7594 1.00000
213 -2.7503 1.00000
214 -2.7019 1.00000
215 -2.6152 1.00000
216 -2.6009 1.00000
217 -2.5954 1.00000
218 -2.5897 1.00000
219 -2.5854 1.00000
220 -2.5435 1.00000
221 -2.4443 1.00000
222 -2.4359 1.00000
223 -2.4326 1.00000
224 -2.4270 1.00000
225 -2.4241 1.00000
226 -2.4191 1.00000
227 -2.4143 1.00000
228 -2.4125 1.00000
229 -2.4005 1.00000
230 -2.3910 1.00000
231 -2.3701 1.00000
232 -2.3558 1.00000
233 -2.3477 1.00000
234 -2.3235 1.00000
235 -2.3146 1.00000
236 -2.2978 1.00000
237 -2.2629 1.00000
238 -2.2225 1.00000
239 -2.2175 1.00000
240 -2.2111 1.00000
241 -2.2051 1.00000
242 -2.1647 1.00000
243 -2.1502 1.00000
244 -2.0968 1.00000
245 -2.0563 1.00000
246 -2.0389 1.00000
247 -2.0127 1.00000
248 -1.9989 1.00000
249 -1.9810 1.00000
250 -1.9618 1.00000
251 -1.9474 1.00000
252 -1.9379 1.00000
253 -1.8613 1.00000
254 -1.8488 1.00000
255 -1.8316 1.00000
256 -1.8215 1.00000
257 -1.7626 1.00000
258 -1.7570 1.00000
259 -1.6699 1.00000
260 -1.6553 1.00000
261 -1.6489 1.00000
262 -1.6300 1.00000
263 -1.6178 1.00000
264 -1.6097 1.00000
265 -1.5972 1.00000
266 -1.5648 1.00000
267 -1.5443 1.00000
268 -1.4762 1.00000
269 -1.4670 1.00000
270 -1.4468 1.00000
271 -1.4395 1.00000
272 -1.4308 1.00000
273 -1.4240 1.00000
274 -1.3917 1.00000
275 -1.3874 1.00000
276 -1.3660 1.00000
277 -1.3588 1.00000
278 -1.3570 1.00000
279 -1.3507 1.00000
280 -1.3406 1.00000
281 -1.3190 1.00000
282 -1.3148 1.00000
283 -1.2912 1.00000
284 -1.2846 1.00000
285 -1.2560 1.00000
286 -1.2357 1.00000
287 -1.2271 1.00000
288 -1.1984 1.00000
289 -1.1927 1.00000
290 -1.1571 1.00000
291 -1.1482 1.00000
292 -1.1074 1.00000
293 -1.0913 1.00000
294 -1.0907 1.00000
295 -1.0813 1.00000
296 -1.0745 1.00000
297 -1.0528 1.00000
298 -0.9309 1.00000
299 -0.9231 1.00000
300 -0.8866 1.00000
301 -0.8760 1.00000
302 -0.8662 1.00000
303 -0.8539 1.00000
304 -0.8184 1.00000
305 -0.8147 1.00000
306 -0.7961 1.00000
307 -0.7582 1.00000
308 -0.7493 1.00000
309 -0.7340 1.00000
310 -0.6924 1.00000
311 -0.6876 1.00000
312 -0.6784 1.00000
313 -0.6669 1.00000
314 -0.6331 1.00000
315 -0.6204 1.00000
316 -0.6156 1.00000
317 -0.5810 1.00000
318 -0.5641 1.00000
319 -0.5624 1.00000
320 -0.5452 1.00000
321 -0.5056 1.00000
322 -0.4957 1.00000
323 -0.4708 1.00000
324 -0.4661 1.00000
325 -0.4419 1.00000
326 -0.4397 1.00000
327 -0.4337 1.00000
328 -0.4249 1.00001
329 -0.4163 1.00003
330 -0.3920 1.00041
331 -0.3842 1.00086
332 -0.3780 1.00150
333 -0.3739 1.00213
334 -0.3626 1.00508
335 -0.3569 1.00751
336 -0.3423 1.01738
337 -0.2671 0.68329
338 -0.2485 0.37522
339 -0.2442 0.30802
340 -0.2394 0.23593
341 -0.1910 -0.03468
342 -0.1841 -0.03033
343 -0.1801 -0.02688
344 -0.1750 -0.02217
345 -0.1734 -0.02075
346 -0.1670 -0.01525
347 -0.1412 -0.00276
348 -0.1387 -0.00225
349 -0.0099 -0.00000
350 0.0083 -0.00000
351 0.0211 -0.00000
352 0.0513 -0.00000
353 0.0526 -0.00000
354 0.0794 -0.00000
355 0.0842 -0.00000
356 0.0935 -0.00000
357 0.2899 -0.00000
358 0.4006 -0.00000
359 0.4193 -0.00000
360 0.4216 -0.00000
361 0.5317 -0.00000
362 0.5519 -0.00000
363 0.6025 -0.00000
364 0.6157 -0.00000
365 0.6718 -0.00000
366 1.2372 0.00000
367 1.3572 0.00000
368 1.3608 0.00000
369 1.4553 0.00000
370 1.5244 0.00000
371 1.6242 0.00000
372 1.6555 0.00000
373 1.7266 0.00000
374 1.7279 0.00000
375 1.8006 0.00000
376 1.8718 0.00000
377 1.9688 0.00000
378 2.0553 0.00000
379 2.0742 0.00000
380 2.2390 0.00000
381 2.2526 0.00000
382 2.6989 0.00000
383 2.7291 0.00000
384 2.7479 0.00000
385 2.7907 0.00000
386 2.9482 0.00000
387 3.0292 0.00000
388 3.2745 0.00000
389 3.2754 0.00000
390 3.3005 0.00000
391 3.3371 0.00000
392 3.7354 0.00000
393 3.7484 0.00000
394 3.9163 0.00000
395 3.9384 0.00000
396 4.0029 0.00000
397 4.0517 0.00000
398 4.0717 0.00000
399 4.2097 0.00000
400 4.2201 0.00000
401 4.7973 0.00000
402 4.9981 0.00000
403 5.0100 0.00000
404 5.0776 0.00000
405 5.1571 0.00000
406 5.2186 0.00000
407 5.3068 0.00000
408 5.3545 0.00000
409 5.3853 0.00000
410 5.4202 0.00000
411 5.4601 0.00000
412 5.5004 0.00000
413 5.6668 0.00000
414 5.6855 0.00000
415 5.7231 0.00000
416 5.7604 0.00000
417 5.8798 0.00000
418 5.9043 0.00000
419 5.9194 0.00000
420 5.9418 0.00000
421 5.9441 0.00000
422 5.9516 0.00000
423 5.9804 0.00000
424 6.0300 0.00000
425 6.0590 0.00000
426 6.0802 0.00000
427 6.2237 0.00000
428 6.2549 0.00000
429 6.4354 0.00000
430 6.4966 0.00000
431 6.5447 0.00000
432 6.5685 0.00000
433 6.6173 0.00000
434 6.6770 0.00000
435 6.7012 0.00000
436 6.7344 0.00000
437 6.7472 0.00000
438 6.7772 0.00000
439 6.8137 0.00000
440 6.8543 0.00000
441 6.9167 0.00000
442 6.9461 0.00000
443 7.0575 0.00000
444 7.0934 0.00000
445 7.1270 0.00000
446 7.1571 0.00000
447 7.2589 0.00000
448 7.8953 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6090 1.00000
2 -21.5907 1.00000
3 -21.0761 1.00000
4 -20.2969 1.00000
5 -11.2007 1.00000
6 -10.4302 1.00000
7 -9.6168 1.00000
8 -8.9746 1.00000
9 -8.9313 1.00000
10 -8.3268 1.00000
11 -8.3262 1.00000
12 -8.2595 1.00000
13 -7.6262 1.00000
14 -7.4379 1.00000
15 -7.4355 1.00000
16 -7.3179 1.00000
17 -7.2444 1.00000
18 -7.1240 1.00000
19 -7.1068 1.00000
20 -7.1016 1.00000
21 -7.0999 1.00000
22 -7.0555 1.00000
23 -6.9267 1.00000
24 -6.9189 1.00000
25 -6.8649 1.00000
26 -6.8522 1.00000
27 -6.7616 1.00000
28 -6.7602 1.00000
29 -6.7220 1.00000
30 -6.6950 1.00000
31 -6.6943 1.00000
32 -6.5973 1.00000
33 -6.5917 1.00000
34 -6.5696 1.00000
35 -6.5417 1.00000
36 -6.4817 1.00000
37 -6.4789 1.00000
38 -6.4634 1.00000
39 -6.3729 1.00000
40 -6.3646 1.00000
41 -6.3611 1.00000
42 -6.3373 1.00000
43 -6.3342 1.00000
44 -6.2293 1.00000
45 -6.2258 1.00000
46 -6.2059 1.00000
47 -6.1644 1.00000
48 -6.1308 1.00000
49 -6.1136 1.00000
50 -6.0501 1.00000
51 -6.0477 1.00000
52 -6.0388 1.00000
53 -6.0229 1.00000
54 -6.0127 1.00000
55 -5.9991 1.00000
56 -5.9783 1.00000
57 -5.9702 1.00000
58 -5.9640 1.00000
59 -5.9600 1.00000
60 -5.9571 1.00000
61 -5.9474 1.00000
62 -5.9437 1.00000
63 -5.9413 1.00000
64 -5.9101 1.00000
65 -5.8660 1.00000
66 -5.8440 1.00000
67 -5.7935 1.00000
68 -5.7854 1.00000
69 -5.7275 1.00000
70 -5.7104 1.00000
71 -5.6891 1.00000
72 -5.6201 1.00000
73 -5.6102 1.00000
74 -5.6011 1.00000
75 -5.5950 1.00000
76 -5.5356 1.00000
77 -5.5345 1.00000
78 -5.4530 1.00000
79 -5.4070 1.00000
80 -5.3760 1.00000
81 -5.2946 1.00000
82 -5.2788 1.00000
83 -5.2326 1.00000
84 -5.2212 1.00000
85 -5.1812 1.00000
86 -5.1787 1.00000
87 -5.1572 1.00000
88 -5.0806 1.00000
89 -5.0734 1.00000
90 -5.0610 1.00000
91 -5.0480 1.00000
92 -5.0167 1.00000
93 -5.0112 1.00000
94 -4.9855 1.00000
95 -4.9809 1.00000
96 -4.9549 1.00000
97 -4.8919 1.00000
98 -4.8847 1.00000
99 -4.8325 1.00000
100 -4.8212 1.00000
101 -4.7847 1.00000
102 -4.7805 1.00000
103 -4.7599 1.00000
104 -4.7493 1.00000
105 -4.7455 1.00000
106 -4.7149 1.00000
107 -4.7103 1.00000
108 -4.6311 1.00000
109 -4.6293 1.00000
110 -4.6035 1.00000
111 -4.5976 1.00000
112 -4.5692 1.00000
113 -4.5551 1.00000
114 -4.5140 1.00000
115 -4.5104 1.00000
116 -4.4799 1.00000
117 -4.3894 1.00000
118 -4.3780 1.00000
119 -4.3744 1.00000
120 -4.3386 1.00000
121 -4.3264 1.00000
122 -4.2962 1.00000
123 -4.2566 1.00000
124 -4.2153 1.00000
125 -4.1786 1.00000
126 -4.1733 1.00000
127 -4.1600 1.00000
128 -4.1478 1.00000
129 -4.1318 1.00000
130 -4.1103 1.00000
131 -4.0755 1.00000
132 -4.0653 1.00000
133 -4.0603 1.00000
134 -4.0502 1.00000
135 -4.0443 1.00000
136 -4.0016 1.00000
137 -3.9899 1.00000
138 -3.9873 1.00000
139 -3.9809 1.00000
140 -3.9566 1.00000
141 -3.9461 1.00000
142 -3.9376 1.00000
143 -3.9098 1.00000
144 -3.8876 1.00000
145 -3.8598 1.00000
146 -3.7903 1.00000
147 -3.7643 1.00000
148 -3.7616 1.00000
149 -3.7557 1.00000
150 -3.7478 1.00000
151 -3.7434 1.00000
152 -3.7273 1.00000
153 -3.7086 1.00000
154 -3.6724 1.00000
155 -3.6715 1.00000
156 -3.6527 1.00000
157 -3.6353 1.00000
158 -3.6332 1.00000
159 -3.6063 1.00000
160 -3.5977 1.00000
161 -3.5669 1.00000
162 -3.5587 1.00000
163 -3.5488 1.00000
164 -3.5433 1.00000
165 -3.5351 1.00000
166 -3.5171 1.00000
167 -3.5090 1.00000
168 -3.5026 1.00000
169 -3.4877 1.00000
170 -3.4362 1.00000
171 -3.4283 1.00000
172 -3.4222 1.00000
173 -3.4067 1.00000
174 -3.3997 1.00000
175 -3.3890 1.00000
176 -3.3779 1.00000
177 -3.3698 1.00000
178 -3.3563 1.00000
179 -3.3468 1.00000
180 -3.3379 1.00000
181 -3.2992 1.00000
182 -3.2751 1.00000
183 -3.2625 1.00000
184 -3.2574 1.00000
185 -3.2362 1.00000
186 -3.2289 1.00000
187 -3.2178 1.00000
188 -3.2081 1.00000
189 -3.1944 1.00000
190 -3.1894 1.00000
191 -3.1746 1.00000
192 -3.1728 1.00000
193 -3.1669 1.00000
194 -3.1587 1.00000
195 -3.1526 1.00000
196 -3.1375 1.00000
197 -3.1093 1.00000
198 -3.0825 1.00000
199 -3.0668 1.00000
200 -2.9909 1.00000
201 -2.9797 1.00000
202 -2.9702 1.00000
203 -2.9002 1.00000
204 -2.8977 1.00000
205 -2.8863 1.00000
206 -2.8782 1.00000
207 -2.8705 1.00000
208 -2.8454 1.00000
209 -2.8022 1.00000
210 -2.7770 1.00000
211 -2.7722 1.00000
212 -2.7633 1.00000
213 -2.7505 1.00000
214 -2.7201 1.00000
215 -2.6149 1.00000
216 -2.6030 1.00000
217 -2.5957 1.00000
218 -2.5905 1.00000
219 -2.5713 1.00000
220 -2.5496 1.00000
221 -2.4486 1.00000
222 -2.4371 1.00000
223 -2.4346 1.00000
224 -2.4265 1.00000
225 -2.4229 1.00000
226 -2.4203 1.00000
227 -2.4123 1.00000
228 -2.4070 1.00000
229 -2.4006 1.00000
230 -2.3947 1.00000
231 -2.3683 1.00000
232 -2.3557 1.00000
233 -2.3481 1.00000
234 -2.3184 1.00000
235 -2.3148 1.00000
236 -2.2974 1.00000
237 -2.2595 1.00000
238 -2.2277 1.00000
239 -2.2195 1.00000
240 -2.2088 1.00000
241 -2.1878 1.00000
242 -2.1634 1.00000
243 -2.1452 1.00000
244 -2.1149 1.00000
245 -2.0547 1.00000
246 -2.0416 1.00000
247 -2.0077 1.00000
248 -2.0009 1.00000
249 -1.9703 1.00000
250 -1.9601 1.00000
251 -1.9547 1.00000
252 -1.9399 1.00000
253 -1.8566 1.00000
254 -1.8536 1.00000
255 -1.8252 1.00000
256 -1.8234 1.00000
257 -1.7593 1.00000
258 -1.7568 1.00000
259 -1.6712 1.00000
260 -1.6582 1.00000
261 -1.6531 1.00000
262 -1.6265 1.00000
263 -1.6261 1.00000
264 -1.6080 1.00000
265 -1.5969 1.00000
266 -1.5656 1.00000
267 -1.5376 1.00000
268 -1.4762 1.00000
269 -1.4572 1.00000
270 -1.4509 1.00000
271 -1.4446 1.00000
272 -1.4344 1.00000
273 -1.4299 1.00000
274 -1.3901 1.00000
275 -1.3853 1.00000
276 -1.3673 1.00000
277 -1.3588 1.00000
278 -1.3554 1.00000
279 -1.3441 1.00000
280 -1.3428 1.00000
281 -1.3171 1.00000
282 -1.3136 1.00000
283 -1.2963 1.00000
284 -1.2795 1.00000
285 -1.2542 1.00000
286 -1.2391 1.00000
287 -1.2236 1.00000
288 -1.2064 1.00000
289 -1.1858 1.00000
290 -1.1550 1.00000
291 -1.1502 1.00000
292 -1.1025 1.00000
293 -1.0926 1.00000
294 -1.0891 1.00000
295 -1.0828 1.00000
296 -1.0730 1.00000
297 -1.0545 1.00000
298 -0.9271 1.00000
299 -0.9200 1.00000
300 -0.9065 1.00000
301 -0.8763 1.00000
302 -0.8685 1.00000
303 -0.8592 1.00000
304 -0.8173 1.00000
305 -0.8144 1.00000
306 -0.7943 1.00000
307 -0.7601 1.00000
308 -0.7487 1.00000
309 -0.7305 1.00000
310 -0.6984 1.00000
311 -0.6850 1.00000
312 -0.6828 1.00000
313 -0.6613 1.00000
314 -0.6331 1.00000
315 -0.6214 1.00000
316 -0.6186 1.00000
317 -0.5783 1.00000
318 -0.5659 1.00000
319 -0.5613 1.00000
320 -0.5482 1.00000
321 -0.5094 1.00000
322 -0.4938 1.00000
323 -0.4665 1.00000
324 -0.4645 1.00000
325 -0.4474 1.00000
326 -0.4391 1.00000
327 -0.4354 1.00000
328 -0.4262 1.00001
329 -0.4209 1.00002
330 -0.3886 1.00057
331 -0.3810 1.00115
332 -0.3769 1.00165
333 -0.3731 1.00227
334 -0.3659 1.00398
335 -0.3504 1.01125
336 -0.3413 1.01824
337 -0.2592 0.55517
338 -0.2457 0.33054
339 -0.2410 0.25950
340 -0.2347 0.17389
341 -0.1856 -0.03153
342 -0.1814 -0.02809
343 -0.1756 -0.02272
344 -0.1720 -0.01949
345 -0.1693 -0.01711
346 -0.1667 -0.01500
347 -0.1404 -0.00258
348 -0.1390 -0.00231
349 0.0011 -0.00000
350 0.0155 -0.00000
351 0.0213 -0.00000
352 0.0437 -0.00000
353 0.0443 -0.00000
354 0.0745 -0.00000
355 0.0773 -0.00000
356 0.0934 -0.00000
357 0.2857 -0.00000
358 0.4060 -0.00000
359 0.4193 -0.00000
360 0.4212 -0.00000
361 0.5256 -0.00000
362 0.5501 -0.00000
363 0.6050 -0.00000
364 0.6090 -0.00000
365 0.6703 -0.00000
366 1.2339 0.00000
367 1.3570 0.00000
368 1.3631 0.00000
369 1.4451 0.00000
370 1.5168 0.00000
371 1.6215 0.00000
372 1.6687 0.00000
373 1.7240 0.00000
374 1.7280 0.00000
375 1.8059 0.00000
376 1.8823 0.00000
377 1.9747 0.00000
378 2.0517 0.00000
379 2.0682 0.00000
380 2.2364 0.00000
381 2.2497 0.00000
382 2.7042 0.00000
383 2.7344 0.00000
384 2.7520 0.00000
385 2.7749 0.00000
386 2.9310 0.00000
387 3.0394 0.00000
388 3.2745 0.00000
389 3.2787 0.00000
390 3.2993 0.00000
391 3.3367 0.00000
392 3.7257 0.00000
393 3.7675 0.00000
394 3.9041 0.00000
395 3.9459 0.00000
396 3.9964 0.00000
397 4.0478 0.00000
398 4.0621 0.00000
399 4.2111 0.00000
400 4.2254 0.00000
401 4.7637 0.00000
402 4.9976 0.00000
403 5.0096 0.00000
404 5.1009 0.00000
405 5.1769 0.00000
406 5.2327 0.00000
407 5.3142 0.00000
408 5.3570 0.00000
409 5.3946 0.00000
410 5.4051 0.00000
411 5.4292 0.00000
412 5.4799 0.00000
413 5.6703 0.00000
414 5.7145 0.00000
415 5.7433 0.00000
416 5.7975 0.00000
417 5.8616 0.00000
418 5.8956 0.00000
419 5.9054 0.00000
420 5.9377 0.00000
421 5.9476 0.00000
422 5.9532 0.00000
423 5.9715 0.00000
424 6.0013 0.00000
425 6.0509 0.00000
426 6.0964 0.00000
427 6.1639 0.00000
428 6.2737 0.00000
429 6.4527 0.00000
430 6.4986 0.00000
431 6.5561 0.00000
432 6.6016 0.00000
433 6.6276 0.00000
434 6.6778 0.00000
435 6.7019 0.00000
436 6.7294 0.00000
437 6.7471 0.00000
438 6.7731 0.00000
439 6.8353 0.00000
440 6.8783 0.00000
441 6.9017 0.00000
442 6.9730 0.00000
443 6.9993 0.00000
444 7.0962 0.00000
445 7.1398 0.00000
446 7.2591 0.00000
447 7.3113 0.00000
448 7.7260 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6090 1.00000
2 -21.5908 1.00000
3 -21.0762 1.00000
4 -20.2969 1.00000
5 -11.2006 1.00000
6 -10.4301 1.00000
7 -9.1592 1.00000
8 -9.1515 1.00000
9 -9.1478 1.00000
10 -8.9663 1.00000
11 -7.8295 1.00000
12 -7.8116 1.00000
13 -7.8058 1.00000
14 -7.4582 1.00000
15 -7.4534 1.00000
16 -7.4523 1.00000
17 -7.2062 1.00000
18 -6.9917 1.00000
19 -6.9844 1.00000
20 -6.9818 1.00000
21 -6.9762 1.00000
22 -6.9731 1.00000
23 -6.9697 1.00000
24 -6.8701 1.00000
25 -6.7067 1.00000
26 -6.6981 1.00000
27 -6.6870 1.00000
28 -6.6773 1.00000
29 -6.6755 1.00000
30 -6.6692 1.00000
31 -6.6200 1.00000
32 -6.6179 1.00000
33 -6.6166 1.00000
34 -6.6128 1.00000
35 -6.6106 1.00000
36 -6.6089 1.00000
37 -6.5492 1.00000
38 -6.4808 1.00000
39 -6.4758 1.00000
40 -6.4683 1.00000
41 -6.4652 1.00000
42 -6.4629 1.00000
43 -6.4598 1.00000
44 -6.4199 1.00000
45 -6.4159 1.00000
46 -6.4110 1.00000
47 -6.1777 1.00000
48 -6.1734 1.00000
49 -6.1708 1.00000
50 -6.1683 1.00000
51 -6.1668 1.00000
52 -6.1657 1.00000
53 -6.0558 1.00000
54 -6.0440 1.00000
55 -6.0407 1.00000
56 -6.0190 1.00000
57 -5.9894 1.00000
58 -5.9748 1.00000
59 -5.9722 1.00000
60 -5.9682 1.00000
61 -5.9648 1.00000
62 -5.8808 1.00000
63 -5.7143 1.00000
64 -5.6936 1.00000
65 -5.6890 1.00000
66 -5.6728 1.00000
67 -5.6697 1.00000
68 -5.6661 1.00000
69 -5.6637 1.00000
70 -5.6598 1.00000
71 -5.6537 1.00000
72 -5.6396 1.00000
73 -5.6281 1.00000
74 -5.6237 1.00000
75 -5.5497 1.00000
76 -5.5380 1.00000
77 -5.5268 1.00000
78 -5.5235 1.00000
79 -5.5217 1.00000
80 -5.5198 1.00000
81 -5.4395 1.00000
82 -5.4023 1.00000
83 -5.3968 1.00000
84 -5.3431 1.00000
85 -5.1884 1.00000
86 -5.1832 1.00000
87 -5.1719 1.00000
88 -5.0657 1.00000
89 -5.0585 1.00000
90 -5.0531 1.00000
91 -5.0490 1.00000
92 -5.0468 1.00000
93 -5.0388 1.00000
94 -5.0276 1.00000
95 -5.0269 1.00000
96 -5.0221 1.00000
97 -5.0132 1.00000
98 -4.9997 1.00000
99 -4.9053 1.00000
100 -4.9049 1.00000
101 -4.9016 1.00000
102 -4.7965 1.00000
103 -4.7184 1.00000
104 -4.7162 1.00000
105 -4.7040 1.00000
106 -4.7022 1.00000
107 -4.6967 1.00000
108 -4.6917 1.00000
109 -4.6818 1.00000
110 -4.5646 1.00000
111 -4.5549 1.00000
112 -4.5524 1.00000
113 -4.4665 1.00000
114 -4.4378 1.00000
115 -4.4316 1.00000
116 -4.3574 1.00000
117 -4.3448 1.00000
118 -4.3364 1.00000
119 -4.3322 1.00000
120 -4.3236 1.00000
121 -4.3183 1.00000
122 -4.3156 1.00000
123 -4.3138 1.00000
124 -4.3096 1.00000
125 -4.3052 1.00000
126 -4.3016 1.00000
127 -4.2952 1.00000
128 -4.1793 1.00000
129 -4.0862 1.00000
130 -4.0338 1.00000
131 -4.0221 1.00000
132 -4.0193 1.00000
133 -3.9996 1.00000
134 -3.9960 1.00000
135 -3.9928 1.00000
136 -3.9867 1.00000
137 -3.9452 1.00000
138 -3.9413 1.00000
139 -3.9251 1.00000
140 -3.8719 1.00000
141 -3.8615 1.00000
142 -3.8544 1.00000
143 -3.8462 1.00000
144 -3.8440 1.00000
145 -3.8388 1.00000
146 -3.8170 1.00000
147 -3.7619 1.00000
148 -3.7552 1.00000
149 -3.7498 1.00000
150 -3.7475 1.00000
151 -3.7441 1.00000
152 -3.7402 1.00000
153 -3.7350 1.00000
154 -3.7132 1.00000
155 -3.7019 1.00000
156 -3.6855 1.00000
157 -3.6822 1.00000
158 -3.6697 1.00000
159 -3.6562 1.00000
160 -3.6526 1.00000
161 -3.6248 1.00000
162 -3.6080 1.00000
163 -3.5998 1.00000
164 -3.5552 1.00000
165 -3.5409 1.00000
166 -3.5329 1.00000
167 -3.5027 1.00000
168 -3.4704 1.00000
169 -3.4664 1.00000
170 -3.4632 1.00000
171 -3.4601 1.00000
172 -3.4537 1.00000
173 -3.4493 1.00000
174 -3.4466 1.00000
175 -3.4421 1.00000
176 -3.4221 1.00000
177 -3.4144 1.00000
178 -3.4069 1.00000
179 -3.3948 1.00000
180 -3.3717 1.00000
181 -3.3698 1.00000
182 -3.3625 1.00000
183 -3.3191 1.00000
184 -3.3137 1.00000
185 -3.3052 1.00000
186 -3.2901 1.00000
187 -3.2822 1.00000
188 -3.2689 1.00000
189 -3.2328 1.00000
190 -3.2105 1.00000
191 -3.1884 1.00000
192 -3.1382 1.00000
193 -3.1375 1.00000
194 -3.1285 1.00000
195 -3.1239 1.00000
196 -3.0835 1.00000
197 -3.0260 1.00000
198 -3.0241 1.00000
199 -3.0185 1.00000
200 -3.0104 1.00000
201 -2.9934 1.00000
202 -2.9695 1.00000
203 -2.9439 1.00000
204 -2.9406 1.00000
205 -2.8930 1.00000
206 -2.8661 1.00000
207 -2.8388 1.00000
208 -2.8340 1.00000
209 -2.8006 1.00000
210 -2.7433 1.00000
211 -2.7258 1.00000
212 -2.7130 1.00000
213 -2.4752 1.00000
214 -2.4685 1.00000
215 -2.4606 1.00000
216 -2.3972 1.00000
217 -2.3873 1.00000
218 -2.3805 1.00000
219 -2.3791 1.00000
220 -2.3759 1.00000
221 -2.3730 1.00000
222 -2.3530 1.00000
223 -2.3414 1.00000
224 -2.3362 1.00000
225 -2.3325 1.00000
226 -2.2926 1.00000
227 -2.2835 1.00000
228 -2.2739 1.00000
229 -2.2597 1.00000
230 -2.2366 1.00000
231 -2.2289 1.00000
232 -2.2244 1.00000
233 -2.2193 1.00000
234 -2.2164 1.00000
235 -2.2099 1.00000
236 -2.1940 1.00000
237 -2.1818 1.00000
238 -2.1759 1.00000
239 -2.1103 1.00000
240 -2.1053 1.00000
241 -2.0993 1.00000
242 -2.0920 1.00000
243 -2.0812 1.00000
244 -2.0777 1.00000
245 -2.0688 1.00000
246 -2.0334 1.00000
247 -1.9828 1.00000
248 -1.9618 1.00000
249 -1.9561 1.00000
250 -1.9500 1.00000
251 -1.9464 1.00000
252 -1.9312 1.00000
253 -1.9259 1.00000
254 -1.9206 1.00000
255 -1.9095 1.00000
256 -1.8982 1.00000
257 -1.8731 1.00000
258 -1.8618 1.00000
259 -1.8575 1.00000
260 -1.8472 1.00000
261 -1.8081 1.00000
262 -1.6307 1.00000
263 -1.6078 1.00000
264 -1.5481 1.00000
265 -1.5174 1.00000
266 -1.5049 1.00000
267 -1.4916 1.00000
268 -1.4584 1.00000
269 -1.4539 1.00000
270 -1.4479 1.00000
271 -1.4430 1.00000
272 -1.4365 1.00000
273 -1.4216 1.00000
274 -1.3489 1.00000
275 -1.3368 1.00000
276 -1.3250 1.00000
277 -1.2468 1.00000
278 -1.2371 1.00000
279 -1.2358 1.00000
280 -1.2343 1.00000
281 -1.2313 1.00000
282 -1.2251 1.00000
283 -1.2178 1.00000
284 -1.2000 1.00000
285 -1.1751 1.00000
286 -1.1160 1.00000
287 -1.1032 1.00000
288 -1.0867 1.00000
289 -1.0806 1.00000
290 -1.0781 1.00000
291 -1.0740 1.00000
292 -1.0667 1.00000
293 -1.0649 1.00000
294 -1.0608 1.00000
295 -1.0571 1.00000
296 -1.0444 1.00000
297 -1.0357 1.00000
298 -1.0332 1.00000
299 -1.0268 1.00000
300 -1.0195 1.00000
301 -0.9717 1.00000
302 -0.9453 1.00000
303 -0.9154 1.00000
304 -0.8550 1.00000
305 -0.7841 1.00000
306 -0.7793 1.00000
307 -0.7747 1.00000
308 -0.7702 1.00000
309 -0.7602 1.00000
310 -0.7558 1.00000
311 -0.6678 1.00000
312 -0.6630 1.00000
313 -0.6597 1.00000
314 -0.5929 1.00000
315 -0.5862 1.00000
316 -0.5851 1.00000
317 -0.5816 1.00000
318 -0.5720 1.00000
319 -0.5645 1.00000
320 -0.5540 1.00000
321 -0.5510 1.00000
322 -0.5393 1.00000
323 -0.4986 1.00000
324 -0.4850 1.00000
325 -0.4825 1.00000
326 -0.4817 1.00000
327 -0.4763 1.00000
328 -0.4739 1.00000
329 -0.4438 1.00000
330 -0.4376 1.00000
331 -0.4351 1.00000
332 -0.4274 1.00001
333 -0.4267 1.00001
334 -0.4229 1.00001
335 -0.4162 1.00003
336 -0.4137 1.00004
337 -0.4091 1.00007
338 -0.4052 1.00010
339 -0.4006 1.00017
340 -0.3873 1.00065
341 -0.3793 1.00133
342 -0.3673 1.00357
343 -0.3150 1.03514
344 -0.1428 -0.00312
345 -0.1416 -0.00285
346 -0.1362 -0.00184
347 -0.1344 -0.00157
348 -0.1283 -0.00091
349 -0.1213 -0.00047
350 -0.0929 -0.00002
351 -0.0881 -0.00001
352 -0.0831 -0.00001
353 0.1926 -0.00000
354 0.1960 -0.00000
355 0.2048 -0.00000
356 0.2090 -0.00000
357 0.2123 -0.00000
358 0.2143 -0.00000
359 0.4237 -0.00000
360 0.4274 -0.00000
361 0.4350 -0.00000
362 0.4386 -0.00000
363 0.4412 -0.00000
364 0.4440 -0.00000
365 0.5432 -0.00000
366 0.5776 -0.00000
367 0.5914 -0.00000
368 0.9602 -0.00000
369 0.9921 -0.00000
370 1.0696 -0.00000
371 1.4406 0.00000
372 1.4694 0.00000
373 1.4805 0.00000
374 1.4846 0.00000
375 1.5019 0.00000
376 1.5619 0.00000
377 1.9392 0.00000
378 2.4886 0.00000
379 2.5420 0.00000
380 2.5796 0.00000
381 2.6437 0.00000
382 2.6933 0.00000
383 2.7423 0.00000
384 3.0451 0.00000
385 3.0481 0.00000
386 3.0567 0.00000
387 3.5159 0.00000
388 3.5260 0.00000
389 3.5320 0.00000
390 3.6809 0.00000
391 3.7590 0.00000
392 3.7719 0.00000
393 3.7789 0.00000
394 3.8050 0.00000
395 3.8494 0.00000
396 3.9824 0.00000
397 3.9988 0.00000
398 4.0221 0.00000
399 4.3917 0.00000
400 4.3969 0.00000
401 4.4184 0.00000
402 4.6448 0.00000
403 4.6893 0.00000
404 4.7003 0.00000
405 4.7830 0.00000
406 5.0261 0.00000
407 5.2007 0.00000
408 5.2961 0.00000
409 5.3418 0.00000
410 5.4319 0.00000
411 5.4675 0.00000
412 5.6297 0.00000
413 5.6906 0.00000
414 5.7249 0.00000
415 5.7443 0.00000
416 5.8179 0.00000
417 5.8381 0.00000
418 5.8535 0.00000
419 5.9241 0.00000
420 5.9594 0.00000
421 6.0043 0.00000
422 6.0305 0.00000
423 6.1433 0.00000
424 6.2643 0.00000
425 6.3525 0.00000
426 6.3782 0.00000
427 6.3953 0.00000
428 6.4114 0.00000
429 6.4155 0.00000
430 6.4366 0.00000
431 6.4746 0.00000
432 6.4945 0.00000
433 6.5644 0.00000
434 6.5947 0.00000
435 6.6144 0.00000
436 6.6447 0.00000
437 6.7276 0.00000
438 6.8181 0.00000
439 6.8644 0.00000
440 6.9149 0.00000
441 6.9603 0.00000
442 7.0039 0.00000
443 7.3664 0.00000
444 7.5118 0.00000
445 7.5753 0.00000
446 7.7648 0.00000
447 7.8672 0.00000
448 7.9131 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
-6.708 0.000 0.000 -0.012 0.000 -6.804 0.000 0.000
0.000 -6.590 -0.001 -0.000 -0.011 0.000 -6.689 -0.001
0.000 -0.001 -6.582 0.000 0.000 0.000 -0.001 -6.682
-0.012 -0.000 0.000 -6.591 0.000 -0.012 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.708 0.000 -0.011 0.000
-6.804 0.000 0.000 -0.012 0.000 -6.885 0.000 0.000
0.000 -6.689 -0.001 -0.000 -0.011 0.000 -6.773 -0.001
0.000 -0.001 -6.682 0.000 0.000 0.000 -0.001 -6.766
-0.012 -0.000 0.000 -6.691 0.000 -0.011 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.804 0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.000 -0.053 -0.000 0.000 0.000 0.000 -0.052
0.000 -0.002 0.000 0.000 0.001 0.000 -0.001 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006
0.000 0.000 0.000 -0.002 0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 0.000
0.000 -0.000 -0.005 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
-6.708 0.000 0.000 -0.012 0.000 -6.804 0.000 0.000
0.000 -6.590 -0.001 -0.000 -0.011 0.000 -6.689 -0.001
0.000 -0.001 -6.582 0.000 0.000 0.000 -0.001 -6.682
-0.012 -0.000 0.000 -6.591 0.000 -0.012 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.708 0.000 -0.011 0.000
-6.804 0.000 0.000 -0.012 0.000 -6.885 0.000 0.000
0.000 -6.689 -0.001 -0.000 -0.011 0.000 -6.773 -0.001
0.000 -0.001 -6.682 0.000 0.000 0.000 -0.001 -6.766
-0.012 -0.000 0.000 -6.691 0.000 -0.011 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.804 0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.000 -0.053 -0.000 0.000 0.000 0.000 -0.052
0.000 -0.002 0.000 0.000 0.001 0.000 -0.001 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006
0.000 0.000 0.000 -0.002 0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 0.000
0.000 -0.000 -0.005 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
3.148 -0.001 0.003 -0.231 0.002 -2.114 -0.000 -0.002 0.051 -0.001 -0.002 0.000 0.001 -0.000 -0.050 0.000
-0.001 4.038 -0.008 0.003 -0.223 -0.000 -2.226 0.003 -0.003 0.053 -0.004 0.001 -0.265 -0.001 -0.001 0.015
0.003 -0.008 4.334 0.007 -0.007 -0.002 0.003 -2.755 -0.005 0.006 0.858 -0.141 0.001 -0.327 -0.001 -0.000
-0.231 0.003 0.007 4.014 0.003 0.059 -0.003 -0.005 -2.213 -0.002 -0.001 -0.000 -0.000 -0.001 -0.266 0.000
0.002 -0.223 -0.007 0.003 3.152 -0.001 0.045 0.006 -0.002 -2.119 -0.005 0.001 -0.050 0.000 0.001 0.003
-2.114 -0.000 -0.002 0.059 -0.001 2.712 0.001 0.000 0.070 0.000 0.001 -0.000 -0.001 0.000 0.050 0.000
-0.000 -2.226 0.003 -0.003 0.045 0.001 2.246 0.000 0.002 0.075 0.002 -0.000 0.251 0.002 0.001 -0.017
-0.002 0.003 -2.755 -0.005 0.006 0.000 0.000 2.951 0.004 -0.005 -0.745 0.098 -0.000 0.380 0.001 0.000
0.051 -0.003 -0.005 -2.213 -0.002 0.070 0.002 0.004 2.241 0.002 0.001 -0.000 0.000 0.000 0.252 -0.000
-0.001 0.053 0.006 -0.002 -2.119 0.000 0.075 -0.005 0.002 2.717 0.004 -0.000 0.049 0.000 -0.001 -0.003
-0.002 -0.004 0.858 -0.001 -0.005 0.001 0.002 -0.745 0.001 0.004 2.317 -0.469 0.001 0.189 -0.001 -0.000
0.000 0.001 -0.141 -0.000 0.001 -0.000 -0.000 0.098 -0.000 -0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.001 -0.265 0.001 -0.000 -0.050 -0.001 0.251 -0.000 0.000 0.049 0.001 -0.000 0.279 -0.000 0.000 -0.014
-0.000 -0.001 -0.327 -0.001 0.000 0.000 0.002 0.380 0.000 0.000 0.189 -0.068 -0.000 0.154 0.000 0.000
-0.050 -0.001 -0.001 -0.266 0.001 0.050 0.001 0.001 0.252 -0.001 -0.001 0.000 0.000 0.000 0.280 -0.000
0.000 0.015 -0.000 0.000 0.003 0.000 -0.017 0.000 -0.000 -0.003 -0.000 0.000 -0.014 0.000 -0.000 0.001
0.000 -0.000 0.008 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 0.016 -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) -37.76778
E6 (eV) : -19.9728
E8 (eV) : -17.7950
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389931.82455389302.75532************ -371.78960 -139.75133 1.94577
Hartree400155.18953399629.42062************ -261.86651 -125.22753 39.55359
E(xc) -2991.27647 -2991.41673 -3010.01636 -0.42664 -0.21333 -0.06393
Local ************************808090.95911 617.10397 262.68684 -45.53501
n-local 309.10826 306.94129 242.06818 0.70616 2.10134 -1.54894
augment 3336.01951 3336.39975 3450.99761 0.40558 -0.83783 -0.11561
Kinetic 9862.08245 9857.49059 10169.49715 15.93751 0.46969 5.41674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73677 -39.66374 -26.75096 0.01883 0.00396 -0.01253
-------------------------------------------------------------------------------------
Total -65.67997 -66.38465 4.78404 0.08933 -0.76819 -0.35991
in kB -34.02597 -34.39103 2.47841 0.04628 -0.39797 -0.18646
external pressure = -21.98 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.927E+00 0.389E+00 0.287E+04 0.908E+00 -.366E+00 -.287E+04 0.201E-01 -.220E-01 -.102E+01 0.637E-04 0.351E-03 0.683E-03
-.120E+00 -.536E+00 0.288E+04 0.111E+00 0.546E+00 -.288E+04 0.129E-01 -.905E-02 -.100E+01 0.487E-03 -.168E-03 0.697E-03
0.862E-01 -.112E+00 0.287E+04 -.621E-01 0.136E+00 -.287E+04 -.222E-01 -.229E-01 -.102E+01 -.185E-05 -.149E-03 0.501E-03
0.104E+01 -.128E+01 0.287E+04 -.102E+01 0.130E+01 -.287E+04 -.185E-01 -.166E-01 -.103E+01 0.201E-05 -.440E-03 0.398E-03
0.810E+00 0.759E+00 0.287E+04 -.810E+00 -.773E+00 -.287E+04 -.585E-02 0.176E-01 -.103E+01 0.161E-03 0.450E-03 0.438E-03
0.301E+00 0.318E+00 0.287E+04 -.288E+00 -.320E+00 -.287E+04 -.139E-01 0.256E-02 -.109E+01 -.368E-03 -.463E-04 0.432E-03
-.868E+00 0.168E+01 0.288E+04 0.875E+00 -.167E+01 -.287E+04 -.436E-02 -.177E-01 -.105E+01 -.392E-03 0.196E-03 0.513E-03
0.108E+01 0.132E+00 0.287E+04 -.108E+01 -.131E+00 -.287E+04 0.382E-02 0.180E-03 -.105E+01 0.479E-03 0.560E-04 0.445E-03
0.192E+00 -.124E+01 0.287E+04 -.181E+00 0.125E+01 -.287E+04 -.142E-01 -.124E-01 -.104E+01 -.456E-03 -.262E-03 0.694E-03
0.520E-01 -.509E+00 0.288E+04 -.784E-01 0.529E+00 -.287E+04 0.235E-01 -.168E-01 -.103E+01 0.423E-04 0.216E-03 0.700E-03
-.119E+01 -.433E+00 0.287E+04 0.117E+01 0.435E+00 -.287E+04 0.222E-01 -.149E-02 -.103E+01 -.347E-04 0.340E-04 0.977E-03
0.704E+00 -.971E+00 0.288E+04 -.697E+00 0.991E+00 -.288E+04 -.650E-02 -.171E-01 -.105E+01 -.104E-03 -.246E-03 0.511E-03
-.104E+01 0.834E+00 0.287E+04 0.105E+01 -.842E+00 -.287E+04 -.964E-02 0.726E-02 -.107E+01 -.474E-03 -.987E-04 0.809E-03
-.463E+00 0.100E+01 0.288E+04 0.472E+00 -.996E+00 -.287E+04 -.386E-02 -.115E-01 -.104E+01 -.117E-03 -.566E-04 0.632E-03
-.474E+00 0.409E+00 0.287E+04 0.466E+00 -.429E+00 -.287E+04 0.109E-01 0.204E-01 -.995E+00 0.363E-03 -.483E-04 0.865E-03
0.677E+00 0.267E+00 0.288E+04 -.694E+00 -.274E+00 -.287E+04 0.171E-01 0.525E-02 -.102E+01 0.348E-03 0.213E-03 0.573E-03
0.480E+00 -.206E+01 0.107E+04 -.496E+00 0.206E+01 -.107E+04 0.128E-01 -.420E-02 -.368E+00 0.316E-05 0.583E-03 0.187E-02
-.273E+01 0.266E+00 0.107E+04 0.273E+01 -.243E+00 -.107E+04 0.823E-02 -.257E-01 -.407E+00 -.456E-04 0.444E-03 0.179E-02
-.328E+01 -.323E+01 0.107E+04 0.328E+01 0.325E+01 -.107E+04 0.930E-02 -.234E-01 -.387E+00 0.507E-03 0.221E-03 0.166E-02
0.444E+01 0.933E+00 0.107E+04 -.442E+01 -.916E+00 -.107E+04 -.181E-01 -.182E-01 -.359E+00 0.187E-03 0.397E-03 0.169E-02
-.114E+00 0.161E+01 0.106E+04 0.954E-01 -.160E+01 -.106E+04 0.221E-01 -.125E-01 -.352E+00 0.572E-03 -.249E-04 0.207E-02
0.394E+01 0.482E+01 0.106E+04 -.388E+01 -.480E+01 -.106E+04 -.582E-01 -.183E-01 -.416E+00 0.702E-03 -.110E-03 0.191E-02
0.127E+00 -.224E+01 0.107E+04 -.108E+00 0.226E+01 -.107E+04 -.110E-01 -.186E-01 -.344E+00 0.645E-03 -.132E-03 0.189E-02
0.107E+01 0.271E+01 0.106E+04 -.978E+00 -.268E+01 -.106E+04 -.942E-01 -.401E-01 -.454E+00 0.779E-04 0.149E-03 0.202E-02
-.425E+01 0.520E+00 0.107E+04 0.423E+01 -.475E+00 -.107E+04 0.280E-01 -.552E-01 -.421E+00 -.153E-03 -.224E-03 0.154E-02
-.252E+00 -.647E+01 0.107E+04 0.272E+00 0.645E+01 -.107E+04 -.237E-01 0.235E-01 -.386E+00 -.290E-04 -.260E-03 0.143E-02
0.243E+01 0.611E+00 0.108E+04 -.243E+01 -.623E+00 -.108E+04 0.940E-04 0.883E-02 -.338E+00 0.129E-04 -.267E-03 0.145E-02
0.296E+01 -.516E+01 0.107E+04 -.297E+01 0.513E+01 -.107E+04 0.116E-01 0.255E-01 -.354E+00 -.480E-03 0.980E-04 0.163E-02
-.384E+01 0.449E+01 0.107E+04 0.381E+01 -.447E+01 -.107E+04 0.297E-01 -.335E-01 -.407E+00 -.694E-03 -.201E-03 0.206E-02
-.136E+00 0.102E+01 0.106E+04 0.116E+00 -.102E+01 -.106E+04 0.223E-01 -.577E-02 -.408E+00 -.614E-03 -.453E-04 0.213E-02
-.718E+00 0.620E+01 0.107E+04 0.666E+00 -.620E+01 -.107E+04 0.595E-01 -.314E-02 -.390E+00 -.842E-04 -.460E-03 0.195E-02
0.547E-01 -.340E+01 0.106E+04 -.419E-01 0.332E+01 -.106E+04 -.169E-01 0.852E-01 -.468E+00 -.603E-03 -.167E-03 0.197E-02
0.130E+02 0.199E+02 -.745E+03 -.130E+02 -.199E+02 0.745E+03 -.704E-01 -.408E-01 0.207E+00 0.247E-03 -.656E-03 0.182E-02
0.178E+02 -.619E+01 -.737E+03 -.178E+02 0.618E+01 0.737E+03 0.940E-03 0.189E-02 0.303E+00 -.303E-03 0.139E-04 0.178E-02
0.117E+02 0.105E+02 -.772E+03 -.117E+02 -.105E+02 0.772E+03 -.233E-01 -.203E-01 0.292E+00 0.223E-03 -.465E-04 0.211E-02
0.114E+01 -.407E+01 -.765E+03 -.119E+01 0.405E+01 0.765E+03 0.607E-01 0.220E-01 0.426E+00 0.615E-04 0.422E-03 0.186E-02
0.300E+01 0.166E+02 -.775E+03 -.297E+01 -.166E+02 0.774E+03 -.456E-01 -.178E-01 0.399E+00 0.758E-04 -.176E-03 0.176E-02
-.479E+01 -.601E+01 -.777E+03 0.479E+01 0.601E+01 0.777E+03 0.478E-02 -.221E-02 0.449E+00 0.553E-03 0.543E-03 0.157E-02
0.387E+01 0.649E+01 -.776E+03 -.387E+01 -.654E+01 0.776E+03 -.267E-02 0.547E-01 0.429E+00 0.783E-03 0.153E-04 0.184E-02
0.707E+01 -.614E+01 -.769E+03 -.705E+01 0.620E+01 0.769E+03 -.142E-01 -.581E-01 0.433E+00 -.464E-03 0.559E-03 0.176E-02
-.190E+02 -.940E+01 -.753E+03 0.189E+02 0.937E+01 0.753E+03 0.594E-01 0.504E-01 0.311E+00 0.266E-03 -.112E-04 0.174E-02
-.107E+02 0.170E+02 -.744E+03 0.108E+02 -.171E+02 0.744E+03 -.690E-01 0.131E-01 0.345E+00 -.230E-03 -.746E-03 0.194E-02
-.929E+00 -.113E+02 -.722E+03 0.979E+00 0.113E+02 0.722E+03 -.666E-01 0.153E-01 0.166E+00 -.213E-04 -.456E-03 0.169E-02
-.130E+02 0.760E+01 -.769E+03 0.129E+02 -.766E+01 0.769E+03 0.480E-01 0.259E-01 0.438E+00 -.241E-03 -.165E-03 0.222E-02
-.698E+01 -.196E+02 -.758E+03 0.698E+01 0.197E+02 0.758E+03 0.568E-02 0.178E-01 0.448E+00 0.516E-03 0.217E-03 0.172E-02
-.223E+01 -.187E+01 -.779E+03 0.220E+01 0.187E+01 0.779E+03 0.310E-01 -.625E-02 0.433E+00 -.109E-03 0.205E-03 0.217E-02
0.490E+01 -.212E+02 -.764E+03 -.490E+01 0.211E+02 0.764E+03 0.500E-02 0.391E-01 0.296E+00 -.605E-03 0.289E-03 0.182E-02
-.474E+01 0.819E+01 -.778E+03 0.474E+01 -.816E+01 0.778E+03 0.168E-01 -.476E-01 0.405E+00 -.749E-03 -.130E-04 0.211E-02
0.174E+02 0.612E+02 -.240E+04 -.175E+02 -.620E+02 0.240E+04 0.101E+00 0.769E+00 0.202E+01 0.724E-04 -.676E-03 0.808E-03
0.299E+02 0.658E+02 -.260E+04 -.299E+02 -.660E+02 0.260E+04 -.256E-01 0.224E+00 0.100E+01 0.393E-03 -.113E-03 0.400E-03
0.776E+02 0.578E+02 -.250E+04 -.782E+02 -.588E+02 0.250E+04 0.594E+00 0.963E+00 0.248E+01 -.403E-04 -.256E-03 0.782E-03
-.145E+02 0.766E+02 -.259E+04 0.145E+02 -.766E+02 0.259E+04 -.581E-01 0.280E-01 0.845E+00 -.126E-03 -.219E-03 0.411E-03
0.285E+02 -.894E+02 -.245E+04 -.280E+02 0.905E+02 0.245E+04 -.463E+00 -.978E+00 0.205E+01 -.353E-03 -.694E-04 0.929E-03
0.105E+02 -.219E+02 -.262E+04 -.106E+02 0.220E+02 0.262E+04 0.891E-01 -.107E+00 0.881E+00 -.532E-03 0.423E-03 0.551E-03
0.510E+02 -.310E+02 -.257E+04 -.514E+02 0.312E+02 0.257E+04 0.408E+00 -.252E+00 0.116E+01 -.146E-03 0.230E-03 0.655E-03
0.744E+01 0.103E+02 -.264E+04 -.746E+01 -.103E+02 0.264E+04 0.181E-01 -.586E-01 0.997E+00 0.211E-03 0.392E-03 0.220E-03
0.143E+02 0.192E+02 -.264E+04 -.144E+02 -.193E+02 0.263E+04 0.449E-01 0.153E+00 0.101E+01 0.129E-03 0.236E-03 0.669E-03
-.404E+01 0.133E+02 -.262E+04 0.390E+01 -.133E+02 0.262E+04 0.172E+00 0.569E-02 0.101E+01 0.254E-04 -.112E-03 0.786E-03
-.303E+02 0.232E+02 -.262E+04 0.302E+02 -.232E+02 0.262E+04 0.368E-01 0.177E-01 0.968E+00 -.395E-03 0.751E-04 0.697E-03
-.882E+02 0.253E+02 -.253E+04 0.885E+02 -.254E+02 0.253E+04 -.278E+00 0.176E+00 0.723E+00 -.504E-04 -.502E-03 0.785E-03
-.142E+02 -.261E+02 -.263E+04 0.142E+02 0.261E+02 0.263E+04 -.168E-01 0.320E-01 0.939E+00 0.533E-03 0.320E-03 0.479E-03
-.454E+02 -.915E+02 -.248E+04 0.459E+02 0.919E+02 0.248E+04 -.444E+00 -.320E+00 -.639E-01 0.189E-03 -.199E-03 0.902E-03
-.382E+01 -.555E+02 -.262E+04 0.390E+01 0.556E+02 0.262E+04 -.906E-01 -.718E-01 0.893E+00 -.207E-03 0.371E-03 0.796E-03
-.421E+02 -.337E+02 -.261E+04 0.420E+02 0.336E+02 0.261E+04 0.934E-01 0.781E-01 0.899E+00 0.313E-03 0.132E-03 0.583E-03
-.370E+02 0.565E+02 -.260E+03 0.387E+02 -.591E+02 0.259E+03 -.140E+01 0.281E+01 0.191E+00 -.156E-04 -.888E-05 -.161E-04
-.546E+02 -.748E+02 -.277E+03 0.587E+02 0.802E+02 0.274E+03 -.389E+01 -.554E+01 0.274E+01 -.115E-04 -.501E-04 0.200E-04
-.333E+02 0.334E+02 -.317E+03 0.401E+02 -.368E+02 0.320E+03 -.694E+01 0.354E+01 -.247E+01 0.108E-04 -.165E-04 -.102E-04
0.170E+02 -.939E+02 -.329E+03 -.170E+02 0.102E+03 0.331E+03 -.108E+00 -.799E+01 -.212E+01 0.903E-05 -.366E-04 -.263E-04
-.133E+02 -.638E+02 -.167E+04 -.142E+02 0.552E+02 0.167E+04 0.271E+02 0.847E+01 0.253E+01 -.199E-04 -.218E-03 0.516E-04
0.173E+03 -.219E+01 -.184E+04 -.207E+03 -.199E+02 0.182E+04 0.343E+02 0.220E+02 0.174E+02 0.116E-03 -.140E-03 -.702E-04
-.210E+03 0.271E+03 -.167E+04 0.233E+03 -.308E+03 0.167E+04 -.230E+02 0.372E+02 -.690E+00 -.168E-03 0.752E-04 -.338E-03
0.255E+03 0.470E+01 -.167E+04 -.302E+03 -.846E+01 0.168E+04 0.480E+02 0.357E+01 -.145E+02 0.824E-04 -.108E-03 -.367E-03
-.161E+03 -.190E+03 -.171E+04 0.165E+03 0.201E+03 0.172E+04 -.336E+01 -.108E+02 -.799E+01 -.119E-03 -.161E-03 -.343E-03
-----------------------------------------------------------------------------------------------
-.708E+02 -.537E+02 0.405E+01 0.114E-12 -.853E-13 0.182E-11 0.708E+02 0.537E+02 -.413E+01 -.940E-04 -.636E-03 0.782E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00306 6.36643 0.02741 0.001103 0.000840 -0.012892
9.61868 8.76619 0.02146 0.004225 0.000654 -0.008694
8.23406 6.36693 0.03035 0.001935 0.001017 -0.017142
6.84674 8.76660 0.02879 -0.000347 0.000957 -0.008619
12.39037 3.96480 0.03064 -0.005049 0.004022 -0.016467
11.00568 1.56402 0.03321 -0.000874 0.000530 0.000044
9.61890 3.96605 0.02844 0.001432 -0.001779 -0.004885
2.68972 1.56618 0.02713 0.004757 0.001095 -0.004103
15.16247 8.76650 0.03440 -0.003406 0.003616 -0.014691
13.77450 6.36648 0.02793 -0.002909 0.003199 -0.024937
12.38929 8.76632 0.02776 -0.000685 0.000644 -0.015043
5.46184 6.36617 0.02984 0.000185 0.002114 -0.029141
8.23267 1.56428 0.03041 0.000688 -0.000261 -0.004002
6.84789 3.96490 0.03137 0.004762 -0.003410 -0.020179
5.46012 1.56413 0.02997 0.003609 -0.000073 -0.011223
4.07484 3.96445 0.02893 -0.000383 -0.001342 -0.025440
12.38931 7.16302 2.32096 -0.002742 0.000064 -0.003111
11.00296 4.76184 2.32352 0.011065 -0.002222 -0.010061
9.61921 7.16414 2.32338 0.010654 -0.001228 -0.003166
13.77698 4.76206 2.32113 -0.001897 -0.001029 -0.013236
11.00459 9.56353 2.32234 0.003761 -0.003220 0.007831
4.07899 2.36442 2.32704 0.004070 -0.004091 -0.000696
8.23483 9.56490 2.31716 0.009594 0.004761 -0.006673
12.39565 2.36404 2.32817 -0.004865 -0.003093 0.002001
8.23291 4.76224 2.32553 0.004770 -0.009692 -0.022187
6.84727 7.16161 2.32375 -0.003855 0.000520 -0.019524
5.46135 4.76143 2.32035 -0.005086 -0.002539 -0.028220
15.16202 7.16097 2.32171 -0.000404 -0.001697 -0.006530
9.61934 2.36272 2.32561 -0.000217 -0.009447 0.000738
13.77523 9.56509 2.32622 0.001151 -0.003694 0.004240
6.84630 2.36286 2.32658 0.006576 -0.004658 -0.000569
16.54886 9.55985 2.33055 -0.004667 0.005216 0.008812
5.46474 3.15684 4.58252 -0.025513 -0.016734 -0.055045
4.07234 5.55791 4.56525 -0.007426 -0.001533 -0.042984
2.68986 3.15626 4.58622 -0.012705 -0.003582 -0.019707
12.38337 5.55463 4.57317 0.009880 0.002165 0.005903
6.85051 0.76073 4.58634 -0.016309 -0.015933 -0.002246
11.00455 7.95800 4.57926 0.001423 -0.000512 0.009578
4.07577 0.75596 4.57906 -0.000819 0.004608 0.010788
13.77608 7.96519 4.57408 0.001515 -0.000486 0.007776
9.61938 5.55103 4.58391 0.028066 0.016890 -0.061169
8.24126 3.15177 4.58373 0.010087 -0.013062 -0.060147
6.85331 5.55567 4.57120 -0.016292 0.019841 -0.084774
11.00368 3.15474 4.58327 0.037045 -0.028923 -0.020089
8.23304 7.96448 4.57250 0.002603 0.060108 -0.054720
1.30209 0.75848 4.57965 0.008009 -0.000049 0.024034
5.46190 7.96004 4.58375 -0.001644 0.012014 -0.017847
9.61784 0.76009 4.58751 0.015175 -0.018062 0.007359
6.85153 3.93448 6.84147 -0.019241 0.020605 -0.129682
5.45892 1.53976 6.88134 -0.005685 0.004917 0.017830
4.05630 3.94574 6.85231 -0.021707 0.008474 -0.032957
8.23597 1.54741 6.90307 -0.004244 -0.005175 -0.080820
5.46774 6.36457 6.83162 -0.014330 0.023478 -0.058502
15.15622 8.75950 6.88525 0.009034 -0.017100 0.008196
13.75342 6.36484 6.84397 0.006406 -0.001940 -0.014079
12.38648 8.75679 6.87945 -0.000585 -0.012910 0.016207
2.68484 1.54308 6.87953 -0.005955 0.011769 0.011072
12.37838 3.95077 6.88131 0.033529 0.004958 0.002213
11.00307 1.54972 6.88296 0.008600 -0.008201 0.026251
9.63030 3.94274 6.89110 0.027982 0.023092 -0.180253
9.62009 8.75314 6.87987 0.012299 0.037312 0.006711
8.25381 6.37710 6.85080 0.005193 0.024733 -0.078320
6.85227 8.75925 6.88253 -0.009976 0.018826 0.003598
10.99980 6.34889 6.88341 0.030819 0.030906 0.006820
8.21417 3.79890 9.61269 0.276416 0.261281 -0.479313
8.20768 5.50728 8.91921 0.240249 -0.080218 -0.443487
5.55356 4.76008 9.47775 -0.112758 0.105861 0.078015
4.75015 6.09783 9.43114 -0.090831 0.063044 0.133339
7.66402 4.76015 9.29887 -0.449674 -0.153833 -0.135208
4.70986 5.15797 9.17475 -0.020432 -0.118235 0.215339
8.50816 3.37402 10.86112 -0.368357 0.104339 0.383560
6.37264 4.54183 11.58222 0.061035 -0.188340 0.056404
7.77325 4.67550 11.21655 0.342169 -0.150168 1.328121
-----------------------------------------------------------------------------------
total drift: -0.000226 -0.000060 -0.003051
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.8658405810 eV
energy without entropy= -453.8645509315 energy(sigma->0) = -453.86541070
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.792
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.792
17 0.366 0.273 7.197 7.836
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.366 0.274 7.198 7.837
27 0.366 0.274 7.199 7.839
28 0.366 0.274 7.198 7.838
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.194 7.836
34 0.366 0.274 7.200 7.841
35 0.366 0.275 7.193 7.834
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.198 7.837
41 0.366 0.274 7.199 7.838
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.202 7.840
46 0.366 0.273 7.198 7.837
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.198 7.837
49 0.369 0.216 7.222 7.806
50 0.375 0.214 7.206 7.794
51 0.363 0.212 7.212 7.786
52 0.375 0.214 7.205 7.793
53 0.367 0.217 7.215 7.800
54 0.375 0.214 7.205 7.794
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.376 0.215 7.213 7.805
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.220 7.829
63 0.375 0.215 7.203 7.794
64 0.376 0.217 7.202 7.795
65 1.004 0.784 0.358 2.145
66 1.135 0.649 0.338 2.122
67 1.163 0.640 0.351 2.154
68 1.175 0.632 0.352 2.159
69 0.152 0.634 0.000 0.786
70 0.148 0.639 0.000 0.787
71 0.153 0.626 0.000 0.779
72 0.154 0.624 0.000 0.779
73 0.526 0.680 0.101 1.307
--------------------------------------------------
tot 29.30 21.54 462.38 513.22
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 -0.000 0.000 0.000 0.000
67 0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6026.592
User time (sec): 4806.246
System time (sec): 1220.346
Elapsed time (sec): 6037.555
Maximum memory used (kb): 212996.
Average memory used (kb): N/A
Minor page faults: 161052
Major page faults: 0
Voluntary context switches: 3496