iterations/neb2_max2_image02_iter3_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 2024.10.01 13:23:27
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 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 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 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 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78
19 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 42 2.77 27 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 29 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78
40 2.78 53 2.80 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 62 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78
62 2.78 45 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 24 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.79 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 62 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 53 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80
62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 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 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.236- 66 2.75 58 2.76 59 2.76 64 2.77 52 2.77 49 2.78 62 2.79 44 2.79
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.15 61 2.75 64 2.76 63 2.76 45 2.76 41 2.76 43 2.78 60 2.79
53 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.546 0.399 0.329- 69 1.30 71 1.45 66 1.79 73 2.02
66 0.464 0.567 0.301- 69 1.07 65 1.79 62 2.15 60 2.75
67 0.246 0.509 0.330- 70 0.99 68 1.56
68 0.101 0.645 0.330- 70 0.98 67 1.56
69 0.432 0.520 0.327- 66 1.07 65 1.30
70 0.151 0.551 0.317- 68 0.98 67 0.99
71 0.596 0.341 0.374- 65 1.45
72 0.347 0.459 0.397-
73 0.473 0.470 0.392- 65 2.02
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
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660853080 0.662979350 0.000647430
0.411064980 0.913023720 0.000563930
0.410984180 0.663081860 0.000602020
0.160820580 0.913058600 0.000879690
0.910852770 0.412892490 0.000688390
0.911145440 0.162712120 0.001051280
0.661057230 0.412871360 0.000716320
0.160984200 0.163032230 0.000697640
0.910920190 0.912999120 0.001072580
0.910644170 0.663148690 0.000559740
0.660830410 0.912962620 0.000808140
0.160880930 0.663048920 0.000524090
0.661038740 0.162744740 0.000897420
0.411136050 0.412817700 0.000653670
0.411081110 0.162780090 0.000835930
0.160970460 0.412866290 0.000492310
0.744448800 0.745796550 0.079733730
0.744720000 0.495487100 0.079692760
0.494475700 0.746116560 0.079590320
0.994517800 0.495762520 0.079404250
0.494579660 0.995782750 0.079945460
0.244710470 0.245941160 0.079737200
0.244545580 0.996251590 0.079629240
0.994963030 0.245590710 0.079905500
0.494530170 0.495794290 0.079522480
0.244371850 0.745796760 0.079618880
0.244485860 0.495687660 0.079349930
0.994621620 0.745599870 0.079736030
0.744881960 0.245389340 0.079890040
0.744478940 0.995716560 0.080059250
0.494598540 0.245683910 0.079837500
0.994929410 0.995124740 0.080340130
0.328357570 0.328249610 0.157243860
0.077824000 0.578342230 0.156743810
0.077854760 0.328308210 0.157361300
0.827922440 0.578118080 0.157174430
0.578139850 0.078755900 0.157808240
0.578016880 0.828705930 0.157586410
0.327859820 0.078944430 0.157635260
0.827732560 0.829179250 0.157512050
0.578585470 0.578350820 0.157049270
0.578985220 0.328212700 0.157244750
0.328044210 0.578551150 0.156786250
0.828667800 0.327769830 0.157538860
0.327343210 0.830110220 0.156950350
0.077920090 0.078572730 0.157788280
0.078418270 0.827928940 0.158007720
0.828336830 0.078355320 0.157952960
0.412488420 0.409936730 0.235255250
0.411746260 0.160764060 0.236875050
0.160606560 0.409969360 0.235314290
0.661766120 0.161233750 0.237039860
0.161342870 0.660992510 0.235800090
0.910918410 0.911699960 0.237158910
0.909319640 0.662204070 0.235461500
0.661015000 0.911883010 0.236941270
0.161274790 0.160839860 0.236860370
0.910793840 0.411322510 0.236616190
0.911352150 0.161298660 0.237097470
0.662366550 0.411070920 0.236454360
0.411333800 0.911941080 0.236705080
0.411748890 0.663763410 0.234572850
0.161553450 0.911869380 0.236879520
0.661332120 0.661675760 0.236605860
0.546458370 0.399019590 0.328562820
0.463976000 0.566598880 0.301388490
0.245712240 0.508858140 0.330491140
0.101230710 0.644932470 0.330045260
0.432175660 0.519633980 0.327071530
0.151005460 0.550728730 0.317380750
0.595841660 0.340580560 0.373778480
0.346891800 0.458620770 0.397148290
0.472780490 0.469883980 0.392209690
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085308 0.66297935 0.00064743
0.41106498 0.91302372 0.00056393
0.41098418 0.66308186 0.00060202
0.16082058 0.91305860 0.00087969
0.91085277 0.41289249 0.00068839
0.91114544 0.16271212 0.00105128
0.66105723 0.41287136 0.00071632
0.16098420 0.16303223 0.00069764
0.91092019 0.91299912 0.00107258
0.91064417 0.66314869 0.00055974
0.66083041 0.91296262 0.00080814
0.16088093 0.66304892 0.00052409
0.66103874 0.16274474 0.00089742
0.41113605 0.41281770 0.00065367
0.41108111 0.16278009 0.00083593
0.16097046 0.41286629 0.00049231
0.74444880 0.74579655 0.07973373
0.74472000 0.49548710 0.07969276
0.49447570 0.74611656 0.07959032
0.99451780 0.49576252 0.07940425
0.49457966 0.99578275 0.07994546
0.24471047 0.24594116 0.07973720
0.24454558 0.99625159 0.07962924
0.99496303 0.24559071 0.07990550
0.49453017 0.49579429 0.07952248
0.24437185 0.74579676 0.07961888
0.24448586 0.49568766 0.07934993
0.99462162 0.74559987 0.07973603
0.74488196 0.24538934 0.07989004
0.74447894 0.99571656 0.08005925
0.49459854 0.24568391 0.07983750
0.99492941 0.99512474 0.08034013
0.32835757 0.32824961 0.15724386
0.07782400 0.57834223 0.15674381
0.07785476 0.32830821 0.15736130
0.82792244 0.57811808 0.15717443
0.57813985 0.07875590 0.15780824
0.57801688 0.82870593 0.15758641
0.32785982 0.07894443 0.15763526
0.82773256 0.82917925 0.15751205
0.57858547 0.57835082 0.15704927
0.57898522 0.32821270 0.15724475
0.32804421 0.57855115 0.15678625
0.82866780 0.32776983 0.15753886
0.32734321 0.83011022 0.15695035
0.07792009 0.07857273 0.15778828
0.07841827 0.82792894 0.15800772
0.82833683 0.07835532 0.15795296
0.41248842 0.40993673 0.23525525
0.41174626 0.16076406 0.23687505
0.16060656 0.40996936 0.23531429
0.66176612 0.16123375 0.23703986
0.16134287 0.66099251 0.23580009
0.91091841 0.91169996 0.23715891
0.90931964 0.66220407 0.23546150
0.66101500 0.91188301 0.23694127
0.16127479 0.16083986 0.23686037
0.91079384 0.41132251 0.23661619
0.91135215 0.16129866 0.23709747
0.66236655 0.41107092 0.23645436
0.41133380 0.91194108 0.23670508
0.41174889 0.66376341 0.23457285
0.16155345 0.91186938 0.23687952
0.66133212 0.66167576 0.23660586
0.54645837 0.39901959 0.32856282
0.46397600 0.56659888 0.30138849
0.24571224 0.50885814 0.33049114
0.10123071 0.64493247 0.33004526
0.43217566 0.51963398 0.32707153
0.15100546 0.55072873 0.31738075
0.59584166 0.34058056 0.37377848
0.34689180 0.45862077 0.39714829
0.47278049 0.46988398 0.39220969
position of ions in cartesian coordinates (Angst):
11.00200360 6.36562032 0.01880940
9.61873642 8.76643043 0.01638353
8.23230062 6.36660458 0.01749013
6.84449540 8.76676533 0.02555712
12.38738112 3.96440225 0.01999939
11.00376377 1.56228633 0.03054222
9.61780608 3.96419937 0.02081082
2.68857643 1.56535988 0.02026812
15.16044425 8.76619423 0.03116104
13.77235090 6.36724625 0.01626180
12.38752180 8.76584377 0.02347842
5.45924856 6.36628830 0.01522608
8.23103689 1.56259954 0.02607222
6.84665775 3.96368415 0.01899069
5.45997787 1.56293895 0.02428578
4.07336649 3.96415069 0.01430279
12.38791383 7.16079268 2.31645718
11.00334290 4.75743740 2.31526691
9.61826129 7.16386526 2.31229078
13.77435264 4.76008185 2.30688500
11.00342571 9.56104426 2.32260845
4.07644255 2.36141299 2.31655800
8.23392212 9.56554585 2.31342150
12.39247417 2.35804813 2.32144752
8.23121643 4.76038689 2.31031986
6.84361239 7.16079469 2.31312051
5.45840934 4.75936308 2.30530687
15.16046432 7.15890425 2.31652400
9.61873433 2.35611467 2.32099837
13.77366685 9.56040874 2.32591433
6.84550028 2.35894299 2.31947195
16.54710518 9.55472635 2.33407457
5.46010220 3.15170056 4.56831342
4.06883754 5.55297394 4.55378577
2.68312771 3.15226321 4.57172534
12.38386058 5.55082175 4.56629632
6.84635741 0.75617764 4.58471002
11.00230388 7.95685010 4.57826533
4.07257312 0.75798781 4.57968454
13.77350022 7.96139470 4.57610499
9.62077697 5.55305642 4.56266012
8.23858102 3.15134617 4.56833928
6.84416186 5.55497989 4.55501875
11.00433153 3.14709393 4.57688389
8.23089485 7.97033344 4.55978625
1.29945609 0.75441892 4.58413014
5.45899738 7.94938980 4.59050540
9.61804545 0.75233145 4.58891449
6.84568083 3.93602241 6.83473248
5.45617656 1.54358196 6.88179157
4.05327298 3.93633571 6.83644773
8.23072518 1.54809171 6.88657970
5.45297044 6.34654361 6.85056139
15.15322269 8.75372030 6.89003839
13.75242952 6.35817644 6.84072454
12.38358356 8.75547786 6.88371542
2.67964488 1.54430976 6.88136508
12.37802466 3.94932803 6.87427107
10.99822010 1.54871495 6.88825341
9.62234173 3.94691238 6.86956951
9.61571524 8.75603542 6.87685354
8.24455702 6.37314850 6.81490711
6.84602828 8.75534699 6.88192144
11.00008828 6.35310385 6.87397095
8.27047351 3.83120109 9.54554245
8.28496708 5.44021974 8.75606262
5.54501598 4.88581992 9.60156480
4.69748498 6.19234255 9.58861091
7.67205239 4.98928454 9.50221688
4.72711896 5.28784191 9.22067635
8.49402727 3.27009662 10.85916644
6.38829523 4.40346399 11.53811579
7.84644744 4.51160811 11.39463755
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4618 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4224627E+04 (-0.2538190E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14392.310543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739365
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -404019.08941084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68303430
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00359455
eigenvalues EBANDS = 2477.99402761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.62716256 eV
energy without entropy = 4224.62356801 energy(sigma->0) = 4224.62596437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4327453E+04 (-0.3924975E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14392.310543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739365
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -404019.08941084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68303430
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00436503
eigenvalues EBANDS = -1849.45978399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.82587856 eV
energy without entropy = -102.83024360 energy(sigma->0) = -102.82733357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3226955E+03 (-0.3021182E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14392.310543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739365
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -404019.08941084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68303430
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00210980
eigenvalues EBANDS = -2172.15304281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.52139262 eV
energy without entropy = -425.52350242 energy(sigma->0) = -425.52209589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8669152E+01 (-0.8538092E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14392.310543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739365
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -404019.08941084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68303430
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01214155
eigenvalues EBANDS = -2180.83222664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.19054470 eV
energy without entropy = -434.20268625 energy(sigma->0) = -434.19459189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.3023439E+00 (-0.3014748E+00)
number of electron 674.0000009 magnetization 69.8684720
augmentation part 188.2651344 magnetization 53.6655804
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14392.310543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99133E+01 rms(broyden)= 0.99130E+01
rms(prec ) = 0.99892E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739365
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -404019.08941084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68303430
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01219101
eigenvalues EBANDS = -2181.13462002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.49288861 eV
energy without entropy = -434.50507963 energy(sigma->0) = -434.49695228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.4763712E+02 (-0.1100669E+02)
number of electron 674.0000010 magnetization 67.2213823
augmentation part 199.3497963 magnetization 50.3644532
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.825788 electrons x Angstroem
Tr[quadrupol] -14379.302786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019950 eV
added-field ion interaction 9.500706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72948E+01 rms(broyden)= 0.72943E+01
rms(prec ) = 0.78495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8965
0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.13306699
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403179.87533963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.41940228
PAW double counting = 52019.24720876 -50311.12568908
entropy T*S EENTRO = 0.00928191
eigenvalues EBANDS = -2897.19029604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.85576524 eV
energy without entropy = -386.86504715 energy(sigma->0) = -386.85885921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11360
total energy-change (2. order) :-0.4237035E+03 (-0.4458052E+02)
number of electron 674.0000009 magnetization 65.7528774
augmentation part 181.1431422 magnetization 46.6976809
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.487104 electrons x Angstroem
Tr[quadrupol] -14384.433666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.231133 eV
added-field ion interaction -345.605357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15875E+02 rms(broyden)= 0.15875E+02
rms(prec ) = 0.21018E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
1.0408 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1006.81582111
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403955.88937083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.54244894
PAW double counting = 55784.58135827 -54108.52002497
entropy T*S EENTRO = -0.00448183
eigenvalues EBANDS = -2148.61160903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.55925876 eV
energy without entropy = -810.55477693 energy(sigma->0) = -810.55776482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9932
total energy-change (2. order) : 0.3172964E+03 (-0.1010894E+02)
number of electron 674.0000010 magnetization 62.8327392
augmentation part 195.4667422 magnetization 51.2488836
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.671710 electrons x Angstroem
Tr[quadrupol] -14393.388032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081757 eV
added-field ion interaction 74.098337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90815E+01 rms(broyden)= 0.90812E+01
rms(prec ) = 0.10136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6155
1.3700 0.3179 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.66889119
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403738.21993769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08477368
PAW double counting = 57741.19100342 -56088.79062564
entropy T*S EENTRO = -0.00826567
eigenvalues EBANDS = -2445.71529667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.26285781 eV
energy without entropy = -493.25459214 energy(sigma->0) = -493.26010258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) : 0.5243553E+02 (-0.6634366E+01)
number of electron 674.0000009 magnetization 60.5207615
augmentation part 198.8243794 magnetization 49.2871671
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.035877 electrons x Angstroem
Tr[quadrupol] -14372.607427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031392 eV
added-field ion interaction -33.552442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67696E+01 rms(broyden)= 0.67694E+01
rms(prec ) = 0.94134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
1.6556 0.6449 0.3568 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.06847652
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403124.65978237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.71067150
PAW double counting = 60520.82755416 -58898.61173824
entropy T*S EENTRO = -0.00888390
eigenvalues EBANDS = -2873.68022879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.82733156 eV
energy without entropy = -440.81844765 energy(sigma->0) = -440.82437026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) : 0.7161687E+02 (-0.3462163E+01)
number of electron 674.0000010 magnetization 58.3682637
augmentation part 199.5933019 magnetization 42.4633317
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.669427 electrons x Angstroem
Tr[quadrupol] -14404.915209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081534 eV
added-field ion interaction -64.035265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22066E+01 rms(broyden)= 0.22064E+01
rms(prec ) = 0.26386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
1.8059 0.6473 0.6473 0.3261 0.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.53551168
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403852.30767209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72595625
PAW double counting = 60718.72718876 -59090.78393252
entropy T*S EENTRO = -0.03830578
eigenvalues EBANDS = -2052.59580447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.21045860 eV
energy without entropy = -369.17215282 energy(sigma->0) = -369.19769001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10324
total energy-change (2. order) :-0.2849332E+01 (-0.1590809E+01)
number of electron 674.0000010 magnetization 56.9677911
augmentation part 201.1344660 magnetization 40.7798072
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.602743 electrons x Angstroem
Tr[quadrupol] -14401.159929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010628 eV
added-field ion interaction -28.514852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28284E+01 rms(broyden)= 0.28280E+01
rms(prec ) = 0.31729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6890
2.0585 0.6549 0.5045 0.5045 0.1177 0.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.12683022
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403687.77956186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53875159
PAW double counting = 61346.76483779 -59724.02069576
entropy T*S EENTRO = -0.00681060
eigenvalues EBANDS = -2249.20974168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.05979072 eV
energy without entropy = -372.05298012 energy(sigma->0) = -372.05752052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10131
total energy-change (2. order) : 0.4094120E-01 (-0.4296211E+00)
number of electron 674.0000010 magnetization 55.3474488
augmentation part 201.1799607 magnetization 37.5356636
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.031768 electrons x Angstroem
Tr[quadrupol] -14401.153463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.218529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22773E+01 rms(broyden)= 0.22772E+01
rms(prec ) = 0.29118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
2.1661 0.7036 0.5496 0.5496 0.1176 0.2980 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43375227
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403681.72848470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.11529377
PAW double counting = 61814.69030897 -60195.79228829
entropy T*S EENTRO = 0.00229519
eigenvalues EBANDS = -2278.26632630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.01884952 eV
energy without entropy = -372.02114471 energy(sigma->0) = -372.01961459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) :-0.2728090E+01 (-0.3015707E+00)
number of electron 674.0000010 magnetization 53.8292223
augmentation part 200.8515901 magnetization 38.1261257
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.126977 electrons x Angstroem
Tr[quadrupol] -14396.763931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction 5.249375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14707E+01 rms(broyden)= 0.14706E+01
rms(prec ) = 0.15679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6734
2.1263 0.6675 0.6675 0.6201 0.6201 0.1176 0.2841 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.90121407
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403624.06638397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.15426146
PAW double counting = 62240.58238780 -60625.35936332
entropy T*S EENTRO = -0.00759594
eigenvalues EBANDS = -2337.47805878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.74693910 eV
energy without entropy = -374.73934316 energy(sigma->0) = -374.74440712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10148
total energy-change (2. order) :-0.4477450E+01 (-0.1629968E+00)
number of electron 674.0000010 magnetization 52.6924769
augmentation part 200.6822363 magnetization 36.9597048
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.137826 electrons x Angstroem
Tr[quadrupol] -14393.267593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000556 eV
added-field ion interaction 4.464226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15255E+01 rms(broyden)= 0.15255E+01
rms(prec ) = 0.17718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6500
2.0350 0.8862 0.8862 0.5451 0.5451 0.1177 0.2889 0.2889 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.11598084
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403574.35701692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.39501067
PAW double counting = 62191.76332411 -60574.90608114
entropy T*S EENTRO = -0.00448338
eigenvalues EBANDS = -2389.75772276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.22438901 eV
energy without entropy = -379.21990562 energy(sigma->0) = -379.22289455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10185
total energy-change (2. order) :-0.1873415E+01 (-0.8296428E-01)
number of electron 674.0000010 magnetization 50.4199711
augmentation part 200.5725378 magnetization 34.4597101
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.129769 electrons x Angstroem
Tr[quadrupol] -14392.684133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction 3.816073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12810E+01 rms(broyden)= 0.12810E+01
rms(prec ) = 0.15492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
1.9687 1.1575 1.1575 0.4969 0.4969 0.4654 0.1176 0.3414 0.3337 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.46789125
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403568.65131196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.27722253
PAW double counting = 62035.89238548 -60416.35125338
entropy T*S EENTRO = -0.00657891
eigenvalues EBANDS = -2398.25275818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.09780359 eV
energy without entropy = -381.09122468 energy(sigma->0) = -381.09561062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11390
total energy-change (2. order) :-0.6193245E+01 (-0.1907616E+00)
number of electron 674.0000010 magnetization 47.4950271
augmentation part 200.3173385 magnetization 32.1704774
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.262226 electrons x Angstroem
Tr[quadrupol] -14391.913432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002012 eV
added-field ion interaction 6.928833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12683E+01 rms(broyden)= 0.12682E+01
rms(prec ) = 0.14920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7054
1.8952 1.4343 1.4343 0.6726 0.5417 0.5417 0.1176 0.3341 0.2897 0.2897
0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.57913185
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403566.42392365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.21578949
PAW double counting = 61997.39500291 -60376.11795829
entropy T*S EENTRO = -0.00848377
eigenvalues EBANDS = -2407.45720655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.29104844 eV
energy without entropy = -387.28256467 energy(sigma->0) = -387.28822051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.4170018E+01 (-0.1679718E+00)
number of electron 674.0000010 magnetization 45.8727883
augmentation part 200.1462972 magnetization 31.1638534
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.464369 electrons x Angstroem
Tr[quadrupol] -14391.477636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006309 eV
added-field ion interaction 24.739631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82704E+00 rms(broyden)= 0.82702E+00
rms(prec ) = 0.92443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
1.9561 1.9561 1.0845 0.7876 0.5634 0.5634 0.1176 0.4001 0.3101 0.3101
0.2903 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.38563300
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403559.89265620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.98747284
PAW double counting = 62019.98547286 -60398.10413988
entropy T*S EENTRO = -0.00856731
eigenvalues EBANDS = -2433.34088178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.46106690 eV
energy without entropy = -391.45249958 energy(sigma->0) = -391.45821112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) :-0.2442645E+01 (-0.3836029E-01)
number of electron 674.0000010 magnetization 44.4452800
augmentation part 200.1825306 magnetization 30.2803938
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.508505 electrons x Angstroem
Tr[quadrupol] -14390.907454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007565 eV
added-field ion interaction 34.676956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77061E+00 rms(broyden)= 0.77060E+00
rms(prec ) = 0.86249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7003
2.0046 2.0046 0.9224 0.9224 0.5903 0.5903 0.4295 0.4295 0.1176 0.3220
0.3220 0.2474 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.32170219
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403539.46989549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.02029344
PAW double counting = 61998.47134691 -60376.61162065
entropy T*S EENTRO = -0.01034801
eigenvalues EBANDS = -2464.15178975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.90371178 eV
energy without entropy = -393.89336377 energy(sigma->0) = -393.90026245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.1537508E+01 (-0.2300836E-01)
number of electron 674.0000010 magnetization 41.1788124
augmentation part 200.2390264 magnetization 27.5929245
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.561207 electrons x Angstroem
Tr[quadrupol] -14390.122921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009214 eV
added-field ion interaction 36.596441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73038E+00 rms(broyden)= 0.73037E+00
rms(prec ) = 0.81607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
2.4712 1.7197 1.1430 1.1430 0.6785 0.6785 0.5499 0.5499 0.1176 0.3204
0.3044 0.3044 0.2613 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.23953771
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403522.44199030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.88006087
PAW double counting = 61969.63554701 -60347.77145958
entropy T*S EENTRO = -0.01274070
eigenvalues EBANDS = -2483.49677441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.44121982 eV
energy without entropy = -395.42847912 energy(sigma->0) = -395.43697292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11923
total energy-change (2. order) :-0.3087636E+01 (-0.8059706E-01)
number of electron 674.0000010 magnetization 38.0098224
augmentation part 200.3040597 magnetization 25.7343865
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.628719 electrons x Angstroem
Tr[quadrupol] -14389.475109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011564 eV
added-field ion interaction 42.874759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72267E+00 rms(broyden)= 0.72266E+00
rms(prec ) = 0.79544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7586
2.6867 1.7579 1.3476 1.3476 0.6782 0.6782 0.5491 0.5491 0.1176 0.3549
0.2992 0.2992 0.2816 0.2001 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.51550583
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403502.75525333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.72686165
PAW double counting = 61905.00053406 -60282.82298331
entropy T*S EENTRO = -0.00877302
eigenvalues EBANDS = -2510.71134710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.52885564 eV
energy without entropy = -398.52008263 energy(sigma->0) = -398.52593130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11910
total energy-change (2. order) :-0.2550485E+01 (-0.6380476E-01)
number of electron 674.0000010 magnetization 32.8527718
augmentation part 200.2948504 magnetization 21.5913881
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.685841 electrons x Angstroem
Tr[quadrupol] -14388.842407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013761 eV
added-field ion interaction 42.677601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57318E+00 rms(broyden)= 0.57318E+00
rms(prec ) = 0.61150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8452
3.3653 2.2156 1.5329 1.5329 0.7351 0.7351 0.5583 0.5583 0.5569 0.1176
0.3289 0.3155 0.3155 0.2563 0.2019 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.31615059
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403492.79579779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.85547841
PAW double counting = 61833.50147105 -60210.77440244
entropy T*S EENTRO = -0.01177264
eigenvalues EBANDS = -2521.69706731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.07934056 eV
energy without entropy = -401.06756791 energy(sigma->0) = -401.07541634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12983
total energy-change (2. order) :-0.4597662E+01 (-0.1380246E+00)
number of electron 674.0000010 magnetization 27.7306100
augmentation part 200.1434645 magnetization 18.2318072
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.671439 electrons x Angstroem
Tr[quadrupol] -14388.687200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013189 eV
added-field ion interaction 29.761443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46790E+00 rms(broyden)= 0.46789E+00
rms(prec ) = 0.47769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
4.4623 2.3254 1.6026 1.6026 0.7700 0.7700 0.5589 0.5589 0.5140 0.1176
0.4337 0.3131 0.3131 0.3014 0.2597 0.2006 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.40056475
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403497.49529830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.30260830
PAW double counting = 61678.45271207 -60054.33754422
entropy T*S EENTRO = -0.01486225
eigenvalues EBANDS = -2506.51178256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.67700263 eV
energy without entropy = -405.66214038 energy(sigma->0) = -405.67204855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12672
total energy-change (2. order) :-0.3614247E+01 (-0.1107801E+00)
number of electron 674.0000010 magnetization 24.5810318
augmentation part 199.9948485 magnetization 17.0571057
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.574946 electrons x Angstroem
Tr[quadrupol] -14389.404876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009671 eV
added-field ion interaction 23.769006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44091E+00 rms(broyden)= 0.44090E+00
rms(prec ) = 0.44912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
4.8604 2.3959 1.6478 1.6478 0.7941 0.7941 0.5582 0.5582 0.5144 0.5144
0.1176 0.3121 0.3121 0.2978 0.2766 0.2394 0.2010 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.41164600
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403507.72460978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39168214
PAW double counting = 61548.34519461 -59923.32009011
entropy T*S EENTRO = -0.02412929
eigenvalues EBANDS = -2491.89754245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29124931 eV
energy without entropy = -409.26712001 energy(sigma->0) = -409.28320621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11643
total energy-change (2. order) :-0.1565739E+01 (-0.4010034E-01)
number of electron 674.0000010 magnetization 23.8706153
augmentation part 199.9451155 magnetization 17.8950063
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.488416 electrons x Angstroem
Tr[quadrupol] -14391.226692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006979 eV
added-field ion interaction 37.678736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47550E+00 rms(broyden)= 0.47549E+00
rms(prec ) = 0.48492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8581
4.8131 2.3660 1.6330 1.6330 0.7923 0.7923 0.5584 0.5584 0.5253 0.5253
0.1176 0.3131 0.3131 0.3061 0.2728 0.2454 0.2009 0.1939 0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.32406842
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403519.24900631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08160944
PAW double counting = 61492.34731458 -59867.23934533
entropy T*S EENTRO = -0.03129123
eigenvalues EBANDS = -2494.61693741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.85698825 eV
energy without entropy = -410.82569702 energy(sigma->0) = -410.84655784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10434
total energy-change (2. order) :-0.3247186E+00 (-0.3305910E-02)
number of electron 674.0000010 magnetization 25.3388091
augmentation part 199.9380420 magnetization 19.7380283
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.485734 electrons x Angstroem
Tr[quadrupol] -14391.883825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006902 eV
added-field ion interaction 46.167301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47442E+00 rms(broyden)= 0.47442E+00
rms(prec ) = 0.48539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8634
4.8103 2.2784 1.5868 1.5868 0.9412 0.7990 0.7990 0.5581 0.5581 0.5763
0.5763 0.1176 0.3159 0.3159 0.3046 0.3046 0.2550 0.2016 0.1989 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.81270985
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403522.59024264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79194484
PAW double counting = 61481.55843527 -59856.45909723
entropy T*S EENTRO = -0.03145326
eigenvalues EBANDS = -2499.79060329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18170688 eV
energy without entropy = -411.15025362 energy(sigma->0) = -411.17122246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10493
total energy-change (2. order) : 0.3915962E+00 (-0.4499241E-02)
number of electron 674.0000010 magnetization 28.4574865
augmentation part 199.9719162 magnetization 21.9723695
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.564323 electrons x Angstroem
Tr[quadrupol] -14391.830863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009317 eV
added-field ion interaction 58.688119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48064E+00 rms(broyden)= 0.48064E+00
rms(prec ) = 0.51076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
4.8630 2.1438 2.2378 1.5631 1.5631 0.8338 0.8338 0.5576 0.5576 0.6298
0.6298 0.1176 0.3786 0.3447 0.3109 0.3109 0.2602 0.2602 0.2010 0.1939
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.33111352
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403514.74332187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17803487
PAW double counting = 61505.50288199 -59880.45921514
entropy T*S EENTRO = -0.02946531
eigenvalues EBANDS = -2520.09673830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.79011066 eV
energy without entropy = -410.76064536 energy(sigma->0) = -410.78028889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12166
total energy-change (2. order) : 0.6136830E+00 (-0.1465576E-01)
number of electron 674.0000010 magnetization 32.0469582
augmentation part 200.0458535 magnetization 23.7243055
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.634705 electrons x Angstroem
Tr[quadrupol] -14389.811329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011785 eV
added-field ion interaction 43.282984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45919E+00 rms(broyden)= 0.45918E+00
rms(prec ) = 0.50308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
5.4604 4.1434 2.3140 1.6202 1.6202 0.9368 0.9368 0.5580 0.5580 0.6718
0.6718 0.5561 0.1176 0.3630 0.3146 0.3146 0.3090 0.2590 0.2478 0.2008
0.1941 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.92350921
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403494.56824243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86459262
PAW double counting = 61554.91384379 -59930.15674664
entropy T*S EENTRO = -0.01329226
eigenvalues EBANDS = -2524.66669157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17642771 eV
energy without entropy = -410.16313545 energy(sigma->0) = -410.17199695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13517
total energy-change (2. order) :-0.1971230E+00 (-0.2144795E-01)
number of electron 674.0000010 magnetization 35.6525702
augmentation part 200.0969173 magnetization 25.9465064
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.727214 electrons x Angstroem
Tr[quadrupol] -14389.435433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015471 eV
added-field ion interaction 66.949370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59222E+00 rms(broyden)= 0.59222E+00
rms(prec ) = 0.63440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0359
5.3020 5.3624 2.3352 1.6056 1.6056 0.9644 0.9644 0.5581 0.5581 0.6658
0.6658 0.5323 0.1176 0.3874 0.3151 0.3151 0.3078 0.2611 0.2496 0.2010
0.1971 0.1847 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.58620963
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403467.32997421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12111688
PAW double counting = 61572.71288341 -59948.11998729
entropy T*S EENTRO = -0.01127948
eigenvalues EBANDS = -2575.85911918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37355066 eV
energy without entropy = -410.36227119 energy(sigma->0) = -410.36979084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11450
total energy-change (2. order) : 0.5837110E+00 (-0.8353440E-02)
number of electron 674.0000010 magnetization 25.2313796
augmentation part 200.1087734 magnetization 14.8355270
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.814850 electrons x Angstroem
Tr[quadrupol] -14387.215008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019425 eV
added-field ion interaction 53.136549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74968E+00 rms(broyden)= 0.74968E+00
rms(prec ) = 0.78981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
7.2970 2.3293 1.5072 1.5072 1.7052 1.7052 0.9348 0.9348 0.5581 0.5581
0.6569 0.6569 0.6677 0.1176 0.4098 0.3168 0.3168 0.3142 0.3058 0.2579
0.2441 0.2008 0.1937 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.76943502
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403445.76401103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99731293
PAW double counting = 61600.64822707 -59976.06948912
entropy T*S EENTRO = 0.00042814
eigenvalues EBANDS = -2583.89834224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.78983965 eV
energy without entropy = -409.79026780 energy(sigma->0) = -409.78998237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14895
total energy-change (2. order) :-0.1295166E+01 (-0.7980938E-01)
number of electron 674.0000010 magnetization 19.2574615
augmentation part 200.0719009 magnetization 11.5714862
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.438974 electrons x Angstroem
Tr[quadrupol] -14391.114282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005637 eV
added-field ion interaction 37.793724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50171E+00 rms(broyden)= 0.50169E+00
rms(prec ) = 0.51762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
10.6236 2.2634 1.6968 1.6968 1.7940 1.7940 1.0241 1.0241 0.5582 0.5582
0.6463 0.6463 0.6583 0.5304 0.1176 0.3150 0.3150 0.3381 0.3189 0.2686
0.2565 0.2411 0.2008 0.1938 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.44039802
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403502.03033911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23752838
PAW double counting = 61490.78037292 -59866.14324181
entropy T*S EENTRO = -0.01355137
eigenvalues EBANDS = -2511.88277209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08500549 eV
energy without entropy = -411.07145412 energy(sigma->0) = -411.08048837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14374
total energy-change (2. order) :-0.6556737E+00 (-0.4421639E-01)
number of electron 674.0000010 magnetization 13.4168635
augmentation part 200.0024418 magnetization 8.4068215
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.108497 electrons x Angstroem
Tr[quadrupol] -14392.805064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction 4.809100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57992E+00 rms(broyden)= 0.57990E+00
rms(prec ) = 0.59894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
13.6571 2.1927 1.7401 1.7401 1.8655 1.8655 1.1019 1.1019 0.5582 0.5582
0.6683 0.6683 0.5986 0.5986 0.1176 0.3570 0.3138 0.3138 0.3285 0.3042
0.2572 0.2445 0.2008 0.1940 0.1699 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.46106638
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403539.73869380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56503184
PAW double counting = 61448.93497724 -59824.54331546
entropy T*S EENTRO = -0.03004510
eigenvalues EBANDS = -2440.91629985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.74067919 eV
energy without entropy = -411.71063409 energy(sigma->0) = -411.73066415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13467
total energy-change (2. order) :-0.9525198E+00 (-0.2753195E-01)
number of electron 674.0000010 magnetization 7.8683791
augmentation part 199.9206399 magnetization 5.4557477
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.120849 electrons x Angstroem
Tr[quadrupol] -14395.996390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -3.193214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57396E+00 rms(broyden)= 0.57395E+00
rms(prec ) = 0.59035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
16.3037 2.1551 2.0002 2.0002 1.6531 1.6531 1.1099 1.1099 0.7132 0.7132
0.5580 0.5580 0.5920 0.5920 0.4851 0.1176 0.3789 0.3157 0.3157 0.3128
0.2851 0.2570 0.2441 0.2008 0.1938 0.1695 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.45866933
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403585.37893082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59337084
PAW double counting = 61428.42959426 -59804.46775361
entropy T*S EENTRO = -0.01406772
eigenvalues EBANDS = -2386.84068089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69319903 eV
energy without entropy = -412.67913131 energy(sigma->0) = -412.68850979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12462
total energy-change (2. order) :-0.8086245E+00 (-0.1570358E-01)
number of electron 674.0000010 magnetization 5.7468386
augmentation part 199.9048288 magnetization 4.6642447
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.269943 electrons x Angstroem
Tr[quadrupol] -14398.944767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002132 eV
added-field ion interaction -15.186815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45967E+00 rms(broyden)= 0.45966E+00
rms(prec ) = 0.52135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
17.0253 2.1271 2.0515 2.0515 1.6017 1.6017 1.0877 1.0877 0.7355 0.7355
0.5578 0.5578 0.5908 0.5908 0.4181 0.4181 0.1176 0.3188 0.3188 0.3055
0.2822 0.2822 0.2587 0.2440 0.2008 0.1939 0.1702 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.46336379
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403623.72842836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74678427
PAW double counting = 61404.31538240 -59780.85590516
entropy T*S EENTRO = 0.01582396
eigenvalues EBANDS = -2335.98544402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.50182354 eV
energy without entropy = -413.51764749 energy(sigma->0) = -413.50709819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.4036326E+00 (-0.2557315E-02)
number of electron 674.0000010 magnetization 5.1723419
augmentation part 199.9244773 magnetization 4.2684596
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.303751 electrons x Angstroem
Tr[quadrupol] -14399.372118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002699 eV
added-field ion interaction -21.620204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35914E+00 rms(broyden)= 0.35914E+00
rms(prec ) = 0.41787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
17.7878 2.1321 2.1321 2.0995 1.5590 1.5590 1.0663 1.0663 0.7026 0.7026
0.6908 0.5596 0.5596 0.5697 0.5697 0.5250 0.4430 0.1176 0.3650 0.3153
0.3153 0.3174 0.2833 0.2577 0.2438 0.2008 0.1938 0.1697 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.02940741
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403629.43769958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25477220
PAW double counting = 61399.45387520 -59776.27104161
entropy T*S EENTRO = 0.01316008
eigenvalues EBANDS = -2323.47452941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.90545614 eV
energy without entropy = -413.91861622 energy(sigma->0) = -413.90984284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10283
total energy-change (2. order) :-0.1893287E+00 (-0.1129277E-02)
number of electron 674.0000010 magnetization 4.6287686
augmentation part 199.9568247 magnetization 3.7970109
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.316049 electrons x Angstroem
Tr[quadrupol] -14399.060787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002922 eV
added-field ion interaction -24.381532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29956E+00 rms(broyden)= 0.29956E+00
rms(prec ) = 0.33047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
19.6047 2.2685 2.2685 2.0308 1.4440 1.4440 1.1082 1.1082 1.0329 1.0329
0.5583 0.5583 0.7102 0.6657 0.6657 0.5361 0.5361 0.1176 0.3583 0.3155
0.3155 0.3195 0.2888 0.2574 0.2455 0.2400 0.2008 0.1938 0.1697 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.26785680
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403620.93964377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98125964
PAW double counting = 61405.22299589 -59782.24463274
entropy T*S EENTRO = 0.01013053
eigenvalues EBANDS = -2328.91935074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09478480 eV
energy without entropy = -414.10491534 energy(sigma->0) = -414.09816165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11147
total energy-change (2. order) :-0.3160569E+00 (-0.2018245E-02)
number of electron 674.0000010 magnetization 3.9422595
augmentation part 200.0020557 magnetization 3.1862191
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.387034 electrons x Angstroem
Tr[quadrupol] -14399.119744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004382 eV
added-field ion interaction -19.464761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25900E+00 rms(broyden)= 0.25900E+00
rms(prec ) = 0.27468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
21.0625 2.3043 2.3043 1.8511 1.5624 1.5624 1.3467 1.3467 1.0026 1.0026
0.5582 0.5582 0.6575 0.6575 0.6444 0.5726 0.5726 0.1176 0.3707 0.3147
0.3147 0.3223 0.3223 0.2856 0.2579 0.2437 0.2008 0.1938 0.1697 0.1887
0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.18316738
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403605.44991233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56318697
PAW double counting = 61420.31987389 -59797.68718941
entropy T*S EENTRO = 0.00759234
eigenvalues EBANDS = -2348.87416011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41084169 eV
energy without entropy = -414.41843403 energy(sigma->0) = -414.41337247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.1951320E+00 (-0.1345321E-02)
number of electron 674.0000010 magnetization 3.6262901
augmentation part 200.0391077 magnetization 3.0068090
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.348410 electrons x Angstroem
Tr[quadrupol] -14398.930684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003551 eV
added-field ion interaction -22.719900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23468E+00 rms(broyden)= 0.23468E+00
rms(prec ) = 0.25995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
21.3865 2.3883 2.3883 1.9086 1.9086 1.2934 1.2934 1.4579 1.0634 1.0634
0.5581 0.5581 0.6656 0.6656 0.5931 0.5931 0.5285 0.5285 0.1176 0.3427
0.3427 0.3138 0.3138 0.2902 0.2677 0.2564 0.2435 0.2008 0.1938 0.1698
0.1753 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.92885978
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403594.53879725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25270366
PAW double counting = 61436.19561787 -59813.92116991
entropy T*S EENTRO = 0.00490129
eigenvalues EBANDS = -2356.05468867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60597366 eV
energy without entropy = -414.61087494 energy(sigma->0) = -414.60760742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10727
total energy-change (2. order) :-0.9936057E-01 (-0.1343687E-02)
number of electron 674.0000010 magnetization 3.3371248
augmentation part 200.0705224 magnetization 2.7935532
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.305178 electrons x Angstroem
Tr[quadrupol] -14398.575094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002725 eV
added-field ion interaction -21.721796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17933E+00 rms(broyden)= 0.17933E+00
rms(prec ) = 0.20143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
21.8125 2.5333 2.5333 1.9037 1.9037 1.2953 1.2953 1.4149 1.1091 1.1091
0.7121 0.7121 0.5582 0.5582 0.6143 0.6143 0.5544 0.5544 0.1176 0.4068
0.3629 0.3146 0.3146 0.3196 0.2868 0.2602 0.2532 0.2441 0.2008 0.1938
0.1757 0.1697 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.92778989
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403580.80548707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00116804
PAW double counting = 61461.69661444 -59839.83239490
entropy T*S EENTRO = 0.00394494
eigenvalues EBANDS = -2370.22356915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70533423 eV
energy without entropy = -414.70927917 energy(sigma->0) = -414.70664921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10562
total energy-change (2. order) :-0.2456963E+00 (-0.8006993E-03)
number of electron 674.0000010 magnetization 2.7124151
augmentation part 200.0855490 magnetization 2.2074943
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.311163 electrons x Angstroem
Tr[quadrupol] -14398.486655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002833 eV
added-field ion interaction -14.720651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12960E+00 rms(broyden)= 0.12959E+00
rms(prec ) = 0.13424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
22.6000 2.5917 2.5917 1.8021 1.8021 1.6653 1.3249 1.3249 1.1424 1.1424
0.7344 0.7344 0.5582 0.5582 0.6633 0.6633 0.5568 0.5568 0.1176 0.4162
0.3804 0.3155 0.3155 0.3238 0.3150 0.2984 0.2576 0.2441 0.2495 0.2008
0.1938 0.1756 0.1699 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.92882761
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403568.00779839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65312264
PAW double counting = 61471.62556573 -59849.92130335
entropy T*S EENTRO = 0.00298009
eigenvalues EBANDS = -2389.75902445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95103054 eV
energy without entropy = -414.95401063 energy(sigma->0) = -414.95202390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10385
total energy-change (2. order) :-0.2206860E+00 (-0.4026501E-03)
number of electron 674.0000010 magnetization 2.2076661
augmentation part 200.0930484 magnetization 1.8066116
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.287176 electrons x Angstroem
Tr[quadrupol] -14398.392138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002413 eV
added-field ion interaction -10.158576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10876E+00 rms(broyden)= 0.10876E+00
rms(prec ) = 0.11635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
23.0461 2.8250 2.8250 1.9724 1.6861 1.6861 1.3529 1.3529 1.0513 1.0513
0.8154 0.8154 0.6783 0.6783 0.5583 0.5583 0.5596 0.5596 0.5350 0.5350
0.1176 0.3622 0.3148 0.3148 0.3361 0.3036 0.2891 0.2577 0.2452 0.2452
0.2008 0.1938 0.1756 0.1698 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.49132219
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403557.99031110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36952940
PAW double counting = 61464.04670101 -59842.29593291
entropy T*S EENTRO = 0.00126324
eigenvalues EBANDS = -2404.32088792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.17171651 eV
energy without entropy = -415.17297975 energy(sigma->0) = -415.17213759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11011
total energy-change (2. order) :-0.1103376E+00 (-0.4888030E-03)
number of electron 674.0000010 magnetization 1.9808509
augmentation part 200.1059568 magnetization 1.6764741
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.233920 electrons x Angstroem
Tr[quadrupol] -14397.660790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001601 eV
added-field ion interaction -11.764331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10365E+00 rms(broyden)= 0.10365E+00
rms(prec ) = 0.12125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
23.1489 3.1547 3.1547 2.0659 1.6664 1.6664 1.3698 1.3698 1.0037 1.0037
0.9203 0.9203 0.5582 0.5582 0.6766 0.6766 0.6368 0.6368 0.5480 0.5480
0.1176 0.3697 0.3697 0.3148 0.3148 0.3147 0.2898 0.2843 0.2580 0.2443
0.2443 0.2008 0.1938 0.1756 0.1699 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.88637874
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403540.20846418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18995037
PAW double counting = 61463.37824797 -59841.59244224
entropy T*S EENTRO = 0.00014112
eigenvalues EBANDS = -2420.46246548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28205412 eV
energy without entropy = -415.28219524 energy(sigma->0) = -415.28210116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12082
total energy-change (2. order) :-0.1001924E+00 (-0.9202164E-03)
number of electron 674.0000010 magnetization 1.7959506
augmentation part 200.1272724 magnetization 1.5315602
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.145212 electrons x Angstroem
Tr[quadrupol] -14396.365536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000617 eV
added-field ion interaction -7.736297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79989E-01 rms(broyden)= 0.79985E-01
rms(prec ) = 0.90389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
23.3143 3.4619 3.4619 2.1531 1.6771 1.6771 1.3771 1.3771 1.1078 1.1078
0.9999 0.8261 0.7576 0.7576 0.5582 0.5582 0.6256 0.6256 0.5536 0.5536
0.4217 0.1176 0.3710 0.3150 0.3150 0.3232 0.3054 0.2903 0.2578 0.2475
0.2440 0.2008 0.1938 0.2117 0.1756 0.1699 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91539713
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403507.93947843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98756468
PAW double counting = 61476.21319116 -59854.45963109
entropy T*S EENTRO = -0.00037190
eigenvalues EBANDS = -2456.62551767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38224653 eV
energy without entropy = -415.38187463 energy(sigma->0) = -415.38212256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11907
total energy-change (2. order) :-0.9702476E-01 (-0.7381274E-03)
number of electron 674.0000010 magnetization 1.2881382
augmentation part 200.1435666 magnetization 1.0473273
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.071078 electrons x Angstroem
Tr[quadrupol] -14395.221203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction -3.150515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61362E-01 rms(broyden)= 0.61358E-01
rms(prec ) = 0.63832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
23.6930 3.7127 3.7127 2.4407 1.6610 1.6610 1.3763 1.3763 1.2305 1.1793
1.1793 0.7959 0.7959 0.7671 0.5582 0.5582 0.6392 0.6392 0.5486 0.5486
0.4633 0.1176 0.3844 0.3531 0.3152 0.3152 0.3175 0.2905 0.2830 0.2578
0.2444 0.2444 0.2008 0.1938 0.1699 0.1701 0.1757 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.50164834
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403479.05067582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80556209
PAW double counting = 61488.26568309 -59866.54304356
entropy T*S EENTRO = -0.00059097
eigenvalues EBANDS = -2489.98445403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47927129 eV
energy without entropy = -415.47868032 energy(sigma->0) = -415.47907430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12578
total energy-change (2. order) :-0.8864033E-01 (-0.1225903E-02)
number of electron 674.0000010 magnetization 0.8536877
augmentation part 200.1668506 magnetization 0.6825819
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.024980 electrons x Angstroem
Tr[quadrupol] -14393.549657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 0.734571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51101E-01 rms(broyden)= 0.51096E-01
rms(prec ) = 0.55537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
24.0024 4.4667 2.9946 2.9946 1.3752 1.3752 1.5681 1.5681 1.5319 1.1630
1.1630 0.8199 0.8199 0.7780 0.5582 0.5582 0.6681 0.6681 0.5647 0.5647
0.4949 0.4949 0.1176 0.3792 0.3150 0.3150 0.3410 0.3225 0.2890 0.2750
0.2576 0.2443 0.2443 0.2008 0.1938 0.1756 0.1704 0.1698 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38686338
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403438.56194443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60955405
PAW double counting = 61499.06962323 -59877.35648333
entropy T*S EENTRO = -0.00101943
eigenvalues EBANDS = -2534.24110467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56791162 eV
energy without entropy = -415.56689219 energy(sigma->0) = -415.56757181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11639
total energy-change (2. order) :-0.4775929E-01 (-0.6060061E-03)
number of electron 674.0000010 magnetization 0.3722643
augmentation part 200.1804026 magnetization 0.2620946
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.063078 electrons x Angstroem
Tr[quadrupol] -14392.554423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 4.489748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53925E-01 rms(broyden)= 0.53924E-01
rms(prec ) = 0.65217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
24.3434 6.2746 2.8384 2.8384 2.1658 1.6010 1.6010 1.3736 1.3736 1.0751
1.0751 0.9436 0.9436 0.5582 0.5582 0.7032 0.7032 0.6747 0.6747 0.5597
0.5254 0.5254 0.1176 0.3941 0.3595 0.3148 0.3148 0.3239 0.2918 0.2918
0.2639 0.2580 0.2441 0.2441 0.2008 0.1938 0.1756 0.1699 0.1702 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.14194244
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403414.28679466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50410588
PAW double counting = 61504.06222941 -59882.36303451
entropy T*S EENTRO = -0.00119437
eigenvalues EBANDS = -2562.19952467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61567091 eV
energy without entropy = -415.61447654 energy(sigma->0) = -415.61527279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11630
total energy-change (2. order) :-0.4252642E-01 (-0.6118486E-03)
number of electron 674.0000010 magnetization 0.1092646
augmentation part 200.1886877 magnetization 0.0733825
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.118519 electrons x Angstroem
Tr[quadrupol] -14391.619786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000411 eV
added-field ion interaction 5.606978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32641E-01 rms(broyden)= 0.32639E-01
rms(prec ) = 0.34761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
24.6383 7.4019 2.8208 2.8208 2.3903 1.6233 1.6233 1.3728 1.3728 1.0731
1.0731 1.0332 1.0332 0.5582 0.5582 0.7054 0.7054 0.6674 0.6674 0.5379
0.5379 0.5628 0.5110 0.1176 0.3797 0.3550 0.3149 0.3149 0.3223 0.2891
0.2891 0.2575 0.2553 0.2440 0.2440 0.2008 0.1938 0.1756 0.1699 0.1702
0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.25887823
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403395.58273134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42487105
PAW double counting = 61510.59409759 -59888.94415062
entropy T*S EENTRO = -0.00140150
eigenvalues EBANDS = -2581.93436032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65819733 eV
energy without entropy = -415.65679583 energy(sigma->0) = -415.65773017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.5734278E-01 (-0.2844882E-03)
number of electron 674.0000010 magnetization -0.1185372
augmentation part 200.1859483 magnetization -0.1099591
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.112300 electrons x Angstroem
Tr[quadrupol] -14391.403047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction 8.328273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30416E-01 rms(broyden)= 0.30416E-01
rms(prec ) = 0.34333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4923
24.9240 8.0493 2.9340 2.9340 2.3746 1.6320 1.6320 1.3729 1.3729 1.1556
1.1556 1.0638 1.0638 0.7393 0.7393 0.5582 0.5582 0.6614 0.6614 0.6154
0.5612 0.5612 0.5325 0.4137 0.1176 0.3628 0.3149 0.3149 0.3314 0.3233
0.2851 0.2851 0.2571 0.2506 0.2438 0.2438 0.2008 0.1938 0.1756 0.1699
0.1702 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.98021457
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403390.14051229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36728260
PAW double counting = 61512.84540944 -59891.21798726
entropy T*S EENTRO = -0.00130039
eigenvalues EBANDS = -2590.07524635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71554011 eV
energy without entropy = -415.71423972 energy(sigma->0) = -415.71510665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.3955373E-01 (-0.2747727E-03)
number of electron 674.0000010 magnetization -0.2486576
augmentation part 200.1777692 magnetization -0.1949938
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.095252 electrons x Angstroem
Tr[quadrupol] -14391.364043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction 8.485002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23681E-01 rms(broyden)= 0.23681E-01
rms(prec ) = 0.26726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
25.1773 8.3727 3.1516 3.1516 2.3065 1.6617 1.6617 1.3730 1.3730 1.2451
1.2451 1.0828 1.0828 0.5582 0.5582 0.7681 0.7681 0.6735 0.6735 0.7020
0.7020 0.5377 0.5197 0.5197 0.1176 0.3899 0.3589 0.3149 0.3149 0.3236
0.3096 0.2887 0.2811 0.2575 0.2493 0.2437 0.2437 0.2008 0.1938 0.1756
0.1699 0.1702 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.13704743
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403390.53301923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34373020
PAW double counting = 61510.76720091 -59889.13453650
entropy T*S EENTRO = -0.00117997
eigenvalues EBANDS = -2589.86093628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75509384 eV
energy without entropy = -415.75391388 energy(sigma->0) = -415.75470052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11202
total energy-change (2. order) :-0.4066561E-01 (-0.1696796E-03)
number of electron 674.0000010 magnetization -0.2961298
augmentation part 200.1723611 magnetization -0.2126763
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.083113 electrons x Angstroem
Tr[quadrupol] -14391.389771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction 7.899605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19540E-01 rms(broyden)= 0.19540E-01
rms(prec ) = 0.20537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
25.3151 8.8002 3.3417 3.3417 2.3111 1.3731 1.3731 1.6214 1.6214 1.6022
1.2749 1.0714 1.0714 0.8716 0.8716 0.5582 0.5582 0.7176 0.7176 0.6653
0.6653 0.5202 0.5202 0.4813 0.4813 0.1176 0.3659 0.3595 0.3148 0.3148
0.3260 0.2958 0.2958 0.2773 0.2575 0.2481 0.2436 0.2436 0.2008 0.1938
0.1756 0.1699 0.1702 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.55171356
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403392.75800523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31775860
PAW double counting = 61507.70485950 -59886.07121949
entropy T*S EENTRO = -0.00102775
eigenvalues EBANDS = -2587.06643821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79575945 eV
energy without entropy = -415.79473170 energy(sigma->0) = -415.79541687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11702
total energy-change (2. order) :-0.6090961E-01 (-0.1791820E-03)
number of electron 674.0000010 magnetization -0.2004205
augmentation part 200.1675517 magnetization -0.1081514
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.071281 electrons x Angstroem
Tr[quadrupol] -14391.364806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 7.200392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16169E-01 rms(broyden)= 0.16169E-01
rms(prec ) = 0.17623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
25.2121 9.1862 2.7711 2.7711 1.8366 1.8366 1.3608 1.3608 1.2401 1.2401
1.1178 1.1178 0.8827 0.8827 0.6696 0.6696 0.6604 0.6604 0.5534 0.5534
0.0917 0.4082 0.3451 0.3451 0.3478 0.1760 0.1681 0.1689 0.1720 0.1938
0.2000 0.3126 0.3126 0.3023 0.2963 0.2769 0.2548 0.2439 0.2439 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.85255438
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403394.68408658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27077071
PAW double counting = 61505.32717024 -59883.69921839
entropy T*S EENTRO = -0.00104882
eigenvalues EBANDS = -2584.44941019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85666906 eV
energy without entropy = -415.85562024 energy(sigma->0) = -415.85631946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11571
total energy-change (2. order) :-0.4551757E-01 (-0.1084194E-03)
number of electron 674.0000010 magnetization -0.1023148
augmentation part 200.1606342 magnetization -0.0398455
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.059532 electrons x Angstroem
Tr[quadrupol] -14391.301907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction 4.237335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11733E-01 rms(broyden)= 0.11732E-01
rms(prec ) = 0.12844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
25.1266 9.8486 2.7490 2.7490 2.0181 2.0181 1.3758 1.3758 1.3174 1.3174
1.0067 1.0067 0.9822 0.9822 0.6570 0.6570 0.6736 0.6736 0.5494 0.5494
0.4600 0.1017 0.3779 0.3561 0.3561 0.1679 0.1689 0.1721 0.1760 0.1939
0.2000 0.3115 0.3115 0.3197 0.3197 0.2927 0.2746 0.2549 0.2438 0.2438
0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.88954228
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403398.57359536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24784705
PAW double counting = 61501.45778868 -59879.79434200
entropy T*S EENTRO = -0.00118183
eigenvalues EBANDS = -2577.65484502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90218663 eV
energy without entropy = -415.90100480 energy(sigma->0) = -415.90179269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.2893687E-01 (-0.4077940E-04)
number of electron 674.0000010 magnetization -0.0459388
augmentation part 200.1587936 magnetization -0.0088294
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.052165 electrons x Angstroem
Tr[quadrupol] -14391.226527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 3.090388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78499E-02 rms(broyden)= 0.78490E-02
rms(prec ) = 0.95868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
25.0826 10.3597 2.7808 2.4026 2.4026 2.2067 1.3816 1.3816 1.3229 1.3229
1.1179 1.1179 0.9612 0.9612 0.7226 0.7226 0.6510 0.6510 0.5486 0.5486
0.5431 0.1031 0.4238 0.3711 0.3459 0.3459 0.1678 0.1689 0.1721 0.1760
0.1939 0.2000 0.3249 0.3249 0.3017 0.3017 0.2911 0.2705 0.2549 0.2439
0.2439 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.74261946
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403398.80465735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22323615
PAW double counting = 61500.88855331 -59879.21780178
entropy T*S EENTRO = -0.00133738
eigenvalues EBANDS = -2576.28833548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93112350 eV
energy without entropy = -415.92978612 energy(sigma->0) = -415.93067771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10079
total energy-change (2. order) :-0.1722880E-01 (-0.2025966E-04)
number of electron 674.0000010 magnetization -0.0281617
augmentation part 200.1581348 magnetization -0.0050692
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.045026 electrons x Angstroem
Tr[quadrupol] -14391.224265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 2.398802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74158E-02 rms(broyden)= 0.74155E-02
rms(prec ) = 0.10249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
25.0122 11.0454 2.7805 2.7805 2.3103 2.3103 1.3777 1.3777 1.3905 1.3905
1.2393 1.2393 1.0012 1.0012 0.7425 0.7425 0.6564 0.6564 0.6086 0.6086
0.5533 0.5533 0.0916 0.3926 0.1680 0.1689 0.1718 0.1760 0.1939 0.2002
0.3578 0.3403 0.3403 0.3233 0.3042 0.3042 0.2907 0.2965 0.2699 0.2561
0.2439 0.2439 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.05105391
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403399.57288955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20858005
PAW double counting = 61500.18563847 -59878.51230150
entropy T*S EENTRO = -0.00138482
eigenvalues EBANDS = -2574.83364844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94835230 eV
energy without entropy = -415.94696748 energy(sigma->0) = -415.94789069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9495
total energy-change (2. order) :-0.8774941E-02 (-0.1220846E-04)
number of electron 674.0000010 magnetization -0.0288640
augmentation part 200.1582423 magnetization -0.0128385
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.038198 electrons x Angstroem
Tr[quadrupol] -14391.273025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 2.149009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57087E-02 rms(broyden)= 0.57085E-02
rms(prec ) = 0.77940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
24.9581 11.6288 3.2283 2.9036 2.2624 2.2624 1.3756 1.3756 1.3577 1.3577
1.3452 1.3452 0.9963 0.9963 0.7764 0.7318 0.7318 0.6634 0.6634 0.6448
0.5569 0.5569 0.0847 0.4032 0.3761 0.3418 0.3418 0.3336 0.3204 0.3043
0.3043 0.1759 0.1681 0.1689 0.1718 0.1939 0.2003 0.2909 0.2825 0.2669
0.2562 0.2439 0.2439 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80127745
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403400.74908151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20126676
PAW double counting = 61499.27714212 -59877.60231889
entropy T*S EENTRO = -0.00137026
eigenvalues EBANDS = -2573.41064249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95712724 eV
energy without entropy = -415.95575698 energy(sigma->0) = -415.95667049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9187
total energy-change (2. order) :-0.4073120E-02 (-0.9094759E-05)
number of electron 674.0000010 magnetization -0.0046751
augmentation part 200.1585143 magnetization 0.0068506
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.031245 electrons x Angstroem
Tr[quadrupol] -14391.344276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 2.130705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43550E-02 rms(broyden)= 0.43546E-02
rms(prec ) = 0.58929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
17.9638 9.4104 3.1857 2.5336 1.6356 1.6356 1.1200 1.1200 1.5911 1.4234
1.4234 0.9172 0.9172 0.6843 0.6843 0.6817 0.6817 0.5986 0.5986 0.4871
0.0808 0.3868 0.3636 0.3499 0.1684 0.1691 0.1724 0.1772 0.1924 0.3213
0.3143 0.2997 0.2997 0.2298 0.2862 0.2719 0.2441 0.2441 0.2618 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78298779
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403402.06141402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19827074
PAW double counting = 61498.30738526 -59876.62968779
entropy T*S EENTRO = -0.00137196
eigenvalues EBANDS = -2572.08396996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96120036 eV
energy without entropy = -415.95982840 energy(sigma->0) = -415.96074304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7012
total energy-change (2. order) :-0.3918084E-04 (-0.2125600E-05)
number of electron 674.0000010 magnetization -0.0241089
augmentation part 200.1595023 magnetization -0.0184613
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.032108 electrons x Angstroem
Tr[quadrupol] -14391.351120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 2.381134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32608E-02 rms(broyden)= 0.32605E-02
rms(prec ) = 0.44237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
18.3527 9.4177 3.6300 2.4956 1.6445 1.6445 1.6740 1.6740 1.1271 1.1271
1.2130 0.9615 0.9615 0.7467 0.7467 0.6854 0.6854 0.6103 0.6103 0.4848
0.0815 0.4084 0.3776 0.3596 0.3522 0.1924 0.1684 0.1691 0.1724 0.1771
0.3219 0.3095 0.2993 0.2847 0.2847 0.2294 0.2717 0.2528 0.2436 0.2436
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.03341443
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403401.94570397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19881161
PAW double counting = 61498.45727333 -59876.77772967
entropy T*S EENTRO = -0.00135361
eigenvalues EBANDS = -2572.45255124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96123954 eV
energy without entropy = -415.95988593 energy(sigma->0) = -415.96078834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7380
total energy-change (2. order) :-0.8600866E-03 (-0.2488429E-05)
number of electron 674.0000010 magnetization -0.0143248
augmentation part 200.1595520 magnetization -0.0062874
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.028152 electrons x Angstroem
Tr[quadrupol] -14391.396646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 2.255761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28340E-02 rms(broyden)= 0.28338E-02
rms(prec ) = 0.39669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
18.6179 9.6611 3.8955 2.2984 2.0917 1.6402 1.6402 1.6714 1.1134 1.1134
1.2033 1.2033 0.9457 0.9457 0.6832 0.6832 0.7287 0.6291 0.6291 0.5283
0.5283 0.0788 0.3899 0.3641 0.3641 0.1920 0.1684 0.1691 0.1769 0.1725
0.3280 0.3215 0.2258 0.3002 0.2978 0.2811 0.2811 0.2714 0.2441 0.2441
0.2465 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90804916
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403402.87045417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19919531
PAW double counting = 61498.24857824 -59876.56931167
entropy T*S EENTRO = -0.00136834
eigenvalues EBANDS = -2571.40338775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96209963 eV
energy without entropy = -415.96073129 energy(sigma->0) = -415.96164351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6655
total energy-change (2. order) :-0.2139855E-03 (-0.9841320E-06)
number of electron 674.0000010 magnetization -0.0074069
augmentation part 200.1591095 magnetization -0.0020595
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.025028 electrons x Angstroem
Tr[quadrupol] -14391.432720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 2.080089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30293E-02 rms(broyden)= 0.30291E-02
rms(prec ) = 0.43629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
18.6719 10.1239 4.1765 2.3086 2.3086 1.6567 1.6567 1.6358 1.1035 1.1035
1.2902 1.2902 0.9691 0.9691 0.7351 0.7351 0.6733 0.6733 0.6203 0.6203
0.5270 0.0876 0.4100 0.3875 0.3581 0.3581 0.1920 0.1684 0.1691 0.1729
0.1774 0.3279 0.3188 0.2249 0.2930 0.2930 0.2865 0.2865 0.2712 0.2440
0.2440 0.2462 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73238174
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403403.72391046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20097378
PAW double counting = 61498.59741776 -59876.92019355
entropy T*S EENTRO = -0.00137856
eigenvalues EBANDS = -2570.37420390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96231361 eV
energy without entropy = -415.96093506 energy(sigma->0) = -415.96185409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6820
total energy-change (2. order) :-0.3054185E-03 (-0.1087705E-05)
number of electron 674.0000010 magnetization -0.0115468
augmentation part 200.1589292 magnetization -0.0082079
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.022059 electrons x Angstroem
Tr[quadrupol] -14391.464975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.833363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23773E-02 rms(broyden)= 0.23770E-02
rms(prec ) = 0.34331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
18.6713 10.5132 4.3931 2.3460 2.3460 1.6655 1.6655 1.5863 1.5863 1.1146
1.1146 1.0998 0.9550 0.9550 0.9196 0.7814 0.6698 0.6698 0.6263 0.6263
0.5596 0.0955 0.4525 0.3988 0.3782 0.3551 0.3551 0.1920 0.1683 0.1691
0.1730 0.1777 0.3258 0.3186 0.2246 0.2932 0.2932 0.2832 0.2832 0.2711
0.2441 0.2441 0.2462 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48565980
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403404.53786425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20245773
PAW double counting = 61498.75558914 -59877.07902293
entropy T*S EENTRO = -0.00137648
eigenvalues EBANDS = -2569.31466161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96261903 eV
energy without entropy = -415.96124255 energy(sigma->0) = -415.96216021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6154
total energy-change (2. order) :-0.2817926E-03 (-0.8301862E-06)
number of electron 674.0000010 magnetization -0.0114386
augmentation part 200.1590922 magnetization -0.0076946
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.020362 electrons x Angstroem
Tr[quadrupol] -14391.467071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.327812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11798E-02 rms(broyden)= 0.11793E-02
rms(prec ) = 0.16075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
12.9066 10.3361 4.1517 2.3957 1.7845 1.7845 1.7584 1.3032 1.3032 1.1410
1.1410 0.9521 0.9521 0.8380 0.7066 0.7066 0.7150 0.6259 0.5316 0.0847
0.3869 0.3869 0.3620 0.3620 0.1691 0.1683 0.1774 0.1726 0.2083 0.3208
0.3125 0.2939 0.2939 0.2864 0.2864 0.2704 0.2529 0.2499 0.2425 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98011131
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403405.02874690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20286978
PAW double counting = 61498.61945410 -59876.94234237
entropy T*S EENTRO = -0.00137602
eigenvalues EBANDS = -2568.31947029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96290082 eV
energy without entropy = -415.96152481 energy(sigma->0) = -415.96244215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5591
total energy-change (2. order) :-0.1177805E-03 (-0.3568377E-06)
number of electron 674.0000010 magnetization -0.0093596
augmentation part 200.1591341 magnetization -0.0058271
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.019535 electrons x Angstroem
Tr[quadrupol] -14391.478031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.157336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62423E-03 rms(broyden)= 0.62323E-03
rms(prec ) = 0.67916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
13.2845 10.6912 4.1828 2.4020 1.9797 1.9797 1.6917 1.2819 1.2819 1.1342
1.1342 0.9588 0.9588 0.9408 0.7236 0.7236 0.7055 0.6496 0.5553 0.0783
0.4490 0.4490 0.3840 0.3724 0.3570 0.1692 0.1682 0.1731 0.1758 0.2078
0.3171 0.2939 0.2939 0.2880 0.2880 0.2804 0.2709 0.2419 0.2441 0.2511
0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80963552
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403405.37950546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20322262
PAW double counting = 61498.55151801 -59876.87425399
entropy T*S EENTRO = -0.00137358
eigenvalues EBANDS = -2567.79886130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96301861 eV
energy without entropy = -415.96164503 energy(sigma->0) = -415.96256075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4046
total energy-change (2. order) :-0.6767771E-04 (-0.1379880E-06)
number of electron 674.0000010 magnetization -0.0051435
augmentation part 200.1591059 magnetization -0.0019809
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.018741 electrons x Angstroem
Tr[quadrupol] -14391.488920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.110249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50823E-03 rms(broyden)= 0.50711E-03
rms(prec ) = 0.54161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
12.7869 11.6979 4.1948 2.3812 2.2500 2.2500 1.2314 1.2314 1.6672 1.1924
1.1924 1.1170 0.9854 0.9854 0.7311 0.7311 0.7245 0.7245 0.6065 0.5240
0.0780 0.4543 0.3853 0.3720 0.3720 0.1683 0.1691 0.1759 0.1732 0.3417
0.2073 0.3173 0.2955 0.2955 0.2863 0.2863 0.2705 0.2539 0.2539 0.2419
0.2441 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76255010
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403405.62348362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20351405
PAW double counting = 61498.55582567 -59876.87904755
entropy T*S EENTRO = -0.00137376
eigenvalues EBANDS = -2567.50767076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96308628 eV
energy without entropy = -415.96171252 energy(sigma->0) = -415.96262836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.8132966E-04 (-0.1264209E-06)
number of electron 674.0000010 magnetization -0.0013141
augmentation part 200.1590748 magnetization 0.0006963
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.018096 electrons x Angstroem
Tr[quadrupol] -14391.497936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.072046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33709E-03 rms(broyden)= 0.33541E-03
rms(prec ) = 0.36084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3111
12.3720 12.3720 4.1991 2.4163 2.4070 2.4070 1.2676 1.2676 1.5447 1.5447
0.9876 0.9876 1.0427 1.0427 0.8065 0.7438 0.7438 0.7128 0.6011 0.6011
0.5022 0.0768 0.4110 0.3777 0.3760 0.3539 0.1682 0.1690 0.1760 0.1725
0.2072 0.3301 0.3148 0.2942 0.2942 0.2881 0.2881 0.2703 0.2409 0.2442
0.2514 0.2514 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72434765
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403405.82615917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20370477
PAW double counting = 61498.57464626 -59876.89801483
entropy T*S EENTRO = -0.00137377
eigenvalues EBANDS = -2567.26691810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96316761 eV
energy without entropy = -415.96179384 energy(sigma->0) = -415.96270969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4177
total energy-change (2. order) :-0.7686031E-04 (-0.1122668E-06)
number of electron 674.0000010 magnetization -0.0005714
augmentation part 200.1590783 magnetization 0.0004375
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.018780 electrons x Angstroem
Tr[quadrupol] -14391.468617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.440200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85962E-03 rms(broyden)= 0.85894E-03
rms(prec ) = 0.12565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
12.4175 12.4175 4.2198 2.6147 2.3526 2.3526 1.7157 1.7157 1.2246 1.2246
0.9984 0.9984 1.0638 1.0638 0.8858 0.7499 0.7499 0.7278 0.6365 0.6365
0.5325 0.0501 0.4156 0.4156 0.3854 0.3720 0.3577 0.1691 0.1683 0.1724
0.1753 0.2076 0.3321 0.3112 0.3112 0.2951 0.2793 0.2842 0.2697 0.2365
0.2515 0.2498 0.2445 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09250044
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403405.92010984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20372190
PAW double counting = 61498.55474536 -59876.87786175
entropy T*S EENTRO = -0.00137230
eigenvalues EBANDS = -2566.54146786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96324447 eV
energy without entropy = -415.96187218 energy(sigma->0) = -415.96278704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3046
total energy-change (2. order) :-0.5671899E-04 (-0.4259186E-07)
number of electron 674.0000010 magnetization -0.0010730
augmentation part 200.1590905 magnetization -0.0005013
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.018334 electrons x Angstroem
Tr[quadrupol] -14391.458826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.156230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17571E-03 rms(broyden)= 0.17237E-03
rms(prec ) = 0.18827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
10.3954 7.6256 4.2307 2.6919 2.6919 1.9599 1.6610 1.6610 0.9310 0.9310
0.8187 0.8187 1.0378 0.9524 0.9524 0.7473 0.7473 0.6930 0.0364 0.5640
0.5640 0.4234 0.4234 0.3866 0.2014 0.1754 0.1707 0.1686 0.3558 0.3186
0.3186 0.3164 0.2971 0.2786 0.2786 0.2727 0.2388 0.2500 0.2468 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80853086
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403405.97648803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20359461
PAW double counting = 61498.47872565 -59876.80150291
entropy T*S EENTRO = -0.00137438
eigenvalues EBANDS = -2566.20138657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96330119 eV
energy without entropy = -415.96192681 energy(sigma->0) = -415.96284307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3686
total energy-change (2. order) :-0.8980966E-04 (-0.7786868E-07)
number of electron 674.0000010 magnetization -0.0008163
augmentation part 200.1590678 magnetization -0.0001557
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.017569 electrons x Angstroem
Tr[quadrupol] -14391.457844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.044873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74769E-03 rms(broyden)= 0.74691E-03
rms(prec ) = 0.10851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
10.4065 7.7624 4.2341 2.7718 2.7718 1.9496 1.6862 1.6862 0.8212 0.8212
0.9467 0.9467 1.0598 0.9446 0.9446 0.7503 0.7503 0.6937 0.0306 0.5717
0.5717 0.4456 0.4456 0.3947 0.3654 0.1754 0.1706 0.1686 0.2011 0.3387
0.3160 0.3160 0.3030 0.2861 0.2750 0.2721 0.2372 0.2545 0.2545 0.2462
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69717482
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403406.02630392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20350164
PAW double counting = 61498.46001675 -59876.78274729
entropy T*S EENTRO = -0.00137710
eigenvalues EBANDS = -2566.04025548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96339100 eV
energy without entropy = -415.96201390 energy(sigma->0) = -415.96293197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2830
total energy-change (2. order) :-0.3550841E-04 (-0.2665058E-07)
number of electron 674.0000010 magnetization -0.0008633
augmentation part 200.1590599 magnetization -0.0003011
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.017291 electrons x Angstroem
Tr[quadrupol] -14391.460182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.044163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76463E-03 rms(broyden)= 0.76389E-03
rms(prec ) = 0.11275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
10.4158 8.0031 4.3670 2.9038 2.9038 1.9026 1.7357 1.7357 0.8292 0.8292
1.1728 1.0383 1.0383 0.8424 0.8424 0.7830 0.7830 0.7149 0.6946 0.0251
0.5765 0.5061 0.5061 0.4040 0.3716 0.3609 0.1753 0.1706 0.1686 0.2009
0.1987 0.3251 0.3125 0.3125 0.3030 0.2774 0.2774 0.2712 0.2512 0.2424
0.2467 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69646520
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403406.05602630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20348940
PAW double counting = 61498.45916506 -59876.78184438
entropy T*S EENTRO = -0.00137625
eigenvalues EBANDS = -2566.00989881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96342651 eV
energy without entropy = -415.96205026 energy(sigma->0) = -415.96296776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2919
total energy-change (2. order) :-0.3608312E-04 (-0.2951418E-07)
number of electron 674.0000010 magnetization -0.0013617
augmentation part 200.1590570 magnetization -0.0008426
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.016975 electrons x Angstroem
Tr[quadrupol] -14391.464171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.043356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58208E-03 rms(broyden)= 0.58111E-03
rms(prec ) = 0.86079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
10.4236 7.9897 4.7877 3.4687 2.6415 1.9189 1.7168 1.7168 1.3034 0.8626
0.8626 1.0386 1.0386 0.8233 0.8233 0.9187 0.7603 0.7603 0.7131 0.0234
0.5906 0.5906 0.4553 0.4497 0.1685 0.1702 0.1778 0.1752 0.2003 0.3872
0.3667 0.3455 0.3115 0.3115 0.3159 0.3020 0.2785 0.2785 0.2715 0.2402
0.2504 0.2471 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69565890
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403406.11202076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20352027
PAW double counting = 61498.45595184 -59876.77862425
entropy T*S EENTRO = -0.00137667
eigenvalues EBANDS = -2565.95317149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96346259 eV
energy without entropy = -415.96208592 energy(sigma->0) = -415.96300370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2686
total energy-change (2. order) :-0.2406044E-04 (-0.1757021E-07)
number of electron 674.0000010 magnetization -0.0007101
augmentation part 200.1590612 magnetization -0.0001486
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.016665 electrons x Angstroem
Tr[quadrupol] -14391.470850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.092286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38689E-03 rms(broyden)= 0.38544E-03
rms(prec ) = 0.56539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2083
10.4841 7.9816 4.8242 3.6760 2.7878 1.8645 1.8645 1.6605 1.6605 0.8673
0.8673 1.0276 1.0276 1.0131 0.8320 0.8320 0.7981 0.7981 0.6877 0.6877
0.0164 0.5640 0.5640 0.4126 0.4126 0.3834 0.1685 0.1702 0.1776 0.1754
0.2004 0.3563 0.3232 0.3118 0.3118 0.3035 0.2344 0.2854 0.2697 0.2697
0.2715 0.2500 0.2471 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74458875
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403406.17152524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20356189
PAW double counting = 61498.44943140 -59876.77215816
entropy T*S EENTRO = -0.00137552
eigenvalues EBANDS = -2565.94260935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96348665 eV
energy without entropy = -415.96211114 energy(sigma->0) = -415.96302815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2729
total energy-change (2. order) :-0.2578556E-04 (-0.2226845E-07)
number of electron 674.0000010 magnetization -0.0014058
augmentation part 200.1590484 magnetization -0.0010323
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.016327 electrons x Angstroem
Tr[quadrupol] -14391.475847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.139128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30407E-03 rms(broyden)= 0.30221E-03
rms(prec ) = 0.44595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
10.7471 4.6648 4.2446 4.2446 2.5088 1.9595 1.6907 1.6907 1.2527 1.0204
1.0204 0.9166 0.9166 0.6981 0.6981 0.7151 0.7151 0.0123 0.5847 0.5847
0.4864 0.4196 0.1817 0.1782 0.1698 0.1685 0.3866 0.3754 0.3550 0.2116
0.3277 0.3062 0.3062 0.2973 0.2806 0.2711 0.2432 0.2555 0.2474 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79143125
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403406.20424386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20361619
PAW double counting = 61498.44646790 -59876.76914090
entropy T*S EENTRO = -0.00137576
eigenvalues EBANDS = -2565.95686684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96351244 eV
energy without entropy = -415.96213668 energy(sigma->0) = -415.96305385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2411
total energy-change (2. order) :-0.1848346E-04 (-0.8752374E-08)
number of electron 674.0000010 magnetization -0.0013244
augmentation part 200.1590542 magnetization -0.0008406
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.016124 electrons x Angstroem
Tr[quadrupol] -14391.480421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.185509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13864E-03 rms(broyden)= 0.13452E-03
rms(prec ) = 0.18901E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
10.7684 4.6494 4.6494 4.3296 2.4799 2.0420 1.6833 1.6833 1.5245 1.1113
1.0014 0.8911 0.8911 0.7207 0.7207 0.0092 0.7380 0.6852 0.6852 0.5659
0.5659 0.4220 0.1816 0.1762 0.1698 0.1684 0.3855 0.3855 0.2004 0.3583
0.3406 0.3256 0.3046 0.3046 0.2957 0.2807 0.2712 0.2432 0.2474 0.2484
0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83781262
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403406.22683355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20360936
PAW double counting = 61498.44757646 -59876.77030396
entropy T*S EENTRO = -0.00137528
eigenvalues EBANDS = -2565.98061615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96353092 eV
energy without entropy = -415.96215564 energy(sigma->0) = -415.96307250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.1242194E-04 (-0.5375690E-08)
number of electron 674.0000010 magnetization -0.0005526
augmentation part 200.1590576 magnetization -0.0001145
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.015965 electrons x Angstroem
Tr[quadrupol] -14391.486231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.278943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10617E-03 rms(broyden)= 0.10074E-03
rms(prec ) = 0.13522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
10.7917 4.9469 4.5478 4.5478 2.5403 2.0439 1.9089 1.6902 1.6902 1.1560
0.8975 0.8975 0.8708 0.8708 0.6963 0.6963 0.0090 0.7156 0.6846 0.5830
0.5830 0.4280 0.4280 0.1698 0.1683 0.1766 0.1813 0.3916 0.3805 0.1983
0.3561 0.3319 0.3258 0.3049 0.3049 0.2918 0.2806 0.2711 0.2415 0.2534
0.2474 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93124693
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403406.23595864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20359892
PAW double counting = 61498.44916630 -59876.77194294
entropy T*S EENTRO = -0.00137529
eigenvalues EBANDS = -2566.06487818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96354334 eV
energy without entropy = -415.96216805 energy(sigma->0) = -415.96308491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.4233552E-05 (-0.4091533E-08)
number of electron 674.0000010 magnetization -0.0005526
augmentation part 200.1590576 magnetization -0.0001145
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.015835 electrons x Angstroem
Tr[quadrupol] -14391.489524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.323922 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97622523
Ewald energy TEWEN = 353524.57596626
-Hartree energ DENC = -403406.24749508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20362523
PAW double counting = 61498.45425002 -59876.77703366
entropy T*S EENTRO = -0.00137540
eigenvalues EBANDS = -2566.09834349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96354758 eV
energy without entropy = -415.96217218 energy(sigma->0) = -415.96308911
--------------------------------------------------------------------------------------------------------
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 -73.9223 2 -73.9141 3 -73.9151 4 -73.9246 5 -73.9228
6 -73.9248 7 -73.9192 8 -73.9270 9 -73.9321 10 -73.9125
11 -73.9239 12 -73.9113 13 -73.9280 14 -73.9215 15 -73.9265
16 -73.9163 17 -74.4357 18 -74.4496 19 -74.4329 20 -74.4366
21 -74.4341 22 -74.4473 23 -74.4316 24 -74.4525 25 -74.4389
26 -74.4363 27 -74.4396 28 -74.4355 29 -74.4477 30 -74.4432
31 -74.4437 32 -74.4471 33 -74.4624 34 -74.4365 35 -74.4624
36 -74.4420 37 -74.4349 38 -74.4264 39 -74.4382 40 -74.4382
41 -74.4415 42 -74.4373 43 -74.4426 44 -74.4352 45 -74.4247
46 -74.4384 47 -74.4637 48 -74.4285 49 -73.9328 50 -73.9083
51 -73.9535 52 -73.9216 53 -73.9859 54 -73.8926 55 -73.9318
56 -73.9233 57 -73.9219 58 -73.9199 59 -73.9221 60 -73.9248
61 -73.9335 62 -73.9846 63 -73.9075 64 -73.9286 65 -38.5967
66 -39.3060 67 -39.5670 68 -40.0911 69 -76.8458 70 -76.3509
71 -76.0947 72 -75.9104 73 -94.7496
E-fermi : -0.2709 XC(G=0): -5.1317 alpha+bet : -5.3833
Fermi energy: -0.2708897660
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1534 1.00000
2 -20.8235 1.00000
3 -20.4990 1.00000
4 -19.9797 1.00000
5 -10.9110 1.00000
6 -9.8739 1.00000
7 -9.2223 1.00000
8 -8.5942 1.00000
9 -8.5052 1.00000
10 -8.0378 1.00000
11 -8.0346 1.00000
12 -8.0321 1.00000
13 -8.0315 1.00000
14 -8.0284 1.00000
15 -8.0239 1.00000
16 -7.4030 1.00000
17 -7.3488 1.00000
18 -7.1050 1.00000
19 -7.1035 1.00000
20 -7.0996 1.00000
21 -6.9633 1.00000
22 -6.9617 1.00000
23 -6.9597 1.00000
24 -6.9576 1.00000
25 -6.9526 1.00000
26 -6.9444 1.00000
27 -6.9390 1.00000
28 -6.9371 1.00000
29 -6.9350 1.00000
30 -6.5526 1.00000
31 -6.5015 1.00000
32 -6.4970 1.00000
33 -6.4939 1.00000
34 -6.4632 1.00000
35 -6.3514 1.00000
36 -6.2180 1.00000
37 -6.1996 1.00000
38 -6.1984 1.00000
39 -6.1959 1.00000
40 -6.1912 1.00000
41 -6.1903 1.00000
42 -6.1889 1.00000
43 -6.1860 1.00000
44 -6.1853 1.00000
45 -6.1829 1.00000
46 -6.1812 1.00000
47 -6.1783 1.00000
48 -6.1764 1.00000
49 -6.1741 1.00000
50 -6.1674 1.00000
51 -6.0934 1.00000
52 -6.0880 1.00000
53 -6.0836 1.00000
54 -6.0353 1.00000
55 -6.0307 1.00000
56 -6.0289 1.00000
57 -6.0263 1.00000
58 -6.0245 1.00000
59 -6.0211 1.00000
60 -5.8706 1.00000
61 -5.8382 1.00000
62 -5.8320 1.00000
63 -5.8292 1.00000
64 -5.8243 1.00000
65 -5.8204 1.00000
66 -5.7144 1.00000
67 -5.7109 1.00000
68 -5.7062 1.00000
69 -5.7047 1.00000
70 -5.7019 1.00000
71 -5.7006 1.00000
72 -5.4257 1.00000
73 -5.3613 1.00000
74 -5.3612 1.00000
75 -5.3566 1.00000
76 -5.3547 1.00000
77 -5.3537 1.00000
78 -5.3316 1.00000
79 -5.2690 1.00000
80 -5.2611 1.00000
81 -5.2334 1.00000
82 -5.2176 1.00000
83 -5.2066 1.00000
84 -5.1954 1.00000
85 -5.1919 1.00000
86 -5.1905 1.00000
87 -5.1740 1.00000
88 -5.1590 1.00000
89 -5.1554 1.00000
90 -5.1519 1.00000
91 -5.1513 1.00000
92 -5.1500 1.00000
93 -5.1221 1.00000
94 -4.9623 1.00000
95 -4.7580 1.00000
96 -4.7550 1.00000
97 -4.7445 1.00000
98 -4.7411 1.00000
99 -4.7376 1.00000
100 -4.7313 1.00000
101 -4.6974 1.00000
102 -4.6941 1.00000
103 -4.6894 1.00000
104 -4.6858 1.00000
105 -4.6842 1.00000
106 -4.6816 1.00000
107 -4.6802 1.00000
108 -4.6795 1.00000
109 -4.6779 1.00000
110 -4.6768 1.00000
111 -4.6703 1.00000
112 -4.6475 1.00000
113 -4.5613 1.00000
114 -4.5536 1.00000
115 -4.5499 1.00000
116 -4.5486 1.00000
117 -4.5452 1.00000
118 -4.5444 1.00000
119 -4.2890 1.00000
120 -4.2828 1.00000
121 -4.2655 1.00000
122 -4.2630 1.00000
123 -4.2580 1.00000
124 -4.2499 1.00000
125 -4.2464 1.00000
126 -4.2440 1.00000
127 -4.2395 1.00000
128 -4.1756 1.00000
129 -4.1738 1.00000
130 -4.1667 1.00000
131 -4.1306 1.00000
132 -4.1141 1.00000
133 -4.1084 1.00000
134 -4.1017 1.00000
135 -4.0991 1.00000
136 -4.0921 1.00000
137 -4.0914 1.00000
138 -4.0016 1.00000
139 -3.9592 1.00000
140 -3.9555 1.00000
141 -3.9550 1.00000
142 -3.9502 1.00000
143 -3.9421 1.00000
144 -3.9403 1.00000
145 -3.9372 1.00000
146 -3.9365 1.00000
147 -3.8385 1.00000
148 -3.8260 1.00000
149 -3.8244 1.00000
150 -3.7278 1.00000
151 -3.7256 1.00000
152 -3.7193 1.00000
153 -3.7164 1.00000
154 -3.7146 1.00000
155 -3.7062 1.00000
156 -3.6350 1.00000
157 -3.6328 1.00000
158 -3.6239 1.00000
159 -3.5411 1.00000
160 -3.4731 1.00000
161 -3.4707 1.00000
162 -3.4667 1.00000
163 -3.4632 1.00000
164 -3.4599 1.00000
165 -3.4589 1.00000
166 -3.3792 1.00000
167 -3.3648 1.00000
168 -3.3635 1.00000
169 -3.3582 1.00000
170 -3.3517 1.00000
171 -3.3456 1.00000
172 -3.3386 1.00000
173 -3.3128 1.00000
174 -3.3031 1.00000
175 -3.2926 1.00000
176 -3.2880 1.00000
177 -3.2789 1.00000
178 -3.2774 1.00000
179 -3.2733 1.00000
180 -3.2708 1.00000
181 -3.2691 1.00000
182 -3.2664 1.00000
183 -3.2640 1.00000
184 -3.2610 1.00000
185 -3.2578 1.00000
186 -3.2574 1.00000
187 -3.2536 1.00000
188 -3.2508 1.00000
189 -3.2498 1.00000
190 -3.2431 1.00000
191 -3.2419 1.00000
192 -3.2389 1.00000
193 -3.2080 1.00000
194 -3.1427 1.00000
195 -3.1381 1.00000
196 -3.1293 1.00000
197 -3.1238 1.00000
198 -3.1217 1.00000
199 -3.1070 1.00000
200 -3.0814 1.00000
201 -3.0716 1.00000
202 -3.0609 1.00000
203 -3.0562 1.00000
204 -3.0509 1.00000
205 -3.0377 1.00000
206 -3.0017 1.00000
207 -2.9841 1.00000
208 -2.9738 1.00000
209 -2.9670 1.00000
210 -2.9531 1.00000
211 -2.9438 1.00000
212 -2.9394 1.00000
213 -2.9290 1.00000
214 -2.9208 1.00000
215 -2.7970 1.00000
216 -2.7462 1.00000
217 -2.6313 1.00000
218 -2.5701 1.00000
219 -2.5677 1.00000
220 -2.5609 1.00000
221 -2.5584 1.00000
222 -2.5550 1.00000
223 -2.5534 1.00000
224 -2.5034 1.00000
225 -2.5004 1.00000
226 -2.4950 1.00000
227 -2.4943 1.00000
228 -2.4926 1.00000
229 -2.4813 1.00000
230 -2.4444 1.00000
231 -2.4374 1.00000
232 -2.4321 1.00000
233 -2.3842 1.00000
234 -2.3680 1.00000
235 -2.3642 1.00000
236 -2.2975 1.00000
237 -2.2940 1.00000
238 -2.2903 1.00000
239 -2.2865 1.00000
240 -2.2851 1.00000
241 -2.2801 1.00000
242 -2.2739 1.00000
243 -2.2071 1.00000
244 -2.2005 1.00000
245 -2.1976 1.00000
246 -2.1892 1.00000
247 -2.1259 1.00000
248 -2.0673 1.00000
249 -1.9232 1.00000
250 -1.9127 1.00000
251 -1.9032 1.00000
252 -1.8998 1.00000
253 -1.8985 1.00000
254 -1.8935 1.00000
255 -1.8600 1.00000
256 -1.8415 1.00000
257 -1.8255 1.00000
258 -1.8222 1.00000
259 -1.8167 1.00000
260 -1.8135 1.00000
261 -1.8122 1.00000
262 -1.8083 1.00000
263 -1.7868 1.00000
264 -1.7846 1.00000
265 -1.7812 1.00000
266 -1.7781 1.00000
267 -1.7758 1.00000
268 -1.7708 1.00000
269 -1.6176 1.00000
270 -1.6107 1.00000
271 -1.6055 1.00000
272 -1.5991 1.00000
273 -1.5966 1.00000
274 -1.5959 1.00000
275 -1.5553 1.00000
276 -1.5406 1.00000
277 -1.5372 1.00000
278 -1.5315 1.00000
279 -1.5227 1.00000
280 -1.4965 1.00000
281 -1.4937 1.00000
282 -1.4842 1.00000
283 -1.4815 1.00000
284 -1.4766 1.00000
285 -1.4639 1.00000
286 -1.4514 1.00000
287 -1.4505 1.00000
288 -1.3533 1.00000
289 -1.3359 1.00000
290 -1.3304 1.00000
291 -1.3268 1.00000
292 -1.3218 1.00000
293 -1.3147 1.00000
294 -1.3107 1.00000
295 -1.2168 1.00000
296 -1.2141 1.00000
297 -1.2102 1.00000
298 -1.0383 1.00000
299 -1.0271 1.00000
300 -1.0064 1.00000
301 -0.8126 1.00000
302 -0.8080 1.00000
303 -0.8041 1.00000
304 -0.8037 1.00000
305 -0.8003 1.00000
306 -0.7993 1.00000
307 -0.7406 1.00000
308 -0.7361 1.00000
309 -0.6588 1.00000
310 -0.6165 1.00000
311 -0.6074 1.00000
312 -0.6036 1.00000
313 -0.6005 1.00000
314 -0.5858 1.00000
315 -0.5522 1.00000
316 -0.4909 1.00000
317 -0.4795 1.00000
318 -0.4578 1.00000
319 -0.4032 1.00059
320 -0.4015 1.00069
321 -0.3998 1.00081
322 -0.2970 0.88178
323 -0.2841 0.71482
324 -0.2407 0.07852
325 -0.2391 0.06497
326 -0.2352 0.03562
327 -0.2343 0.02930
328 -0.2301 0.00588
329 -0.2269 -0.00793
330 -0.2250 -0.01426
331 -0.2239 -0.01763
332 -0.2225 -0.02141
333 -0.2146 -0.03375
334 -0.2138 -0.03426
335 -0.2065 -0.03491
336 -0.1716 -0.00836
337 -0.1707 -0.00790
338 -0.1676 -0.00641
339 -0.0296 -0.00000
340 -0.0109 -0.00000
341 -0.0009 -0.00000
342 0.0068 -0.00000
343 0.0079 -0.00000
344 0.0107 -0.00000
345 0.0130 -0.00000
346 0.0201 -0.00000
347 0.0271 -0.00000
348 0.0307 -0.00000
349 0.0335 -0.00000
350 0.0356 -0.00000
351 0.0388 -0.00000
352 0.0409 -0.00000
353 0.1146 -0.00000
354 0.3130 -0.00000
355 0.3159 -0.00000
356 0.3177 -0.00000
357 0.3417 -0.00000
358 0.3423 -0.00000
359 0.3441 -0.00000
360 0.4081 -0.00000
361 0.6714 -0.00000
362 0.6850 -0.00000
363 0.7060 -0.00000
364 1.6676 0.00000
365 1.7955 0.00000
366 1.7971 0.00000
367 1.7975 0.00000
368 1.7988 0.00000
369 1.8002 0.00000
370 1.8068 0.00000
371 2.0592 0.00000
372 2.0969 0.00000
373 2.1096 0.00000
374 2.1164 0.00000
375 2.1210 0.00000
376 2.1297 0.00000
377 2.1532 0.00000
378 2.1576 0.00000
379 2.2553 0.00000
380 2.3230 0.00000
381 2.3312 0.00000
382 2.3378 0.00000
383 2.3382 0.00000
384 2.3612 0.00000
385 2.3907 0.00000
386 2.4625 0.00000
387 2.4723 0.00000
388 2.4784 0.00000
389 2.8078 0.00000
390 2.8095 0.00000
391 2.8236 0.00000
392 3.3958 0.00000
393 3.4344 0.00000
394 3.4415 0.00000
395 3.4642 0.00000
396 3.4841 0.00000
397 3.5151 0.00000
398 4.2655 0.00000
399 4.3765 0.00000
400 4.3820 0.00000
401 4.4317 0.00000
402 4.4573 0.00000
403 4.5359 0.00000
404 4.7902 0.00000
405 5.0931 0.00000
406 5.1903 0.00000
407 5.2586 0.00000
408 5.2950 0.00000
409 5.3256 0.00000
410 5.3292 0.00000
411 5.3630 0.00000
412 5.3856 0.00000
413 5.4904 0.00000
414 5.5995 0.00000
415 5.7262 0.00000
416 5.7542 0.00000
417 5.7719 0.00000
418 5.8281 0.00000
419 5.8394 0.00000
420 5.8959 0.00000
421 5.9283 0.00000
422 5.9912 0.00000
423 6.1950 0.00000
424 6.2758 0.00000
425 6.3493 0.00000
426 6.3580 0.00000
427 6.3765 0.00000
428 6.4045 0.00000
429 6.5272 0.00000
430 6.5478 0.00000
431 6.7226 0.00000
432 6.7670 0.00000
433 6.7973 0.00000
434 6.8425 0.00000
435 6.8579 0.00000
436 6.9487 0.00000
437 7.0392 0.00000
438 7.0634 0.00000
439 7.1083 0.00000
440 7.1239 0.00000
441 7.1531 0.00000
442 7.1832 0.00000
443 7.2421 0.00000
444 7.2744 0.00000
445 7.3249 0.00000
446 7.3651 0.00000
447 7.4046 0.00000
448 7.4591 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1534 1.00000
2 -20.8234 1.00000
3 -20.4990 1.00000
4 -19.9796 1.00000
5 -10.9108 1.00000
6 -9.6312 1.00000
7 -9.2228 1.00000
8 -8.9465 1.00000
9 -8.5934 1.00000
10 -8.3381 1.00000
11 -8.3360 1.00000
12 -8.2667 1.00000
13 -7.6313 1.00000
14 -7.4492 1.00000
15 -7.4464 1.00000
16 -7.3195 1.00000
17 -7.1636 1.00000
18 -7.1190 1.00000
19 -7.1131 1.00000
20 -7.1083 1.00000
21 -7.1020 1.00000
22 -6.9336 1.00000
23 -6.9307 1.00000
24 -6.8763 1.00000
25 -6.7752 1.00000
26 -6.7737 1.00000
27 -6.7371 1.00000
28 -6.7093 1.00000
29 -6.7070 1.00000
30 -6.6312 1.00000
31 -6.6068 1.00000
32 -6.5902 1.00000
33 -6.5278 1.00000
34 -6.4928 1.00000
35 -6.4909 1.00000
36 -6.4639 1.00000
37 -6.4551 1.00000
38 -6.3844 1.00000
39 -6.3761 1.00000
40 -6.3723 1.00000
41 -6.3500 1.00000
42 -6.3446 1.00000
43 -6.3403 1.00000
44 -6.2385 1.00000
45 -6.2326 1.00000
46 -6.2224 1.00000
47 -6.1835 1.00000
48 -6.1309 1.00000
49 -6.1224 1.00000
50 -6.0627 1.00000
51 -6.0602 1.00000
52 -6.0355 1.00000
53 -6.0308 1.00000
54 -6.0118 1.00000
55 -6.0059 1.00000
56 -5.9983 1.00000
57 -5.9838 1.00000
58 -5.9728 1.00000
59 -5.9702 1.00000
60 -5.9607 1.00000
61 -5.9576 1.00000
62 -5.9528 1.00000
63 -5.9492 1.00000
64 -5.8738 1.00000
65 -5.8707 1.00000
66 -5.8033 1.00000
67 -5.7994 1.00000
68 -5.7451 1.00000
69 -5.7130 1.00000
70 -5.7034 1.00000
71 -5.6305 1.00000
72 -5.6245 1.00000
73 -5.6142 1.00000
74 -5.6090 1.00000
75 -5.5455 1.00000
76 -5.5428 1.00000
77 -5.4370 1.00000
78 -5.4205 1.00000
79 -5.3637 1.00000
80 -5.3107 1.00000
81 -5.3021 1.00000
82 -5.2472 1.00000
83 -5.2419 1.00000
84 -5.1998 1.00000
85 -5.1831 1.00000
86 -5.1556 1.00000
87 -5.0985 1.00000
88 -5.0857 1.00000
89 -5.0754 1.00000
90 -5.0631 1.00000
91 -5.0309 1.00000
92 -5.0258 1.00000
93 -5.0067 1.00000
94 -4.9867 1.00000
95 -4.9591 1.00000
96 -4.9433 1.00000
97 -4.8998 1.00000
98 -4.8925 1.00000
99 -4.8378 1.00000
100 -4.8335 1.00000
101 -4.7954 1.00000
102 -4.7915 1.00000
103 -4.7697 1.00000
104 -4.7639 1.00000
105 -4.7527 1.00000
106 -4.7212 1.00000
107 -4.7169 1.00000
108 -4.6436 1.00000
109 -4.6414 1.00000
110 -4.6154 1.00000
111 -4.5932 1.00000
112 -4.5743 1.00000
113 -4.5685 1.00000
114 -4.5246 1.00000
115 -4.5211 1.00000
116 -4.4867 1.00000
117 -4.3923 1.00000
118 -4.3859 1.00000
119 -4.3731 1.00000
120 -4.3440 1.00000
121 -4.3378 1.00000
122 -4.2786 1.00000
123 -4.2676 1.00000
124 -4.1978 1.00000
125 -4.1830 1.00000
126 -4.1813 1.00000
127 -4.1742 1.00000
128 -4.1480 1.00000
129 -4.1421 1.00000
130 -4.0983 1.00000
131 -4.0817 1.00000
132 -4.0733 1.00000
133 -4.0707 1.00000
134 -4.0587 1.00000
135 -4.0290 1.00000
136 -4.0045 1.00000
137 -4.0031 1.00000
138 -3.9829 1.00000
139 -3.9739 1.00000
140 -3.9530 1.00000
141 -3.9495 1.00000
142 -3.9306 1.00000
143 -3.9091 1.00000
144 -3.8858 1.00000
145 -3.8167 1.00000
146 -3.7860 1.00000
147 -3.7831 1.00000
148 -3.7714 1.00000
149 -3.7650 1.00000
150 -3.7587 1.00000
151 -3.7547 1.00000
152 -3.7308 1.00000
153 -3.7022 1.00000
154 -3.6852 1.00000
155 -3.6702 1.00000
156 -3.6463 1.00000
157 -3.6408 1.00000
158 -3.6217 1.00000
159 -3.6114 1.00000
160 -3.5871 1.00000
161 -3.5693 1.00000
162 -3.5621 1.00000
163 -3.5593 1.00000
164 -3.5502 1.00000
165 -3.5418 1.00000
166 -3.5165 1.00000
167 -3.5028 1.00000
168 -3.4988 1.00000
169 -3.4702 1.00000
170 -3.4480 1.00000
171 -3.4331 1.00000
172 -3.4310 1.00000
173 -3.4128 1.00000
174 -3.4019 1.00000
175 -3.3963 1.00000
176 -3.3836 1.00000
177 -3.3740 1.00000
178 -3.3633 1.00000
179 -3.3556 1.00000
180 -3.3400 1.00000
181 -3.3043 1.00000
182 -3.2778 1.00000
183 -3.2711 1.00000
184 -3.2560 1.00000
185 -3.2442 1.00000
186 -3.2415 1.00000
187 -3.2322 1.00000
188 -3.2177 1.00000
189 -3.2070 1.00000
190 -3.2008 1.00000
191 -3.1962 1.00000
192 -3.1915 1.00000
193 -3.1732 1.00000
194 -3.1656 1.00000
195 -3.1584 1.00000
196 -3.1493 1.00000
197 -3.0958 1.00000
198 -3.0858 1.00000
199 -3.0176 1.00000
200 -2.9965 1.00000
201 -2.9756 1.00000
202 -2.9281 1.00000
203 -2.9061 1.00000
204 -2.9009 1.00000
205 -2.8937 1.00000
206 -2.8740 1.00000
207 -2.8538 1.00000
208 -2.8076 1.00000
209 -2.7830 1.00000
210 -2.7791 1.00000
211 -2.7738 1.00000
212 -2.7617 1.00000
213 -2.7547 1.00000
214 -2.6634 1.00000
215 -2.6224 1.00000
216 -2.6169 1.00000
217 -2.6090 1.00000
218 -2.6020 1.00000
219 -2.5780 1.00000
220 -2.5588 1.00000
221 -2.4569 1.00000
222 -2.4451 1.00000
223 -2.4422 1.00000
224 -2.4403 1.00000
225 -2.4342 1.00000
226 -2.4302 1.00000
227 -2.4275 1.00000
228 -2.4200 1.00000
229 -2.4030 1.00000
230 -2.4008 1.00000
231 -2.3917 1.00000
232 -2.3659 1.00000
233 -2.3466 1.00000
234 -2.3392 1.00000
235 -2.3260 1.00000
236 -2.3220 1.00000
237 -2.2534 1.00000
238 -2.2387 1.00000
239 -2.2275 1.00000
240 -2.2169 1.00000
241 -2.2123 1.00000
242 -2.1768 1.00000
243 -2.1661 1.00000
244 -2.1285 1.00000
245 -2.0832 1.00000
246 -2.0542 1.00000
247 -2.0293 1.00000
248 -2.0032 1.00000
249 -1.9911 1.00000
250 -1.9787 1.00000
251 -1.9626 1.00000
252 -1.9509 1.00000
253 -1.8720 1.00000
254 -1.8610 1.00000
255 -1.8479 1.00000
256 -1.8164 1.00000
257 -1.7747 1.00000
258 -1.7726 1.00000
259 -1.6799 1.00000
260 -1.6672 1.00000
261 -1.6609 1.00000
262 -1.6407 1.00000
263 -1.6369 1.00000
264 -1.6227 1.00000
265 -1.6191 1.00000
266 -1.5771 1.00000
267 -1.5635 1.00000
268 -1.4970 1.00000
269 -1.4761 1.00000
270 -1.4594 1.00000
271 -1.4566 1.00000
272 -1.4514 1.00000
273 -1.4398 1.00000
274 -1.4070 1.00000
275 -1.3924 1.00000
276 -1.3799 1.00000
277 -1.3742 1.00000
278 -1.3696 1.00000
279 -1.3649 1.00000
280 -1.3544 1.00000
281 -1.3344 1.00000
282 -1.3272 1.00000
283 -1.3134 1.00000
284 -1.2847 1.00000
285 -1.2741 1.00000
286 -1.2478 1.00000
287 -1.2407 1.00000
288 -1.2163 1.00000
289 -1.2047 1.00000
290 -1.1694 1.00000
291 -1.1633 1.00000
292 -1.1206 1.00000
293 -1.1055 1.00000
294 -1.1039 1.00000
295 -1.1000 1.00000
296 -1.0910 1.00000
297 -1.0638 1.00000
298 -0.9431 1.00000
299 -0.9380 1.00000
300 -0.9003 1.00000
301 -0.8887 1.00000
302 -0.8799 1.00000
303 -0.8745 1.00000
304 -0.8480 1.00000
305 -0.8287 1.00000
306 -0.8165 1.00000
307 -0.7728 1.00000
308 -0.7624 1.00000
309 -0.7454 1.00000
310 -0.7137 1.00000
311 -0.6995 1.00000
312 -0.6958 1.00000
313 -0.6867 1.00000
314 -0.6468 1.00000
315 -0.6354 1.00000
316 -0.6316 1.00000
317 -0.5905 1.00000
318 -0.5824 1.00000
319 -0.5741 1.00000
320 -0.5657 1.00000
321 -0.5198 1.00000
322 -0.5120 1.00000
323 -0.4818 1.00000
324 -0.4788 1.00000
325 -0.4593 1.00000
326 -0.4550 1.00000
327 -0.4512 1.00000
328 -0.4377 1.00001
329 -0.4344 1.00002
330 -0.4060 1.00045
331 -0.3983 1.00093
332 -0.3890 1.00210
333 -0.3883 1.00223
334 -0.3839 1.00316
335 -0.3703 1.00829
336 -0.3612 1.01421
337 -0.2803 0.65595
338 -0.2632 0.37156
339 -0.2584 0.29540
340 -0.2541 0.23310
341 -0.2057 -0.03460
342 -0.2007 -0.03165
343 -0.1950 -0.02681
344 -0.1867 -0.01930
345 -0.1847 -0.01755
346 -0.1809 -0.01443
347 -0.1560 -0.00272
348 -0.1531 -0.00215
349 -0.0322 -0.00000
350 0.0021 -0.00000
351 0.0064 -0.00000
352 0.0332 -0.00000
353 0.0360 -0.00000
354 0.0635 -0.00000
355 0.0675 -0.00000
356 0.0787 -0.00000
357 0.2763 -0.00000
358 0.3850 -0.00000
359 0.4054 -0.00000
360 0.4078 -0.00000
361 0.5068 -0.00000
362 0.5416 -0.00000
363 0.5869 -0.00000
364 0.5955 -0.00000
365 0.6466 -0.00000
366 1.2200 0.00000
367 1.3361 0.00000
368 1.3493 0.00000
369 1.4304 0.00000
370 1.4994 0.00000
371 1.5998 0.00000
372 1.6325 0.00000
373 1.7090 0.00000
374 1.7157 0.00000
375 1.7911 0.00000
376 1.8453 0.00000
377 1.8805 0.00000
378 2.0471 0.00000
379 2.0547 0.00000
380 2.2279 0.00000
381 2.2380 0.00000
382 2.6823 0.00000
383 2.7083 0.00000
384 2.7309 0.00000
385 2.7682 0.00000
386 2.9424 0.00000
387 3.0199 0.00000
388 3.2582 0.00000
389 3.2618 0.00000
390 3.2852 0.00000
391 3.3146 0.00000
392 3.7044 0.00000
393 3.7500 0.00000
394 3.8904 0.00000
395 3.9359 0.00000
396 3.9850 0.00000
397 4.0374 0.00000
398 4.0543 0.00000
399 4.1822 0.00000
400 4.2049 0.00000
401 4.8316 0.00000
402 4.9731 0.00000
403 4.9932 0.00000
404 5.0553 0.00000
405 5.1526 0.00000
406 5.2060 0.00000
407 5.2919 0.00000
408 5.3358 0.00000
409 5.3661 0.00000
410 5.4048 0.00000
411 5.4579 0.00000
412 5.5408 0.00000
413 5.6092 0.00000
414 5.6879 0.00000
415 5.7162 0.00000
416 5.7497 0.00000
417 5.8362 0.00000
418 5.8710 0.00000
419 5.8934 0.00000
420 5.9248 0.00000
421 5.9278 0.00000
422 5.9398 0.00000
423 5.9574 0.00000
424 5.9794 0.00000
425 6.0089 0.00000
426 6.0640 0.00000
427 6.0982 0.00000
428 6.2635 0.00000
429 6.3159 0.00000
430 6.4479 0.00000
431 6.4651 0.00000
432 6.5188 0.00000
433 6.6255 0.00000
434 6.6679 0.00000
435 6.6875 0.00000
436 6.7278 0.00000
437 6.7464 0.00000
438 6.7652 0.00000
439 6.7911 0.00000
440 6.8233 0.00000
441 6.8687 0.00000
442 6.8968 0.00000
443 6.9101 0.00000
444 6.9520 0.00000
445 6.9945 0.00000
446 7.1094 0.00000
447 7.2215 0.00000
448 7.2901 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1533 1.00000
2 -20.8235 1.00000
3 -20.4990 1.00000
4 -19.9796 1.00000
5 -10.9108 1.00000
6 -9.6312 1.00000
7 -9.2229 1.00000
8 -8.9456 1.00000
9 -8.5949 1.00000
10 -8.3381 1.00000
11 -8.3347 1.00000
12 -8.2672 1.00000
13 -7.6318 1.00000
14 -7.4493 1.00000
15 -7.4470 1.00000
16 -7.3183 1.00000
17 -7.1639 1.00000
18 -7.1192 1.00000
19 -7.1127 1.00000
20 -7.1056 1.00000
21 -7.1035 1.00000
22 -6.9334 1.00000
23 -6.9310 1.00000
24 -6.8761 1.00000
25 -6.7755 1.00000
26 -6.7738 1.00000
27 -6.7382 1.00000
28 -6.7094 1.00000
29 -6.7076 1.00000
30 -6.6259 1.00000
31 -6.6079 1.00000
32 -6.5898 1.00000
33 -6.5284 1.00000
34 -6.4923 1.00000
35 -6.4903 1.00000
36 -6.4651 1.00000
37 -6.4546 1.00000
38 -6.3874 1.00000
39 -6.3731 1.00000
40 -6.3719 1.00000
41 -6.3518 1.00000
42 -6.3451 1.00000
43 -6.3399 1.00000
44 -6.2382 1.00000
45 -6.2330 1.00000
46 -6.2175 1.00000
47 -6.1766 1.00000
48 -6.1369 1.00000
49 -6.1211 1.00000
50 -6.0663 1.00000
51 -6.0624 1.00000
52 -6.0399 1.00000
53 -6.0321 1.00000
54 -6.0153 1.00000
55 -6.0063 1.00000
56 -5.9926 1.00000
57 -5.9819 1.00000
58 -5.9734 1.00000
59 -5.9708 1.00000
60 -5.9659 1.00000
61 -5.9559 1.00000
62 -5.9509 1.00000
63 -5.9493 1.00000
64 -5.8796 1.00000
65 -5.8702 1.00000
66 -5.8034 1.00000
67 -5.8007 1.00000
68 -5.7385 1.00000
69 -5.7168 1.00000
70 -5.7014 1.00000
71 -5.6334 1.00000
72 -5.6243 1.00000
73 -5.6136 1.00000
74 -5.6105 1.00000
75 -5.5461 1.00000
76 -5.5423 1.00000
77 -5.4496 1.00000
78 -5.4208 1.00000
79 -5.3688 1.00000
80 -5.3045 1.00000
81 -5.2817 1.00000
82 -5.2477 1.00000
83 -5.2408 1.00000
84 -5.1992 1.00000
85 -5.1910 1.00000
86 -5.1569 1.00000
87 -5.0985 1.00000
88 -5.0896 1.00000
89 -5.0702 1.00000
90 -5.0622 1.00000
91 -5.0276 1.00000
92 -5.0224 1.00000
93 -5.0083 1.00000
94 -4.9918 1.00000
95 -4.9601 1.00000
96 -4.9383 1.00000
97 -4.8988 1.00000
98 -4.8907 1.00000
99 -4.8395 1.00000
100 -4.8334 1.00000
101 -4.7941 1.00000
102 -4.7908 1.00000
103 -4.7707 1.00000
104 -4.7587 1.00000
105 -4.7572 1.00000
106 -4.7188 1.00000
107 -4.7135 1.00000
108 -4.6448 1.00000
109 -4.6389 1.00000
110 -4.6073 1.00000
111 -4.6041 1.00000
112 -4.5758 1.00000
113 -4.5666 1.00000
114 -4.5245 1.00000
115 -4.5212 1.00000
116 -4.4878 1.00000
117 -4.3882 1.00000
118 -4.3817 1.00000
119 -4.3799 1.00000
120 -4.3443 1.00000
121 -4.3405 1.00000
122 -4.2822 1.00000
123 -4.2663 1.00000
124 -4.1984 1.00000
125 -4.1853 1.00000
126 -4.1817 1.00000
127 -4.1785 1.00000
128 -4.1488 1.00000
129 -4.1413 1.00000
130 -4.0909 1.00000
131 -4.0865 1.00000
132 -4.0727 1.00000
133 -4.0708 1.00000
134 -4.0627 1.00000
135 -4.0319 1.00000
136 -4.0108 1.00000
137 -4.0007 1.00000
138 -3.9856 1.00000
139 -3.9733 1.00000
140 -3.9519 1.00000
141 -3.9481 1.00000
142 -3.9214 1.00000
143 -3.8981 1.00000
144 -3.8849 1.00000
145 -3.8259 1.00000
146 -3.7870 1.00000
147 -3.7765 1.00000
148 -3.7717 1.00000
149 -3.7694 1.00000
150 -3.7568 1.00000
151 -3.7522 1.00000
152 -3.7290 1.00000
153 -3.7008 1.00000
154 -3.6851 1.00000
155 -3.6716 1.00000
156 -3.6445 1.00000
157 -3.6403 1.00000
158 -3.6253 1.00000
159 -3.6157 1.00000
160 -3.5846 1.00000
161 -3.5670 1.00000
162 -3.5603 1.00000
163 -3.5537 1.00000
164 -3.5503 1.00000
165 -3.5340 1.00000
166 -3.5108 1.00000
167 -3.5075 1.00000
168 -3.4994 1.00000
169 -3.4691 1.00000
170 -3.4410 1.00000
171 -3.4377 1.00000
172 -3.4238 1.00000
173 -3.4081 1.00000
174 -3.3985 1.00000
175 -3.3952 1.00000
176 -3.3836 1.00000
177 -3.3744 1.00000
178 -3.3607 1.00000
179 -3.3564 1.00000
180 -3.3390 1.00000
181 -3.3043 1.00000
182 -3.2789 1.00000
183 -3.2720 1.00000
184 -3.2567 1.00000
185 -3.2502 1.00000
186 -3.2421 1.00000
187 -3.2249 1.00000
188 -3.2203 1.00000
189 -3.2091 1.00000
190 -3.2024 1.00000
191 -3.1994 1.00000
192 -3.1977 1.00000
193 -3.1799 1.00000
194 -3.1674 1.00000
195 -3.1576 1.00000
196 -3.1485 1.00000
197 -3.1070 1.00000
198 -3.0957 1.00000
199 -3.0069 1.00000
200 -2.9955 1.00000
201 -2.9794 1.00000
202 -2.9244 1.00000
203 -2.9118 1.00000
204 -2.9009 1.00000
205 -2.8924 1.00000
206 -2.8737 1.00000
207 -2.8632 1.00000
208 -2.8134 1.00000
209 -2.7841 1.00000
210 -2.7792 1.00000
211 -2.7717 1.00000
212 -2.7651 1.00000
213 -2.7371 1.00000
214 -2.6689 1.00000
215 -2.6231 1.00000
216 -2.6141 1.00000
217 -2.6068 1.00000
218 -2.6009 1.00000
219 -2.5944 1.00000
220 -2.5552 1.00000
221 -2.4574 1.00000
222 -2.4479 1.00000
223 -2.4438 1.00000
224 -2.4387 1.00000
225 -2.4347 1.00000
226 -2.4316 1.00000
227 -2.4244 1.00000
228 -2.4192 1.00000
229 -2.4155 1.00000
230 -2.4018 1.00000
231 -2.3814 1.00000
232 -2.3661 1.00000
233 -2.3550 1.00000
234 -2.3377 1.00000
235 -2.3275 1.00000
236 -2.3102 1.00000
237 -2.2552 1.00000
238 -2.2315 1.00000
239 -2.2280 1.00000
240 -2.2250 1.00000
241 -2.2167 1.00000
242 -2.1776 1.00000
243 -2.1624 1.00000
244 -2.1172 1.00000
245 -2.0655 1.00000
246 -2.0528 1.00000
247 -2.0262 1.00000
248 -2.0102 1.00000
249 -1.9962 1.00000
250 -1.9774 1.00000
251 -1.9611 1.00000
252 -1.9539 1.00000
253 -1.8748 1.00000
254 -1.8641 1.00000
255 -1.8457 1.00000
256 -1.8353 1.00000
257 -1.7747 1.00000
258 -1.7704 1.00000
259 -1.6828 1.00000
260 -1.6673 1.00000
261 -1.6643 1.00000
262 -1.6414 1.00000
263 -1.6316 1.00000
264 -1.6220 1.00000
265 -1.6185 1.00000
266 -1.5775 1.00000
267 -1.5586 1.00000
268 -1.4919 1.00000
269 -1.4784 1.00000
270 -1.4585 1.00000
271 -1.4547 1.00000
272 -1.4461 1.00000
273 -1.4367 1.00000
274 -1.4083 1.00000
275 -1.3986 1.00000
276 -1.3788 1.00000
277 -1.3722 1.00000
278 -1.3708 1.00000
279 -1.3658 1.00000
280 -1.3543 1.00000
281 -1.3342 1.00000
282 -1.3278 1.00000
283 -1.3082 1.00000
284 -1.2984 1.00000
285 -1.2702 1.00000
286 -1.2501 1.00000
287 -1.2414 1.00000
288 -1.2191 1.00000
289 -1.2111 1.00000
290 -1.1695 1.00000
291 -1.1634 1.00000
292 -1.1213 1.00000
293 -1.1058 1.00000
294 -1.1043 1.00000
295 -1.0946 1.00000
296 -1.0900 1.00000
297 -1.0666 1.00000
298 -0.9425 1.00000
299 -0.9367 1.00000
300 -0.9009 1.00000
301 -0.8890 1.00000
302 -0.8806 1.00000
303 -0.8730 1.00000
304 -0.8321 1.00000
305 -0.8275 1.00000
306 -0.8202 1.00000
307 -0.7728 1.00000
308 -0.7624 1.00000
309 -0.7478 1.00000
310 -0.7104 1.00000
311 -0.7019 1.00000
312 -0.6958 1.00000
313 -0.6796 1.00000
314 -0.6474 1.00000
315 -0.6353 1.00000
316 -0.6313 1.00000
317 -0.5928 1.00000
318 -0.5787 1.00000
319 -0.5778 1.00000
320 -0.5630 1.00000
321 -0.5201 1.00000
322 -0.5127 1.00000
323 -0.4854 1.00000
324 -0.4786 1.00000
325 -0.4574 1.00000
326 -0.4554 1.00000
327 -0.4489 1.00000
328 -0.4385 1.00001
329 -0.4333 1.00002
330 -0.4063 1.00043
331 -0.3965 1.00109
332 -0.3930 1.00150
333 -0.3879 1.00230
334 -0.3831 1.00336
335 -0.3739 1.00656
336 -0.3593 1.01568
337 -0.2834 0.70491
338 -0.2650 0.40128
339 -0.2592 0.30867
340 -0.2539 0.23023
341 -0.2070 -0.03505
342 -0.2014 -0.03214
343 -0.1954 -0.02721
344 -0.1899 -0.02216
345 -0.1876 -0.02009
346 -0.1798 -0.01359
347 -0.1553 -0.00258
348 -0.1531 -0.00215
349 -0.0288 -0.00000
350 -0.0012 -0.00000
351 0.0072 -0.00000
352 0.0369 -0.00000
353 0.0393 -0.00000
354 0.0650 -0.00000
355 0.0690 -0.00000
356 0.0793 -0.00000
357 0.2746 -0.00000
358 0.3857 -0.00000
359 0.4056 -0.00000
360 0.4084 -0.00000
361 0.5113 -0.00000
362 0.5380 -0.00000
363 0.5888 -0.00000
364 0.5990 -0.00000
365 0.6518 -0.00000
366 1.2228 0.00000
367 1.3367 0.00000
368 1.3474 0.00000
369 1.4384 0.00000
370 1.5136 0.00000
371 1.5982 0.00000
372 1.6250 0.00000
373 1.7067 0.00000
374 1.7140 0.00000
375 1.7509 0.00000
376 1.8363 0.00000
377 1.9134 0.00000
378 2.0392 0.00000
379 2.0560 0.00000
380 2.2267 0.00000
381 2.2351 0.00000
382 2.6868 0.00000
383 2.7105 0.00000
384 2.7320 0.00000
385 2.7655 0.00000
386 2.9368 0.00000
387 3.0104 0.00000
388 3.2596 0.00000
389 3.2618 0.00000
390 3.2825 0.00000
391 3.3219 0.00000
392 3.7097 0.00000
393 3.7435 0.00000
394 3.8990 0.00000
395 3.9243 0.00000
396 3.9922 0.00000
397 4.0362 0.00000
398 4.0621 0.00000
399 4.1861 0.00000
400 4.2073 0.00000
401 4.8364 0.00000
402 4.9797 0.00000
403 4.9962 0.00000
404 5.0381 0.00000
405 5.1809 0.00000
406 5.2128 0.00000
407 5.2681 0.00000
408 5.3552 0.00000
409 5.3687 0.00000
410 5.4111 0.00000
411 5.4646 0.00000
412 5.4999 0.00000
413 5.5771 0.00000
414 5.6829 0.00000
415 5.6939 0.00000
416 5.7302 0.00000
417 5.8473 0.00000
418 5.8765 0.00000
419 5.8859 0.00000
420 5.9191 0.00000
421 5.9293 0.00000
422 5.9351 0.00000
423 5.9610 0.00000
424 5.9855 0.00000
425 6.0338 0.00000
426 6.0638 0.00000
427 6.1618 0.00000
428 6.2518 0.00000
429 6.3592 0.00000
430 6.4145 0.00000
431 6.5003 0.00000
432 6.5389 0.00000
433 6.6077 0.00000
434 6.6286 0.00000
435 6.6912 0.00000
436 6.7210 0.00000
437 6.7376 0.00000
438 6.7727 0.00000
439 6.8074 0.00000
440 6.8141 0.00000
441 6.8731 0.00000
442 6.9090 0.00000
443 6.9324 0.00000
444 6.9934 0.00000
445 7.0207 0.00000
446 7.0729 0.00000
447 7.1918 0.00000
448 7.2528 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1534 1.00000
2 -20.8234 1.00000
3 -20.4990 1.00000
4 -19.9796 1.00000
5 -10.9108 1.00000
6 -9.6315 1.00000
7 -9.2232 1.00000
8 -8.9460 1.00000
9 -8.5934 1.00000
10 -8.3375 1.00000
11 -8.3358 1.00000
12 -8.2668 1.00000
13 -7.6314 1.00000
14 -7.4476 1.00000
15 -7.4458 1.00000
16 -7.3228 1.00000
17 -7.1629 1.00000
18 -7.1204 1.00000
19 -7.1149 1.00000
20 -7.1101 1.00000
21 -7.1013 1.00000
22 -6.9328 1.00000
23 -6.9293 1.00000
24 -6.8760 1.00000
25 -6.7761 1.00000
26 -6.7737 1.00000
27 -6.7367 1.00000
28 -6.7081 1.00000
29 -6.7058 1.00000
30 -6.6245 1.00000
31 -6.6078 1.00000
32 -6.6005 1.00000
33 -6.5291 1.00000
34 -6.4945 1.00000
35 -6.4919 1.00000
36 -6.4639 1.00000
37 -6.4419 1.00000
38 -6.3837 1.00000
39 -6.3764 1.00000
40 -6.3728 1.00000
41 -6.3507 1.00000
42 -6.3440 1.00000
43 -6.3428 1.00000
44 -6.2393 1.00000
45 -6.2352 1.00000
46 -6.2169 1.00000
47 -6.1749 1.00000
48 -6.1371 1.00000
49 -6.1231 1.00000
50 -6.0595 1.00000
51 -6.0588 1.00000
52 -6.0401 1.00000
53 -6.0301 1.00000
54 -6.0152 1.00000
55 -6.0082 1.00000
56 -5.9877 1.00000
57 -5.9815 1.00000
58 -5.9715 1.00000
59 -5.9677 1.00000
60 -5.9664 1.00000
61 -5.9564 1.00000
62 -5.9541 1.00000
63 -5.9523 1.00000
64 -5.8783 1.00000
65 -5.8722 1.00000
66 -5.8038 1.00000
67 -5.8007 1.00000
68 -5.7381 1.00000
69 -5.7180 1.00000
70 -5.7030 1.00000
71 -5.6335 1.00000
72 -5.6229 1.00000
73 -5.6137 1.00000
74 -5.6113 1.00000
75 -5.5478 1.00000
76 -5.5448 1.00000
77 -5.4479 1.00000
78 -5.4189 1.00000
79 -5.3718 1.00000
80 -5.3097 1.00000
81 -5.2801 1.00000
82 -5.2472 1.00000
83 -5.2335 1.00000
84 -5.1933 1.00000
85 -5.1905 1.00000
86 -5.1635 1.00000
87 -5.0971 1.00000
88 -5.0863 1.00000
89 -5.0747 1.00000
90 -5.0580 1.00000
91 -5.0285 1.00000
92 -5.0264 1.00000
93 -5.0035 1.00000
94 -4.9900 1.00000
95 -4.9776 1.00000
96 -4.9328 1.00000
97 -4.9019 1.00000
98 -4.8939 1.00000
99 -4.8421 1.00000
100 -4.8301 1.00000
101 -4.7917 1.00000
102 -4.7891 1.00000
103 -4.7694 1.00000
104 -4.7603 1.00000
105 -4.7518 1.00000
106 -4.7222 1.00000
107 -4.7133 1.00000
108 -4.6442 1.00000
109 -4.6381 1.00000
110 -4.6112 1.00000
111 -4.6066 1.00000
112 -4.5761 1.00000
113 -4.5611 1.00000
114 -4.5247 1.00000
115 -4.5221 1.00000
116 -4.4874 1.00000
117 -4.3902 1.00000
118 -4.3865 1.00000
119 -4.3838 1.00000
120 -4.3437 1.00000
121 -4.3352 1.00000
122 -4.2764 1.00000
123 -4.2656 1.00000
124 -4.2029 1.00000
125 -4.1872 1.00000
126 -4.1786 1.00000
127 -4.1680 1.00000
128 -4.1469 1.00000
129 -4.1416 1.00000
130 -4.0932 1.00000
131 -4.0749 1.00000
132 -4.0725 1.00000
133 -4.0613 1.00000
134 -4.0555 1.00000
135 -4.0345 1.00000
136 -4.0092 1.00000
137 -4.0011 1.00000
138 -3.9920 1.00000
139 -3.9795 1.00000
140 -3.9584 1.00000
141 -3.9547 1.00000
142 -3.9297 1.00000
143 -3.9006 1.00000
144 -3.8805 1.00000
145 -3.8215 1.00000
146 -3.7801 1.00000
147 -3.7767 1.00000
148 -3.7690 1.00000
149 -3.7661 1.00000
150 -3.7569 1.00000
151 -3.7526 1.00000
152 -3.7283 1.00000
153 -3.6884 1.00000
154 -3.6852 1.00000
155 -3.6680 1.00000
156 -3.6516 1.00000
157 -3.6485 1.00000
158 -3.6157 1.00000
159 -3.6082 1.00000
160 -3.5880 1.00000
161 -3.5786 1.00000
162 -3.5700 1.00000
163 -3.5610 1.00000
164 -3.5546 1.00000
165 -3.5462 1.00000
166 -3.5243 1.00000
167 -3.5178 1.00000
168 -3.4994 1.00000
169 -3.4736 1.00000
170 -3.4453 1.00000
171 -3.4372 1.00000
172 -3.4244 1.00000
173 -3.4194 1.00000
174 -3.4114 1.00000
175 -3.3963 1.00000
176 -3.3910 1.00000
177 -3.3778 1.00000
178 -3.3670 1.00000
179 -3.3580 1.00000
180 -3.3467 1.00000
181 -3.2962 1.00000
182 -3.2852 1.00000
183 -3.2773 1.00000
184 -3.2548 1.00000
185 -3.2454 1.00000
186 -3.2413 1.00000
187 -3.2249 1.00000
188 -3.2052 1.00000
189 -3.2031 1.00000
190 -3.1954 1.00000
191 -3.1857 1.00000
192 -3.1800 1.00000
193 -3.1753 1.00000
194 -3.1685 1.00000
195 -3.1588 1.00000
196 -3.1420 1.00000
197 -3.0971 1.00000
198 -3.0884 1.00000
199 -3.0046 1.00000
200 -2.9992 1.00000
201 -2.9835 1.00000
202 -2.9166 1.00000
203 -2.9067 1.00000
204 -2.9023 1.00000
205 -2.8880 1.00000
206 -2.8844 1.00000
207 -2.8575 1.00000
208 -2.8011 1.00000
209 -2.7908 1.00000
210 -2.7792 1.00000
211 -2.7753 1.00000
212 -2.7698 1.00000
213 -2.7412 1.00000
214 -2.6761 1.00000
215 -2.6234 1.00000
216 -2.6155 1.00000
217 -2.6068 1.00000
218 -2.5961 1.00000
219 -2.5846 1.00000
220 -2.5606 1.00000
221 -2.4576 1.00000
222 -2.4484 1.00000
223 -2.4443 1.00000
224 -2.4412 1.00000
225 -2.4359 1.00000
226 -2.4288 1.00000
227 -2.4263 1.00000
228 -2.4192 1.00000
229 -2.4137 1.00000
230 -2.4071 1.00000
231 -2.3827 1.00000
232 -2.3666 1.00000
233 -2.3589 1.00000
234 -2.3308 1.00000
235 -2.3258 1.00000
236 -2.3092 1.00000
237 -2.2617 1.00000
238 -2.2399 1.00000
239 -2.2322 1.00000
240 -2.2172 1.00000
241 -2.1969 1.00000
242 -2.1759 1.00000
243 -2.1561 1.00000
244 -2.1303 1.00000
245 -2.0670 1.00000
246 -2.0550 1.00000
247 -2.0215 1.00000
248 -2.0151 1.00000
249 -1.9833 1.00000
250 -1.9731 1.00000
251 -1.9684 1.00000
252 -1.9542 1.00000
253 -1.8725 1.00000
254 -1.8652 1.00000
255 -1.8417 1.00000
256 -1.8357 1.00000
257 -1.7720 1.00000
258 -1.7699 1.00000
259 -1.6797 1.00000
260 -1.6724 1.00000
261 -1.6684 1.00000
262 -1.6401 1.00000
263 -1.6381 1.00000
264 -1.6218 1.00000
265 -1.6135 1.00000
266 -1.5782 1.00000
267 -1.5583 1.00000
268 -1.4896 1.00000
269 -1.4730 1.00000
270 -1.4632 1.00000
271 -1.4567 1.00000
272 -1.4513 1.00000
273 -1.4430 1.00000
274 -1.4011 1.00000
275 -1.3991 1.00000
276 -1.3829 1.00000
277 -1.3724 1.00000
278 -1.3697 1.00000
279 -1.3605 1.00000
280 -1.3565 1.00000
281 -1.3313 1.00000
282 -1.3261 1.00000
283 -1.3154 1.00000
284 -1.2946 1.00000
285 -1.2707 1.00000
286 -1.2554 1.00000
287 -1.2397 1.00000
288 -1.2198 1.00000
289 -1.2006 1.00000
290 -1.1668 1.00000
291 -1.1638 1.00000
292 -1.1176 1.00000
293 -1.1068 1.00000
294 -1.1029 1.00000
295 -1.0962 1.00000
296 -1.0896 1.00000
297 -1.0722 1.00000
298 -0.9408 1.00000
299 -0.9347 1.00000
300 -0.9141 1.00000
301 -0.8921 1.00000
302 -0.8820 1.00000
303 -0.8755 1.00000
304 -0.8365 1.00000
305 -0.8303 1.00000
306 -0.8160 1.00000
307 -0.7751 1.00000
308 -0.7638 1.00000
309 -0.7424 1.00000
310 -0.7143 1.00000
311 -0.6995 1.00000
312 -0.6979 1.00000
313 -0.6791 1.00000
314 -0.6478 1.00000
315 -0.6349 1.00000
316 -0.6323 1.00000
317 -0.5897 1.00000
318 -0.5810 1.00000
319 -0.5744 1.00000
320 -0.5685 1.00000
321 -0.5233 1.00000
322 -0.5131 1.00000
323 -0.4819 1.00000
324 -0.4791 1.00000
325 -0.4613 1.00000
326 -0.4561 1.00000
327 -0.4503 1.00000
328 -0.4424 1.00001
329 -0.4353 1.00002
330 -0.4039 1.00055
331 -0.3978 1.00098
332 -0.3896 1.00200
333 -0.3872 1.00242
334 -0.3749 1.00610
335 -0.3659 1.01086
336 -0.3574 1.01721
337 -0.2744 0.55893
338 -0.2588 0.30192
339 -0.2569 0.27337
340 -0.2484 0.15915
341 -0.2014 -0.03211
342 -0.1967 -0.02835
343 -0.1891 -0.02144
344 -0.1862 -0.01880
345 -0.1838 -0.01679
346 -0.1822 -0.01542
347 -0.1550 -0.00252
348 -0.1530 -0.00213
349 -0.0172 -0.00000
350 -0.0022 -0.00000
351 0.0070 -0.00000
352 0.0277 -0.00000
353 0.0282 -0.00000
354 0.0604 -0.00000
355 0.0628 -0.00000
356 0.0790 -0.00000
357 0.2732 -0.00000
358 0.3901 -0.00000
359 0.4062 -0.00000
360 0.4065 -0.00000
361 0.5058 -0.00000
362 0.5345 -0.00000
363 0.5886 -0.00000
364 0.5953 -0.00000
365 0.6531 -0.00000
366 1.2215 0.00000
367 1.3446 0.00000
368 1.3487 0.00000
369 1.4356 0.00000
370 1.4838 0.00000
371 1.5938 0.00000
372 1.6490 0.00000
373 1.7110 0.00000
374 1.7140 0.00000
375 1.7514 0.00000
376 1.8507 0.00000
377 1.9227 0.00000
378 2.0383 0.00000
379 2.0432 0.00000
380 2.2209 0.00000
381 2.2306 0.00000
382 2.6868 0.00000
383 2.7166 0.00000
384 2.7399 0.00000
385 2.7518 0.00000
386 2.9306 0.00000
387 3.0033 0.00000
388 3.2586 0.00000
389 3.2648 0.00000
390 3.2844 0.00000
391 3.3178 0.00000
392 3.7080 0.00000
393 3.7509 0.00000
394 3.8839 0.00000
395 3.9339 0.00000
396 3.9836 0.00000
397 4.0375 0.00000
398 4.0467 0.00000
399 4.1825 0.00000
400 4.2117 0.00000
401 4.8185 0.00000
402 4.9625 0.00000
403 4.9971 0.00000
404 5.0695 0.00000
405 5.1772 0.00000
406 5.2085 0.00000
407 5.2925 0.00000
408 5.3448 0.00000
409 5.3711 0.00000
410 5.4129 0.00000
411 5.4582 0.00000
412 5.5119 0.00000
413 5.6209 0.00000
414 5.6693 0.00000
415 5.7111 0.00000
416 5.7276 0.00000
417 5.8142 0.00000
418 5.8718 0.00000
419 5.8922 0.00000
420 5.9064 0.00000
421 5.9270 0.00000
422 5.9388 0.00000
423 5.9436 0.00000
424 5.9844 0.00000
425 6.0055 0.00000
426 6.0502 0.00000
427 6.2070 0.00000
428 6.2412 0.00000
429 6.3630 0.00000
430 6.4263 0.00000
431 6.4917 0.00000
432 6.5860 0.00000
433 6.6217 0.00000
434 6.6535 0.00000
435 6.6832 0.00000
436 6.7162 0.00000
437 6.7328 0.00000
438 6.7456 0.00000
439 6.7859 0.00000
440 6.8209 0.00000
441 6.8589 0.00000
442 6.8793 0.00000
443 6.9013 0.00000
444 6.9676 0.00000
445 7.0219 0.00000
446 7.1051 0.00000
447 7.1976 0.00000
448 7.3077 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1534 1.00000
2 -20.8235 1.00000
3 -20.4990 1.00000
4 -19.9797 1.00000
5 -10.9108 1.00000
6 -9.2544 1.00000
7 -9.1670 1.00000
8 -9.1588 1.00000
9 -9.1325 1.00000
10 -8.5930 1.00000
11 -7.8294 1.00000
12 -7.8223 1.00000
13 -7.8166 1.00000
14 -7.4673 1.00000
15 -7.4645 1.00000
16 -7.4619 1.00000
17 -7.0053 1.00000
18 -6.9968 1.00000
19 -6.9916 1.00000
20 -6.9871 1.00000
21 -6.9841 1.00000
22 -6.9822 1.00000
23 -6.7804 1.00000
24 -6.7197 1.00000
25 -6.7029 1.00000
26 -6.6931 1.00000
27 -6.6897 1.00000
28 -6.6875 1.00000
29 -6.6331 1.00000
30 -6.6306 1.00000
31 -6.6282 1.00000
32 -6.6262 1.00000
33 -6.6232 1.00000
34 -6.6217 1.00000
35 -6.5232 1.00000
36 -6.4965 1.00000
37 -6.4852 1.00000
38 -6.4802 1.00000
39 -6.4766 1.00000
40 -6.4724 1.00000
41 -6.4604 1.00000
42 -6.4437 1.00000
43 -6.4298 1.00000
44 -6.4248 1.00000
45 -6.4170 1.00000
46 -6.3414 1.00000
47 -6.1855 1.00000
48 -6.1847 1.00000
49 -6.1808 1.00000
50 -6.1798 1.00000
51 -6.1782 1.00000
52 -6.1769 1.00000
53 -6.0623 1.00000
54 -6.0558 1.00000
55 -6.0521 1.00000
56 -6.0057 1.00000
57 -5.9915 1.00000
58 -5.9846 1.00000
59 -5.9809 1.00000
60 -5.9782 1.00000
61 -5.9745 1.00000
62 -5.7204 1.00000
63 -5.7046 1.00000
64 -5.6999 1.00000
65 -5.6853 1.00000
66 -5.6821 1.00000
67 -5.6789 1.00000
68 -5.6755 1.00000
69 -5.6743 1.00000
70 -5.6679 1.00000
71 -5.6490 1.00000
72 -5.6404 1.00000
73 -5.6365 1.00000
74 -5.5601 1.00000
75 -5.5484 1.00000
76 -5.5418 1.00000
77 -5.5359 1.00000
78 -5.5340 1.00000
79 -5.5304 1.00000
80 -5.4380 1.00000
81 -5.4154 1.00000
82 -5.4119 1.00000
83 -5.3171 1.00000
84 -5.2031 1.00000
85 -5.1981 1.00000
86 -5.1841 1.00000
87 -5.0967 1.00000
88 -5.0694 1.00000
89 -5.0660 1.00000
90 -5.0603 1.00000
91 -5.0589 1.00000
92 -5.0510 1.00000
93 -5.0408 1.00000
94 -5.0356 1.00000
95 -5.0329 1.00000
96 -5.0246 1.00000
97 -4.9947 1.00000
98 -4.9410 1.00000
99 -4.9168 1.00000
100 -4.9156 1.00000
101 -4.9125 1.00000
102 -4.8030 1.00000
103 -4.7291 1.00000
104 -4.7267 1.00000
105 -4.7146 1.00000
106 -4.7105 1.00000
107 -4.7069 1.00000
108 -4.6945 1.00000
109 -4.6890 1.00000
110 -4.5729 1.00000
111 -4.5685 1.00000
112 -4.5651 1.00000
113 -4.4534 1.00000
114 -4.4513 1.00000
115 -4.4423 1.00000
116 -4.3520 1.00000
117 -4.3500 1.00000
118 -4.3414 1.00000
119 -4.3397 1.00000
120 -4.3344 1.00000
121 -4.3304 1.00000
122 -4.3268 1.00000
123 -4.3224 1.00000
124 -4.3201 1.00000
125 -4.3161 1.00000
126 -4.3130 1.00000
127 -4.2999 1.00000
128 -4.0874 1.00000
129 -4.0470 1.00000
130 -4.0420 1.00000
131 -4.0327 1.00000
132 -4.0183 1.00000
133 -4.0083 1.00000
134 -4.0052 1.00000
135 -4.0014 1.00000
136 -3.9909 1.00000
137 -3.9540 1.00000
138 -3.9467 1.00000
139 -3.8871 1.00000
140 -3.8774 1.00000
141 -3.8748 1.00000
142 -3.8677 1.00000
143 -3.8570 1.00000
144 -3.8484 1.00000
145 -3.8391 1.00000
146 -3.7831 1.00000
147 -3.7717 1.00000
148 -3.7616 1.00000
149 -3.7594 1.00000
150 -3.7566 1.00000
151 -3.7537 1.00000
152 -3.7472 1.00000
153 -3.7289 1.00000
154 -3.7168 1.00000
155 -3.7034 1.00000
156 -3.6936 1.00000
157 -3.6840 1.00000
158 -3.6778 1.00000
159 -3.6674 1.00000
160 -3.6414 1.00000
161 -3.6255 1.00000
162 -3.6145 1.00000
163 -3.5947 1.00000
164 -3.5633 1.00000
165 -3.5528 1.00000
166 -3.5397 1.00000
167 -3.4999 1.00000
168 -3.4807 1.00000
169 -3.4790 1.00000
170 -3.4745 1.00000
171 -3.4696 1.00000
172 -3.4640 1.00000
173 -3.4579 1.00000
174 -3.4550 1.00000
175 -3.4503 1.00000
176 -3.4312 1.00000
177 -3.4212 1.00000
178 -3.4133 1.00000
179 -3.3903 1.00000
180 -3.3823 1.00000
181 -3.3770 1.00000
182 -3.3713 1.00000
183 -3.3323 1.00000
184 -3.3249 1.00000
185 -3.3164 1.00000
186 -3.2970 1.00000
187 -3.2875 1.00000
188 -3.2677 1.00000
189 -3.2269 1.00000
190 -3.2061 1.00000
191 -3.1674 1.00000
192 -3.1515 1.00000
193 -3.1470 1.00000
194 -3.1414 1.00000
195 -3.1300 1.00000
196 -3.0411 1.00000
197 -3.0372 1.00000
198 -3.0314 1.00000
199 -3.0207 1.00000
200 -3.0040 1.00000
201 -2.9901 1.00000
202 -2.9628 1.00000
203 -2.9538 1.00000
204 -2.9095 1.00000
205 -2.8732 1.00000
206 -2.8524 1.00000
207 -2.8474 1.00000
208 -2.7979 1.00000
209 -2.7535 1.00000
210 -2.7401 1.00000
211 -2.7272 1.00000
212 -2.6753 1.00000
213 -2.4863 1.00000
214 -2.4795 1.00000
215 -2.4695 1.00000
216 -2.4058 1.00000
217 -2.3980 1.00000
218 -2.3929 1.00000
219 -2.3868 1.00000
220 -2.3851 1.00000
221 -2.3838 1.00000
222 -2.3633 1.00000
223 -2.3500 1.00000
224 -2.3456 1.00000
225 -2.3389 1.00000
226 -2.2997 1.00000
227 -2.2963 1.00000
228 -2.2827 1.00000
229 -2.2708 1.00000
230 -2.2471 1.00000
231 -2.2392 1.00000
232 -2.2351 1.00000
233 -2.2302 1.00000
234 -2.2275 1.00000
235 -2.2240 1.00000
236 -2.2084 1.00000
237 -2.1915 1.00000
238 -2.1874 1.00000
239 -2.1206 1.00000
240 -2.1158 1.00000
241 -2.1085 1.00000
242 -2.1046 1.00000
243 -2.0948 1.00000
244 -2.0929 1.00000
245 -2.0781 1.00000
246 -2.0487 1.00000
247 -1.9955 1.00000
248 -1.9738 1.00000
249 -1.9681 1.00000
250 -1.9634 1.00000
251 -1.9573 1.00000
252 -1.9441 1.00000
253 -1.9380 1.00000
254 -1.9345 1.00000
255 -1.9217 1.00000
256 -1.9113 1.00000
257 -1.9018 1.00000
258 -1.8744 1.00000
259 -1.8697 1.00000
260 -1.8678 1.00000
261 -1.8352 1.00000
262 -1.6432 1.00000
263 -1.6252 1.00000
264 -1.5639 1.00000
265 -1.5303 1.00000
266 -1.5180 1.00000
267 -1.5097 1.00000
268 -1.4696 1.00000
269 -1.4671 1.00000
270 -1.4616 1.00000
271 -1.4568 1.00000
272 -1.4532 1.00000
273 -1.4377 1.00000
274 -1.3595 1.00000
275 -1.3527 1.00000
276 -1.3422 1.00000
277 -1.2606 1.00000
278 -1.2526 1.00000
279 -1.2500 1.00000
280 -1.2467 1.00000
281 -1.2436 1.00000
282 -1.2417 1.00000
283 -1.2315 1.00000
284 -1.2151 1.00000
285 -1.1898 1.00000
286 -1.1262 1.00000
287 -1.1156 1.00000
288 -1.0987 1.00000
289 -1.0944 1.00000
290 -1.0923 1.00000
291 -1.0869 1.00000
292 -1.0840 1.00000
293 -1.0771 1.00000
294 -1.0736 1.00000
295 -1.0694 1.00000
296 -1.0619 1.00000
297 -1.0516 1.00000
298 -1.0475 1.00000
299 -1.0430 1.00000
300 -1.0361 1.00000
301 -0.9819 1.00000
302 -0.9695 1.00000
303 -0.9347 1.00000
304 -0.8796 1.00000
305 -0.7997 1.00000
306 -0.7917 1.00000
307 -0.7886 1.00000
308 -0.7837 1.00000
309 -0.7762 1.00000
310 -0.7681 1.00000
311 -0.6820 1.00000
312 -0.6771 1.00000
313 -0.6731 1.00000
314 -0.6057 1.00000
315 -0.6012 1.00000
316 -0.5985 1.00000
317 -0.5978 1.00000
318 -0.5911 1.00000
319 -0.5809 1.00000
320 -0.5686 1.00000
321 -0.5629 1.00000
322 -0.5566 1.00000
323 -0.5123 1.00000
324 -0.4991 1.00000
325 -0.4984 1.00000
326 -0.4945 1.00000
327 -0.4926 1.00000
328 -0.4911 1.00000
329 -0.4561 1.00000
330 -0.4506 1.00000
331 -0.4477 1.00000
332 -0.4436 1.00001
333 -0.4390 1.00001
334 -0.4384 1.00001
335 -0.4318 1.00003
336 -0.4290 1.00004
337 -0.4241 1.00007
338 -0.4214 1.00009
339 -0.4154 1.00017
340 -0.4027 1.00061
341 -0.3970 1.00105
342 -0.3779 1.00497
343 -0.3367 1.03434
344 -0.1604 -0.00383
345 -0.1569 -0.00293
346 -0.1512 -0.00184
347 -0.1482 -0.00142
348 -0.1427 -0.00086
349 -0.1377 -0.00054
350 -0.1070 -0.00002
351 -0.1011 -0.00001
352 -0.0978 -0.00001
353 0.1813 -0.00000
354 0.1829 -0.00000
355 0.1901 -0.00000
356 0.1941 -0.00000
357 0.1970 -0.00000
358 0.1999 -0.00000
359 0.4105 -0.00000
360 0.4135 -0.00000
361 0.4210 -0.00000
362 0.4242 -0.00000
363 0.4264 -0.00000
364 0.4293 -0.00000
365 0.5303 -0.00000
366 0.5548 -0.00000
367 0.5746 -0.00000
368 0.9524 -0.00000
369 0.9741 -0.00000
370 1.0510 -0.00000
371 1.3965 0.00000
372 1.4556 0.00000
373 1.4677 0.00000
374 1.4701 0.00000
375 1.4892 0.00000
376 1.5427 0.00000
377 1.8083 0.00000
378 2.4839 0.00000
379 2.5248 0.00000
380 2.5683 0.00000
381 2.6344 0.00000
382 2.6628 0.00000
383 2.7262 0.00000
384 3.0310 0.00000
385 3.0344 0.00000
386 3.0409 0.00000
387 3.4999 0.00000
388 3.5094 0.00000
389 3.5169 0.00000
390 3.6669 0.00000
391 3.7329 0.00000
392 3.7546 0.00000
393 3.7660 0.00000
394 3.7890 0.00000
395 3.8128 0.00000
396 3.9679 0.00000
397 3.9781 0.00000
398 4.0067 0.00000
399 4.3733 0.00000
400 4.3816 0.00000
401 4.4031 0.00000
402 4.6324 0.00000
403 4.6738 0.00000
404 4.6863 0.00000
405 4.8799 0.00000
406 5.0388 0.00000
407 5.1750 0.00000
408 5.2378 0.00000
409 5.3385 0.00000
410 5.4090 0.00000
411 5.4698 0.00000
412 5.5804 0.00000
413 5.6523 0.00000
414 5.6957 0.00000
415 5.7293 0.00000
416 5.7954 0.00000
417 5.8169 0.00000
418 5.8332 0.00000
419 5.8721 0.00000
420 5.9469 0.00000
421 5.9967 0.00000
422 6.0190 0.00000
423 6.0992 0.00000
424 6.1659 0.00000
425 6.2692 0.00000
426 6.2931 0.00000
427 6.3474 0.00000
428 6.3922 0.00000
429 6.4064 0.00000
430 6.4211 0.00000
431 6.4410 0.00000
432 6.4697 0.00000
433 6.5149 0.00000
434 6.5776 0.00000
435 6.5887 0.00000
436 6.6090 0.00000
437 6.6785 0.00000
438 6.7855 0.00000
439 6.8917 0.00000
440 6.9271 0.00000
441 6.9533 0.00000
442 6.9689 0.00000
443 7.1350 0.00000
444 7.3126 0.00000
445 7.3737 0.00000
446 7.4025 0.00000
447 7.4206 0.00000
448 7.5014 0.00000
Fermi energy: -0.2708897660
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1534 1.00000
2 -20.8235 1.00000
3 -20.4990 1.00000
4 -19.9797 1.00000
5 -10.9110 1.00000
6 -9.8739 1.00000
7 -9.2223 1.00000
8 -8.5942 1.00000
9 -8.5052 1.00000
10 -8.0378 1.00000
11 -8.0346 1.00000
12 -8.0321 1.00000
13 -8.0315 1.00000
14 -8.0284 1.00000
15 -8.0239 1.00000
16 -7.4030 1.00000
17 -7.3488 1.00000
18 -7.1050 1.00000
19 -7.1036 1.00000
20 -7.0996 1.00000
21 -6.9633 1.00000
22 -6.9617 1.00000
23 -6.9597 1.00000
24 -6.9576 1.00000
25 -6.9526 1.00000
26 -6.9444 1.00000
27 -6.9390 1.00000
28 -6.9371 1.00000
29 -6.9350 1.00000
30 -6.5526 1.00000
31 -6.5016 1.00000
32 -6.4970 1.00000
33 -6.4939 1.00000
34 -6.4632 1.00000
35 -6.3514 1.00000
36 -6.2181 1.00000
37 -6.1996 1.00000
38 -6.1984 1.00000
39 -6.1959 1.00000
40 -6.1912 1.00000
41 -6.1903 1.00000
42 -6.1889 1.00000
43 -6.1860 1.00000
44 -6.1853 1.00000
45 -6.1829 1.00000
46 -6.1812 1.00000
47 -6.1783 1.00000
48 -6.1764 1.00000
49 -6.1741 1.00000
50 -6.1674 1.00000
51 -6.0934 1.00000
52 -6.0880 1.00000
53 -6.0836 1.00000
54 -6.0353 1.00000
55 -6.0307 1.00000
56 -6.0289 1.00000
57 -6.0264 1.00000
58 -6.0245 1.00000
59 -6.0212 1.00000
60 -5.8706 1.00000
61 -5.8383 1.00000
62 -5.8321 1.00000
63 -5.8292 1.00000
64 -5.8243 1.00000
65 -5.8204 1.00000
66 -5.7144 1.00000
67 -5.7109 1.00000
68 -5.7062 1.00000
69 -5.7047 1.00000
70 -5.7019 1.00000
71 -5.7006 1.00000
72 -5.4257 1.00000
73 -5.3613 1.00000
74 -5.3612 1.00000
75 -5.3566 1.00000
76 -5.3548 1.00000
77 -5.3538 1.00000
78 -5.3316 1.00000
79 -5.2690 1.00000
80 -5.2611 1.00000
81 -5.2334 1.00000
82 -5.2176 1.00000
83 -5.2067 1.00000
84 -5.1954 1.00000
85 -5.1919 1.00000
86 -5.1905 1.00000
87 -5.1740 1.00000
88 -5.1590 1.00000
89 -5.1555 1.00000
90 -5.1520 1.00000
91 -5.1513 1.00000
92 -5.1500 1.00000
93 -5.1221 1.00000
94 -4.9623 1.00000
95 -4.7580 1.00000
96 -4.7550 1.00000
97 -4.7445 1.00000
98 -4.7411 1.00000
99 -4.7376 1.00000
100 -4.7313 1.00000
101 -4.6974 1.00000
102 -4.6941 1.00000
103 -4.6894 1.00000
104 -4.6858 1.00000
105 -4.6842 1.00000
106 -4.6816 1.00000
107 -4.6803 1.00000
108 -4.6795 1.00000
109 -4.6779 1.00000
110 -4.6768 1.00000
111 -4.6703 1.00000
112 -4.6475 1.00000
113 -4.5613 1.00000
114 -4.5536 1.00000
115 -4.5499 1.00000
116 -4.5486 1.00000
117 -4.5452 1.00000
118 -4.5444 1.00000
119 -4.2890 1.00000
120 -4.2828 1.00000
121 -4.2655 1.00000
122 -4.2630 1.00000
123 -4.2581 1.00000
124 -4.2499 1.00000
125 -4.2464 1.00000
126 -4.2440 1.00000
127 -4.2395 1.00000
128 -4.1756 1.00000
129 -4.1738 1.00000
130 -4.1668 1.00000
131 -4.1307 1.00000
132 -4.1141 1.00000
133 -4.1085 1.00000
134 -4.1017 1.00000
135 -4.0991 1.00000
136 -4.0921 1.00000
137 -4.0914 1.00000
138 -4.0016 1.00000
139 -3.9592 1.00000
140 -3.9555 1.00000
141 -3.9550 1.00000
142 -3.9502 1.00000
143 -3.9421 1.00000
144 -3.9403 1.00000
145 -3.9372 1.00000
146 -3.9365 1.00000
147 -3.8385 1.00000
148 -3.8260 1.00000
149 -3.8244 1.00000
150 -3.7278 1.00000
151 -3.7256 1.00000
152 -3.7193 1.00000
153 -3.7164 1.00000
154 -3.7146 1.00000
155 -3.7062 1.00000
156 -3.6350 1.00000
157 -3.6328 1.00000
158 -3.6239 1.00000
159 -3.5411 1.00000
160 -3.4731 1.00000
161 -3.4707 1.00000
162 -3.4667 1.00000
163 -3.4632 1.00000
164 -3.4599 1.00000
165 -3.4589 1.00000
166 -3.3792 1.00000
167 -3.3648 1.00000
168 -3.3635 1.00000
169 -3.3583 1.00000
170 -3.3517 1.00000
171 -3.3456 1.00000
172 -3.3386 1.00000
173 -3.3129 1.00000
174 -3.3031 1.00000
175 -3.2926 1.00000
176 -3.2880 1.00000
177 -3.2789 1.00000
178 -3.2774 1.00000
179 -3.2733 1.00000
180 -3.2708 1.00000
181 -3.2691 1.00000
182 -3.2664 1.00000
183 -3.2640 1.00000
184 -3.2610 1.00000
185 -3.2578 1.00000
186 -3.2574 1.00000
187 -3.2536 1.00000
188 -3.2508 1.00000
189 -3.2498 1.00000
190 -3.2432 1.00000
191 -3.2419 1.00000
192 -3.2389 1.00000
193 -3.2080 1.00000
194 -3.1427 1.00000
195 -3.1381 1.00000
196 -3.1293 1.00000
197 -3.1238 1.00000
198 -3.1217 1.00000
199 -3.1070 1.00000
200 -3.0814 1.00000
201 -3.0716 1.00000
202 -3.0609 1.00000
203 -3.0562 1.00000
204 -3.0509 1.00000
205 -3.0377 1.00000
206 -3.0017 1.00000
207 -2.9842 1.00000
208 -2.9738 1.00000
209 -2.9670 1.00000
210 -2.9531 1.00000
211 -2.9438 1.00000
212 -2.9395 1.00000
213 -2.9290 1.00000
214 -2.9208 1.00000
215 -2.7970 1.00000
216 -2.7462 1.00000
217 -2.6313 1.00000
218 -2.5702 1.00000
219 -2.5678 1.00000
220 -2.5609 1.00000
221 -2.5584 1.00000
222 -2.5550 1.00000
223 -2.5534 1.00000
224 -2.5034 1.00000
225 -2.5004 1.00000
226 -2.4950 1.00000
227 -2.4943 1.00000
228 -2.4927 1.00000
229 -2.4813 1.00000
230 -2.4444 1.00000
231 -2.4375 1.00000
232 -2.4321 1.00000
233 -2.3842 1.00000
234 -2.3680 1.00000
235 -2.3642 1.00000
236 -2.2975 1.00000
237 -2.2940 1.00000
238 -2.2903 1.00000
239 -2.2865 1.00000
240 -2.2851 1.00000
241 -2.2801 1.00000
242 -2.2739 1.00000
243 -2.2071 1.00000
244 -2.2005 1.00000
245 -2.1976 1.00000
246 -2.1892 1.00000
247 -2.1259 1.00000
248 -2.0673 1.00000
249 -1.9232 1.00000
250 -1.9127 1.00000
251 -1.9032 1.00000
252 -1.8998 1.00000
253 -1.8985 1.00000
254 -1.8936 1.00000
255 -1.8601 1.00000
256 -1.8415 1.00000
257 -1.8255 1.00000
258 -1.8222 1.00000
259 -1.8167 1.00000
260 -1.8135 1.00000
261 -1.8123 1.00000
262 -1.8083 1.00000
263 -1.7868 1.00000
264 -1.7846 1.00000
265 -1.7812 1.00000
266 -1.7781 1.00000
267 -1.7758 1.00000
268 -1.7708 1.00000
269 -1.6176 1.00000
270 -1.6107 1.00000
271 -1.6056 1.00000
272 -1.5992 1.00000
273 -1.5966 1.00000
274 -1.5959 1.00000
275 -1.5553 1.00000
276 -1.5406 1.00000
277 -1.5372 1.00000
278 -1.5315 1.00000
279 -1.5228 1.00000
280 -1.4965 1.00000
281 -1.4937 1.00000
282 -1.4842 1.00000
283 -1.4815 1.00000
284 -1.4766 1.00000
285 -1.4639 1.00000
286 -1.4514 1.00000
287 -1.4506 1.00000
288 -1.3534 1.00000
289 -1.3359 1.00000
290 -1.3304 1.00000
291 -1.3268 1.00000
292 -1.3219 1.00000
293 -1.3147 1.00000
294 -1.3107 1.00000
295 -1.2168 1.00000
296 -1.2141 1.00000
297 -1.2102 1.00000
298 -1.0384 1.00000
299 -1.0272 1.00000
300 -1.0064 1.00000
301 -0.8126 1.00000
302 -0.8080 1.00000
303 -0.8042 1.00000
304 -0.8037 1.00000
305 -0.8003 1.00000
306 -0.7994 1.00000
307 -0.7406 1.00000
308 -0.7362 1.00000
309 -0.6588 1.00000
310 -0.6165 1.00000
311 -0.6074 1.00000
312 -0.6036 1.00000
313 -0.6005 1.00000
314 -0.5858 1.00000
315 -0.5522 1.00000
316 -0.4910 1.00000
317 -0.4795 1.00000
318 -0.4578 1.00000
319 -0.4032 1.00059
320 -0.4015 1.00069
321 -0.3998 1.00081
322 -0.2970 0.88199
323 -0.2841 0.71513
324 -0.2407 0.07868
325 -0.2392 0.06513
326 -0.2353 0.03574
327 -0.2343 0.02941
328 -0.2301 0.00597
329 -0.2269 -0.00785
330 -0.2250 -0.01420
331 -0.2239 -0.01759
332 -0.2225 -0.02137
333 -0.2146 -0.03373
334 -0.2138 -0.03425
335 -0.2065 -0.03491
336 -0.1716 -0.00836
337 -0.1707 -0.00791
338 -0.1676 -0.00642
339 -0.0296 -0.00000
340 -0.0109 -0.00000
341 -0.0009 -0.00000
342 0.0068 -0.00000
343 0.0079 -0.00000
344 0.0107 -0.00000
345 0.0130 -0.00000
346 0.0201 -0.00000
347 0.0271 -0.00000
348 0.0307 -0.00000
349 0.0334 -0.00000
350 0.0356 -0.00000
351 0.0387 -0.00000
352 0.0409 -0.00000
353 0.1146 -0.00000
354 0.3130 -0.00000
355 0.3159 -0.00000
356 0.3177 -0.00000
357 0.3417 -0.00000
358 0.3423 -0.00000
359 0.3440 -0.00000
360 0.4081 -0.00000
361 0.6714 -0.00000
362 0.6850 -0.00000
363 0.7060 -0.00000
364 1.6676 0.00000
365 1.7955 0.00000
366 1.7971 0.00000
367 1.7975 0.00000
368 1.7987 0.00000
369 1.8002 0.00000
370 1.8068 0.00000
371 2.0592 0.00000
372 2.0969 0.00000
373 2.1096 0.00000
374 2.1164 0.00000
375 2.1210 0.00000
376 2.1297 0.00000
377 2.1532 0.00000
378 2.1576 0.00000
379 2.2553 0.00000
380 2.3230 0.00000
381 2.3312 0.00000
382 2.3378 0.00000
383 2.3381 0.00000
384 2.3612 0.00000
385 2.3907 0.00000
386 2.4625 0.00000
387 2.4723 0.00000
388 2.4784 0.00000
389 2.8078 0.00000
390 2.8095 0.00000
391 2.8236 0.00000
392 3.3958 0.00000
393 3.4344 0.00000
394 3.4415 0.00000
395 3.4642 0.00000
396 3.4841 0.00000
397 3.5151 0.00000
398 4.2656 0.00000
399 4.3775 0.00000
400 4.3822 0.00000
401 4.4319 0.00000
402 4.4574 0.00000
403 4.5362 0.00000
404 4.8041 0.00000
405 5.0991 0.00000
406 5.2316 0.00000
407 5.2607 0.00000
408 5.2970 0.00000
409 5.3258 0.00000
410 5.3312 0.00000
411 5.3642 0.00000
412 5.3875 0.00000
413 5.5254 0.00000
414 5.6485 0.00000
415 5.7276 0.00000
416 5.7596 0.00000
417 5.7754 0.00000
418 5.8397 0.00000
419 5.8559 0.00000
420 5.8975 0.00000
421 5.9498 0.00000
422 6.0367 0.00000
423 6.2242 0.00000
424 6.2791 0.00000
425 6.3498 0.00000
426 6.3644 0.00000
427 6.3825 0.00000
428 6.4174 0.00000
429 6.5367 0.00000
430 6.5593 0.00000
431 6.7919 0.00000
432 6.8170 0.00000
433 6.8575 0.00000
434 6.9181 0.00000
435 6.9423 0.00000
436 7.0263 0.00000
437 7.1040 0.00000
438 7.1241 0.00000
439 7.1462 0.00000
440 7.1910 0.00000
441 7.3119 0.00000
442 7.3348 0.00000
443 7.3921 0.00000
444 7.4274 0.00000
445 7.5050 0.00000
446 7.5574 0.00000
447 7.5893 0.00000
448 8.8535 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1534 1.00000
2 -20.8234 1.00000
3 -20.4990 1.00000
4 -19.9796 1.00000
5 -10.9108 1.00000
6 -9.6312 1.00000
7 -9.2228 1.00000
8 -8.9465 1.00000
9 -8.5934 1.00000
10 -8.3381 1.00000
11 -8.3360 1.00000
12 -8.2667 1.00000
13 -7.6313 1.00000
14 -7.4492 1.00000
15 -7.4464 1.00000
16 -7.3195 1.00000
17 -7.1636 1.00000
18 -7.1190 1.00000
19 -7.1131 1.00000
20 -7.1083 1.00000
21 -7.1020 1.00000
22 -6.9336 1.00000
23 -6.9307 1.00000
24 -6.8763 1.00000
25 -6.7752 1.00000
26 -6.7737 1.00000
27 -6.7371 1.00000
28 -6.7093 1.00000
29 -6.7070 1.00000
30 -6.6312 1.00000
31 -6.6068 1.00000
32 -6.5902 1.00000
33 -6.5278 1.00000
34 -6.4928 1.00000
35 -6.4909 1.00000
36 -6.4639 1.00000
37 -6.4551 1.00000
38 -6.3844 1.00000
39 -6.3761 1.00000
40 -6.3723 1.00000
41 -6.3500 1.00000
42 -6.3446 1.00000
43 -6.3403 1.00000
44 -6.2386 1.00000
45 -6.2326 1.00000
46 -6.2224 1.00000
47 -6.1835 1.00000
48 -6.1309 1.00000
49 -6.1224 1.00000
50 -6.0627 1.00000
51 -6.0602 1.00000
52 -6.0355 1.00000
53 -6.0308 1.00000
54 -6.0118 1.00000
55 -6.0059 1.00000
56 -5.9983 1.00000
57 -5.9838 1.00000
58 -5.9728 1.00000
59 -5.9702 1.00000
60 -5.9607 1.00000
61 -5.9576 1.00000
62 -5.9528 1.00000
63 -5.9492 1.00000
64 -5.8738 1.00000
65 -5.8707 1.00000
66 -5.8033 1.00000
67 -5.7994 1.00000
68 -5.7451 1.00000
69 -5.7131 1.00000
70 -5.7034 1.00000
71 -5.6305 1.00000
72 -5.6245 1.00000
73 -5.6142 1.00000
74 -5.6090 1.00000
75 -5.5455 1.00000
76 -5.5428 1.00000
77 -5.4371 1.00000
78 -5.4205 1.00000
79 -5.3637 1.00000
80 -5.3108 1.00000
81 -5.3021 1.00000
82 -5.2472 1.00000
83 -5.2420 1.00000
84 -5.1998 1.00000
85 -5.1831 1.00000
86 -5.1556 1.00000
87 -5.0985 1.00000
88 -5.0857 1.00000
89 -5.0755 1.00000
90 -5.0631 1.00000
91 -5.0309 1.00000
92 -5.0259 1.00000
93 -5.0067 1.00000
94 -4.9867 1.00000
95 -4.9591 1.00000
96 -4.9433 1.00000
97 -4.8998 1.00000
98 -4.8925 1.00000
99 -4.8378 1.00000
100 -4.8336 1.00000
101 -4.7954 1.00000
102 -4.7915 1.00000
103 -4.7697 1.00000
104 -4.7639 1.00000
105 -4.7527 1.00000
106 -4.7213 1.00000
107 -4.7169 1.00000
108 -4.6436 1.00000
109 -4.6414 1.00000
110 -4.6154 1.00000
111 -4.5932 1.00000
112 -4.5743 1.00000
113 -4.5685 1.00000
114 -4.5246 1.00000
115 -4.5211 1.00000
116 -4.4867 1.00000
117 -4.3923 1.00000
118 -4.3859 1.00000
119 -4.3731 1.00000
120 -4.3440 1.00000
121 -4.3378 1.00000
122 -4.2786 1.00000
123 -4.2676 1.00000
124 -4.1979 1.00000
125 -4.1830 1.00000
126 -4.1814 1.00000
127 -4.1742 1.00000
128 -4.1481 1.00000
129 -4.1421 1.00000
130 -4.0983 1.00000
131 -4.0817 1.00000
132 -4.0733 1.00000
133 -4.0707 1.00000
134 -4.0587 1.00000
135 -4.0290 1.00000
136 -4.0045 1.00000
137 -4.0031 1.00000
138 -3.9829 1.00000
139 -3.9739 1.00000
140 -3.9530 1.00000
141 -3.9495 1.00000
142 -3.9306 1.00000
143 -3.9091 1.00000
144 -3.8858 1.00000
145 -3.8167 1.00000
146 -3.7860 1.00000
147 -3.7831 1.00000
148 -3.7714 1.00000
149 -3.7650 1.00000
150 -3.7587 1.00000
151 -3.7547 1.00000
152 -3.7308 1.00000
153 -3.7022 1.00000
154 -3.6852 1.00000
155 -3.6702 1.00000
156 -3.6463 1.00000
157 -3.6408 1.00000
158 -3.6217 1.00000
159 -3.6114 1.00000
160 -3.5871 1.00000
161 -3.5693 1.00000
162 -3.5621 1.00000
163 -3.5593 1.00000
164 -3.5502 1.00000
165 -3.5418 1.00000
166 -3.5165 1.00000
167 -3.5028 1.00000
168 -3.4988 1.00000
169 -3.4702 1.00000
170 -3.4480 1.00000
171 -3.4331 1.00000
172 -3.4310 1.00000
173 -3.4128 1.00000
174 -3.4019 1.00000
175 -3.3963 1.00000
176 -3.3836 1.00000
177 -3.3740 1.00000
178 -3.3633 1.00000
179 -3.3556 1.00000
180 -3.3400 1.00000
181 -3.3043 1.00000
182 -3.2778 1.00000
183 -3.2711 1.00000
184 -3.2560 1.00000
185 -3.2442 1.00000
186 -3.2415 1.00000
187 -3.2322 1.00000
188 -3.2177 1.00000
189 -3.2071 1.00000
190 -3.2008 1.00000
191 -3.1962 1.00000
192 -3.1915 1.00000
193 -3.1732 1.00000
194 -3.1656 1.00000
195 -3.1584 1.00000
196 -3.1494 1.00000
197 -3.0958 1.00000
198 -3.0858 1.00000
199 -3.0176 1.00000
200 -2.9965 1.00000
201 -2.9756 1.00000
202 -2.9281 1.00000
203 -2.9061 1.00000
204 -2.9010 1.00000
205 -2.8937 1.00000
206 -2.8740 1.00000
207 -2.8538 1.00000
208 -2.8076 1.00000
209 -2.7831 1.00000
210 -2.7791 1.00000
211 -2.7738 1.00000
212 -2.7617 1.00000
213 -2.7547 1.00000
214 -2.6634 1.00000
215 -2.6224 1.00000
216 -2.6169 1.00000
217 -2.6090 1.00000
218 -2.6020 1.00000
219 -2.5780 1.00000
220 -2.5588 1.00000
221 -2.4569 1.00000
222 -2.4451 1.00000
223 -2.4422 1.00000
224 -2.4403 1.00000
225 -2.4342 1.00000
226 -2.4302 1.00000
227 -2.4275 1.00000
228 -2.4200 1.00000
229 -2.4030 1.00000
230 -2.4008 1.00000
231 -2.3917 1.00000
232 -2.3659 1.00000
233 -2.3467 1.00000
234 -2.3392 1.00000
235 -2.3260 1.00000
236 -2.3220 1.00000
237 -2.2534 1.00000
238 -2.2387 1.00000
239 -2.2275 1.00000
240 -2.2170 1.00000
241 -2.2123 1.00000
242 -2.1768 1.00000
243 -2.1661 1.00000
244 -2.1285 1.00000
245 -2.0832 1.00000
246 -2.0542 1.00000
247 -2.0293 1.00000
248 -2.0033 1.00000
249 -1.9911 1.00000
250 -1.9787 1.00000
251 -1.9626 1.00000
252 -1.9510 1.00000
253 -1.8720 1.00000
254 -1.8610 1.00000
255 -1.8479 1.00000
256 -1.8164 1.00000
257 -1.7747 1.00000
258 -1.7726 1.00000
259 -1.6799 1.00000
260 -1.6672 1.00000
261 -1.6609 1.00000
262 -1.6407 1.00000
263 -1.6370 1.00000
264 -1.6227 1.00000
265 -1.6191 1.00000
266 -1.5771 1.00000
267 -1.5635 1.00000
268 -1.4970 1.00000
269 -1.4762 1.00000
270 -1.4594 1.00000
271 -1.4566 1.00000
272 -1.4514 1.00000
273 -1.4398 1.00000
274 -1.4070 1.00000
275 -1.3924 1.00000
276 -1.3799 1.00000
277 -1.3742 1.00000
278 -1.3697 1.00000
279 -1.3650 1.00000
280 -1.3544 1.00000
281 -1.3345 1.00000
282 -1.3272 1.00000
283 -1.3134 1.00000
284 -1.2847 1.00000
285 -1.2741 1.00000
286 -1.2478 1.00000
287 -1.2407 1.00000
288 -1.2163 1.00000
289 -1.2047 1.00000
290 -1.1695 1.00000
291 -1.1634 1.00000
292 -1.1206 1.00000
293 -1.1055 1.00000
294 -1.1039 1.00000
295 -1.1000 1.00000
296 -1.0910 1.00000
297 -1.0639 1.00000
298 -0.9431 1.00000
299 -0.9381 1.00000
300 -0.9003 1.00000
301 -0.8887 1.00000
302 -0.8799 1.00000
303 -0.8745 1.00000
304 -0.8481 1.00000
305 -0.8287 1.00000
306 -0.8165 1.00000
307 -0.7729 1.00000
308 -0.7624 1.00000
309 -0.7454 1.00000
310 -0.7138 1.00000
311 -0.6995 1.00000
312 -0.6958 1.00000
313 -0.6867 1.00000
314 -0.6468 1.00000
315 -0.6354 1.00000
316 -0.6316 1.00000
317 -0.5905 1.00000
318 -0.5825 1.00000
319 -0.5742 1.00000
320 -0.5657 1.00000
321 -0.5198 1.00000
322 -0.5120 1.00000
323 -0.4818 1.00000
324 -0.4788 1.00000
325 -0.4593 1.00000
326 -0.4550 1.00000
327 -0.4513 1.00000
328 -0.4377 1.00001
329 -0.4344 1.00002
330 -0.4060 1.00045
331 -0.3983 1.00093
332 -0.3890 1.00210
333 -0.3883 1.00222
334 -0.3839 1.00316
335 -0.3703 1.00828
336 -0.3612 1.01420
337 -0.2803 0.65627
338 -0.2632 0.37180
339 -0.2584 0.29565
340 -0.2541 0.23335
341 -0.2057 -0.03461
342 -0.2007 -0.03166
343 -0.1950 -0.02683
344 -0.1868 -0.01931
345 -0.1848 -0.01757
346 -0.1809 -0.01444
347 -0.1560 -0.00272
348 -0.1531 -0.00215
349 -0.0322 -0.00000
350 0.0021 -0.00000
351 0.0064 -0.00000
352 0.0332 -0.00000
353 0.0360 -0.00000
354 0.0635 -0.00000
355 0.0675 -0.00000
356 0.0787 -0.00000
357 0.2763 -0.00000
358 0.3850 -0.00000
359 0.4054 -0.00000
360 0.4078 -0.00000
361 0.5068 -0.00000
362 0.5415 -0.00000
363 0.5869 -0.00000
364 0.5954 -0.00000
365 0.6466 -0.00000
366 1.2200 0.00000
367 1.3361 0.00000
368 1.3493 0.00000
369 1.4304 0.00000
370 1.4994 0.00000
371 1.5998 0.00000
372 1.6325 0.00000
373 1.7090 0.00000
374 1.7157 0.00000
375 1.7912 0.00000
376 1.8453 0.00000
377 1.8805 0.00000
378 2.0471 0.00000
379 2.0547 0.00000
380 2.2279 0.00000
381 2.2380 0.00000
382 2.6823 0.00000
383 2.7082 0.00000
384 2.7309 0.00000
385 2.7682 0.00000
386 2.9424 0.00000
387 3.0199 0.00000
388 3.2582 0.00000
389 3.2618 0.00000
390 3.2852 0.00000
391 3.3146 0.00000
392 3.7044 0.00000
393 3.7500 0.00000
394 3.8905 0.00000
395 3.9359 0.00000
396 3.9851 0.00000
397 4.0374 0.00000
398 4.0543 0.00000
399 4.1822 0.00000
400 4.2049 0.00000
401 4.8434 0.00000
402 4.9734 0.00000
403 4.9935 0.00000
404 5.0566 0.00000
405 5.1540 0.00000
406 5.2084 0.00000
407 5.2967 0.00000
408 5.3407 0.00000
409 5.3973 0.00000
410 5.4164 0.00000
411 5.4605 0.00000
412 5.5653 0.00000
413 5.6148 0.00000
414 5.6893 0.00000
415 5.7316 0.00000
416 5.7680 0.00000
417 5.8479 0.00000
418 5.8809 0.00000
419 5.9024 0.00000
420 5.9269 0.00000
421 5.9284 0.00000
422 5.9475 0.00000
423 5.9812 0.00000
424 6.0034 0.00000
425 6.0233 0.00000
426 6.1095 0.00000
427 6.1411 0.00000
428 6.2908 0.00000
429 6.3993 0.00000
430 6.4829 0.00000
431 6.5213 0.00000
432 6.5654 0.00000
433 6.6581 0.00000
434 6.6808 0.00000
435 6.7212 0.00000
436 6.7360 0.00000
437 6.7610 0.00000
438 6.7893 0.00000
439 6.8048 0.00000
440 6.8613 0.00000
441 6.9045 0.00000
442 6.9371 0.00000
443 7.0267 0.00000
444 7.0529 0.00000
445 7.1885 0.00000
446 7.2584 0.00000
447 7.3168 0.00000
448 7.5297 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1533 1.00000
2 -20.8235 1.00000
3 -20.4990 1.00000
4 -19.9796 1.00000
5 -10.9108 1.00000
6 -9.6312 1.00000
7 -9.2229 1.00000
8 -8.9456 1.00000
9 -8.5949 1.00000
10 -8.3381 1.00000
11 -8.3347 1.00000
12 -8.2672 1.00000
13 -7.6318 1.00000
14 -7.4493 1.00000
15 -7.4470 1.00000
16 -7.3183 1.00000
17 -7.1639 1.00000
18 -7.1192 1.00000
19 -7.1127 1.00000
20 -7.1056 1.00000
21 -7.1035 1.00000
22 -6.9334 1.00000
23 -6.9310 1.00000
24 -6.8761 1.00000
25 -6.7755 1.00000
26 -6.7738 1.00000
27 -6.7382 1.00000
28 -6.7094 1.00000
29 -6.7076 1.00000
30 -6.6259 1.00000
31 -6.6079 1.00000
32 -6.5898 1.00000
33 -6.5284 1.00000
34 -6.4923 1.00000
35 -6.4904 1.00000
36 -6.4651 1.00000
37 -6.4546 1.00000
38 -6.3875 1.00000
39 -6.3731 1.00000
40 -6.3719 1.00000
41 -6.3518 1.00000
42 -6.3451 1.00000
43 -6.3399 1.00000
44 -6.2382 1.00000
45 -6.2330 1.00000
46 -6.2175 1.00000
47 -6.1766 1.00000
48 -6.1369 1.00000
49 -6.1211 1.00000
50 -6.0663 1.00000
51 -6.0624 1.00000
52 -6.0399 1.00000
53 -6.0321 1.00000
54 -6.0153 1.00000
55 -6.0063 1.00000
56 -5.9927 1.00000
57 -5.9819 1.00000
58 -5.9734 1.00000
59 -5.9708 1.00000
60 -5.9659 1.00000
61 -5.9559 1.00000
62 -5.9510 1.00000
63 -5.9493 1.00000
64 -5.8796 1.00000
65 -5.8702 1.00000
66 -5.8034 1.00000
67 -5.8007 1.00000
68 -5.7385 1.00000
69 -5.7168 1.00000
70 -5.7014 1.00000
71 -5.6334 1.00000
72 -5.6244 1.00000
73 -5.6136 1.00000
74 -5.6105 1.00000
75 -5.5461 1.00000
76 -5.5423 1.00000
77 -5.4496 1.00000
78 -5.4208 1.00000
79 -5.3688 1.00000
80 -5.3046 1.00000
81 -5.2817 1.00000
82 -5.2478 1.00000
83 -5.2408 1.00000
84 -5.1992 1.00000
85 -5.1911 1.00000
86 -5.1569 1.00000
87 -5.0985 1.00000
88 -5.0896 1.00000
89 -5.0702 1.00000
90 -5.0622 1.00000
91 -5.0276 1.00000
92 -5.0224 1.00000
93 -5.0083 1.00000
94 -4.9918 1.00000
95 -4.9602 1.00000
96 -4.9383 1.00000
97 -4.8988 1.00000
98 -4.8908 1.00000
99 -4.8395 1.00000
100 -4.8335 1.00000
101 -4.7941 1.00000
102 -4.7908 1.00000
103 -4.7707 1.00000
104 -4.7587 1.00000
105 -4.7572 1.00000
106 -4.7188 1.00000
107 -4.7135 1.00000
108 -4.6448 1.00000
109 -4.6389 1.00000
110 -4.6074 1.00000
111 -4.6041 1.00000
112 -4.5758 1.00000
113 -4.5666 1.00000
114 -4.5245 1.00000
115 -4.5212 1.00000
116 -4.4878 1.00000
117 -4.3882 1.00000
118 -4.3817 1.00000
119 -4.3799 1.00000
120 -4.3443 1.00000
121 -4.3405 1.00000
122 -4.2823 1.00000
123 -4.2663 1.00000
124 -4.1985 1.00000
125 -4.1853 1.00000
126 -4.1817 1.00000
127 -4.1785 1.00000
128 -4.1489 1.00000
129 -4.1413 1.00000
130 -4.0909 1.00000
131 -4.0865 1.00000
132 -4.0727 1.00000
133 -4.0708 1.00000
134 -4.0627 1.00000
135 -4.0319 1.00000
136 -4.0109 1.00000
137 -4.0007 1.00000
138 -3.9856 1.00000
139 -3.9733 1.00000
140 -3.9519 1.00000
141 -3.9481 1.00000
142 -3.9215 1.00000
143 -3.8982 1.00000
144 -3.8849 1.00000
145 -3.8259 1.00000
146 -3.7870 1.00000
147 -3.7765 1.00000
148 -3.7717 1.00000
149 -3.7694 1.00000
150 -3.7568 1.00000
151 -3.7522 1.00000
152 -3.7290 1.00000
153 -3.7008 1.00000
154 -3.6851 1.00000
155 -3.6716 1.00000
156 -3.6446 1.00000
157 -3.6403 1.00000
158 -3.6254 1.00000
159 -3.6157 1.00000
160 -3.5846 1.00000
161 -3.5670 1.00000
162 -3.5603 1.00000
163 -3.5538 1.00000
164 -3.5503 1.00000
165 -3.5340 1.00000
166 -3.5108 1.00000
167 -3.5075 1.00000
168 -3.4994 1.00000
169 -3.4691 1.00000
170 -3.4410 1.00000
171 -3.4377 1.00000
172 -3.4238 1.00000
173 -3.4081 1.00000
174 -3.3985 1.00000
175 -3.3952 1.00000
176 -3.3836 1.00000
177 -3.3744 1.00000
178 -3.3607 1.00000
179 -3.3564 1.00000
180 -3.3390 1.00000
181 -3.3043 1.00000
182 -3.2789 1.00000
183 -3.2720 1.00000
184 -3.2567 1.00000
185 -3.2502 1.00000
186 -3.2421 1.00000
187 -3.2249 1.00000
188 -3.2203 1.00000
189 -3.2091 1.00000
190 -3.2024 1.00000
191 -3.1994 1.00000
192 -3.1977 1.00000
193 -3.1799 1.00000
194 -3.1674 1.00000
195 -3.1577 1.00000
196 -3.1485 1.00000
197 -3.1070 1.00000
198 -3.0957 1.00000
199 -3.0069 1.00000
200 -2.9955 1.00000
201 -2.9794 1.00000
202 -2.9244 1.00000
203 -2.9119 1.00000
204 -2.9009 1.00000
205 -2.8924 1.00000
206 -2.8737 1.00000
207 -2.8632 1.00000
208 -2.8134 1.00000
209 -2.7842 1.00000
210 -2.7792 1.00000
211 -2.7717 1.00000
212 -2.7651 1.00000
213 -2.7371 1.00000
214 -2.6689 1.00000
215 -2.6231 1.00000
216 -2.6141 1.00000
217 -2.6068 1.00000
218 -2.6009 1.00000
219 -2.5945 1.00000
220 -2.5553 1.00000
221 -2.4574 1.00000
222 -2.4479 1.00000
223 -2.4438 1.00000
224 -2.4387 1.00000
225 -2.4347 1.00000
226 -2.4317 1.00000
227 -2.4244 1.00000
228 -2.4192 1.00000
229 -2.4155 1.00000
230 -2.4018 1.00000
231 -2.3814 1.00000
232 -2.3662 1.00000
233 -2.3550 1.00000
234 -2.3377 1.00000
235 -2.3275 1.00000
236 -2.3102 1.00000
237 -2.2552 1.00000
238 -2.2315 1.00000
239 -2.2280 1.00000
240 -2.2250 1.00000
241 -2.2167 1.00000
242 -2.1776 1.00000
243 -2.1624 1.00000
244 -2.1172 1.00000
245 -2.0655 1.00000
246 -2.0528 1.00000
247 -2.0262 1.00000
248 -2.0102 1.00000
249 -1.9962 1.00000
250 -1.9774 1.00000
251 -1.9611 1.00000
252 -1.9539 1.00000
253 -1.8748 1.00000
254 -1.8641 1.00000
255 -1.8457 1.00000
256 -1.8353 1.00000
257 -1.7747 1.00000
258 -1.7704 1.00000
259 -1.6828 1.00000
260 -1.6673 1.00000
261 -1.6643 1.00000
262 -1.6414 1.00000
263 -1.6316 1.00000
264 -1.6220 1.00000
265 -1.6185 1.00000
266 -1.5775 1.00000
267 -1.5586 1.00000
268 -1.4919 1.00000
269 -1.4784 1.00000
270 -1.4585 1.00000
271 -1.4547 1.00000
272 -1.4461 1.00000
273 -1.4367 1.00000
274 -1.4083 1.00000
275 -1.3986 1.00000
276 -1.3788 1.00000
277 -1.3723 1.00000
278 -1.3709 1.00000
279 -1.3658 1.00000
280 -1.3543 1.00000
281 -1.3342 1.00000
282 -1.3278 1.00000
283 -1.3082 1.00000
284 -1.2985 1.00000
285 -1.2702 1.00000
286 -1.2501 1.00000
287 -1.2415 1.00000
288 -1.2191 1.00000
289 -1.2112 1.00000
290 -1.1695 1.00000
291 -1.1634 1.00000
292 -1.1213 1.00000
293 -1.1058 1.00000
294 -1.1043 1.00000
295 -1.0946 1.00000
296 -1.0900 1.00000
297 -1.0666 1.00000
298 -0.9425 1.00000
299 -0.9367 1.00000
300 -0.9009 1.00000
301 -0.8890 1.00000
302 -0.8806 1.00000
303 -0.8730 1.00000
304 -0.8321 1.00000
305 -0.8275 1.00000
306 -0.8203 1.00000
307 -0.7728 1.00000
308 -0.7624 1.00000
309 -0.7479 1.00000
310 -0.7104 1.00000
311 -0.7019 1.00000
312 -0.6958 1.00000
313 -0.6796 1.00000
314 -0.6475 1.00000
315 -0.6353 1.00000
316 -0.6314 1.00000
317 -0.5928 1.00000
318 -0.5788 1.00000
319 -0.5778 1.00000
320 -0.5630 1.00000
321 -0.5201 1.00000
322 -0.5127 1.00000
323 -0.4854 1.00000
324 -0.4786 1.00000
325 -0.4574 1.00000
326 -0.4554 1.00000
327 -0.4489 1.00000
328 -0.4385 1.00001
329 -0.4334 1.00002
330 -0.4063 1.00043
331 -0.3966 1.00109
332 -0.3930 1.00150
333 -0.3879 1.00230
334 -0.3831 1.00335
335 -0.3739 1.00656
336 -0.3593 1.01566
337 -0.2834 0.70522
338 -0.2650 0.40152
339 -0.2593 0.30896
340 -0.2539 0.23044
341 -0.2070 -0.03505
342 -0.2014 -0.03215
343 -0.1954 -0.02723
344 -0.1899 -0.02217
345 -0.1877 -0.02011
346 -0.1798 -0.01360
347 -0.1553 -0.00258
348 -0.1531 -0.00215
349 -0.0288 -0.00000
350 -0.0012 -0.00000
351 0.0072 -0.00000
352 0.0369 -0.00000
353 0.0393 -0.00000
354 0.0649 -0.00000
355 0.0690 -0.00000
356 0.0793 -0.00000
357 0.2746 -0.00000
358 0.3857 -0.00000
359 0.4056 -0.00000
360 0.4084 -0.00000
361 0.5113 -0.00000
362 0.5380 -0.00000
363 0.5888 -0.00000
364 0.5990 -0.00000
365 0.6518 -0.00000
366 1.2228 0.00000
367 1.3367 0.00000
368 1.3474 0.00000
369 1.4384 0.00000
370 1.5136 0.00000
371 1.5982 0.00000
372 1.6250 0.00000
373 1.7067 0.00000
374 1.7140 0.00000
375 1.7509 0.00000
376 1.8363 0.00000
377 1.9134 0.00000
378 2.0392 0.00000
379 2.0560 0.00000
380 2.2267 0.00000
381 2.2351 0.00000
382 2.6868 0.00000
383 2.7105 0.00000
384 2.7320 0.00000
385 2.7655 0.00000
386 2.9368 0.00000
387 3.0104 0.00000
388 3.2596 0.00000
389 3.2618 0.00000
390 3.2825 0.00000
391 3.3219 0.00000
392 3.7097 0.00000
393 3.7435 0.00000
394 3.8990 0.00000
395 3.9244 0.00000
396 3.9923 0.00000
397 4.0362 0.00000
398 4.0621 0.00000
399 4.1861 0.00000
400 4.2073 0.00000
401 4.8462 0.00000
402 4.9801 0.00000
403 4.9965 0.00000
404 5.0425 0.00000
405 5.1837 0.00000
406 5.2130 0.00000
407 5.2742 0.00000
408 5.3669 0.00000
409 5.3976 0.00000
410 5.4125 0.00000
411 5.4692 0.00000
412 5.5155 0.00000
413 5.5968 0.00000
414 5.6863 0.00000
415 5.6972 0.00000
416 5.7521 0.00000
417 5.8723 0.00000
418 5.8856 0.00000
419 5.9151 0.00000
420 5.9237 0.00000
421 5.9305 0.00000
422 5.9383 0.00000
423 5.9665 0.00000
424 5.9971 0.00000
425 6.0379 0.00000
426 6.1378 0.00000
427 6.1960 0.00000
428 6.2669 0.00000
429 6.4217 0.00000
430 6.4825 0.00000
431 6.5532 0.00000
432 6.5908 0.00000
433 6.6339 0.00000
434 6.6749 0.00000
435 6.6967 0.00000
436 6.7287 0.00000
437 6.7479 0.00000
438 6.7969 0.00000
439 6.8177 0.00000
440 6.8461 0.00000
441 6.8858 0.00000
442 6.9066 0.00000
443 6.9916 0.00000
444 7.0639 0.00000
445 7.1065 0.00000
446 7.1749 0.00000
447 7.2515 0.00000
448 7.2928 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1534 1.00000
2 -20.8234 1.00000
3 -20.4990 1.00000
4 -19.9796 1.00000
5 -10.9108 1.00000
6 -9.6315 1.00000
7 -9.2232 1.00000
8 -8.9460 1.00000
9 -8.5934 1.00000
10 -8.3375 1.00000
11 -8.3358 1.00000
12 -8.2668 1.00000
13 -7.6314 1.00000
14 -7.4476 1.00000
15 -7.4458 1.00000
16 -7.3228 1.00000
17 -7.1629 1.00000
18 -7.1204 1.00000
19 -7.1149 1.00000
20 -7.1101 1.00000
21 -7.1013 1.00000
22 -6.9328 1.00000
23 -6.9293 1.00000
24 -6.8760 1.00000
25 -6.7761 1.00000
26 -6.7737 1.00000
27 -6.7367 1.00000
28 -6.7081 1.00000
29 -6.7058 1.00000
30 -6.6245 1.00000
31 -6.6079 1.00000
32 -6.6005 1.00000
33 -6.5291 1.00000
34 -6.4945 1.00000
35 -6.4919 1.00000
36 -6.4639 1.00000
37 -6.4419 1.00000
38 -6.3837 1.00000
39 -6.3764 1.00000
40 -6.3728 1.00000
41 -6.3507 1.00000
42 -6.3440 1.00000
43 -6.3428 1.00000
44 -6.2393 1.00000
45 -6.2352 1.00000
46 -6.2169 1.00000
47 -6.1749 1.00000
48 -6.1371 1.00000
49 -6.1231 1.00000
50 -6.0596 1.00000
51 -6.0588 1.00000
52 -6.0401 1.00000
53 -6.0301 1.00000
54 -6.0152 1.00000
55 -6.0082 1.00000
56 -5.9877 1.00000
57 -5.9815 1.00000
58 -5.9715 1.00000
59 -5.9677 1.00000
60 -5.9664 1.00000
61 -5.9564 1.00000
62 -5.9541 1.00000
63 -5.9523 1.00000
64 -5.8783 1.00000
65 -5.8722 1.00000
66 -5.8038 1.00000
67 -5.8007 1.00000
68 -5.7381 1.00000
69 -5.7180 1.00000
70 -5.7031 1.00000
71 -5.6335 1.00000
72 -5.6229 1.00000
73 -5.6137 1.00000
74 -5.6113 1.00000
75 -5.5478 1.00000
76 -5.5448 1.00000
77 -5.4479 1.00000
78 -5.4189 1.00000
79 -5.3718 1.00000
80 -5.3097 1.00000
81 -5.2801 1.00000
82 -5.2472 1.00000
83 -5.2335 1.00000
84 -5.1933 1.00000
85 -5.1906 1.00000
86 -5.1635 1.00000
87 -5.0971 1.00000
88 -5.0863 1.00000
89 -5.0747 1.00000
90 -5.0580 1.00000
91 -5.0285 1.00000
92 -5.0264 1.00000
93 -5.0035 1.00000
94 -4.9900 1.00000
95 -4.9776 1.00000
96 -4.9328 1.00000
97 -4.9019 1.00000
98 -4.8939 1.00000
99 -4.8421 1.00000
100 -4.8301 1.00000
101 -4.7917 1.00000
102 -4.7891 1.00000
103 -4.7694 1.00000
104 -4.7603 1.00000
105 -4.7518 1.00000
106 -4.7222 1.00000
107 -4.7133 1.00000
108 -4.6442 1.00000
109 -4.6381 1.00000
110 -4.6112 1.00000
111 -4.6066 1.00000
112 -4.5761 1.00000
113 -4.5611 1.00000
114 -4.5247 1.00000
115 -4.5221 1.00000
116 -4.4874 1.00000
117 -4.3903 1.00000
118 -4.3865 1.00000
119 -4.3838 1.00000
120 -4.3437 1.00000
121 -4.3352 1.00000
122 -4.2764 1.00000
123 -4.2656 1.00000
124 -4.2029 1.00000
125 -4.1872 1.00000
126 -4.1786 1.00000
127 -4.1680 1.00000
128 -4.1469 1.00000
129 -4.1416 1.00000
130 -4.0932 1.00000
131 -4.0749 1.00000
132 -4.0725 1.00000
133 -4.0613 1.00000
134 -4.0555 1.00000
135 -4.0345 1.00000
136 -4.0092 1.00000
137 -4.0011 1.00000
138 -3.9920 1.00000
139 -3.9795 1.00000
140 -3.9584 1.00000
141 -3.9548 1.00000
142 -3.9297 1.00000
143 -3.9007 1.00000
144 -3.8805 1.00000
145 -3.8215 1.00000
146 -3.7801 1.00000
147 -3.7767 1.00000
148 -3.7690 1.00000
149 -3.7661 1.00000
150 -3.7569 1.00000
151 -3.7526 1.00000
152 -3.7283 1.00000
153 -3.6884 1.00000
154 -3.6852 1.00000
155 -3.6680 1.00000
156 -3.6517 1.00000
157 -3.6485 1.00000
158 -3.6157 1.00000
159 -3.6082 1.00000
160 -3.5880 1.00000
161 -3.5787 1.00000
162 -3.5700 1.00000
163 -3.5611 1.00000
164 -3.5546 1.00000
165 -3.5462 1.00000
166 -3.5243 1.00000
167 -3.5178 1.00000
168 -3.4994 1.00000
169 -3.4736 1.00000
170 -3.4453 1.00000
171 -3.4372 1.00000
172 -3.4244 1.00000
173 -3.4194 1.00000
174 -3.4115 1.00000
175 -3.3964 1.00000
176 -3.3910 1.00000
177 -3.3778 1.00000
178 -3.3670 1.00000
179 -3.3580 1.00000
180 -3.3467 1.00000
181 -3.2962 1.00000
182 -3.2852 1.00000
183 -3.2773 1.00000
184 -3.2548 1.00000
185 -3.2454 1.00000
186 -3.2413 1.00000
187 -3.2249 1.00000
188 -3.2052 1.00000
189 -3.2031 1.00000
190 -3.1954 1.00000
191 -3.1858 1.00000
192 -3.1800 1.00000
193 -3.1753 1.00000
194 -3.1686 1.00000
195 -3.1588 1.00000
196 -3.1420 1.00000
197 -3.0971 1.00000
198 -3.0884 1.00000
199 -3.0046 1.00000
200 -2.9992 1.00000
201 -2.9835 1.00000
202 -2.9167 1.00000
203 -2.9067 1.00000
204 -2.9023 1.00000
205 -2.8880 1.00000
206 -2.8844 1.00000
207 -2.8575 1.00000
208 -2.8011 1.00000
209 -2.7909 1.00000
210 -2.7792 1.00000
211 -2.7753 1.00000
212 -2.7698 1.00000
213 -2.7412 1.00000
214 -2.6761 1.00000
215 -2.6234 1.00000
216 -2.6156 1.00000
217 -2.6069 1.00000
218 -2.5961 1.00000
219 -2.5846 1.00000
220 -2.5606 1.00000
221 -2.4576 1.00000
222 -2.4484 1.00000
223 -2.4443 1.00000
224 -2.4413 1.00000
225 -2.4360 1.00000
226 -2.4288 1.00000
227 -2.4263 1.00000
228 -2.4193 1.00000
229 -2.4137 1.00000
230 -2.4071 1.00000
231 -2.3827 1.00000
232 -2.3666 1.00000
233 -2.3589 1.00000
234 -2.3308 1.00000
235 -2.3258 1.00000
236 -2.3092 1.00000
237 -2.2617 1.00000
238 -2.2399 1.00000
239 -2.2323 1.00000
240 -2.2173 1.00000
241 -2.1969 1.00000
242 -2.1759 1.00000
243 -2.1561 1.00000
244 -2.1303 1.00000
245 -2.0670 1.00000
246 -2.0550 1.00000
247 -2.0215 1.00000
248 -2.0151 1.00000
249 -1.9833 1.00000
250 -1.9731 1.00000
251 -1.9684 1.00000
252 -1.9542 1.00000
253 -1.8725 1.00000
254 -1.8652 1.00000
255 -1.8417 1.00000
256 -1.8358 1.00000
257 -1.7721 1.00000
258 -1.7699 1.00000
259 -1.6797 1.00000
260 -1.6724 1.00000
261 -1.6684 1.00000
262 -1.6401 1.00000
263 -1.6381 1.00000
264 -1.6219 1.00000
265 -1.6135 1.00000
266 -1.5782 1.00000
267 -1.5583 1.00000
268 -1.4896 1.00000
269 -1.4730 1.00000
270 -1.4632 1.00000
271 -1.4567 1.00000
272 -1.4513 1.00000
273 -1.4430 1.00000
274 -1.4011 1.00000
275 -1.3992 1.00000
276 -1.3830 1.00000
277 -1.3724 1.00000
278 -1.3697 1.00000
279 -1.3605 1.00000
280 -1.3565 1.00000
281 -1.3313 1.00000
282 -1.3262 1.00000
283 -1.3154 1.00000
284 -1.2946 1.00000
285 -1.2707 1.00000
286 -1.2554 1.00000
287 -1.2398 1.00000
288 -1.2198 1.00000
289 -1.2006 1.00000
290 -1.1669 1.00000
291 -1.1638 1.00000
292 -1.1176 1.00000
293 -1.1068 1.00000
294 -1.1029 1.00000
295 -1.0962 1.00000
296 -1.0896 1.00000
297 -1.0722 1.00000
298 -0.9409 1.00000
299 -0.9347 1.00000
300 -0.9141 1.00000
301 -0.8921 1.00000
302 -0.8820 1.00000
303 -0.8756 1.00000
304 -0.8365 1.00000
305 -0.8303 1.00000
306 -0.8160 1.00000
307 -0.7751 1.00000
308 -0.7638 1.00000
309 -0.7424 1.00000
310 -0.7143 1.00000
311 -0.6995 1.00000
312 -0.6979 1.00000
313 -0.6791 1.00000
314 -0.6478 1.00000
315 -0.6349 1.00000
316 -0.6324 1.00000
317 -0.5897 1.00000
318 -0.5810 1.00000
319 -0.5744 1.00000
320 -0.5685 1.00000
321 -0.5233 1.00000
322 -0.5131 1.00000
323 -0.4819 1.00000
324 -0.4791 1.00000
325 -0.4613 1.00000
326 -0.4561 1.00000
327 -0.4503 1.00000
328 -0.4424 1.00001
329 -0.4353 1.00002
330 -0.4039 1.00055
331 -0.3978 1.00097
332 -0.3896 1.00200
333 -0.3872 1.00242
334 -0.3749 1.00610
335 -0.3660 1.01085
336 -0.3575 1.01720
337 -0.2744 0.55928
338 -0.2588 0.30215
339 -0.2569 0.27358
340 -0.2485 0.15937
341 -0.2014 -0.03212
342 -0.1967 -0.02836
343 -0.1891 -0.02145
344 -0.1862 -0.01881
345 -0.1839 -0.01681
346 -0.1822 -0.01544
347 -0.1550 -0.00252
348 -0.1530 -0.00213
349 -0.0172 -0.00000
350 -0.0022 -0.00000
351 0.0070 -0.00000
352 0.0277 -0.00000
353 0.0282 -0.00000
354 0.0604 -0.00000
355 0.0628 -0.00000
356 0.0790 -0.00000
357 0.2732 -0.00000
358 0.3901 -0.00000
359 0.4062 -0.00000
360 0.4065 -0.00000
361 0.5058 -0.00000
362 0.5345 -0.00000
363 0.5886 -0.00000
364 0.5953 -0.00000
365 0.6531 -0.00000
366 1.2215 0.00000
367 1.3446 0.00000
368 1.3487 0.00000
369 1.4356 0.00000
370 1.4838 0.00000
371 1.5938 0.00000
372 1.6490 0.00000
373 1.7110 0.00000
374 1.7140 0.00000
375 1.7515 0.00000
376 1.8507 0.00000
377 1.9228 0.00000
378 2.0383 0.00000
379 2.0432 0.00000
380 2.2209 0.00000
381 2.2306 0.00000
382 2.6868 0.00000
383 2.7166 0.00000
384 2.7399 0.00000
385 2.7518 0.00000
386 2.9307 0.00000
387 3.0033 0.00000
388 3.2585 0.00000
389 3.2648 0.00000
390 3.2844 0.00000
391 3.3178 0.00000
392 3.7080 0.00000
393 3.7509 0.00000
394 3.8840 0.00000
395 3.9339 0.00000
396 3.9837 0.00000
397 4.0376 0.00000
398 4.0468 0.00000
399 4.1825 0.00000
400 4.2117 0.00000
401 4.8283 0.00000
402 4.9639 0.00000
403 4.9972 0.00000
404 5.0715 0.00000
405 5.1800 0.00000
406 5.2096 0.00000
407 5.2970 0.00000
408 5.3493 0.00000
409 5.4023 0.00000
410 5.4225 0.00000
411 5.4637 0.00000
412 5.5322 0.00000
413 5.6323 0.00000
414 5.6790 0.00000
415 5.7182 0.00000
416 5.7564 0.00000
417 5.8170 0.00000
418 5.8745 0.00000
419 5.9027 0.00000
420 5.9261 0.00000
421 5.9343 0.00000
422 5.9417 0.00000
423 5.9538 0.00000
424 5.9929 0.00000
425 6.0360 0.00000
426 6.1078 0.00000
427 6.2352 0.00000
428 6.2604 0.00000
429 6.4362 0.00000
430 6.5015 0.00000
431 6.5452 0.00000
432 6.6260 0.00000
433 6.6557 0.00000
434 6.6788 0.00000
435 6.6954 0.00000
436 6.7223 0.00000
437 6.7426 0.00000
438 6.7803 0.00000
439 6.8088 0.00000
440 6.8559 0.00000
441 6.8816 0.00000
442 6.8988 0.00000
443 6.9321 0.00000
444 7.0796 0.00000
445 7.1678 0.00000
446 7.2336 0.00000
447 7.3242 0.00000
448 7.5263 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1534 1.00000
2 -20.8235 1.00000
3 -20.4990 1.00000
4 -19.9797 1.00000
5 -10.9108 1.00000
6 -9.2544 1.00000
7 -9.1670 1.00000
8 -9.1588 1.00000
9 -9.1325 1.00000
10 -8.5930 1.00000
11 -7.8294 1.00000
12 -7.8223 1.00000
13 -7.8166 1.00000
14 -7.4673 1.00000
15 -7.4645 1.00000
16 -7.4619 1.00000
17 -7.0053 1.00000
18 -6.9968 1.00000
19 -6.9916 1.00000
20 -6.9872 1.00000
21 -6.9841 1.00000
22 -6.9822 1.00000
23 -6.7804 1.00000
24 -6.7197 1.00000
25 -6.7029 1.00000
26 -6.6931 1.00000
27 -6.6897 1.00000
28 -6.6875 1.00000
29 -6.6331 1.00000
30 -6.6306 1.00000
31 -6.6282 1.00000
32 -6.6262 1.00000
33 -6.6232 1.00000
34 -6.6217 1.00000
35 -6.5232 1.00000
36 -6.4965 1.00000
37 -6.4852 1.00000
38 -6.4803 1.00000
39 -6.4766 1.00000
40 -6.4724 1.00000
41 -6.4604 1.00000
42 -6.4437 1.00000
43 -6.4298 1.00000
44 -6.4248 1.00000
45 -6.4170 1.00000
46 -6.3414 1.00000
47 -6.1855 1.00000
48 -6.1847 1.00000
49 -6.1809 1.00000
50 -6.1798 1.00000
51 -6.1782 1.00000
52 -6.1770 1.00000
53 -6.0623 1.00000
54 -6.0558 1.00000
55 -6.0521 1.00000
56 -6.0057 1.00000
57 -5.9915 1.00000
58 -5.9847 1.00000
59 -5.9809 1.00000
60 -5.9782 1.00000
61 -5.9745 1.00000
62 -5.7204 1.00000
63 -5.7046 1.00000
64 -5.6999 1.00000
65 -5.6853 1.00000
66 -5.6821 1.00000
67 -5.6789 1.00000
68 -5.6755 1.00000
69 -5.6743 1.00000
70 -5.6679 1.00000
71 -5.6490 1.00000
72 -5.6404 1.00000
73 -5.6365 1.00000
74 -5.5601 1.00000
75 -5.5485 1.00000
76 -5.5418 1.00000
77 -5.5359 1.00000
78 -5.5341 1.00000
79 -5.5304 1.00000
80 -5.4380 1.00000
81 -5.4154 1.00000
82 -5.4119 1.00000
83 -5.3171 1.00000
84 -5.2031 1.00000
85 -5.1981 1.00000
86 -5.1841 1.00000
87 -5.0967 1.00000
88 -5.0694 1.00000
89 -5.0660 1.00000
90 -5.0603 1.00000
91 -5.0589 1.00000
92 -5.0510 1.00000
93 -5.0409 1.00000
94 -5.0357 1.00000
95 -5.0329 1.00000
96 -5.0246 1.00000
97 -4.9947 1.00000
98 -4.9410 1.00000
99 -4.9168 1.00000
100 -4.9156 1.00000
101 -4.9125 1.00000
102 -4.8030 1.00000
103 -4.7291 1.00000
104 -4.7267 1.00000
105 -4.7146 1.00000
106 -4.7105 1.00000
107 -4.7069 1.00000
108 -4.6945 1.00000
109 -4.6890 1.00000
110 -4.5729 1.00000
111 -4.5685 1.00000
112 -4.5651 1.00000
113 -4.4534 1.00000
114 -4.4513 1.00000
115 -4.4423 1.00000
116 -4.3521 1.00000
117 -4.3500 1.00000
118 -4.3414 1.00000
119 -4.3397 1.00000
120 -4.3344 1.00000
121 -4.3305 1.00000
122 -4.3268 1.00000
123 -4.3224 1.00000
124 -4.3201 1.00000
125 -4.3161 1.00000
126 -4.3130 1.00000
127 -4.2999 1.00000
128 -4.0874 1.00000
129 -4.0470 1.00000
130 -4.0420 1.00000
131 -4.0327 1.00000
132 -4.0183 1.00000
133 -4.0083 1.00000
134 -4.0052 1.00000
135 -4.0014 1.00000
136 -3.9910 1.00000
137 -3.9540 1.00000
138 -3.9467 1.00000
139 -3.8871 1.00000
140 -3.8774 1.00000
141 -3.8748 1.00000
142 -3.8678 1.00000
143 -3.8571 1.00000
144 -3.8485 1.00000
145 -3.8391 1.00000
146 -3.7831 1.00000
147 -3.7717 1.00000
148 -3.7616 1.00000
149 -3.7594 1.00000
150 -3.7566 1.00000
151 -3.7537 1.00000
152 -3.7472 1.00000
153 -3.7289 1.00000
154 -3.7168 1.00000
155 -3.7034 1.00000
156 -3.6936 1.00000
157 -3.6841 1.00000
158 -3.6778 1.00000
159 -3.6674 1.00000
160 -3.6414 1.00000
161 -3.6255 1.00000
162 -3.6145 1.00000
163 -3.5947 1.00000
164 -3.5633 1.00000
165 -3.5528 1.00000
166 -3.5397 1.00000
167 -3.4999 1.00000
168 -3.4807 1.00000
169 -3.4790 1.00000
170 -3.4745 1.00000
171 -3.4696 1.00000
172 -3.4640 1.00000
173 -3.4579 1.00000
174 -3.4551 1.00000
175 -3.4504 1.00000
176 -3.4313 1.00000
177 -3.4212 1.00000
178 -3.4133 1.00000
179 -3.3903 1.00000
180 -3.3823 1.00000
181 -3.3771 1.00000
182 -3.3713 1.00000
183 -3.3324 1.00000
184 -3.3249 1.00000
185 -3.3164 1.00000
186 -3.2970 1.00000
187 -3.2875 1.00000
188 -3.2677 1.00000
189 -3.2269 1.00000
190 -3.2061 1.00000
191 -3.1675 1.00000
192 -3.1515 1.00000
193 -3.1470 1.00000
194 -3.1415 1.00000
195 -3.1300 1.00000
196 -3.0411 1.00000
197 -3.0372 1.00000
198 -3.0314 1.00000
199 -3.0207 1.00000
200 -3.0040 1.00000
201 -2.9901 1.00000
202 -2.9628 1.00000
203 -2.9539 1.00000
204 -2.9096 1.00000
205 -2.8732 1.00000
206 -2.8524 1.00000
207 -2.8474 1.00000
208 -2.7979 1.00000
209 -2.7535 1.00000
210 -2.7401 1.00000
211 -2.7272 1.00000
212 -2.6753 1.00000
213 -2.4863 1.00000
214 -2.4795 1.00000
215 -2.4695 1.00000
216 -2.4058 1.00000
217 -2.3980 1.00000
218 -2.3929 1.00000
219 -2.3868 1.00000
220 -2.3851 1.00000
221 -2.3838 1.00000
222 -2.3633 1.00000
223 -2.3500 1.00000
224 -2.3457 1.00000
225 -2.3389 1.00000
226 -2.2997 1.00000
227 -2.2963 1.00000
228 -2.2827 1.00000
229 -2.2708 1.00000
230 -2.2471 1.00000
231 -2.2392 1.00000
232 -2.2352 1.00000
233 -2.2302 1.00000
234 -2.2275 1.00000
235 -2.2241 1.00000
236 -2.2084 1.00000
237 -2.1915 1.00000
238 -2.1874 1.00000
239 -2.1206 1.00000
240 -2.1158 1.00000
241 -2.1086 1.00000
242 -2.1046 1.00000
243 -2.0948 1.00000
244 -2.0929 1.00000
245 -2.0781 1.00000
246 -2.0487 1.00000
247 -1.9955 1.00000
248 -1.9738 1.00000
249 -1.9681 1.00000
250 -1.9634 1.00000
251 -1.9573 1.00000
252 -1.9441 1.00000
253 -1.9380 1.00000
254 -1.9345 1.00000
255 -1.9217 1.00000
256 -1.9113 1.00000
257 -1.9019 1.00000
258 -1.8744 1.00000
259 -1.8697 1.00000
260 -1.8678 1.00000
261 -1.8352 1.00000
262 -1.6432 1.00000
263 -1.6252 1.00000
264 -1.5639 1.00000
265 -1.5303 1.00000
266 -1.5180 1.00000
267 -1.5097 1.00000
268 -1.4696 1.00000
269 -1.4672 1.00000
270 -1.4616 1.00000
271 -1.4568 1.00000
272 -1.4532 1.00000
273 -1.4377 1.00000
274 -1.3595 1.00000
275 -1.3528 1.00000
276 -1.3422 1.00000
277 -1.2607 1.00000
278 -1.2526 1.00000
279 -1.2501 1.00000
280 -1.2467 1.00000
281 -1.2437 1.00000
282 -1.2417 1.00000
283 -1.2315 1.00000
284 -1.2151 1.00000
285 -1.1898 1.00000
286 -1.1262 1.00000
287 -1.1157 1.00000
288 -1.0987 1.00000
289 -1.0944 1.00000
290 -1.0923 1.00000
291 -1.0869 1.00000
292 -1.0840 1.00000
293 -1.0771 1.00000
294 -1.0736 1.00000
295 -1.0694 1.00000
296 -1.0620 1.00000
297 -1.0516 1.00000
298 -1.0475 1.00000
299 -1.0430 1.00000
300 -1.0361 1.00000
301 -0.9819 1.00000
302 -0.9695 1.00000
303 -0.9347 1.00000
304 -0.8796 1.00000
305 -0.7997 1.00000
306 -0.7918 1.00000
307 -0.7886 1.00000
308 -0.7837 1.00000
309 -0.7762 1.00000
310 -0.7681 1.00000
311 -0.6820 1.00000
312 -0.6771 1.00000
313 -0.6731 1.00000
314 -0.6057 1.00000
315 -0.6013 1.00000
316 -0.5985 1.00000
317 -0.5978 1.00000
318 -0.5912 1.00000
319 -0.5810 1.00000
320 -0.5686 1.00000
321 -0.5629 1.00000
322 -0.5567 1.00000
323 -0.5124 1.00000
324 -0.4991 1.00000
325 -0.4984 1.00000
326 -0.4945 1.00000
327 -0.4926 1.00000
328 -0.4912 1.00000
329 -0.4562 1.00000
330 -0.4506 1.00000
331 -0.4477 1.00000
332 -0.4437 1.00001
333 -0.4390 1.00001
334 -0.4384 1.00001
335 -0.4318 1.00003
336 -0.4290 1.00004
337 -0.4241 1.00007
338 -0.4214 1.00009
339 -0.4154 1.00017
340 -0.4028 1.00061
341 -0.3970 1.00105
342 -0.3779 1.00496
343 -0.3367 1.03434
344 -0.1604 -0.00384
345 -0.1569 -0.00293
346 -0.1513 -0.00185
347 -0.1482 -0.00142
348 -0.1427 -0.00086
349 -0.1378 -0.00054
350 -0.1070 -0.00002
351 -0.1012 -0.00001
352 -0.0978 -0.00001
353 0.1813 -0.00000
354 0.1829 -0.00000
355 0.1901 -0.00000
356 0.1941 -0.00000
357 0.1970 -0.00000
358 0.1999 -0.00000
359 0.4105 -0.00000
360 0.4135 -0.00000
361 0.4210 -0.00000
362 0.4242 -0.00000
363 0.4264 -0.00000
364 0.4293 -0.00000
365 0.5302 -0.00000
366 0.5548 -0.00000
367 0.5746 -0.00000
368 0.9524 -0.00000
369 0.9741 -0.00000
370 1.0510 -0.00000
371 1.3964 0.00000
372 1.4556 0.00000
373 1.4677 0.00000
374 1.4701 0.00000
375 1.4892 0.00000
376 1.5427 0.00000
377 1.8083 0.00000
378 2.4840 0.00000
379 2.5248 0.00000
380 2.5683 0.00000
381 2.6344 0.00000
382 2.6628 0.00000
383 2.7262 0.00000
384 3.0310 0.00000
385 3.0344 0.00000
386 3.0409 0.00000
387 3.4999 0.00000
388 3.5094 0.00000
389 3.5169 0.00000
390 3.6669 0.00000
391 3.7329 0.00000
392 3.7546 0.00000
393 3.7660 0.00000
394 3.7890 0.00000
395 3.8128 0.00000
396 3.9679 0.00000
397 3.9781 0.00000
398 4.0067 0.00000
399 4.3733 0.00000
400 4.3816 0.00000
401 4.4031 0.00000
402 4.6324 0.00000
403 4.6739 0.00000
404 4.6863 0.00000
405 4.8870 0.00000
406 5.0413 0.00000
407 5.1807 0.00000
408 5.2435 0.00000
409 5.3427 0.00000
410 5.4131 0.00000
411 5.4825 0.00000
412 5.5942 0.00000
413 5.6809 0.00000
414 5.7305 0.00000
415 5.7692 0.00000
416 5.8089 0.00000
417 5.8261 0.00000
418 5.8406 0.00000
419 5.8824 0.00000
420 5.9537 0.00000
421 5.9992 0.00000
422 6.0256 0.00000
423 6.1759 0.00000
424 6.2614 0.00000
425 6.3198 0.00000
426 6.3746 0.00000
427 6.3892 0.00000
428 6.4015 0.00000
429 6.4145 0.00000
430 6.4347 0.00000
431 6.4603 0.00000
432 6.5049 0.00000
433 6.5493 0.00000
434 6.5885 0.00000
435 6.6192 0.00000
436 6.6804 0.00000
437 6.7321 0.00000
438 6.7977 0.00000
439 6.9012 0.00000
440 6.9349 0.00000
441 6.9578 0.00000
442 6.9751 0.00000
443 7.4331 0.00000
444 7.5212 0.00000
445 7.5503 0.00000
446 7.6598 0.00000
447 7.7644 0.00000
448 8.1482 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
-6.712 0.000 0.000 -0.012 -0.000 -6.809 0.000 0.000
0.000 -6.594 -0.001 0.000 -0.011 0.000 -6.693 -0.001
0.000 -0.001 -6.587 0.000 0.000 0.000 -0.001 -6.686
-0.012 0.000 0.000 -6.595 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.712 -0.000 -0.010 0.000
-6.809 0.000 0.000 -0.012 -0.000 -6.889 0.000 0.000
0.000 -6.693 -0.001 0.000 -0.010 0.000 -6.777 -0.001
0.000 -0.001 -6.686 0.000 0.000 0.000 -0.001 -6.770
-0.012 0.000 0.000 -6.695 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.809 -0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.712 0.000 0.000 -0.012 -0.000 -6.809 0.000 0.000
0.000 -6.594 -0.001 0.000 -0.011 0.000 -6.693 -0.001
0.000 -0.001 -6.587 0.000 0.000 0.000 -0.001 -6.686
-0.012 0.000 0.000 -6.595 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.712 -0.000 -0.010 0.000
-6.809 0.000 0.000 -0.012 -0.000 -6.889 0.000 0.000
0.000 -6.693 -0.001 0.000 -0.010 0.000 -6.777 -0.001
0.000 -0.001 -6.686 0.000 0.000 0.000 -0.001 -6.770
-0.012 0.000 0.000 -6.695 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.809 -0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.144 -0.001 0.004 -0.230 -0.002 -2.111 0.001 -0.003 0.049 0.001 0.001 -0.000 0.000 -0.000 -0.051 0.000
-0.001 4.049 -0.013 0.001 -0.221 0.001 -2.231 0.006 0.000 0.053 -0.009 0.002 -0.264 -0.001 -0.001 0.015
0.004 -0.013 4.326 0.010 -0.012 -0.003 0.006 -2.749 -0.006 0.009 0.859 -0.142 0.000 -0.325 0.000 0.000
-0.230 0.001 0.010 4.014 0.001 0.058 0.000 -0.006 -2.213 0.000 0.004 -0.001 0.000 -0.000 -0.265 -0.000
-0.002 -0.221 -0.012 0.001 3.146 0.001 0.045 0.008 -0.000 -2.115 -0.004 0.000 -0.050 0.001 0.000 0.003
-2.111 0.001 -0.003 0.058 0.001 2.710 -0.001 0.002 0.072 -0.001 -0.001 0.000 -0.000 0.000 0.050 0.000
0.001 -2.231 0.006 0.000 0.045 -0.001 2.248 -0.001 -0.002 0.074 0.006 -0.001 0.250 0.002 0.000 -0.017
-0.003 0.006 -2.749 -0.006 0.008 0.002 -0.001 2.945 0.003 -0.006 -0.747 0.099 0.000 0.378 -0.000 0.000
0.049 0.000 -0.006 -2.213 -0.000 0.072 -0.002 0.003 2.240 -0.001 -0.003 0.001 -0.000 -0.000 0.251 0.000
0.001 0.053 0.009 0.000 -2.115 -0.001 0.074 -0.006 -0.001 2.715 0.004 0.000 0.049 -0.001 -0.001 -0.003
0.001 -0.009 0.859 0.004 -0.004 -0.001 0.006 -0.747 -0.003 0.004 2.316 -0.469 0.001 0.188 -0.001 -0.000
-0.000 0.002 -0.142 -0.001 0.000 0.000 -0.001 0.099 0.001 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.264 0.000 0.000 -0.050 -0.000 0.250 0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.325 -0.000 0.001 0.000 0.002 0.378 -0.000 -0.001 0.188 -0.068 0.000 0.153 -0.000 -0.000
-0.051 -0.001 0.000 -0.265 0.000 0.050 0.000 -0.000 0.251 -0.001 -0.001 0.000 -0.000 -0.000 0.280 0.000
0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001
-0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 0.000
0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.73286
E6 (eV) : -19.9536
E8 (eV) : -17.7793
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389033.65554388444.20573************ -392.78596 -182.07045 2.33963
Hartree399255.79605398783.62924************ -270.33506 -174.20069 38.00581
E(xc) -2990.37633 -2990.66907 -3009.08771 -0.50082 -0.21615 -0.17383
Local ************************806417.36440 644.24651 356.13506 -47.28087
n-local 309.31564 307.53859 242.72929 0.74959 3.19828 0.16391
augment 3335.94971 3336.87574 3450.37858 0.40126 -1.06582 -0.21900
Kinetic 9859.11620 9859.48276 10158.15683 18.66111 -1.61530 7.50009
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.65283 -39.45502 -26.60676 -0.06838 0.01025 -0.02165
-------------------------------------------------------------------------------------
Total -68.56539 -68.13248 -0.18064 0.36825 0.17518 0.31408
in kB -35.52078 -35.29651 -0.09358 0.19078 0.09075 0.16271
external pressure = -23.64 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
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.773E+00 -.483E-01 0.287E+04 0.757E+00 0.749E-01 -.287E+04 0.171E-01 -.289E-01 -.103E+01 0.236E-03 0.180E-03 -.750E-03
0.280E+00 -.911E+00 0.287E+04 -.270E+00 0.901E+00 -.287E+04 -.939E-02 0.877E-02 -.100E+01 0.415E-03 0.136E-03 -.797E-03
-.122E+00 -.901E+00 0.287E+04 0.145E+00 0.912E+00 -.287E+04 -.219E-01 -.112E-01 -.103E+01 0.353E-04 -.154E-03 -.866E-03
0.108E+01 -.204E+01 0.287E+04 -.107E+01 0.204E+01 -.287E+04 -.658E-02 -.180E-02 -.103E+01 0.995E-04 -.105E-03 -.962E-03
0.906E+00 0.167E+01 0.287E+04 -.916E+00 -.165E+01 -.287E+04 0.112E-01 -.246E-01 -.104E+01 0.343E-03 0.266E-03 -.650E-03
0.507E+00 0.128E+01 0.287E+04 -.498E+00 -.126E+01 -.286E+04 -.835E-02 -.193E-01 -.108E+01 -.786E-04 0.110E-03 -.899E-03
-.937E+00 0.237E+01 0.287E+04 0.943E+00 -.234E+01 -.287E+04 -.423E-02 -.332E-01 -.105E+01 -.162E-03 0.884E-04 -.799E-03
0.157E+01 0.834E+00 0.287E+04 -.156E+01 -.828E+00 -.287E+04 -.100E-01 -.517E-02 -.105E+01 0.458E-03 0.255E-03 -.731E-03
-.285E-01 -.212E+01 0.287E+04 0.317E-01 0.212E+01 -.286E+04 -.452E-03 -.277E-02 -.102E+01 -.422E-03 -.180E-03 -.733E-03
0.134E+00 -.141E+01 0.287E+04 -.159E+00 0.142E+01 -.287E+04 0.274E-01 -.168E-01 -.102E+01 -.393E-04 -.831E-04 -.482E-03
-.142E+01 -.885E+00 0.287E+04 0.140E+01 0.878E+00 -.287E+04 0.203E-01 0.618E-02 -.100E+01 -.940E-04 0.606E-04 -.571E-03
0.631E+00 -.198E+01 0.288E+04 -.626E+00 0.200E+01 -.288E+04 -.249E-02 -.156E-01 -.102E+01 -.232E-03 -.372E-03 -.654E-03
-.156E+01 0.154E+01 0.287E+04 0.156E+01 -.155E+01 -.287E+04 0.260E-02 0.140E-02 -.107E+01 -.456E-03 -.550E-04 -.664E-03
-.802E+00 0.167E+01 0.288E+04 0.816E+00 -.164E+01 -.287E+04 -.112E-01 -.258E-01 -.104E+01 -.264E-03 -.186E-03 -.569E-03
-.533E+00 0.125E+01 0.287E+04 0.535E+00 -.125E+01 -.287E+04 -.163E-02 0.772E-02 -.991E+00 0.758E-04 0.534E-04 -.486E-03
0.956E+00 0.928E+00 0.288E+04 -.964E+00 -.909E+00 -.288E+04 0.885E-02 -.199E-01 -.103E+01 0.843E-04 -.144E-04 -.409E-03
0.313E+00 -.211E+01 0.106E+04 -.317E+00 0.212E+01 -.106E+04 0.631E-02 -.123E-01 -.374E+00 0.325E-03 0.270E-04 -.246E-02
-.211E+01 0.416E+00 0.107E+04 0.212E+01 -.392E+00 -.107E+04 -.117E-02 -.251E-01 -.424E+00 0.417E-03 0.177E-03 -.250E-02
-.282E+01 -.283E+01 0.107E+04 0.282E+01 0.286E+01 -.107E+04 -.296E-03 -.286E-01 -.375E+00 0.414E-03 0.668E-04 -.274E-02
0.402E+01 0.664E+00 0.107E+04 -.400E+01 -.629E+00 -.107E+04 -.117E-01 -.352E-01 -.337E+00 0.361E-03 0.709E-04 -.221E-02
-.235E+00 0.147E+01 0.106E+04 0.234E+00 -.148E+01 -.106E+04 0.174E-02 0.740E-02 -.391E+00 0.338E-03 0.336E-03 -.251E-02
0.324E+01 0.433E+01 0.107E+04 -.319E+01 -.432E+01 -.107E+04 -.505E-01 -.437E-02 -.405E+00 0.357E-03 0.364E-03 -.228E-02
0.480E+00 -.183E+01 0.106E+04 -.461E+00 0.185E+01 -.106E+04 -.208E-01 -.136E-01 -.359E+00 0.534E-03 0.364E-03 -.258E-02
0.131E+01 0.256E+01 0.106E+04 -.124E+01 -.255E+01 -.106E+04 -.674E-01 -.110E-01 -.449E+00 0.513E-03 0.477E-03 -.238E-02
-.383E+01 0.513E+00 0.108E+04 0.380E+01 -.470E+00 -.108E+04 0.240E-01 -.460E-01 -.397E+00 -.364E-03 -.292E-03 -.262E-02
-.384E+00 -.599E+01 0.107E+04 0.388E+00 0.599E+01 -.107E+04 -.632E-02 0.263E-02 -.355E+00 -.267E-03 -.458E-03 -.265E-02
0.185E+01 0.708E+00 0.108E+04 -.186E+01 -.708E+00 -.108E+04 -.259E-02 -.128E-02 -.328E+00 -.413E-03 -.390E-03 -.235E-02
0.278E+01 -.534E+01 0.107E+04 -.279E+01 0.533E+01 -.107E+04 0.760E-02 0.806E-02 -.356E+00 -.470E-03 -.491E-03 -.238E-02
-.308E+01 0.400E+01 0.106E+04 0.307E+01 -.399E+01 -.106E+04 0.133E-01 -.793E-03 -.410E+00 -.430E-03 0.287E-04 -.251E-02
-.305E+00 0.685E+00 0.106E+04 0.288E+00 -.706E+00 -.106E+04 0.186E-01 0.206E-01 -.426E+00 -.528E-03 -.110E-03 -.246E-02
-.101E+01 0.573E+01 0.107E+04 0.967E+00 -.574E+01 -.107E+04 0.434E-01 0.422E-02 -.415E+00 -.440E-03 -.784E-04 -.242E-02
0.169E+00 -.283E+01 0.105E+04 -.166E+00 0.273E+01 -.105E+04 -.281E-02 0.939E-01 -.509E+00 -.345E-03 -.904E-04 -.254E-02
0.990E+01 0.176E+02 -.743E+03 -.989E+01 -.176E+02 0.743E+03 -.300E-01 0.561E-02 0.305E+00 -.361E-03 -.591E-04 -.271E-02
0.156E+02 -.555E+01 -.736E+03 -.156E+02 0.555E+01 0.735E+03 0.109E-01 -.163E-02 0.367E+00 -.353E-03 -.462E-03 -.272E-02
0.103E+02 0.962E+01 -.768E+03 -.104E+02 -.962E+01 0.767E+03 0.309E-01 -.969E-02 0.371E+00 0.526E-03 0.412E-03 -.250E-02
0.235E+01 -.362E+01 -.765E+03 -.238E+01 0.359E+01 0.765E+03 0.257E-01 0.295E-01 0.419E+00 0.671E-03 -.420E-04 -.261E-02
0.235E+01 0.144E+02 -.779E+03 -.233E+01 -.144E+02 0.779E+03 -.209E-01 0.145E-01 0.372E+00 -.258E-03 0.104E-03 -.271E-02
-.433E+01 -.557E+01 -.781E+03 0.433E+01 0.557E+01 0.781E+03 0.466E-03 0.371E-02 0.405E+00 0.570E-03 0.266E-03 -.266E-02
0.306E+01 0.618E+01 -.782E+03 -.306E+01 -.621E+01 0.782E+03 0.202E-02 0.290E-01 0.386E+00 0.462E-03 0.652E-03 -.257E-02
0.679E+01 -.614E+01 -.775E+03 -.678E+01 0.620E+01 0.775E+03 -.159E-01 -.602E-01 0.396E+00 -.235E-03 -.278E-03 -.270E-02
-.169E+02 -.707E+01 -.745E+03 0.169E+02 0.705E+01 0.745E+03 0.632E-02 0.164E-01 0.382E+00 0.246E-03 -.148E-03 -.263E-02
-.948E+01 0.149E+02 -.742E+03 0.957E+01 -.149E+02 0.742E+03 -.821E-01 0.634E-02 0.418E+00 -.533E-03 -.235E-03 -.268E-02
-.162E+01 -.884E+01 -.720E+03 0.161E+01 0.887E+01 0.720E+03 -.352E-02 -.213E-01 0.252E+00 -.558E-03 -.571E-03 -.273E-02
-.999E+01 0.601E+01 -.772E+03 0.998E+01 -.608E+01 0.771E+03 0.154E-02 0.727E-01 0.414E+00 0.370E-03 0.206E-03 -.246E-02
-.635E+01 -.168E+02 -.755E+03 0.635E+01 0.169E+02 0.754E+03 0.610E-02 -.535E-01 0.425E+00 0.217E-03 0.123E-03 -.256E-02
-.150E+01 -.170E+01 -.787E+03 0.148E+01 0.170E+01 0.787E+03 0.214E-01 -.541E-03 0.380E+00 0.310E-03 0.484E-03 -.239E-02
0.421E+01 -.198E+02 -.774E+03 -.422E+01 0.197E+02 0.774E+03 0.335E-02 0.966E-01 0.218E+00 -.549E-03 -.391E-03 -.262E-02
-.383E+01 0.643E+01 -.784E+03 0.384E+01 -.643E+01 0.784E+03 -.157E-01 -.463E-02 0.379E+00 -.515E-03 -.483E-04 -.256E-02
0.113E+02 0.577E+02 -.242E+04 -.114E+02 -.583E+02 0.242E+04 0.313E-01 0.585E+00 0.162E+01 -.415E-03 -.294E-03 -.101E-02
0.271E+02 0.603E+02 -.260E+04 -.271E+02 -.605E+02 0.260E+04 -.204E-01 0.162E+00 0.100E+01 -.989E-04 0.211E-03 -.115E-02
0.699E+02 0.549E+02 -.251E+04 -.704E+02 -.557E+02 0.250E+04 0.459E+00 0.836E+00 0.221E+01 -.160E-03 -.109E-03 -.129E-02
-.128E+02 0.665E+02 -.258E+04 0.128E+02 -.666E+02 0.258E+04 -.253E-01 0.525E-01 0.931E+00 -.365E-03 -.466E-04 -.958E-03
0.222E+02 -.831E+02 -.246E+04 -.218E+02 0.839E+02 0.246E+04 -.339E+00 -.829E+00 0.229E+01 -.440E-03 -.453E-03 -.995E-03
0.111E+02 -.245E+02 -.262E+04 -.111E+02 0.245E+02 0.262E+04 0.594E-01 -.766E-01 0.902E+00 -.388E-03 -.134E-03 -.914E-03
0.520E+02 -.269E+02 -.257E+04 -.524E+02 0.272E+02 0.257E+04 0.386E+00 -.234E+00 0.121E+01 -.131E-04 -.310E-03 -.121E-02
0.851E+01 0.839E+01 -.264E+04 -.853E+01 -.835E+01 0.264E+04 0.197E-01 -.455E-01 0.990E+00 0.272E-04 0.663E-04 -.108E-02
0.128E+02 0.175E+02 -.264E+04 -.128E+02 -.176E+02 0.264E+04 0.401E-01 0.109E+00 0.990E+00 0.346E-03 0.512E-03 -.992E-03
-.120E+01 0.124E+02 -.262E+04 0.110E+01 -.124E+02 0.262E+04 0.991E-01 0.102E-01 0.998E+00 0.519E-03 0.904E-04 -.105E-02
-.276E+02 0.186E+02 -.263E+04 0.276E+02 -.187E+02 0.263E+04 0.209E-01 0.354E-01 0.967E+00 0.120E-03 0.223E-03 -.771E-03
-.793E+02 0.235E+02 -.252E+04 0.795E+02 -.236E+02 0.252E+04 -.163E+00 0.151E+00 0.626E+00 0.603E-04 -.106E-03 -.774E-03
-.130E+02 -.233E+02 -.263E+04 0.130E+02 0.233E+02 0.263E+04 -.273E-01 -.289E-01 0.959E+00 0.336E-03 0.396E-03 -.858E-03
-.434E+02 -.822E+02 -.246E+04 0.438E+02 0.823E+02 0.246E+04 -.407E+00 -.124E+00 0.146E+00 -.193E-04 -.199E-03 -.717E-03
-.623E+01 -.525E+02 -.262E+04 0.629E+01 0.526E+02 0.262E+04 -.609E-01 -.116E+00 0.944E+00 0.281E-04 0.187E-03 -.683E-03
-.364E+02 -.285E+02 -.261E+04 0.365E+02 0.286E+02 0.261E+04 -.373E-01 -.299E-01 0.941E+00 0.482E-03 -.262E-04 -.910E-03
-.337E+02 0.437E+02 -.253E+03 0.333E+02 -.437E+02 0.252E+03 -.946E+00 0.171E+01 0.750E+00 -.158E-04 -.463E-05 0.473E-04
-.520E+02 -.427E+02 -.264E+03 0.544E+02 0.449E+02 0.261E+03 -.309E+01 -.219E+01 0.372E+01 -.127E-04 -.246E-04 0.572E-04
-.305E+02 0.305E+02 -.318E+03 0.369E+02 -.339E+02 0.321E+03 -.655E+01 0.345E+01 -.301E+01 0.337E-05 -.197E-04 0.272E-04
0.221E+02 -.905E+02 -.334E+03 -.227E+02 0.981E+02 0.337E+03 0.438E+00 -.763E+01 -.301E+01 -.367E-05 -.227E-04 0.211E-04
-.303E+02 -.123E+03 -.168E+04 0.637E+01 0.124E+03 0.169E+04 0.261E+02 -.233E+01 -.934E+01 -.435E-04 -.110E-03 0.264E-03
0.164E+03 -.671E+01 -.182E+04 -.194E+03 -.147E+02 0.179E+04 0.300E+02 0.215E+02 0.243E+02 -.420E-04 -.143E-03 0.905E-04
-.200E+03 0.282E+03 -.162E+04 0.221E+03 -.321E+03 0.161E+04 -.206E+02 0.388E+02 0.678E+01 -.104E-03 0.477E-04 0.134E-03
0.266E+03 0.201E+02 -.165E+04 -.313E+03 -.234E+02 0.165E+04 0.479E+02 0.319E+01 -.616E+01 0.416E-04 -.607E-04 0.151E-03
-.171E+03 -.163E+03 -.173E+04 0.174E+03 0.170E+03 0.174E+04 -.424E+01 -.697E+01 -.968E+01 -.716E-04 -.752E-04 0.158E-03
-----------------------------------------------------------------------------------------------
-.689E+02 -.499E+02 -.503E+01 0.171E-12 -.568E-13 0.273E-11 0.689E+02 0.499E+02 0.514E+01 -.220E-03 -.390E-03 -.107E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00200 6.36562 0.01881 0.001612 -0.002067 -0.009200
9.61874 8.76643 0.01638 0.001449 -0.001293 -0.004704
8.23230 6.36660 0.01749 0.001735 -0.000520 -0.008821
6.84450 8.76677 0.02556 0.001472 -0.001595 -0.004906
12.38738 3.96440 0.02000 0.001686 -0.000321 -0.006531
11.00376 1.56229 0.03054 0.000849 0.000233 -0.003066
9.61781 3.96420 0.02081 0.001366 -0.000695 -0.008853
2.68858 1.56536 0.02027 0.002518 0.001084 -0.006798
15.16044 8.76619 0.03116 0.002284 -0.001178 -0.003740
13.77235 6.36725 0.01626 0.002712 -0.001248 -0.003674
12.38752 8.76584 0.02348 0.002193 -0.001066 -0.002786
5.45925 6.36629 0.01523 0.002373 0.000289 -0.007898
8.23104 1.56260 0.02607 0.002118 -0.000479 -0.005980
6.84666 3.96368 0.01899 0.002366 -0.000603 -0.011255
5.45998 1.56294 0.02429 0.000093 -0.001214 -0.009020
4.07337 3.96415 0.01430 0.000698 -0.001397 -0.011255
12.38791 7.16079 2.31646 0.001866 0.000081 -0.006783
11.00334 4.75744 2.31527 0.002676 0.000014 -0.012198
9.61826 7.16387 2.31229 0.003455 0.002412 -0.011932
13.77435 4.76008 2.30688 0.001626 0.000132 -0.008236
11.00343 9.56104 2.32261 0.000744 0.001519 -0.006985
4.07644 2.36141 2.31656 -0.001406 -0.001250 -0.010383
8.23392 9.56555 2.31342 -0.001078 0.006815 -0.014482
12.39247 2.35805 2.32145 -0.001149 -0.001066 -0.011048
8.23122 4.76039 2.31032 -0.002553 -0.002679 -0.012456
6.84361 7.16079 2.31312 -0.001993 -0.000573 -0.007188
5.45841 4.75936 2.30531 -0.005927 -0.000863 -0.017594
15.16046 7.15890 2.31652 0.001389 -0.000255 -0.004158
9.61873 2.35611 2.32100 -0.001779 0.001773 -0.006681
13.77367 9.56041 2.32591 0.001322 0.000134 -0.005260
6.84550 2.35894 2.31947 -0.000138 -0.001763 -0.014357
16.54711 9.55473 2.33407 -0.000140 -0.000048 -0.005990
5.46010 3.15170 4.56831 -0.010189 -0.005673 -0.026768
4.06884 5.55297 4.55379 -0.003670 -0.000878 -0.007006
2.68313 3.15226 4.57173 -0.005256 -0.001247 -0.014509
12.38386 5.55082 4.56630 -0.001154 0.001925 -0.007688
6.84636 0.75618 4.58471 0.001476 -0.000838 -0.009190
11.00230 7.95685 4.57827 0.001092 -0.001683 -0.010898
4.07257 0.75799 4.57968 -0.001652 -0.001708 -0.011976
13.77350 7.96139 4.57610 -0.000197 0.000814 -0.004869
9.62078 5.55306 4.56266 0.005341 -0.005002 -0.021341
8.23858 3.15135 4.56834 0.003737 -0.001012 -0.016613
6.84416 5.55498 4.55502 -0.011917 0.002094 -0.021857
11.00433 3.14709 4.57688 -0.004198 0.003999 -0.005287
8.23089 7.97033 4.55979 0.000547 0.012867 -0.022636
1.29946 0.75442 4.58413 -0.001010 -0.001066 -0.010697
5.45900 7.94939 4.59051 -0.001035 -0.000942 -0.004448
9.61805 0.75233 4.58891 -0.001212 0.000558 -0.007331
6.84568 3.93602 6.83473 -0.018491 -0.006333 -0.059009
5.45618 1.54358 6.88179 -0.001594 -0.005545 -0.012765
4.05327 3.93634 6.83645 -0.002982 -0.004328 -0.009585
8.23073 1.54809 6.88658 0.000222 -0.000568 -0.013151
5.45297 6.34654 6.85056 -0.013231 -0.009296 0.015040
15.15322 8.75372 6.89004 -0.003905 0.001137 -0.010122
13.75243 6.35818 6.84072 -0.005652 -0.002301 -0.005326
12.38358 8.75548 6.88372 -0.000980 -0.002086 -0.009488
2.67964 1.54431 6.88137 -0.001880 -0.001893 -0.013054
12.37802 3.94933 6.87427 0.000078 -0.000957 -0.011916
10.99822 1.54871 6.88825 -0.000523 0.003967 -0.014783
9.62234 3.94691 6.86957 -0.007732 0.007860 -0.003877
9.61572 8.75604 6.87685 0.001723 0.009802 -0.015311
8.24456 6.37315 6.81491 0.003314 -0.089887 0.169925
6.84603 8.75535 6.88192 -0.003620 0.005544 -0.014066
11.00009 6.35310 6.87397 0.007566 -0.000027 -0.008049
8.27047 3.83120 9.54554 -1.290415 1.555126 0.507431
8.28497 5.44022 8.75606 -0.722181 -0.043268 1.093109
5.54502 4.88582 9.60156 -0.138022 0.124769 -0.006521
4.69748 6.19234 9.58861 -0.102907 -0.063114 0.086493
7.67205 4.98928 9.50222 2.063775 -1.357901 -1.940845
4.72712 5.28784 9.22068 0.219805 0.129797 0.150150
8.49403 3.27010 10.85917 0.411313 -0.471353 -0.383868
6.38830 4.40346 11.53812 0.659910 -0.049147 0.424628
7.84645 4.51161 11.39464 -1.048734 0.275482 0.552291
-----------------------------------------------------------------------------------
total drift: -0.000403 0.000194 0.000037
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.6964034891 eV
energy without entropy= -453.6950280873 energy(sigma->0) = -453.69594502
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.836
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.195 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.202 7.842
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.371 0.215 7.218 7.804
50 0.375 0.213 7.205 7.793
51 0.367 0.213 7.211 7.790
52 0.375 0.214 7.203 7.792
53 0.362 0.216 7.206 7.784
54 0.374 0.213 7.206 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.209 7.803
61 0.376 0.216 7.202 7.793
62 0.384 0.229 7.215 7.827
63 0.374 0.213 7.205 7.793
64 0.375 0.216 7.203 7.794
65 0.840 0.482 0.221 1.543
66 1.069 0.587 0.281 1.937
67 1.147 0.634 0.344 2.125
68 1.175 0.624 0.350 2.149
69 0.154 0.621 0.000 0.775
70 0.148 0.638 0.000 0.786
71 0.153 0.627 0.000 0.781
72 0.154 0.624 0.000 0.778
73 0.525 0.678 0.101 1.305
--------------------------------------------------
tot 29.05 21.14 462.15 512.34
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): 6016.506
User time (sec): 5132.708
System time (sec): 883.798
Elapsed time (sec): 6021.253
Maximum memory used (kb): 218560.
Average memory used (kb): N/A
Minor page faults: 153949
Major page faults: 0
Voluntary context switches: 3500