iterations/neb2_max2_image04_iter11_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 2024.10.02 03:03:45
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 7 2.77 11 2.77 5 2.77 19 2.80 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 2.79 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 8 2.77 13 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 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 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 23 2.77 31 2.77 24 2.77 21 2.77 20 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 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 23 2.77 44 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 26 2.77 31 2.77 27 2.77 42 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 34 2.76 43 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 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 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 29 2.77 48 2.77 21 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 2.79 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 23 2.77 29 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 43 2.77 49 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 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 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 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 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 19 2.77 42 2.77 38 2.77 44 2.77 62 2.77
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.81 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 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 42 2.76 46 2.76 24 2.77 35 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
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 34 2.77 32 2.77 45 2.77 40 2.77 53 2.77 48 2.78 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 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.77 53 2.78 51 2.79 43 2.80
62 2.80
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 49 2.78 63 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 63 2.78 53 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- 52 2.77 60 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 44 2.80 42 2.81
41 2.82
61 0.411 0.912 0.237- 62 2.76 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 0.663 0.235- 66 2.23 64 2.76 61 2.76 63 2.77 41 2.77 60 2.78 45 2.78 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
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 41 2.81
36 2.81
65 0.564 0.376 0.335- 71 0.99 73 1.90 66 2.01
66 0.465 0.564 0.305- 69 1.00 65 2.01 62 2.23
67 0.245 0.510 0.331- 70 0.98 68 1.55
68 0.101 0.645 0.330- 70 0.97 67 1.55
69 0.421 0.534 0.329- 66 1.00
70 0.151 0.552 0.317- 68 0.97 67 0.98
71 0.597 0.342 0.366- 65 0.99
72 0.349 0.457 0.398-
73 0.463 0.481 0.387- 65 1.90
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660866610 0.662960330 0.000631170
0.411070920 0.913024230 0.000553190
0.410994410 0.663079810 0.000588300
0.160842740 0.913047020 0.000875910
0.910856890 0.412889900 0.000680540
0.911146120 0.162720960 0.001043930
0.661065700 0.412871140 0.000704490
0.161004440 0.163025410 0.000670720
0.910939910 0.912995910 0.001072660
0.910669350 0.663138240 0.000554470
0.660841860 0.912963220 0.000806760
0.160899980 0.663049270 0.000512990
0.661050870 0.162748130 0.000886370
0.411150990 0.412819280 0.000635460
0.411085010 0.162768050 0.000807610
0.160981640 0.412859510 0.000468160
0.744454880 0.745792540 0.079714710
0.744696790 0.495491500 0.079689330
0.494461970 0.746129940 0.079572410
0.994530380 0.495761180 0.079387420
0.494562310 0.995792220 0.079929340
0.244691880 0.245902590 0.079702630
0.244532010 0.996258310 0.079612150
0.994972720 0.245549600 0.079877310
0.494510380 0.495793200 0.079518180
0.244374890 0.745785090 0.079622350
0.244466930 0.495690420 0.079322230
0.994643480 0.745594580 0.079736820
0.744876240 0.245396650 0.079885760
0.744486590 0.995714140 0.080048940
0.494593960 0.245667480 0.079802480
0.994949260 0.995096780 0.080333390
0.328340190 0.328222450 0.157191300
0.077821770 0.578327650 0.156740980
0.077797810 0.328289080 0.157315860
0.827896370 0.578119810 0.157154400
0.578151160 0.078758860 0.157781110
0.578035380 0.828661590 0.157562710
0.327858770 0.078903560 0.157602640
0.827730470 0.829166900 0.157500700
0.578540240 0.578317080 0.157078710
0.579002740 0.328223890 0.157249080
0.327985970 0.578543860 0.156817920
0.828516830 0.327841930 0.157567010
0.327413160 0.829965110 0.156976800
0.077906630 0.078536560 0.157761130
0.078450590 0.827834670 0.158038120
0.828332060 0.078348170 0.157935780
0.412619980 0.409853000 0.235335930
0.411761470 0.160729140 0.236832610
0.160654140 0.409859250 0.235279800
0.661766950 0.161208530 0.237030320
0.161389020 0.660747100 0.235953530
0.910887790 0.911689420 0.237134720
0.909287610 0.662146980 0.235440640
0.661003500 0.911855260 0.236911290
0.161272220 0.160787940 0.236818320
0.910751680 0.411288720 0.236582420
0.911287440 0.161342790 0.237059010
0.661970620 0.411230040 0.236717380
0.411327790 0.911914650 0.236666390
0.412149550 0.662843990 0.235170510
0.161560380 0.911810190 0.236841140
0.661353810 0.661646950 0.236599730
0.563883100 0.376048180 0.334781390
0.465369990 0.564120270 0.304539440
0.244860540 0.510138670 0.330530140
0.100549910 0.645176690 0.330383640
0.421191680 0.534349580 0.328510120
0.150921390 0.551761810 0.317466770
0.596511170 0.341788010 0.366390460
0.349298170 0.456818070 0.398093370
0.463481970 0.480726420 0.387189930
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
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 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)
0.66086661 0.66296033 0.00063117
0.41107092 0.91302423 0.00055319
0.41099441 0.66307981 0.00058830
0.16084274 0.91304702 0.00087591
0.91085689 0.41288990 0.00068054
0.91114612 0.16272096 0.00104393
0.66106570 0.41287114 0.00070449
0.16100444 0.16302541 0.00067072
0.91093991 0.91299591 0.00107266
0.91066935 0.66313824 0.00055447
0.66084186 0.91296322 0.00080676
0.16089998 0.66304927 0.00051299
0.66105087 0.16274813 0.00088637
0.41115099 0.41281928 0.00063546
0.41108501 0.16276805 0.00080761
0.16098164 0.41285951 0.00046816
0.74445488 0.74579254 0.07971471
0.74469679 0.49549150 0.07968933
0.49446197 0.74612994 0.07957241
0.99453038 0.49576118 0.07938742
0.49456231 0.99579222 0.07992934
0.24469188 0.24590259 0.07970263
0.24453201 0.99625831 0.07961215
0.99497272 0.24554960 0.07987731
0.49451038 0.49579320 0.07951818
0.24437489 0.74578509 0.07962235
0.24446693 0.49569042 0.07932223
0.99464348 0.74559458 0.07973682
0.74487624 0.24539665 0.07988576
0.74448659 0.99571414 0.08004894
0.49459396 0.24566748 0.07980248
0.99494926 0.99509678 0.08033339
0.32834019 0.32822245 0.15719130
0.07782177 0.57832765 0.15674098
0.07779781 0.32828908 0.15731586
0.82789637 0.57811981 0.15715440
0.57815116 0.07875886 0.15778111
0.57803538 0.82866159 0.15756271
0.32785877 0.07890356 0.15760264
0.82773047 0.82916690 0.15750070
0.57854024 0.57831708 0.15707871
0.57900274 0.32822389 0.15724908
0.32798597 0.57854386 0.15681792
0.82851683 0.32784193 0.15756701
0.32741316 0.82996511 0.15697680
0.07790663 0.07853656 0.15776113
0.07845059 0.82783467 0.15803812
0.82833206 0.07834817 0.15793578
0.41261998 0.40985300 0.23533593
0.41176147 0.16072914 0.23683261
0.16065414 0.40985925 0.23527980
0.66176695 0.16120853 0.23703032
0.16138902 0.66074710 0.23595353
0.91088779 0.91168942 0.23713472
0.90928761 0.66214698 0.23544064
0.66100350 0.91185526 0.23691129
0.16127222 0.16078794 0.23681832
0.91075168 0.41128872 0.23658242
0.91128744 0.16134279 0.23705901
0.66197062 0.41123004 0.23671738
0.41132779 0.91191465 0.23666639
0.41214955 0.66284399 0.23517051
0.16156038 0.91181019 0.23684114
0.66135381 0.66164695 0.23659973
0.56388310 0.37604818 0.33478139
0.46536999 0.56412027 0.30453944
0.24486054 0.51013867 0.33053014
0.10054991 0.64517669 0.33038364
0.42119168 0.53434958 0.32851012
0.15092139 0.55176181 0.31746677
0.59651117 0.34178801 0.36639046
0.34929817 0.45681807 0.39809337
0.46348197 0.48072642 0.38718993
position of ions in cartesian coordinates (Angst):
11.00204810 6.36543767 0.01833701
9.61880503 8.76643529 0.01607150
8.23240261 6.36658487 0.01709153
6.84467684 8.76665411 0.02544730
12.38741236 3.96437736 0.01977133
11.00382025 1.56237120 0.03032868
9.61789870 3.96419724 0.02046713
2.68876300 1.56529439 0.01948603
15.16064499 8.76616337 0.03116336
13.77257205 6.36714588 0.01610869
12.38765198 8.76584950 0.02343832
5.45946166 6.36629163 0.01490360
8.23119012 1.56263208 0.02575119
6.84683210 3.96369930 0.01846165
5.45995433 1.56282334 0.02346302
4.07345283 3.96408557 0.01360118
12.38795893 7.16075415 2.31590462
11.00310990 4.75747962 2.31516727
9.61818318 7.16399370 2.31177046
13.77448460 4.76006897 2.30639605
11.00328577 9.56113515 2.32214014
4.07602261 2.36104264 2.31555366
8.23380886 9.56561033 2.31292500
12.39235363 2.35765340 2.32062854
8.23099093 4.76037641 2.31019495
6.84358135 7.16068261 2.31322134
5.45821473 4.75938956 2.30450213
15.16067726 7.15885342 2.31654697
9.61871138 2.35618484 2.32087403
13.77373815 9.56038546 2.32561480
6.84535838 2.35878523 2.31845455
16.54717015 9.55445786 2.33387876
5.45975892 3.15143977 4.56678645
4.06873196 5.55283392 4.55370357
2.68239024 3.15207952 4.57040522
12.38358105 5.55083834 4.56571441
6.84649918 0.75620605 4.58392185
11.00226312 7.95642434 4.57757680
4.07233490 0.75759540 4.57873687
13.77340849 7.96127609 4.57577526
9.62008841 5.55273244 4.56351544
8.23883724 3.15145359 4.56846510
6.84347570 5.55490987 4.55593886
11.00305735 3.14778619 4.57770173
8.23086591 7.96894013 4.56055471
1.29910635 0.75407163 4.58334138
5.45883308 7.94848463 4.59138861
9.61795288 0.75226280 4.58841539
6.84667522 3.93521846 6.83707645
5.45615158 1.54324667 6.88055862
4.05319008 3.93527847 6.83544574
8.23059453 1.54784955 6.88630257
5.45212164 6.34418727 6.85501922
15.15282468 8.75361906 6.88933564
13.75175784 6.35762826 6.84011853
12.38330215 8.75521138 6.88284446
2.67932855 1.54381124 6.88014346
12.37736985 3.94900357 6.87328999
10.99774724 1.54913865 6.88713608
9.61883410 3.94844016 6.87721091
9.61550202 8.75578161 6.87572953
8.24390228 6.36432063 6.83227060
6.84577694 8.75477864 6.88080643
11.00016898 6.35282721 6.87379289
8.33631884 3.61064025 9.72620695
8.28668200 5.41642125 8.84760535
5.54267178 4.89811496 9.60269789
4.69129080 6.19468741 9.59844171
7.63184924 5.13057689 9.54401143
4.73191368 5.29776105 9.22317547
8.50814345 3.28168998 10.64452668
6.40498119 4.38615528 11.56557270
7.80346016 4.61571217 11.24880146
--------------------------------------------------------------------------------------------------------
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 4615 (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) : 0.4228542E+04 (-0.2538759E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000343 electrons x Angstroem
Tr[quadrupol] -14373.993735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959416
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404330.08802623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99534095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00312865
eigenvalues EBANDS = 2473.79782075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.54222704 eV
energy without entropy = 4228.54535570 energy(sigma->0) = 4228.54326993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4330917E+04 (-0.3929583E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000343 electrons x Angstroem
Tr[quadrupol] -14373.993735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959416
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404330.08802623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99534095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00123414
eigenvalues EBANDS = -1857.12307589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.37430680 eV
energy without entropy = -102.37554094 energy(sigma->0) = -102.37471818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3235428E+03 (-0.3029044E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000343 electrons x Angstroem
Tr[quadrupol] -14373.993735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959416
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404330.08802623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99534095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00708816
eigenvalues EBANDS = -2180.67176581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.91714270 eV
energy without entropy = -425.92423086 energy(sigma->0) = -425.91950542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.8587272E+01 (-0.8480334E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000343 electrons x Angstroem
Tr[quadrupol] -14373.993735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959416
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404330.08802623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99534095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00997973
eigenvalues EBANDS = -2189.26192909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.50441441 eV
energy without entropy = -434.51439414 energy(sigma->0) = -434.50774099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2901991E+00 (-0.2893608E+00)
number of electron 674.0000009 magnetization 69.7827711
augmentation part 188.7180488 magnetization 54.6590804
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000343 electrons x Angstroem
Tr[quadrupol] -14373.993735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98920E+01 rms(broyden)= 0.98916E+01
rms(prec ) = 0.99605E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959416
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404330.08802623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99534095
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01029244
eigenvalues EBANDS = -2189.55244094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79461355 eV
energy without entropy = -434.80490599 energy(sigma->0) = -434.79804437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9685
total energy-change (2. order) : 0.5724372E+02 (-0.1147945E+02)
number of electron 674.0000010 magnetization 66.5602137
augmentation part 198.5288071 magnetization 47.9297072
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.117910 electrons x Angstroem
Tr[quadrupol] -14365.041444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 0.662573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67796E+01 rms(broyden)= 0.67794E+01
rms(prec ) = 0.69937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
1.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31448464
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403607.76369976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.49254243
PAW double counting = 52019.25070075 -50310.42261362
entropy T*S EENTRO = 0.00130328
eigenvalues EBANDS = -2773.75231263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.55089255 eV
energy without entropy = -377.55219583 energy(sigma->0) = -377.55132698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.1466818E+03 (-0.1814110E+02)
number of electron 674.0000010 magnetization 63.7200183
augmentation part 193.5240233 magnetization 52.5471929
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.278271 electrons x Angstroem
Tr[quadrupol] -14386.036542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.151848 eV
added-field ion interaction -39.992174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94640E+01 rms(broyden)= 0.94638E+01
rms(prec ) = 0.10990E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
1.3733 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.50829617
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404390.67162606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.47280275
PAW double counting = 56974.33557181 -55310.44258266
entropy T*S EENTRO = -0.01126364
eigenvalues EBANDS = -2037.75263205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524.23273132 eV
energy without entropy = -524.22146768 energy(sigma->0) = -524.22897677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.7429028E+02 (-0.8286130E+01)
number of electron 674.0000010 magnetization 62.3102234
augmentation part 199.4820968 magnetization 49.0220788
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.263822 electrons x Angstroem
Tr[quadrupol] -14379.287814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.149928 eV
added-field ion interaction 66.756001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67364E+01 rms(broyden)= 0.67358E+01
rms(prec ) = 0.85192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7922
1.6465 0.4887 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.25839105
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403867.52702496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.28481075
PAW double counting = 59962.29987798 -58331.99537441
entropy T*S EENTRO = -0.00711031
eigenvalues EBANDS = -2564.58472378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.94245132 eV
energy without entropy = -449.93534101 energy(sigma->0) = -449.94008121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) : 0.4673150E+01 (-0.4225623E+01)
number of electron 674.0000010 magnetization 60.1550727
augmentation part 200.3079201 magnetization 48.5963912
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.115594 electrons x Angstroem
Tr[quadrupol] -14367.808929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.130937 eV
added-field ion interaction -56.072912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66795E+01 rms(broyden)= 0.66790E+01
rms(prec ) = 0.93192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7961
2.0399 0.7174 0.3002 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.44846928
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403674.24090960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.58934646
PAW double counting = 60853.12814982 -59231.97097850
entropy T*S EENTRO = -0.01260580
eigenvalues EBANDS = -2621.53947492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26930091 eV
energy without entropy = -445.25669511 energy(sigma->0) = -445.26509898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10436
total energy-change (2. order) : 0.4977600E+02 (-0.4343826E+01)
number of electron 674.0000010 magnetization 58.0151992
augmentation part 201.2711442 magnetization 40.1401648
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.038202 electrons x Angstroem
Tr[quadrupol] -14380.365546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031533 eV
added-field ion interaction 24.419501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43611E+01 rms(broyden)= 0.43608E+01
rms(prec ) = 0.51896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7506
2.2474 0.7751 0.3620 0.2618 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.04028628
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403901.12793103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.09040265
PAW double counting = 61775.04112626 -60161.68991751
entropy T*S EENTRO = 0.00700027
eigenvalues EBANDS = -2418.18296559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.49329631 eV
energy without entropy = -395.50029658 energy(sigma->0) = -395.49562973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9615
total energy-change (2. order) : 0.1871368E+02 (-0.7810288E+00)
number of electron 674.0000010 magnetization 57.0034057
augmentation part 201.0071550 magnetization 41.6615058
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.112381 electrons x Angstroem
Tr[quadrupol] -14380.578109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction 2.308006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26601E+01 rms(broyden)= 0.26600E+01
rms(prec ) = 0.30006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
1.9541 0.8161 0.8161 0.2876 0.2876 0.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.95995443
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403966.29144324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.43473381
PAW double counting = 62345.64568237 -60735.53275670
entropy T*S EENTRO = 0.00779729
eigenvalues EBANDS = -2309.33228714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.77961682 eV
energy without entropy = -376.78741411 energy(sigma->0) = -376.78221592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) : 0.2010924E+01 (-0.5270857E+00)
number of electron 674.0000010 magnetization 56.0235521
augmentation part 201.0327459 magnetization 40.7037273
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.056106 electrons x Angstroem
Tr[quadrupol] -14378.415098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction 0.315274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20881E+01 rms(broyden)= 0.20880E+01
rms(prec ) = 0.24015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6688
1.8810 0.8805 0.8805 0.3986 0.2658 0.2658 0.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96750076
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403929.26600794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65896932
PAW double counting = 61708.78630334 -60089.90835074
entropy T*S EENTRO = -0.00882293
eigenvalues EBANDS = -2352.32698686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.76869270 eV
energy without entropy = -374.75986977 energy(sigma->0) = -374.76575172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10134
total energy-change (2. order) :-0.9507517E-02 (-0.2150480E+00)
number of electron 674.0000010 magnetization 54.6784868
augmentation part 200.8725236 magnetization 38.5924578
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.094408 electrons x Angstroem
Tr[quadrupol] -14377.922094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction -0.812183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13170E+01 rms(broyden)= 0.13169E+01
rms(prec ) = 0.13839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
1.9612 0.9224 0.9224 0.6372 0.2794 0.2794 0.1090 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83987491
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403923.43832176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.62525780
PAW double counting = 61644.80319861 -60024.35700576
entropy T*S EENTRO = -0.00187820
eigenvalues EBANDS = -2356.57802818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.77820022 eV
energy without entropy = -374.77632202 energy(sigma->0) = -374.77757415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10213
total energy-change (2. order) :-0.2720507E+01 (-0.1059369E+00)
number of electron 674.0000010 magnetization 53.0215874
augmentation part 200.8517989 magnetization 36.8249643
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.273780 electrons x Angstroem
Tr[quadrupol] -14377.929739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002193 eV
added-field ion interaction -3.172153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11467E+01 rms(broyden)= 0.11467E+01
rms(prec ) = 0.12455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
1.9989 0.9867 0.9867 0.6252 0.1091 0.3125 0.3125 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47797237
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403932.98724732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.20566134
PAW double counting = 61785.67832325 -60166.18506067
entropy T*S EENTRO = -0.01508765
eigenvalues EBANDS = -2344.00197094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.49870726 eV
energy without entropy = -377.48361961 energy(sigma->0) = -377.49367805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) :-0.4595793E+01 (-0.1092519E+00)
number of electron 674.0000010 magnetization 50.4011918
augmentation part 200.7492303 magnetization 34.0885613
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.285773 electrons x Angstroem
Tr[quadrupol] -14378.213617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002389 eV
added-field ion interaction -4.163753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11226E+01 rms(broyden)= 0.11225E+01
rms(prec ) = 0.12663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6846
2.0149 1.1436 1.1436 0.6359 0.6359 0.4060 0.2757 0.2757 0.1090 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48617659
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403952.72043524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.47830048
PAW double counting = 61835.29661500 -60215.56648165
entropy T*S EENTRO = 0.00135255
eigenvalues EBANDS = -2325.39873047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.09450038 eV
energy without entropy = -382.09585293 energy(sigma->0) = -382.09495123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11561
total energy-change (2. order) :-0.5924039E+01 (-0.2484690E+00)
number of electron 674.0000010 magnetization 47.4812560
augmentation part 200.4179425 magnetization 31.9686192
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.108959 electrons x Angstroem
Tr[quadrupol] -14379.051279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction -1.587549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96406E+00 rms(broyden)= 0.96403E+00
rms(prec ) = 0.10118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
2.0273 1.3886 1.3886 0.9712 0.5781 0.5781 0.1090 0.2807 0.2807 0.2323
0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.06442208
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403988.58556933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.06772305
PAW double counting = 61776.95475836 -60155.47155476
entropy T*S EENTRO = 0.00187150
eigenvalues EBANDS = -2296.37889264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.01853938 eV
energy without entropy = -388.02041088 energy(sigma->0) = -388.01916322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11133
total energy-change (2. order) :-0.4962781E+01 (-0.1390150E+00)
number of electron 674.0000010 magnetization 45.9118702
augmentation part 200.2138707 magnetization 31.0860112
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.001478 electrons x Angstroem
Tr[quadrupol] -14379.620490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.021535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80636E+00 rms(broyden)= 0.80634E+00
rms(prec ) = 0.85715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
2.0325 1.4150 1.4150 1.0470 0.5422 0.5422 0.4633 0.1090 0.2782 0.2782
0.2394 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67385355
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404014.10052083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.98554041
PAW double counting = 61709.82551662 -60086.93784176
entropy T*S EENTRO = -0.00166174
eigenvalues EBANDS = -2275.75490895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.98132034 eV
energy without entropy = -392.97965860 energy(sigma->0) = -392.98076643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) :-0.1170413E+01 (-0.3451053E-01)
number of electron 674.0000010 magnetization 43.2127717
augmentation part 200.1681890 magnetization 28.6920713
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.037864 electrons x Angstroem
Tr[quadrupol] -14379.667599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -0.551677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69322E+00 rms(broyden)= 0.69321E+00
rms(prec ) = 0.72010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7355
2.0310 2.0310 1.0138 1.0138 0.7571 0.7571 0.5779 0.1090 0.2786 0.2786
0.2827 0.2288 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10059966
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404018.10819520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.40757405
PAW double counting = 61678.92159885 -60055.59092012
entropy T*S EENTRO = -0.00289603
eigenvalues EBANDS = -2272.20819646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.15173289 eV
energy without entropy = -394.14883686 energy(sigma->0) = -394.15076755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.2912948E+01 (-0.7149522E-01)
number of electron 674.0000010 magnetization 41.0701506
augmentation part 200.1606154 magnetization 27.4269567
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.092823 electrons x Angstroem
Tr[quadrupol] -14379.684507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction -0.798546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63811E+00 rms(broyden)= 0.63810E+00
rms(prec ) = 0.67251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7346
2.1946 2.1946 0.9401 0.9401 0.8630 0.8630 0.5532 0.3840 0.1090 0.2804
0.2804 0.2554 0.2045 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85352052
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404018.65243965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.57681002
PAW double counting = 61594.53028958 -59970.22009956
entropy T*S EENTRO = -0.00790071
eigenvalues EBANDS = -2273.47356386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.06468130 eV
energy without entropy = -397.05678059 energy(sigma->0) = -397.06204773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11281
total energy-change (2. order) :-0.2194310E+01 (-0.4830364E-01)
number of electron 674.0000010 magnetization 40.1825444
augmentation part 200.1489663 magnetization 27.4071054
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.130826 electrons x Angstroem
Tr[quadrupol] -14379.744293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction -4.638505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58530E+00 rms(broyden)= 0.58529E+00
rms(prec ) = 0.61053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
2.1902 2.1902 0.9685 0.9685 0.8946 0.8946 0.4662 0.4662 0.1090 0.2834
0.2834 0.2519 0.2519 0.2153 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.01331252
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404020.67020467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.04033016
PAW double counting = 61545.23164575 -59920.37778270
entropy T*S EENTRO = -0.01807497
eigenvalues EBANDS = -2268.80691943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.25899098 eV
energy without entropy = -399.24091601 energy(sigma->0) = -399.25296599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10546
total energy-change (2. order) :-0.7619162E+00 (-0.9217902E-02)
number of electron 674.0000010 magnetization 37.3597369
augmentation part 200.1450646 magnetization 24.9948179
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.137140 electrons x Angstroem
Tr[quadrupol] -14379.850071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -6.499064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55832E+00 rms(broyden)= 0.55832E+00
rms(prec ) = 0.57386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7716
2.4246 2.1357 1.2143 1.2143 1.0146 1.0146 0.5807 0.5499 0.5499 0.1090
0.2794 0.2794 0.3112 0.2482 0.2038 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.15270406
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404022.08350560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.40932262
PAW double counting = 61545.55933842 -59920.76995563
entropy T*S EENTRO = -0.02200034
eigenvalues EBANDS = -2265.59551310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.02090721 eV
energy without entropy = -399.99890688 energy(sigma->0) = -400.01357377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12243
total energy-change (2. order) :-0.2349859E+01 (-0.5603742E-01)
number of electron 674.0000010 magnetization 32.2285483
augmentation part 200.1179697 magnetization 21.0749579
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.132096 electrons x Angstroem
Tr[quadrupol] -14380.298504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000510 eV
added-field ion interaction -6.259991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53518E+00 rms(broyden)= 0.53517E+00
rms(prec ) = 0.54748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8393
3.6200 2.0044 1.4305 1.4305 0.9614 0.9614 0.6905 0.6137 0.6137 0.1090
0.3499 0.2798 0.2798 0.2666 0.2402 0.2032 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.39181665
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404027.58801265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.50486327
PAW double counting = 61556.55524585 -59932.17410508
entropy T*S EENTRO = -0.01895380
eigenvalues EBANDS = -2260.37032303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.37076645 eV
energy without entropy = -402.35181265 energy(sigma->0) = -402.36444852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13820
total energy-change (2. order) :-0.3770325E+01 (-0.1481512E+00)
number of electron 674.0000010 magnetization 26.8899018
augmentation part 200.0496662 magnetization 17.6545124
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.154572 electrons x Angstroem
Tr[quadrupol] -14380.694775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000699 eV
added-field ion interaction -7.325150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54240E+00 rms(broyden)= 0.54239E+00
rms(prec ) = 0.57522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9354
5.4140 2.0947 1.5236 1.5236 0.9255 0.9255 0.7627 0.6519 0.6519 0.4769
0.1090 0.2791 0.2791 0.3204 0.2527 0.2330 0.2044 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.32646974
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404028.75194290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.52539695
PAW double counting = 61518.47550071 -59894.34768279
entropy T*S EENTRO = -0.01554714
eigenvalues EBANDS = -2258.68198863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.14109171 eV
energy without entropy = -406.12554458 energy(sigma->0) = -406.13590933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13905
total energy-change (2. order) :-0.3490982E+01 (-0.1311876E+00)
number of electron 674.0000010 magnetization 22.2607719
augmentation part 199.9879241 magnetization 15.2498709
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.188178 electrons x Angstroem
Tr[quadrupol] -14380.806821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001036 eV
added-field ion interaction -8.356301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64070E+00 rms(broyden)= 0.64069E+00
rms(prec ) = 0.69892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9922
6.9920 2.1029 1.5858 1.5858 0.9572 0.9572 0.6720 0.6720 0.6926 0.4853
0.1090 0.3514 0.2796 0.2796 0.2586 0.2586 0.2152 0.2042 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.29498181
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404017.36332662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64396813
PAW double counting = 61434.86468826 -59810.67621356
entropy T*S EENTRO = -0.02644928
eigenvalues EBANDS = -2269.69842528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63207418 eV
energy without entropy = -409.60562490 energy(sigma->0) = -409.62325775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12960
total energy-change (2. order) :-0.1757790E+01 (-0.7107920E-01)
number of electron 674.0000010 magnetization 21.1760166
augmentation part 199.9891787 magnetization 16.2670431
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.208621 electrons x Angstroem
Tr[quadrupol] -14380.868833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001273 eV
added-field ion interaction -8.019178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61183E+00 rms(broyden)= 0.61182E+00
rms(prec ) = 0.65841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9534
7.1211 2.0980 1.5975 1.5975 0.9677 0.9677 0.6827 0.6827 0.6683 0.4305
0.3692 0.1090 0.2798 0.2798 0.2607 0.2607 0.2162 0.2047 0.1965 0.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.63186758
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404002.95629239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99945459
PAW double counting = 61378.45360812 -59754.50728259
entropy T*S EENTRO = -0.02642631
eigenvalues EBANDS = -2284.31349596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38986459 eV
energy without entropy = -411.36343828 energy(sigma->0) = -411.38105582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.5846847E+00 (-0.4246642E-02)
number of electron 674.0000010 magnetization 22.3194620
augmentation part 199.9847531 magnetization 17.9952751
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.210761 electrons x Angstroem
Tr[quadrupol] -14380.882459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001300 eV
added-field ion interaction -7.472626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61386E+00 rms(broyden)= 0.61386E+00
rms(prec ) = 0.65772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9380
6.9941 2.0931 1.5552 1.5552 0.9428 0.9428 0.5933 0.6568 0.6568 0.6648
0.4915 0.4915 0.1090 0.2800 0.2800 0.3062 0.2602 0.2362 0.2038 0.2114
0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.17839245
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403998.82380247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39486391
PAW double counting = 61372.36999012 -59748.58400851
entropy T*S EENTRO = -0.02232262
eigenvalues EBANDS = -2288.81636453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97454929 eV
energy without entropy = -411.95222667 energy(sigma->0) = -411.96710842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) : 0.1931409E+00 (-0.2509874E-02)
number of electron 674.0000010 magnetization 24.4508124
augmentation part 199.9933496 magnetization 19.4161485
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.205170 electrons x Angstroem
Tr[quadrupol] -14380.977159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001231 eV
added-field ion interaction -6.662253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57629E+00 rms(broyden)= 0.57629E+00
rms(prec ) = 0.61439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9586
6.8007 1.7388 2.0615 1.5253 1.5253 0.9381 0.9381 0.6818 0.6818 0.6459
0.5689 0.5689 0.1090 0.2793 0.2793 0.3460 0.3131 0.2537 0.2416 0.2040
0.2114 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.98883398
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404003.85790246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.59819052
PAW double counting = 61382.45892983 -59758.54919490
entropy T*S EENTRO = -0.02861004
eigenvalues EBANDS = -2284.72035765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.78140836 eV
energy without entropy = -411.75279831 energy(sigma->0) = -411.77187168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11093
total energy-change (2. order) : 0.2324692E+00 (-0.5132874E-02)
number of electron 674.0000010 magnetization 27.2938837
augmentation part 199.9934196 magnetization 20.9782592
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.202337 electrons x Angstroem
Tr[quadrupol] -14381.072610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001198 eV
added-field ion interaction -6.570248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54097E+00 rms(broyden)= 0.54096E+00
rms(prec ) = 0.57610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9841
6.6395 3.0009 2.0267 1.5135 1.5135 0.9618 0.9618 0.6959 0.6959 0.6425
0.6425 0.6507 0.3987 0.1090 0.2794 0.2794 0.3162 0.2529 0.2448 0.2039
0.2185 0.2102 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.08087248
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404010.49688254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90976039
PAW double counting = 61413.28181757 -59789.46147759
entropy T*S EENTRO = -0.02879017
eigenvalues EBANDS = -2278.16294167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.54893918 eV
energy without entropy = -411.52014900 energy(sigma->0) = -411.53934245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11211
total energy-change (2. order) : 0.8166853E-01 (-0.5886844E-02)
number of electron 674.0000010 magnetization 32.8417089
augmentation part 200.0015365 magnetization 24.9772511
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.206934 electrons x Angstroem
Tr[quadrupol] -14381.071964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001253 eV
added-field ion interaction -7.336936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50069E+00 rms(broyden)= 0.50068E+00
rms(prec ) = 0.53302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
6.5403 5.9534 1.9680 1.5243 1.5243 1.0871 1.0871 0.7506 0.7506 0.6637
0.6637 0.6381 0.5268 0.1090 0.3567 0.2796 0.2796 0.3043 0.2570 0.2402
0.2115 0.2039 0.1807 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.31412985
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404014.07769190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.14002244
PAW double counting = 61456.42046702 -59832.98999115
entropy T*S EENTRO = -0.01856824
eigenvalues EBANDS = -2273.58434102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46727064 eV
energy without entropy = -411.44870241 energy(sigma->0) = -411.46108123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13893
total energy-change (2. order) : 0.2414477E+00 (-0.2189937E-01)
number of electron 674.0000010 magnetization 34.1539357
augmentation part 200.0494288 magnetization 24.3192032
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.212747 electrons x Angstroem
Tr[quadrupol] -14380.983199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001324 eV
added-field ion interaction -7.543019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62511E+00 rms(broyden)= 0.62510E+00
rms(prec ) = 0.64477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
6.5263 6.0395 1.9668 1.5261 1.5261 1.0876 1.0876 0.7506 0.7506 0.6636
0.6636 0.6365 0.5269 0.1090 0.3571 0.2796 0.2796 0.3043 0.2570 0.2402
0.2115 0.2039 0.1808 0.1747 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.10797506
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404008.41137629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.80512549
PAW double counting = 61519.81450135 -59897.41267818
entropy T*S EENTRO = -0.00714515
eigenvalues EBANDS = -2278.45092756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22582293 eV
energy without entropy = -411.21867778 energy(sigma->0) = -411.22344121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10244
total energy-change (2. order) : 0.1089941E+00 (-0.1050777E-02)
number of electron 674.0000010 magnetization 22.3396704
augmentation part 200.0543188 magnetization 12.2597119
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.216169 electrons x Angstroem
Tr[quadrupol] -14381.000607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001367 eV
added-field ion interaction -7.664350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68059E+00 rms(broyden)= 0.68059E+00
rms(prec ) = 0.69928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0238
8.2775 1.9839 1.9839 2.0103 1.5336 1.5336 1.1412 1.1412 0.7387 0.7387
0.7081 0.6727 0.6727 0.5752 0.1090 0.3851 0.2795 0.2795 0.3134 0.2786
0.2536 0.2401 0.2113 0.2040 0.1778 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.98660105
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -404009.35686808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.00298873
PAW double counting = 61534.14898604 -59911.88005289
entropy T*S EENTRO = -0.00423285
eigenvalues EBANDS = -2277.34295320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11682884 eV
energy without entropy = -411.11259599 energy(sigma->0) = -411.11541789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15961
total energy-change (2. order) :-0.1609637E+01 (-0.6288855E-01)
number of electron 674.0000010 magnetization 14.7646501
augmentation part 200.0823620 magnetization 8.7222106
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.184188 electrons x Angstroem
Tr[quadrupol] -14380.410298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000992 eV
added-field ion interaction -6.530461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51071E+00 rms(broyden)= 0.51068E+00
rms(prec ) = 0.51834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
12.1260 2.3166 2.3166 2.0130 1.5925 1.5925 1.2414 1.2414 0.7524 0.7524
0.6615 0.6615 0.6419 0.6419 0.4880 0.1090 0.3498 0.2795 0.2795 0.3081
0.2606 0.2606 0.2398 0.2114 0.2040 0.1782 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.12086473
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403970.75391984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75225356
PAW double counting = 61394.88580765 -59772.18676332
entropy T*S EENTRO = -0.03104107
eigenvalues EBANDS = -2316.84237038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72646630 eV
energy without entropy = -412.69542524 energy(sigma->0) = -412.71611928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15330
total energy-change (2. order) :-0.3931513E-01 (-0.2636127E-01)
number of electron 674.0000010 magnetization 8.4058634
augmentation part 200.0895919 magnetization 5.8907076
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.148852 electrons x Angstroem
Tr[quadrupol] -14379.862197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000648 eV
added-field ion interaction -5.277592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59059E+00 rms(broyden)= 0.59057E+00
rms(prec ) = 0.59983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
15.2468 2.3360 2.3360 2.0271 1.6196 1.6196 1.2621 1.2621 0.7487 0.7487
0.7050 0.7050 0.6004 0.6004 0.4898 0.1090 0.3549 0.2795 0.2795 0.3176
0.2900 0.2603 0.2384 0.2040 0.2115 0.2198 0.1779 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.37407851
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403938.27335132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40413631
PAW double counting = 61338.08500269 -59715.63776602
entropy T*S EENTRO = -0.00662176
eigenvalues EBANDS = -2350.03996220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76578143 eV
energy without entropy = -412.75915967 energy(sigma->0) = -412.76357418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14388
total energy-change (2. order) :-0.1020282E+01 (-0.1591152E-01)
number of electron 674.0000010 magnetization 5.2054364
augmentation part 200.1096422 magnetization 4.0291577
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.118231 electrons x Angstroem
Tr[quadrupol] -14379.402695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000409 eV
added-field ion interaction -2.428153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37138E+00 rms(broyden)= 0.37137E+00
rms(prec ) = 0.37856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
16.3637 2.3293 2.3293 2.0392 1.6313 1.6313 1.2530 1.2530 0.7406 0.7406
0.7141 0.7141 0.5770 0.5770 0.4789 0.1090 0.3607 0.3607 0.2796 0.2796
0.3026 0.2624 0.2040 0.2115 0.2352 0.2352 0.1774 0.1741 0.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22375639
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403915.44944689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23568546
PAW double counting = 61301.41837919 -59679.08635425
entropy T*S EENTRO = 0.01767566
eigenvalues EBANDS = -2375.47446176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78606385 eV
energy without entropy = -413.80373952 energy(sigma->0) = -413.79195574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11598
total energy-change (2. order) :-0.4362184E+00 (-0.3543458E-02)
number of electron 674.0000010 magnetization 5.0710213
augmentation part 200.1229537 magnetization 4.2667458
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.110806 electrons x Angstroem
Tr[quadrupol] -14379.097433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000359 eV
added-field ion interaction -2.606257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24957E+00 rms(broyden)= 0.24957E+00
rms(prec ) = 0.25492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
16.3608 2.3428 2.3428 2.0370 1.6312 1.6312 1.2503 1.2503 0.7373 0.7373
0.7113 0.7113 0.5780 0.5780 0.4907 0.1090 0.2233 0.2233 0.3512 0.2795
0.2795 0.3201 0.2913 0.2613 0.2389 0.2114 0.2039 0.1742 0.1774 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04570226
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403903.58231386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73866814
PAW double counting = 61288.11456451 -59665.78953531
entropy T*S EENTRO = 0.00805738
eigenvalues EBANDS = -2387.08612773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22228225 eV
energy without entropy = -414.23033963 energy(sigma->0) = -414.22496804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) :-0.2046894E-02 (-0.3075906E-03)
number of electron 674.0000010 magnetization 4.9243724
augmentation part 200.1237664 magnetization 4.1603668
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.109836 electrons x Angstroem
Tr[quadrupol] -14379.032268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction -2.583451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23607E+00 rms(broyden)= 0.23607E+00
rms(prec ) = 0.24151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
17.9307 2.4796 2.4796 1.7829 1.7829 1.7814 1.2571 1.2571 0.9489 0.9489
0.6887 0.6887 0.7148 0.7148 0.6104 0.6104 0.5097 0.1090 0.3715 0.2795
0.2795 0.3328 0.3058 0.2584 0.2544 0.2402 0.2114 0.2040 0.1781 0.1739
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06851489
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403901.38178281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73036250
PAW double counting = 61293.22390513 -59670.92685197
entropy T*S EENTRO = 0.00707187
eigenvalues EBANDS = -2389.27425110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22432914 eV
energy without entropy = -414.23140102 energy(sigma->0) = -414.22668644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13665
total energy-change (2. order) :-0.4730623E+00 (-0.3054125E-02)
number of electron 674.0000010 magnetization 3.0338889
augmentation part 200.1588926 magnetization 2.3771654
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.082840 electrons x Angstroem
Tr[quadrupol] -14378.474413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -0.712663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17605E+00 rms(broyden)= 0.17605E+00
rms(prec ) = 0.18189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
20.2426 2.2168 2.2168 2.1426 2.1426 1.4257 1.4257 1.5115 1.0110 1.0110
0.6957 0.6957 0.6608 0.6608 0.6026 0.6026 0.5310 0.5310 0.1090 0.3593
0.2795 0.2795 0.3115 0.2907 0.2548 0.2548 0.2400 0.2114 0.2040 0.1781
0.1739 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93945480
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403877.43291616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08611605
PAW double counting = 61357.54356528 -59735.98119619
entropy T*S EENTRO = 0.00551136
eigenvalues EBANDS = -2414.18662896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69739146 eV
energy without entropy = -414.70290282 energy(sigma->0) = -414.69922858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13591
total energy-change (2. order) :-0.4723774E+00 (-0.3187237E-02)
number of electron 674.0000010 magnetization 1.3375544
augmentation part 200.1973968 magnetization 1.0598548
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.057552 electrons x Angstroem
Tr[quadrupol] -14377.724914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -0.323400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10259E+00 rms(broyden)= 0.10258E+00
rms(prec ) = 0.10687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
21.5265 2.0969 2.0969 2.2959 2.2959 1.4928 1.4928 1.5305 1.0616 1.0616
0.7646 0.7646 0.6699 0.6699 0.6412 0.6136 0.6136 0.4536 0.1090 0.3898
0.3598 0.2795 0.2795 0.3090 0.2759 0.2579 0.2502 0.2405 0.2114 0.2040
0.1781 0.1739 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32882187
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403851.35433715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43997864
PAW double counting = 61381.44813004 -59760.36087016
entropy T*S EENTRO = -0.00063095
eigenvalues EBANDS = -2439.99956349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16976886 eV
energy without entropy = -415.16913790 energy(sigma->0) = -415.16955854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12987
total energy-change (2. order) :-0.4450468E+00 (-0.2326102E-02)
number of electron 674.0000010 magnetization 0.9732896
augmentation part 200.2151685 magnetization 1.0315554
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.011836 electrons x Angstroem
Tr[quadrupol] -14377.077168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.490276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10407E+00 rms(broyden)= 0.10407E+00
rms(prec ) = 0.11376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
21.6758 2.0964 2.0964 2.2806 2.2806 1.5180 1.5180 1.5845 1.1079 1.1079
0.8035 0.8035 0.6725 0.6725 0.6508 0.5966 0.5966 0.4630 0.4630 0.1090
0.3639 0.2795 0.2795 0.3130 0.2880 0.2040 0.2114 0.2603 0.2457 0.2457
0.2363 0.1781 0.1739 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16203854
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403831.12306676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91771316
PAW double counting = 61375.59317672 -59754.52239267
entropy T*S EENTRO = -0.00138520
eigenvalues EBANDS = -2459.96960178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61481563 eV
energy without entropy = -415.61343043 energy(sigma->0) = -415.61435390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.2064014E+00 (-0.9247643E-03)
number of electron 674.0000010 magnetization 1.0563492
augmentation part 200.2143932 magnetization 1.1698455
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.007336 electrons x Angstroem
Tr[quadrupol] -14376.816939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.413291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88073E-01 rms(broyden)= 0.88072E-01
rms(prec ) = 0.99515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
21.7986 2.3677 2.3677 2.0690 2.0690 1.6203 1.5235 1.5235 1.1530 1.1530
0.8522 0.8522 0.6776 0.6776 0.7124 0.5987 0.5987 0.5728 0.5728 0.1090
0.3695 0.3486 0.2795 0.2795 0.3073 0.2840 0.2538 0.2538 0.2401 0.2114
0.2040 0.1680 0.1739 0.1781 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06560802
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403822.48242479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69997406
PAW double counting = 61371.01414384 -59749.83634898
entropy T*S EENTRO = -0.00168266
eigenvalues EBANDS = -2469.60918883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82121699 eV
energy without entropy = -415.81953433 energy(sigma->0) = -415.82065610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12284
total energy-change (2. order) :-0.1641253E+00 (-0.2054207E-02)
number of electron 674.0000010 magnetization 0.9482458
augmentation part 200.2079264 magnetization 1.0204868
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.012934 electrons x Angstroem
Tr[quadrupol] -14376.281933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.805869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71571E-01 rms(broyden)= 0.71570E-01
rms(prec ) = 0.76356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
22.3023 2.5076 2.5076 2.0543 2.0543 1.5400 1.5400 1.3957 1.3957 0.9559
0.9559 0.8610 0.8610 0.7083 0.7083 0.6265 0.6265 0.5477 0.5477 0.4793
0.1090 0.3669 0.2795 0.2795 0.3193 0.3057 0.2741 0.2550 0.2518 0.2403
0.2114 0.2040 0.1781 0.1739 0.1676 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.45818249
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403807.77928943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53160367
PAW double counting = 61374.53707328 -59753.20317251
entropy T*S EENTRO = -0.00190616
eigenvalues EBANDS = -2484.85653596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98534226 eV
energy without entropy = -415.98343610 energy(sigma->0) = -415.98470688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12188
total energy-change (2. order) : 0.1298679E-01 (-0.1716128E-02)
number of electron 674.0000010 magnetization 0.6376391
augmentation part 200.2052288 magnetization 0.6985731
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.013362 electrons x Angstroem
Tr[quadrupol] -14375.702614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.792670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63728E-01 rms(broyden)= 0.63727E-01
rms(prec ) = 0.65862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3586
22.6754 2.4687 2.4687 2.0591 2.0591 2.1043 1.5563 1.3466 1.3466 1.0129
1.0129 0.7452 0.7452 0.7718 0.7718 0.6566 0.6566 0.5902 0.5902 0.5072
0.1090 0.3817 0.3537 0.2795 0.2795 0.3099 0.2948 0.2665 0.2527 0.2527
0.2402 0.2040 0.2114 0.1781 0.1739 0.1682 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44498327
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403791.32977279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52386431
PAW double counting = 61377.22041143 -59755.76352951
entropy T*S EENTRO = -0.00204697
eigenvalues EBANDS = -2501.39496757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97235547 eV
energy without entropy = -415.97030850 energy(sigma->0) = -415.97167315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11078
total energy-change (2. order) :-0.9277594E-01 (-0.5096456E-03)
number of electron 674.0000010 magnetization 0.4228398
augmentation part 200.2055222 magnetization 0.5172241
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.018253 electrons x Angstroem
Tr[quadrupol] -14375.443453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.082872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56745E-01 rms(broyden)= 0.56744E-01
rms(prec ) = 0.60028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
22.9254 2.6699 2.5056 2.5056 2.0765 2.0765 1.6167 1.4084 1.4084 1.0693
1.0693 0.8087 0.8087 0.8481 0.6720 0.6720 0.5898 0.5898 0.5904 0.5904
0.5105 0.1090 0.3636 0.3408 0.2795 0.2795 0.3084 0.2851 0.2040 0.2114
0.2402 0.2558 0.2536 0.2492 0.1781 0.1739 0.1680 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73518071
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403782.81745203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42074444
PAW double counting = 61370.55744676 -59749.00350386
entropy T*S EENTRO = -0.00147191
eigenvalues EBANDS = -2510.28477787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06513141 eV
energy without entropy = -416.06365950 energy(sigma->0) = -416.06464077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11678
total energy-change (2. order) :-0.8613040E-01 (-0.8039650E-03)
number of electron 674.0000010 magnetization 0.4075864
augmentation part 200.2071615 magnetization 0.5048114
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.016303 electrons x Angstroem
Tr[quadrupol] -14375.058157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.967194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54209E-01 rms(broyden)= 0.54208E-01
rms(prec ) = 0.58958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
23.0359 3.6170 2.0840 2.0840 2.2748 2.2748 1.7701 1.4684 1.4684 1.1362
1.1362 0.8352 0.8352 0.7722 0.6861 0.6861 0.6457 0.6457 0.6049 0.6049
0.5058 0.1090 0.3752 0.3752 0.2795 0.2795 0.3263 0.3048 0.2820 0.2040
0.2114 0.2538 0.2538 0.2404 0.2456 0.1781 0.1739 0.1680 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61950438
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403771.09049894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31889364
PAW double counting = 61365.51813654 -59743.86766690
entropy T*S EENTRO = -0.00084844
eigenvalues EBANDS = -2521.97748445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15126181 eV
energy without entropy = -416.15041337 energy(sigma->0) = -416.15097900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12108
total energy-change (2. order) :-0.6668955E-01 (-0.9459992E-03)
number of electron 674.0000010 magnetization 0.2335200
augmentation part 200.2087946 magnetization 0.2958337
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.002620 electrons x Angstroem
Tr[quadrupol] -14374.565855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.147594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39374E-01 rms(broyden)= 0.39373E-01
rms(prec ) = 0.44127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
23.2149 4.7694 2.3143 2.3143 2.0723 2.0723 1.8810 1.3969 1.3969 1.1484
1.1484 0.9492 0.9492 0.7311 0.7311 0.7562 0.7562 0.6837 0.5987 0.5987
0.5782 0.4917 0.1090 0.3611 0.3611 0.2795 0.2795 0.3096 0.3040 0.2794
0.2040 0.2114 0.2537 0.2534 0.2402 0.2433 0.1781 0.1739 0.1680 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79991197
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403757.31738424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22679415
PAW double counting = 61368.03342543 -59746.33135429
entropy T*S EENTRO = -0.00097175
eigenvalues EBANDS = -2534.95707499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21795136 eV
energy without entropy = -416.21697961 energy(sigma->0) = -416.21762745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12120
total energy-change (2. order) :-0.1365375E+00 (-0.7910370E-03)
number of electron 674.0000010 magnetization -0.0206764
augmentation part 200.2072995 magnetization 0.0215798
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.015499 electrons x Angstroem
Tr[quadrupol] -14374.214296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.780756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32542E-01 rms(broyden)= 0.32541E-01
rms(prec ) = 0.40443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
23.4318 5.8999 2.4314 2.4314 2.0705 2.0705 1.9358 1.3911 1.3911 1.1890
1.1890 1.0267 1.0267 0.7855 0.7855 0.6957 0.6957 0.5890 0.5890 0.6196
0.6196 0.5116 0.1090 0.3945 0.3945 0.3534 0.2795 0.2795 0.3093 0.2993
0.2771 0.2040 0.2114 0.2537 0.2537 0.2404 0.2425 0.1781 0.1739 0.1680
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87155561
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403746.82039670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06941779
PAW double counting = 61364.62505730 -59742.84767258
entropy T*S EENTRO = -0.00077001
eigenvalues EBANDS = -2544.58038258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35448881 eV
energy without entropy = -416.35371880 energy(sigma->0) = -416.35423214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11131
total energy-change (2. order) :-0.6930272E-01 (-0.2594109E-03)
number of electron 674.0000010 magnetization -0.2061809
augmentation part 200.2065549 magnetization -0.1435114
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.023710 electrons x Angstroem
Tr[quadrupol] -14374.071252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.123625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25788E-01 rms(broyden)= 0.25787E-01
rms(prec ) = 0.30147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
23.5891 7.6524 2.4583 2.4583 2.0691 2.0691 1.9571 1.4045 1.4045 1.3923
1.3923 1.0378 1.0378 0.8095 0.8095 0.6973 0.6973 0.6790 0.6043 0.6043
0.6323 0.6323 0.4851 0.1090 0.3929 0.3636 0.2795 0.2795 0.3266 0.3059
0.2950 0.2040 0.2114 0.2731 0.2538 0.2538 0.2403 0.2423 0.1781 0.1739
0.1680 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52867727
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403742.40362545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98547387
PAW double counting = 61363.93939538 -59742.15693691
entropy T*S EENTRO = -0.00082073
eigenvalues EBANDS = -2548.64465732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42379153 eV
energy without entropy = -416.42297080 energy(sigma->0) = -416.42351795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.8610198E-01 (-0.1588657E-03)
number of electron 674.0000010 magnetization -0.2103493
augmentation part 200.2066076 magnetization -0.1271729
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.032506 electrons x Angstroem
Tr[quadrupol] -14373.988990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.443472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21783E-01 rms(broyden)= 0.21782E-01
rms(prec ) = 0.25446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
23.6152 8.9187 2.5880 2.5880 2.0676 2.0676 1.8620 1.4184 1.4184 1.5467
1.5467 1.0511 1.0511 0.8135 0.8135 0.7028 0.7028 0.7066 0.6616 0.6616
0.6055 0.6055 0.5020 0.4423 0.1090 0.3661 0.3661 0.2795 0.2795 0.3178
0.3042 0.2923 0.2040 0.2114 0.2722 0.2537 0.2537 0.2403 0.2421 0.1781
0.1739 0.1680 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20881571
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403740.21702140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88935082
PAW double counting = 61370.48766901 -59748.77905399
entropy T*S EENTRO = -0.00118441
eigenvalues EBANDS = -2550.42717158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50989351 eV
energy without entropy = -416.50870909 energy(sigma->0) = -416.50949870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) :-0.6805743E-01 (-0.7786501E-04)
number of electron 674.0000010 magnetization -0.1715125
augmentation part 200.2078261 magnetization -0.0977151
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.041740 electrons x Angstroem
Tr[quadrupol] -14373.978148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction -1.728983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16288E-01 rms(broyden)= 0.16288E-01
rms(prec ) = 0.18556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
23.5327 10.1921 2.6971 2.6971 2.0700 2.0700 1.9157 1.9157 1.4241 1.4241
1.3365 1.0536 1.0536 0.8076 0.8076 0.7014 0.7014 0.7630 0.7630 0.5979
0.5979 0.6392 0.6392 0.4826 0.1090 0.3740 0.3740 0.2795 0.2795 0.3354
0.3030 0.3030 0.2811 0.2040 0.2114 0.2639 0.2539 0.2539 0.2403 0.2423
0.1781 0.1739 0.1680 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92328444
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403740.04435554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81906747
PAW double counting = 61374.73142657 -59753.07791513
entropy T*S EENTRO = -0.00134443
eigenvalues EBANDS = -2550.25681667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57795094 eV
energy without entropy = -416.57660651 energy(sigma->0) = -416.57750279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10811
total energy-change (2. order) :-0.3417581E-01 (-0.4717147E-04)
number of electron 674.0000010 magnetization -0.1026946
augmentation part 200.2089974 magnetization -0.0473139
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.050587 electrons x Angstroem
Tr[quadrupol] -14374.000952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -2.095432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10919E-01 rms(broyden)= 0.10918E-01
rms(prec ) = 0.11284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
23.1505 10.8241 2.7296 1.8967 1.8967 2.0001 2.0001 1.6210 1.6210 1.0508
1.0508 0.7926 0.7926 0.7463 0.7463 0.6204 0.6204 0.5261 0.5261 0.5408
0.4176 0.3646 0.3646 0.3340 0.1670 0.1680 0.1774 0.1738 0.2898 0.2898
0.3065 0.2026 0.2102 0.2752 0.2307 0.2502 0.2502 0.2516 0.2540 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.55681158
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403741.08643297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78967081
PAW double counting = 61374.90936456 -59753.27658670
entropy T*S EENTRO = -0.00145458
eigenvalues EBANDS = -2548.83220180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61212675 eV
energy without entropy = -416.61067216 energy(sigma->0) = -416.61164188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10428
total energy-change (2. order) :-0.4637117E-02 (-0.1815862E-04)
number of electron 674.0000010 magnetization -0.0475706
augmentation part 200.2080606 magnetization -0.0116321
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.057596 electrons x Angstroem
Tr[quadrupol] -14374.032106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -2.213935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69004E-02 rms(broyden)= 0.69001E-02
rms(prec ) = 0.74851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
22.9612 11.4003 2.7515 1.9288 1.9288 1.9346 1.9346 1.5890 1.5890 1.3326
0.9517 0.9517 0.7924 0.7924 0.7186 0.7186 0.6109 0.6109 0.5357 0.5357
0.4462 0.3924 0.3537 0.3537 0.3349 0.3019 0.3019 0.3072 0.1671 0.1680
0.1776 0.1739 0.2031 0.2129 0.2129 0.2745 0.2508 0.2508 0.2527 0.2421
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.43828652
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403742.16761356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79561696
PAW double counting = 61373.46190379 -59751.81435759
entropy T*S EENTRO = -0.00142377
eigenvalues EBANDS = -2547.65787856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61676386 eV
energy without entropy = -416.61534009 energy(sigma->0) = -416.61628927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9868
total energy-change (2. order) :-0.3761935E-02 (-0.1144148E-04)
number of electron 674.0000010 magnetization -0.0288943
augmentation part 200.2079184 magnetization -0.0077202
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.062404 electrons x Angstroem
Tr[quadrupol] -14374.055810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -2.398754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43435E-02 rms(broyden)= 0.43433E-02
rms(prec ) = 0.49497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
22.8796 11.7503 2.7378 1.9290 1.9290 2.0322 2.0322 1.5968 1.5968 1.5953
1.0388 1.0388 0.7889 0.7889 0.7311 0.7311 0.6164 0.6164 0.5396 0.5396
0.5383 0.4273 0.3621 0.3621 0.3261 0.3261 0.3304 0.1670 0.1680 0.1738
0.1772 0.3020 0.3002 0.1974 0.2044 0.2107 0.2775 0.2529 0.2529 0.2531
0.2393 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25345018
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403743.18175265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79673289
PAW double counting = 61373.15344596 -59751.51561820
entropy T*S EENTRO = -0.00146004
eigenvalues EBANDS = -2546.45402629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62052580 eV
energy without entropy = -416.61906576 energy(sigma->0) = -416.62003912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8391
total energy-change (2. order) :-0.2307859E-02 (-0.5364637E-05)
number of electron 674.0000010 magnetization -0.0233902
augmentation part 200.2074870 magnetization -0.0093889
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.067108 electrons x Angstroem
Tr[quadrupol] -14374.092146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -2.379347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36932E-02 rms(broyden)= 0.36929E-02
rms(prec ) = 0.45646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
22.8488 11.9689 2.6099 1.9202 1.9202 2.2518 2.2518 1.5881 1.5881 1.2460
1.2460 1.2324 0.7936 0.7936 0.7586 0.7586 0.6272 0.6272 0.5977 0.5432
0.5432 0.4632 0.3948 0.3666 0.3666 0.3363 0.3047 0.3047 0.1670 0.1680
0.1737 0.1769 0.3077 0.1955 0.2046 0.2108 0.2855 0.2772 0.2526 0.2526
0.2532 0.2395 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27283993
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403744.20277258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79909221
PAW double counting = 61372.37008587 -59750.73717101
entropy T*S EENTRO = -0.00148144
eigenvalues EBANDS = -2545.45212899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62283366 eV
energy without entropy = -416.62135222 energy(sigma->0) = -416.62233984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7878
total energy-change (2. order) :-0.2111333E-02 (-0.3548993E-05)
number of electron 674.0000010 magnetization -0.0136857
augmentation part 200.2070332 magnetization -0.0039904
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.071242 electrons x Angstroem
Tr[quadrupol] -14374.130383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction -2.313352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28440E-02 rms(broyden)= 0.28437E-02
rms(prec ) = 0.34004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5072
22.8294 12.1067 3.0236 2.6840 1.9207 1.9207 1.9490 1.5220 1.5220 1.5292
1.5292 0.9856 0.7940 0.7940 0.8279 0.7490 0.7490 0.6987 0.6190 0.6190
0.5380 0.5380 0.4112 0.3893 0.3569 0.3438 0.3438 0.1670 0.1680 0.1737
0.1769 0.3107 0.3107 0.3083 0.1955 0.2046 0.2109 0.2819 0.2752 0.2526
0.2526 0.2530 0.2394 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33881739
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403745.26912088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80138531
PAW double counting = 61371.63322684 -59750.00557549
entropy T*S EENTRO = -0.00150178
eigenvalues EBANDS = -2544.45087873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62494499 eV
energy without entropy = -416.62344321 energy(sigma->0) = -416.62444440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7419
total energy-change (2. order) :-0.1241795E-02 (-0.2202984E-05)
number of electron 674.0000010 magnetization -0.0084614
augmentation part 200.2068222 magnetization -0.0025895
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.074584 electrons x Angstroem
Tr[quadrupol] -14374.164040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -2.199360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21484E-02 rms(broyden)= 0.21481E-02
rms(prec ) = 0.24654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
16.4403 12.1115 3.2879 2.5545 1.6462 1.6462 1.9892 1.7367 1.3927 1.0413
1.0413 0.7381 0.7381 0.8343 0.8343 0.6305 0.6305 0.5825 0.5160 0.4140
0.4140 0.3890 0.3890 0.3568 0.1649 0.1678 0.1678 0.1789 0.1737 0.2112
0.3196 0.3152 0.3020 0.2363 0.2456 0.2469 0.2509 0.2656 0.2821 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45279560
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403746.18678592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80389234
PAW double counting = 61371.02649399 -59749.40076767
entropy T*S EENTRO = -0.00150896
eigenvalues EBANDS = -2543.64900853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62618679 eV
energy without entropy = -416.62467783 energy(sigma->0) = -416.62568380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6725
total energy-change (2. order) :-0.3584053E-03 (-0.1124026E-05)
number of electron 674.0000010 magnetization -0.0053738
augmentation part 200.2066023 magnetization -0.0008366
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.076528 electrons x Angstroem
Tr[quadrupol] -14374.201449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction -1.800020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12697E-02 rms(broyden)= 0.12692E-02
rms(prec ) = 0.14670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
16.4507 12.2195 3.4304 2.5484 2.2311 1.6651 1.6651 1.5216 1.5216 1.0924
1.0924 0.7366 0.7366 0.8128 0.7854 0.7854 0.6707 0.5640 0.5640 0.5097
0.4167 0.4167 0.3911 0.3663 0.1610 0.1676 0.1676 0.1785 0.1737 0.2112
0.3261 0.3181 0.3018 0.3018 0.2784 0.2765 0.2649 0.2361 0.2458 0.2458
0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85212735
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403746.81374675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80688727
PAW double counting = 61370.65553568 -59749.02653643
entropy T*S EENTRO = -0.00149305
eigenvalues EBANDS = -2543.42802161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62654519 eV
energy without entropy = -416.62505214 energy(sigma->0) = -416.62604751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6464
total energy-change (2. order) :-0.6164818E-03 (-0.5865058E-06)
number of electron 674.0000010 magnetization -0.0077691
augmentation part 200.2064307 magnetization -0.0045109
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.077625 electrons x Angstroem
Tr[quadrupol] -14374.232368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction -1.362614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99308E-03 rms(broyden)= 0.99258E-03
rms(prec ) = 0.11003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
16.3969 12.2798 3.4891 2.6267 2.3235 1.6669 1.6669 1.5769 1.5769 1.0910
1.0910 1.0306 0.7392 0.7392 0.7812 0.7812 0.6759 0.6759 0.5589 0.5413
0.4252 0.4252 0.3864 0.3766 0.3611 0.1606 0.1676 0.1676 0.1784 0.1737
0.3245 0.2111 0.3068 0.3068 0.2357 0.2845 0.2790 0.2665 0.2665 0.2457
0.2457 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28952849
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403747.20439405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80769833
PAW double counting = 61370.52617013 -59748.89735212
entropy T*S EENTRO = -0.00149914
eigenvalues EBANDS = -2543.47601566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62716167 eV
energy without entropy = -416.62566253 energy(sigma->0) = -416.62666196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5796
total energy-change (2. order) :-0.4642408E-03 (-0.4029097E-06)
number of electron 674.0000010 magnetization -0.0176548
augmentation part 200.2063026 magnetization -0.0141624
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.080285 electrons x Angstroem
Tr[quadrupol] -14374.090230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -4.283788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20076E-02 rms(broyden)= 0.20073E-02
rms(prec ) = 0.28190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
15.7842 12.2579 3.5852 2.6676 2.3834 1.7293 1.7293 1.6666 1.6666 1.1380
1.0512 1.0512 0.8524 0.8524 0.7301 0.7301 0.6850 0.6850 0.5615 0.5385
0.4633 0.4633 0.0753 0.4455 0.3882 0.3685 0.1673 0.1680 0.1737 0.1779
0.3474 0.3294 0.2109 0.3044 0.3044 0.2782 0.2822 0.2666 0.2355 0.2602
0.2438 0.2438 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36834153
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403747.48144413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80816391
PAW double counting = 61370.49380599 -59748.86555311
entropy T*S EENTRO = -0.00150411
eigenvalues EBANDS = -2540.27813835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62762591 eV
energy without entropy = -416.62612180 energy(sigma->0) = -416.62712454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5358
total energy-change (2. order) :-0.3489670E-03 (-0.2301763E-06)
number of electron 674.0000010 magnetization -0.0141706
augmentation part 200.2063334 magnetization -0.0088293
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.081813 electrons x Angstroem
Tr[quadrupol] -14374.029732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -5.585763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20322E-02 rms(broyden)= 0.20320E-02
rms(prec ) = 0.28408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3705
15.8238 12.2536 4.1585 2.6295 2.4544 1.7218 1.7218 1.8078 1.8078 1.1980
0.9714 0.9714 0.9824 0.9824 0.7372 0.7372 0.6842 0.6842 0.6287 0.5578
0.4801 0.4801 0.0779 0.4630 0.3783 0.3783 0.1672 0.1680 0.1739 0.1776
0.3461 0.3354 0.2116 0.2175 0.3171 0.2976 0.2976 0.2812 0.2784 0.2649
0.2578 0.2524 0.2427 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06635943
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403747.60914095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80814885
PAW double counting = 61370.43736887 -59748.80925873
entropy T*S EENTRO = -0.00150085
eigenvalues EBANDS = -2538.84865386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62797488 eV
energy without entropy = -416.62647403 energy(sigma->0) = -416.62747460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3997
total energy-change (2. order) :-0.1753509E-03 (-0.1224677E-06)
number of electron 674.0000010 magnetization -0.0051797
augmentation part 200.2063151 magnetization -0.0008943
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.082420 electrons x Angstroem
Tr[quadrupol] -14374.008653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -6.119020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10883E-02 rms(broyden)= 0.10879E-02
rms(prec ) = 0.13794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
11.5828 11.5828 4.0436 1.7391 1.7391 2.6021 2.2489 1.9841 1.5542 0.9501
0.6996 0.6996 0.8464 0.8464 0.7855 0.6565 0.6565 0.7073 0.5911 0.0473
0.4829 0.4630 0.4192 0.3949 0.1773 0.1736 0.1679 0.1672 0.3475 0.3398
0.3125 0.3078 0.2224 0.2817 0.2722 0.2722 0.2528 0.2490 0.2407 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.53309958
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403747.76464316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80858717
PAW double counting = 61370.42932516 -59748.80151760
entropy T*S EENTRO = -0.00149925
eigenvalues EBANDS = -2538.16020449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62815023 eV
energy without entropy = -416.62665098 energy(sigma->0) = -416.62765048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6429
total energy-change (2. order) :-0.1203762E-03 (-0.3462938E-06)
number of electron 674.0000010 magnetization -0.0065310
augmentation part 200.2062727 magnetization -0.0041297
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.082418 electrons x Angstroem
Tr[quadrupol] -14374.027639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction -5.873018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74010E-03 rms(broyden)= 0.73937E-03
rms(prec ) = 0.95413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
11.5733 11.5733 4.0643 2.6003 1.7378 1.7378 2.3090 1.9835 1.5702 0.7009
0.7009 0.9161 0.9161 0.8486 0.8486 0.0337 0.7275 0.6411 0.6411 0.5999
0.5999 0.4837 0.4071 0.3970 0.1775 0.1735 0.1672 0.1680 0.3420 0.3420
0.2227 0.3150 0.3077 0.2961 0.2876 0.2750 0.2728 0.2537 0.2488 0.2405
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.77910116
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403748.05353507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80954382
PAW double counting = 61370.44516638 -59748.81846693
entropy T*S EENTRO = -0.00149842
eigenvalues EBANDS = -2538.11728392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62827061 eV
energy without entropy = -416.62677219 energy(sigma->0) = -416.62777114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3220
total energy-change (2. order) :-0.8739243E-04 (-0.4122802E-07)
number of electron 674.0000010 magnetization -0.0056104
augmentation part 200.2062884 magnetization -0.0029950
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.082131 electrons x Angstroem
Tr[quadrupol] -14374.038877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction -5.607479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87027E-03 rms(broyden)= 0.86972E-03
rms(prec ) = 0.11775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
11.6081 11.6081 4.0632 2.5866 1.7435 1.7435 2.3742 1.9847 1.5845 0.9790
0.9790 0.8403 0.8403 0.6976 0.6976 0.7544 0.6518 0.6518 0.6436 0.6206
0.0370 0.4867 0.4078 0.3964 0.3466 0.3466 0.1774 0.1735 0.1679 0.1672
0.3570 0.3383 0.2234 0.3109 0.3092 0.2403 0.2432 0.2488 0.2540 0.2824
0.2720 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.04464226
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403748.05698691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80940761
PAW double counting = 61370.43066867 -59748.80368563
entropy T*S EENTRO = -0.00149777
eigenvalues EBANDS = -2538.37960858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62835800 eV
energy without entropy = -416.62686023 energy(sigma->0) = -416.62785874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3037
total energy-change (2. order) :-0.7346158E-04 (-0.2942163E-07)
number of electron 674.0000010 magnetization -0.0060959
augmentation part 200.2062929 magnetization -0.0038672
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.081928 electrons x Angstroem
Tr[quadrupol] -14374.050147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -5.349234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84462E-03 rms(broyden)= 0.84406E-03
rms(prec ) = 0.11579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
11.6607 11.6607 4.0537 2.5666 2.5666 1.7312 1.7312 2.0065 1.6595 1.2383
0.8689 0.8689 0.9362 0.7020 0.7020 0.8060 0.6866 0.6866 0.7075 0.6387
0.5715 0.0403 0.4852 0.4078 0.3775 0.3604 0.3604 0.1773 0.1735 0.1671
0.1679 0.3522 0.2179 0.3128 0.3079 0.2993 0.2399 0.2428 0.2488 0.2538
0.2675 0.2734 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.30288779
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403748.08541037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80938180
PAW double counting = 61370.41372593 -59748.78648559
entropy T*S EENTRO = -0.00149697
eigenvalues EBANDS = -2538.60973640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62843146 eV
energy without entropy = -416.62693449 energy(sigma->0) = -416.62793247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3759
total energy-change (2. order) :-0.1410086E-03 (-0.8280726E-07)
number of electron 674.0000010 magnetization -0.0057918
augmentation part 200.2062819 magnetization -0.0036805
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.081764 electrons x Angstroem
Tr[quadrupol] -14374.059645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -5.094561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53434E-03 rms(broyden)= 0.53345E-03
rms(prec ) = 0.63309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
11.8846 11.8846 4.0889 2.6922 2.6922 1.7369 1.7369 2.0622 1.7524 1.3345
0.9795 0.8816 0.8816 0.6931 0.6931 0.8543 0.7557 0.6831 0.6831 0.0436
0.6003 0.6003 0.5330 0.4657 0.4092 0.3895 0.1774 0.1735 0.1671 0.1679
0.3502 0.3378 0.3378 0.2148 0.3102 0.3102 0.2879 0.2336 0.2757 0.2733
0.2585 0.2536 0.2460 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.55756221
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403748.10678752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80928809
PAW double counting = 61370.39852462 -59748.77091632
entropy T*S EENTRO = -0.00149693
eigenvalues EBANDS = -2538.84344899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62857247 eV
energy without entropy = -416.62707554 energy(sigma->0) = -416.62807349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3406
total energy-change (2. order) :-0.1041906E-03 (-0.5750956E-07)
number of electron 674.0000010 magnetization -0.0058603
augmentation part 200.2062924 magnetization -0.0039554
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.081528 electrons x Angstroem
Tr[quadrupol] -14374.068903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction -4.836597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39586E-03 rms(broyden)= 0.39467E-03
rms(prec ) = 0.42301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
12.2492 4.6042 4.6042 2.8117 2.3204 2.1355 1.5597 1.1940 1.1940 1.2647
1.0422 0.9868 0.7016 0.7016 0.7190 0.7190 0.6634 0.6086 0.6086 0.0336
0.4560 0.4560 0.4167 0.4042 0.1755 0.1680 0.1671 0.3605 0.2116 0.3259
0.3259 0.3072 0.3046 0.2772 0.2734 0.2610 0.2547 0.2507 0.2406 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.81552739
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403748.09803941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80909486
PAW double counting = 61370.40902872 -59748.78126474
entropy T*S EENTRO = -0.00149508
eigenvalues EBANDS = -2539.11023076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62867666 eV
energy without entropy = -416.62718158 energy(sigma->0) = -416.62817830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3161
total energy-change (2. order) :-0.8420309E-04 (-0.3390508E-07)
number of electron 674.0000010 magnetization -0.0039991
augmentation part 200.2063024 magnetization -0.0022740
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.081238 electrons x Angstroem
Tr[quadrupol] -14374.078464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction -4.576987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35443E-03 rms(broyden)= 0.35310E-03
rms(prec ) = 0.36793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
12.2687 4.9782 4.9782 3.1790 2.2004 1.8078 1.8078 1.2177 1.2177 1.3889
1.1376 0.9720 0.7081 0.7081 0.7450 0.7248 0.6709 0.6042 0.6042 0.0337
0.4504 0.4504 0.4371 0.4205 0.4036 0.1755 0.1670 0.1679 0.3606 0.2014
0.3292 0.2384 0.2445 0.2504 0.2538 0.2538 0.2733 0.2773 0.3019 0.3071
0.3089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.07513838
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403748.08908962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80896630
PAW double counting = 61370.39285708 -59748.76501227
entropy T*S EENTRO = -0.00149704
eigenvalues EBANDS = -2539.37882605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62876086 eV
energy without entropy = -416.62726382 energy(sigma->0) = -416.62826185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3358
total energy-change (2. order) :-0.6749858E-04 (-0.4513164E-07)
number of electron 674.0000010 magnetization -0.0016757
augmentation part 200.2062926 magnetization -0.0004786
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.080990 electrons x Angstroem
Tr[quadrupol] -14374.088487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -4.321383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26209E-03 rms(broyden)= 0.26029E-03
rms(prec ) = 0.28605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
12.2741 5.0092 5.0092 3.4163 2.1839 1.8805 1.8805 1.2654 1.2654 1.4022
1.2302 0.9822 0.6990 0.6990 0.7895 0.7895 0.0339 0.6916 0.6091 0.6091
0.5983 0.4484 0.4484 0.4190 0.4046 0.1757 0.1684 0.1671 0.1922 0.3547
0.3424 0.3315 0.2990 0.3058 0.3058 0.2298 0.2780 0.2711 0.2553 0.2530
0.2439 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.33074327
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403748.09403119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80893238
PAW double counting = 61370.40993911 -59748.78208745
entropy T*S EENTRO = -0.00149604
eigenvalues EBANDS = -2539.62953080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62882836 eV
energy without entropy = -416.62733232 energy(sigma->0) = -416.62832968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3079
total energy-change (2. order) :-0.3956526E-04 (-0.3063241E-07)
number of electron 674.0000010 magnetization -0.0020238
augmentation part 200.2062811 magnetization -0.0014380
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.080785 electrons x Angstroem
Tr[quadrupol] -14374.098955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -4.069398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17540E-03 rms(broyden)= 0.17270E-03
rms(prec ) = 0.21018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
12.2974 5.1005 5.1005 3.8785 2.2213 2.0161 2.0161 1.2981 1.2981 1.4425
1.1923 0.7439 0.7439 0.9303 0.9303 0.7188 0.7188 0.6948 0.0340 0.5745
0.5745 0.5936 0.4514 0.4514 0.4189 0.4014 0.1757 0.1670 0.1682 0.1916
0.3629 0.3320 0.2285 0.3108 0.3051 0.2981 0.2440 0.2440 0.2534 0.2534
0.2806 0.2732 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58272965
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403748.09635223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80895419
PAW double counting = 61370.42883842 -59748.80108909
entropy T*S EENTRO = -0.00149586
eigenvalues EBANDS = -2539.87915536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62886793 eV
energy without entropy = -416.62737206 energy(sigma->0) = -416.62836931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.3310022E-04 (-0.2679583E-07)
number of electron 674.0000010 magnetization -0.0012444
augmentation part 200.2062825 magnetization -0.0006619
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.080596 electrons x Angstroem
Tr[quadrupol] -14374.109429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction -3.819436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13907E-03 rms(broyden)= 0.13565E-03
rms(prec ) = 0.14088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
12.3191 5.1356 5.1356 4.0169 2.3897 2.0724 1.9484 1.3669 1.3669 1.4634
1.1036 1.1036 1.0712 0.7134 0.7134 0.7596 0.7596 0.6930 0.6473 0.5941
0.5941 0.0355 0.4492 0.4492 0.4214 0.4063 0.4063 0.3651 0.1682 0.1670
0.1756 0.1887 0.3325 0.3086 0.3047 0.2266 0.2896 0.2777 0.2737 0.2369
0.2443 0.2528 0.2528 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83269200
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403748.08128435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80887602
PAW double counting = 61370.42376468 -59748.79603699
entropy T*S EENTRO = -0.00149642
eigenvalues EBANDS = -2540.14411831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62890103 eV
energy without entropy = -416.62740460 energy(sigma->0) = -416.62840222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1613877E-04 (-0.1527080E-07)
number of electron 674.0000010 magnetization -0.0009151
augmentation part 200.2062697 magnetization -0.0005689
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.080465 electrons x Angstroem
Tr[quadrupol] -14374.132936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -3.333054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10140E-03 rms(broyden)= 0.96662E-04
rms(prec ) = 0.11002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
11.9699 5.4945 4.6883 3.6525 2.3615 2.1236 1.6809 1.6809 1.2886 1.0529
1.0529 0.6723 0.6723 0.8024 0.8024 0.6869 0.6357 0.6357 0.0362 0.4772
0.4772 0.4202 0.4202 0.4056 0.1667 0.1677 0.3831 0.1899 0.1937 0.3555
0.3272 0.3272 0.3073 0.2871 0.2347 0.2758 0.2566 0.2566 0.2616 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31907524
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403748.08045899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80887563
PAW double counting = 61370.42612512 -59748.79841241
entropy T*S EENTRO = -0.00149665
eigenvalues EBANDS = -2540.63132747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62891717 eV
energy without entropy = -416.62742051 energy(sigma->0) = -416.62841828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2621
total energy-change (2. order) :-0.1030930E-04 (-0.1512091E-07)
number of electron 674.0000010 magnetization -0.0009286
augmentation part 200.2062658 magnetization -0.0006802
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.080295 electrons x Angstroem
Tr[quadrupol] -14374.229613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -1.409475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13921E-03 rms(broyden)= 0.13579E-03
rms(prec ) = 0.19393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
12.0551 6.8127 4.6965 3.6523 2.5758 2.1466 1.9128 1.7342 1.2159 1.0881
1.0881 0.7113 0.7113 0.8354 0.8354 0.6969 0.6828 0.6828 0.0433 0.5926
0.3888 0.3888 0.4632 0.4259 0.3981 0.1667 0.1677 0.1809 0.1906 0.3688
0.3598 0.3323 0.3246 0.3055 0.2885 0.2756 0.2347 0.2652 0.2536 0.2528
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.24265512
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403748.07727713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80885219
PAW double counting = 61370.42851928 -59748.80082007
entropy T*S EENTRO = -0.00149705
eigenvalues EBANDS = -2542.55806217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62892748 eV
energy without entropy = -416.62743042 energy(sigma->0) = -416.62842846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2950
total energy-change (2. order) :-0.1329499E-04 (-0.2707373E-07)
number of electron 674.0000010 magnetization -0.0008812
augmentation part 200.2062575 magnetization -0.0006761
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.080438 electrons x Angstroem
Tr[quadrupol] -14374.253270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -0.931994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19695E-03 rms(broyden)= 0.19453E-03
rms(prec ) = 0.27808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
12.1190 7.7418 4.6954 3.7177 2.5756 2.1926 2.1113 1.7916 1.1945 1.0525
1.0525 1.0158 0.7212 0.7212 0.8379 0.8379 0.0286 0.6926 0.6406 0.6034
0.6034 0.3844 0.3844 0.4453 0.4288 0.3939 0.1667 0.1677 0.1814 0.1907
0.3558 0.3390 0.3270 0.3158 0.3056 0.2891 0.2335 0.2745 0.2653 0.2543
0.2498 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72013550
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403748.07289148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80881716
PAW double counting = 61370.42437652 -59748.79665495
entropy T*S EENTRO = -0.00149771
eigenvalues EBANDS = -2543.03992816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62894077 eV
energy without entropy = -416.62744306 energy(sigma->0) = -416.62844153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2339
total energy-change (2. order) :-0.5077309E-05 (-0.6625611E-08)
number of electron 674.0000010 magnetization -0.0008812
augmentation part 200.2062575 magnetization -0.0006761
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.080436 electrons x Angstroem
Tr[quadrupol] -14374.253189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -0.931969 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72016044
Ewald energy TEWEN = 353843.37806904
-Hartree energ DENC = -403748.07545644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80881321
PAW double counting = 61370.42511025 -59748.79740719
entropy T*S EENTRO = -0.00149752
eigenvalues EBANDS = -2543.03737095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62894585 eV
energy without entropy = -416.62744832 energy(sigma->0) = -416.62844667
--------------------------------------------------------------------------------------------------------
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 -73.8707 2 -73.8630 3 -73.8639 4 -73.8741 5 -73.8715
6 -73.8741 7 -73.8681 8 -73.8747 9 -73.8808 10 -73.8614
11 -73.8727 12 -73.8600 13 -73.8769 14 -73.8705 15 -73.8752
16 -73.8652 17 -74.3842 18 -74.3982 19 -74.3811 20 -74.3851
21 -74.3831 22 -74.3961 23 -74.3795 24 -74.3999 25 -74.3863
26 -74.3848 27 -74.3883 28 -74.3844 29 -74.3964 30 -74.3924
31 -74.3921 32 -74.3947 33 -74.4090 34 -74.3847 35 -74.4106
36 -74.3904 37 -74.3836 38 -74.3757 39 -74.3872 40 -74.3877
41 -74.3860 42 -74.3837 43 -74.3875 44 -74.3819 45 -74.3702
46 -74.3867 47 -74.4120 48 -74.3779 49 -73.8827 50 -73.8589
51 -73.9012 52 -73.8713 53 -73.9330 54 -73.8412 55 -73.8805
56 -73.8727 57 -73.8716 58 -73.8688 59 -73.8710 60 -73.8676
61 -73.8804 62 -73.9054 63 -73.8539 64 -73.8786 65 -40.4441
66 -39.9848 67 -39.6644 68 -40.1237 69 -76.5207 70 -76.3316
71 -76.7776 72 -76.2986 73 -95.1824
E-fermi : -0.2194 XC(G=0): -5.1301 alpha+bet : -5.3852
Fermi energy: -0.2193915851
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6029 1.00000
2 -21.2599 1.00000
3 -20.8544 1.00000
4 -20.1204 1.00000
5 -12.1859 1.00000
6 -9.8252 1.00000
7 -9.7031 1.00000
8 -8.6653 1.00000
9 -8.4556 1.00000
10 -7.9840 1.00000
11 -7.9802 1.00000
12 -7.9792 1.00000
13 -7.9781 1.00000
14 -7.9762 1.00000
15 -7.9718 1.00000
16 -7.3786 1.00000
17 -7.3032 1.00000
18 -7.2642 1.00000
19 -7.0511 1.00000
20 -7.0491 1.00000
21 -7.0461 1.00000
22 -6.9095 1.00000
23 -6.9068 1.00000
24 -6.9063 1.00000
25 -6.9009 1.00000
26 -6.8997 1.00000
27 -6.8884 1.00000
28 -6.8865 1.00000
29 -6.8851 1.00000
30 -6.8829 1.00000
31 -6.7450 1.00000
32 -6.5901 1.00000
33 -6.4458 1.00000
34 -6.4443 1.00000
35 -6.4434 1.00000
36 -6.1686 1.00000
37 -6.1460 1.00000
38 -6.1435 1.00000
39 -6.1398 1.00000
40 -6.1393 1.00000
41 -6.1367 1.00000
42 -6.1360 1.00000
43 -6.1332 1.00000
44 -6.1319 1.00000
45 -6.1309 1.00000
46 -6.1295 1.00000
47 -6.1262 1.00000
48 -6.1261 1.00000
49 -6.1226 1.00000
50 -6.1215 1.00000
51 -6.0413 1.00000
52 -6.0359 1.00000
53 -6.0349 1.00000
54 -5.9800 1.00000
55 -5.9775 1.00000
56 -5.9744 1.00000
57 -5.9725 1.00000
58 -5.9708 1.00000
59 -5.9682 1.00000
60 -5.8243 1.00000
61 -5.7837 1.00000
62 -5.7808 1.00000
63 -5.7773 1.00000
64 -5.7740 1.00000
65 -5.7696 1.00000
66 -5.6598 1.00000
67 -5.6563 1.00000
68 -5.6533 1.00000
69 -5.6516 1.00000
70 -5.6486 1.00000
71 -5.6472 1.00000
72 -5.4082 1.00000
73 -5.3077 1.00000
74 -5.3054 1.00000
75 -5.3035 1.00000
76 -5.3018 1.00000
77 -5.3004 1.00000
78 -5.2845 1.00000
79 -5.2120 1.00000
80 -5.2083 1.00000
81 -5.1748 1.00000
82 -5.1561 1.00000
83 -5.1529 1.00000
84 -5.1423 1.00000
85 -5.1399 1.00000
86 -5.1384 1.00000
87 -5.1272 1.00000
88 -5.1045 1.00000
89 -5.1020 1.00000
90 -5.0994 1.00000
91 -5.0981 1.00000
92 -5.0972 1.00000
93 -5.0813 1.00000
94 -4.7127 1.00000
95 -4.7032 1.00000
96 -4.6964 1.00000
97 -4.6890 1.00000
98 -4.6863 1.00000
99 -4.6829 1.00000
100 -4.6462 1.00000
101 -4.6407 1.00000
102 -4.6372 1.00000
103 -4.6350 1.00000
104 -4.6331 1.00000
105 -4.6303 1.00000
106 -4.6286 1.00000
107 -4.6274 1.00000
108 -4.6266 1.00000
109 -4.6249 1.00000
110 -4.6192 1.00000
111 -4.6036 1.00000
112 -4.5119 1.00000
113 -4.5073 1.00000
114 -4.5004 1.00000
115 -4.4976 1.00000
116 -4.4959 1.00000
117 -4.4926 1.00000
118 -4.4433 1.00000
119 -4.2410 1.00000
120 -4.2265 1.00000
121 -4.2117 1.00000
122 -4.2085 1.00000
123 -4.2061 1.00000
124 -4.1985 1.00000
125 -4.1960 1.00000
126 -4.1915 1.00000
127 -4.1881 1.00000
128 -4.1246 1.00000
129 -4.1223 1.00000
130 -4.1182 1.00000
131 -4.0810 1.00000
132 -4.0677 1.00000
133 -4.0563 1.00000
134 -4.0502 1.00000
135 -4.0482 1.00000
136 -4.0405 1.00000
137 -4.0392 1.00000
138 -4.0166 1.00000
139 -3.9073 1.00000
140 -3.9038 1.00000
141 -3.9024 1.00000
142 -3.8988 1.00000
143 -3.8943 1.00000
144 -3.8912 1.00000
145 -3.8846 1.00000
146 -3.8841 1.00000
147 -3.8705 1.00000
148 -3.7735 1.00000
149 -3.7714 1.00000
150 -3.6758 1.00000
151 -3.6743 1.00000
152 -3.6694 1.00000
153 -3.6676 1.00000
154 -3.6641 1.00000
155 -3.6588 1.00000
156 -3.5811 1.00000
157 -3.5767 1.00000
158 -3.5704 1.00000
159 -3.5095 1.00000
160 -3.4227 1.00000
161 -3.4173 1.00000
162 -3.4141 1.00000
163 -3.4127 1.00000
164 -3.4074 1.00000
165 -3.4051 1.00000
166 -3.3479 1.00000
167 -3.3136 1.00000
168 -3.3114 1.00000
169 -3.3063 1.00000
170 -3.3024 1.00000
171 -3.2972 1.00000
172 -3.2942 1.00000
173 -3.2875 1.00000
174 -3.2611 1.00000
175 -3.2455 1.00000
176 -3.2386 1.00000
177 -3.2329 1.00000
178 -3.2261 1.00000
179 -3.2251 1.00000
180 -3.2209 1.00000
181 -3.2182 1.00000
182 -3.2160 1.00000
183 -3.2145 1.00000
184 -3.2128 1.00000
185 -3.2106 1.00000
186 -3.2078 1.00000
187 -3.2069 1.00000
188 -3.2035 1.00000
189 -3.1991 1.00000
190 -3.1978 1.00000
191 -3.1932 1.00000
192 -3.1912 1.00000
193 -3.1881 1.00000
194 -3.1648 1.00000
195 -3.0974 1.00000
196 -3.0863 1.00000
197 -3.0789 1.00000
198 -3.0727 1.00000
199 -3.0701 1.00000
200 -3.0566 1.00000
201 -3.0442 1.00000
202 -3.0199 1.00000
203 -3.0176 1.00000
204 -3.0081 1.00000
205 -3.0026 1.00000
206 -2.9977 1.00000
207 -2.9538 1.00000
208 -2.9425 1.00000
209 -2.9206 1.00000
210 -2.9181 1.00000
211 -2.9099 1.00000
212 -2.8951 1.00000
213 -2.8909 1.00000
214 -2.8883 1.00000
215 -2.8766 1.00000
216 -2.8014 1.00000
217 -2.6835 1.00000
218 -2.5162 1.00000
219 -2.5142 1.00000
220 -2.5090 1.00000
221 -2.5056 1.00000
222 -2.5024 1.00000
223 -2.5005 1.00000
224 -2.4777 1.00000
225 -2.4510 1.00000
226 -2.4467 1.00000
227 -2.4431 1.00000
228 -2.4426 1.00000
229 -2.4369 1.00000
230 -2.4316 1.00000
231 -2.3902 1.00000
232 -2.3838 1.00000
233 -2.3791 1.00000
234 -2.3272 1.00000
235 -2.3111 1.00000
236 -2.2939 1.00000
237 -2.2431 1.00000
238 -2.2385 1.00000
239 -2.2373 1.00000
240 -2.2328 1.00000
241 -2.2324 1.00000
242 -2.2271 1.00000
243 -2.1580 1.00000
244 -2.1492 1.00000
245 -2.1474 1.00000
246 -2.1380 1.00000
247 -2.1197 1.00000
248 -2.0427 1.00000
249 -1.8679 1.00000
250 -1.8565 1.00000
251 -1.8523 1.00000
252 -1.8474 1.00000
253 -1.8461 1.00000
254 -1.8421 1.00000
255 -1.8082 1.00000
256 -1.7892 1.00000
257 -1.7729 1.00000
258 -1.7704 1.00000
259 -1.7648 1.00000
260 -1.7621 1.00000
261 -1.7607 1.00000
262 -1.7576 1.00000
263 -1.7350 1.00000
264 -1.7340 1.00000
265 -1.7297 1.00000
266 -1.7265 1.00000
267 -1.7259 1.00000
268 -1.7199 1.00000
269 -1.5629 1.00000
270 -1.5574 1.00000
271 -1.5533 1.00000
272 -1.5494 1.00000
273 -1.5453 1.00000
274 -1.5434 1.00000
275 -1.5059 1.00000
276 -1.4887 1.00000
277 -1.4879 1.00000
278 -1.4797 1.00000
279 -1.4775 1.00000
280 -1.4486 1.00000
281 -1.4420 1.00000
282 -1.4337 1.00000
283 -1.4321 1.00000
284 -1.4264 1.00000
285 -1.4153 1.00000
286 -1.4068 1.00000
287 -1.3976 1.00000
288 -1.3050 1.00000
289 -1.2822 1.00000
290 -1.2793 1.00000
291 -1.2745 1.00000
292 -1.2710 1.00000
293 -1.2638 1.00000
294 -1.2602 1.00000
295 -1.1651 1.00000
296 -1.1620 1.00000
297 -1.1581 1.00000
298 -0.9865 1.00000
299 -0.9755 1.00000
300 -0.9572 1.00000
301 -0.7604 1.00000
302 -0.7555 1.00000
303 -0.7526 1.00000
304 -0.7518 1.00000
305 -0.7484 1.00000
306 -0.7476 1.00000
307 -0.6882 1.00000
308 -0.6840 1.00000
309 -0.6137 1.00000
310 -0.5625 1.00000
311 -0.5581 1.00000
312 -0.5524 1.00000
313 -0.5504 1.00000
314 -0.5371 1.00000
315 -0.5025 1.00000
316 -0.4388 1.00000
317 -0.4281 1.00000
318 -0.4070 1.00000
319 -0.3521 1.00057
320 -0.3500 1.00069
321 -0.3485 1.00079
322 -0.2459 0.88573
323 -0.2323 0.71074
324 -0.1885 0.07253
325 -0.1875 0.06409
326 -0.1840 0.03724
327 -0.1819 0.02385
328 -0.1784 0.00507
329 -0.1759 -0.00584
330 -0.1731 -0.01559
331 -0.1726 -0.01716
332 -0.1712 -0.02086
333 -0.1641 -0.03292
334 -0.1625 -0.03416
335 -0.1557 -0.03510
336 -0.1195 -0.00807
337 -0.1185 -0.00754
338 -0.1153 -0.00607
339 0.0219 -0.00000
340 0.0413 -0.00000
341 0.0489 -0.00000
342 0.0587 -0.00000
343 0.0597 -0.00000
344 0.0625 -0.00000
345 0.0628 -0.00000
346 0.0682 -0.00000
347 0.0785 -0.00000
348 0.0809 -0.00000
349 0.0845 -0.00000
350 0.0871 -0.00000
351 0.0894 -0.00000
352 0.0912 -0.00000
353 0.1632 -0.00000
354 0.3668 -0.00000
355 0.3686 -0.00000
356 0.3700 -0.00000
357 0.3938 -0.00000
358 0.3941 -0.00000
359 0.3958 -0.00000
360 0.4510 -0.00000
361 0.7238 -0.00000
362 0.7365 -0.00000
363 0.7579 -0.00000
364 1.8477 0.00000
365 1.8478 0.00000
366 1.8499 0.00000
367 1.8501 0.00000
368 1.8510 0.00000
369 1.8523 0.00000
370 2.0084 0.00000
371 2.1369 0.00000
372 2.1587 0.00000
373 2.1660 0.00000
374 2.1682 0.00000
375 2.1728 0.00000
376 2.1816 0.00000
377 2.2064 0.00000
378 2.2613 0.00000
379 2.3483 0.00000
380 2.3779 0.00000
381 2.3839 0.00000
382 2.3898 0.00000
383 2.3919 0.00000
384 2.4396 0.00000
385 2.5014 0.00000
386 2.5144 0.00000
387 2.5289 0.00000
388 2.5554 0.00000
389 2.8589 0.00000
390 2.8635 0.00000
391 2.8774 0.00000
392 3.4642 0.00000
393 3.4906 0.00000
394 3.4942 0.00000
395 3.5143 0.00000
396 3.5367 0.00000
397 3.5668 0.00000
398 4.3397 0.00000
399 4.4330 0.00000
400 4.4489 0.00000
401 4.4753 0.00000
402 4.5129 0.00000
403 4.5465 0.00000
404 4.6767 0.00000
405 4.8577 0.00000
406 5.1240 0.00000
407 5.2511 0.00000
408 5.3274 0.00000
409 5.3528 0.00000
410 5.3747 0.00000
411 5.3988 0.00000
412 5.4090 0.00000
413 5.4732 0.00000
414 5.5542 0.00000
415 5.7765 0.00000
416 5.8072 0.00000
417 5.8175 0.00000
418 5.8757 0.00000
419 5.9204 0.00000
420 5.9437 0.00000
421 5.9928 0.00000
422 6.1506 0.00000
423 6.3098 0.00000
424 6.3170 0.00000
425 6.3796 0.00000
426 6.3954 0.00000
427 6.4071 0.00000
428 6.4743 0.00000
429 6.4846 0.00000
430 6.5554 0.00000
431 6.7265 0.00000
432 6.7636 0.00000
433 6.8249 0.00000
434 6.8488 0.00000
435 6.8709 0.00000
436 6.9272 0.00000
437 7.0220 0.00000
438 7.1286 0.00000
439 7.1649 0.00000
440 7.2062 0.00000
441 7.2484 0.00000
442 7.2869 0.00000
443 7.3209 0.00000
444 7.3553 0.00000
445 7.3866 0.00000
446 7.4062 0.00000
447 7.4710 0.00000
448 7.4957 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6028 1.00000
2 -21.2599 1.00000
3 -20.8543 1.00000
4 -20.1203 1.00000
5 -12.1859 1.00000
6 -9.7146 1.00000
7 -9.5702 1.00000
8 -8.8954 1.00000
9 -8.6648 1.00000
10 -8.2848 1.00000
11 -8.2831 1.00000
12 -8.2161 1.00000
13 -7.5817 1.00000
14 -7.3962 1.00000
15 -7.3939 1.00000
16 -7.3088 1.00000
17 -7.2654 1.00000
18 -7.0955 1.00000
19 -7.0660 1.00000
20 -7.0590 1.00000
21 -7.0524 1.00000
22 -7.0456 1.00000
23 -6.8803 1.00000
24 -6.8768 1.00000
25 -6.8232 1.00000
26 -6.7606 1.00000
27 -6.7214 1.00000
28 -6.7202 1.00000
29 -6.6836 1.00000
30 -6.6551 1.00000
31 -6.6527 1.00000
32 -6.5951 1.00000
33 -6.5505 1.00000
34 -6.5449 1.00000
35 -6.5127 1.00000
36 -6.4392 1.00000
37 -6.4370 1.00000
38 -6.4257 1.00000
39 -6.3314 1.00000
40 -6.3211 1.00000
41 -6.3189 1.00000
42 -6.2947 1.00000
43 -6.2906 1.00000
44 -6.1853 1.00000
45 -6.1791 1.00000
46 -6.1698 1.00000
47 -6.1318 1.00000
48 -6.0802 1.00000
49 -6.0723 1.00000
50 -6.0090 1.00000
51 -6.0071 1.00000
52 -5.9828 1.00000
53 -5.9782 1.00000
54 -5.9582 1.00000
55 -5.9543 1.00000
56 -5.9469 1.00000
57 -5.9315 1.00000
58 -5.9190 1.00000
59 -5.9163 1.00000
60 -5.9106 1.00000
61 -5.9044 1.00000
62 -5.9017 1.00000
63 -5.8975 1.00000
64 -5.8213 1.00000
65 -5.8192 1.00000
66 -5.7498 1.00000
67 -5.7464 1.00000
68 -5.6941 1.00000
69 -5.6605 1.00000
70 -5.6500 1.00000
71 -5.5776 1.00000
72 -5.5701 1.00000
73 -5.5600 1.00000
74 -5.5561 1.00000
75 -5.4924 1.00000
76 -5.4897 1.00000
77 -5.4022 1.00000
78 -5.3674 1.00000
79 -5.3417 1.00000
80 -5.2568 1.00000
81 -5.2455 1.00000
82 -5.1908 1.00000
83 -5.1889 1.00000
84 -5.1424 1.00000
85 -5.1301 1.00000
86 -5.1082 1.00000
87 -5.0405 1.00000
88 -5.0336 1.00000
89 -5.0168 1.00000
90 -5.0114 1.00000
91 -4.9746 1.00000
92 -4.9694 1.00000
93 -4.9483 1.00000
94 -4.9325 1.00000
95 -4.9049 1.00000
96 -4.8487 1.00000
97 -4.8449 1.00000
98 -4.7900 1.00000
99 -4.7835 1.00000
100 -4.7439 1.00000
101 -4.7395 1.00000
102 -4.7172 1.00000
103 -4.7119 1.00000
104 -4.7062 1.00000
105 -4.6692 1.00000
106 -4.6668 1.00000
107 -4.5918 1.00000
108 -4.5888 1.00000
109 -4.5669 1.00000
110 -4.5544 1.00000
111 -4.5269 1.00000
112 -4.5196 1.00000
113 -4.4807 1.00000
114 -4.4716 1.00000
115 -4.4473 1.00000
116 -4.4286 1.00000
117 -4.3414 1.00000
118 -4.3330 1.00000
119 -4.3210 1.00000
120 -4.2912 1.00000
121 -4.2849 1.00000
122 -4.2273 1.00000
123 -4.2125 1.00000
124 -4.1512 1.00000
125 -4.1334 1.00000
126 -4.1291 1.00000
127 -4.1258 1.00000
128 -4.0977 1.00000
129 -4.0897 1.00000
130 -4.0625 1.00000
131 -4.0310 1.00000
132 -4.0222 1.00000
133 -4.0190 1.00000
134 -4.0087 1.00000
135 -3.9847 1.00000
136 -3.9742 1.00000
137 -3.9507 1.00000
138 -3.9420 1.00000
139 -3.9212 1.00000
140 -3.9164 1.00000
141 -3.8993 1.00000
142 -3.8953 1.00000
143 -3.8611 1.00000
144 -3.8327 1.00000
145 -3.8118 1.00000
146 -3.7375 1.00000
147 -3.7341 1.00000
148 -3.7207 1.00000
149 -3.7189 1.00000
150 -3.7097 1.00000
151 -3.7026 1.00000
152 -3.6787 1.00000
153 -3.6519 1.00000
154 -3.6326 1.00000
155 -3.6195 1.00000
156 -3.5959 1.00000
157 -3.5915 1.00000
158 -3.5742 1.00000
159 -3.5576 1.00000
160 -3.5364 1.00000
161 -3.5169 1.00000
162 -3.5109 1.00000
163 -3.5075 1.00000
164 -3.5009 1.00000
165 -3.4969 1.00000
166 -3.4682 1.00000
167 -3.4550 1.00000
168 -3.4474 1.00000
169 -3.4307 1.00000
170 -3.3939 1.00000
171 -3.3889 1.00000
172 -3.3777 1.00000
173 -3.3629 1.00000
174 -3.3530 1.00000
175 -3.3449 1.00000
176 -3.3360 1.00000
177 -3.3239 1.00000
178 -3.3106 1.00000
179 -3.3074 1.00000
180 -3.2993 1.00000
181 -3.2881 1.00000
182 -3.2504 1.00000
183 -3.2277 1.00000
184 -3.2204 1.00000
185 -3.2044 1.00000
186 -3.1932 1.00000
187 -3.1888 1.00000
188 -3.1790 1.00000
189 -3.1667 1.00000
190 -3.1537 1.00000
191 -3.1484 1.00000
192 -3.1441 1.00000
193 -3.1403 1.00000
194 -3.1239 1.00000
195 -3.1157 1.00000
196 -3.1093 1.00000
197 -3.1024 1.00000
198 -3.0440 1.00000
199 -3.0429 1.00000
200 -2.9770 1.00000
201 -2.9489 1.00000
202 -2.9275 1.00000
203 -2.9077 1.00000
204 -2.8616 1.00000
205 -2.8521 1.00000
206 -2.8419 1.00000
207 -2.8279 1.00000
208 -2.8149 1.00000
209 -2.7814 1.00000
210 -2.7322 1.00000
211 -2.7258 1.00000
212 -2.7216 1.00000
213 -2.7090 1.00000
214 -2.6981 1.00000
215 -2.6008 1.00000
216 -2.5692 1.00000
217 -2.5571 1.00000
218 -2.5516 1.00000
219 -2.5388 1.00000
220 -2.5129 1.00000
221 -2.4809 1.00000
222 -2.3967 1.00000
223 -2.3893 1.00000
224 -2.3881 1.00000
225 -2.3841 1.00000
226 -2.3808 1.00000
227 -2.3772 1.00000
228 -2.3716 1.00000
229 -2.3562 1.00000
230 -2.3500 1.00000
231 -2.3453 1.00000
232 -2.3415 1.00000
233 -2.3117 1.00000
234 -2.2919 1.00000
235 -2.2775 1.00000
236 -2.2712 1.00000
237 -2.2511 1.00000
238 -2.1853 1.00000
239 -2.1835 1.00000
240 -2.1673 1.00000
241 -2.1619 1.00000
242 -2.1251 1.00000
243 -2.1160 1.00000
244 -2.0950 1.00000
245 -2.0444 1.00000
246 -2.0022 1.00000
247 -1.9770 1.00000
248 -1.9553 1.00000
249 -1.9406 1.00000
250 -1.9291 1.00000
251 -1.9114 1.00000
252 -1.9034 1.00000
253 -1.8204 1.00000
254 -1.8132 1.00000
255 -1.7962 1.00000
256 -1.7681 1.00000
257 -1.7222 1.00000
258 -1.7197 1.00000
259 -1.6351 1.00000
260 -1.6160 1.00000
261 -1.6114 1.00000
262 -1.5889 1.00000
263 -1.5859 1.00000
264 -1.5712 1.00000
265 -1.5683 1.00000
266 -1.5248 1.00000
267 -1.5162 1.00000
268 -1.4445 1.00000
269 -1.4270 1.00000
270 -1.4076 1.00000
271 -1.4037 1.00000
272 -1.4000 1.00000
273 -1.3872 1.00000
274 -1.3554 1.00000
275 -1.3436 1.00000
276 -1.3285 1.00000
277 -1.3227 1.00000
278 -1.3184 1.00000
279 -1.3139 1.00000
280 -1.3044 1.00000
281 -1.2826 1.00000
282 -1.2749 1.00000
283 -1.2661 1.00000
284 -1.2344 1.00000
285 -1.2221 1.00000
286 -1.1983 1.00000
287 -1.1890 1.00000
288 -1.1656 1.00000
289 -1.1542 1.00000
290 -1.1162 1.00000
291 -1.1118 1.00000
292 -1.0709 1.00000
293 -1.0530 1.00000
294 -1.0516 1.00000
295 -1.0490 1.00000
296 -1.0388 1.00000
297 -1.0139 1.00000
298 -0.8917 1.00000
299 -0.8865 1.00000
300 -0.8521 1.00000
301 -0.8367 1.00000
302 -0.8291 1.00000
303 -0.8229 1.00000
304 -0.7994 1.00000
305 -0.7762 1.00000
306 -0.7668 1.00000
307 -0.7202 1.00000
308 -0.7105 1.00000
309 -0.6932 1.00000
310 -0.6620 1.00000
311 -0.6477 1.00000
312 -0.6448 1.00000
313 -0.6365 1.00000
314 -0.5952 1.00000
315 -0.5837 1.00000
316 -0.5798 1.00000
317 -0.5362 1.00000
318 -0.5319 1.00000
319 -0.5236 1.00000
320 -0.5161 1.00000
321 -0.4679 1.00000
322 -0.4622 1.00000
323 -0.4302 1.00000
324 -0.4275 1.00000
325 -0.4081 1.00000
326 -0.4034 1.00000
327 -0.4006 1.00000
328 -0.3856 1.00001
329 -0.3839 1.00002
330 -0.3533 1.00050
331 -0.3469 1.00093
332 -0.3382 1.00198
333 -0.3363 1.00231
334 -0.3326 1.00312
335 -0.3195 1.00796
336 -0.3106 1.01354
337 -0.2291 0.66064
338 -0.2112 0.36394
339 -0.2066 0.29049
340 -0.2031 0.24002
341 -0.1541 -0.03453
342 -0.1491 -0.03154
343 -0.1433 -0.02668
344 -0.1354 -0.01947
345 -0.1333 -0.01758
346 -0.1301 -0.01496
347 -0.1042 -0.00266
348 -0.1014 -0.00212
349 0.0197 -0.00000
350 0.0507 -0.00000
351 0.0590 -0.00000
352 0.0842 -0.00000
353 0.0873 -0.00000
354 0.1151 -0.00000
355 0.1193 -0.00000
356 0.1305 -0.00000
357 0.3232 -0.00000
358 0.4370 -0.00000
359 0.4579 -0.00000
360 0.4594 -0.00000
361 0.5584 -0.00000
362 0.5909 -0.00000
363 0.6401 -0.00000
364 0.6467 -0.00000
365 0.6969 -0.00000
366 1.2714 0.00000
367 1.3928 0.00000
368 1.4021 0.00000
369 1.4840 0.00000
370 1.5642 0.00000
371 1.6611 0.00000
372 1.6994 0.00000
373 1.7652 0.00000
374 1.7683 0.00000
375 1.8724 0.00000
376 1.9238 0.00000
377 2.0802 0.00000
378 2.1041 0.00000
379 2.2455 0.00000
380 2.2892 0.00000
381 2.3822 0.00000
382 2.7505 0.00000
383 2.7636 0.00000
384 2.7856 0.00000
385 2.8222 0.00000
386 3.0072 0.00000
387 3.0810 0.00000
388 3.3112 0.00000
389 3.3144 0.00000
390 3.3415 0.00000
391 3.3673 0.00000
392 3.7629 0.00000
393 3.8052 0.00000
394 3.9569 0.00000
395 3.9949 0.00000
396 4.0370 0.00000
397 4.0877 0.00000
398 4.1082 0.00000
399 4.2353 0.00000
400 4.2572 0.00000
401 4.5243 0.00000
402 5.0065 0.00000
403 5.0366 0.00000
404 5.0483 0.00000
405 5.0994 0.00000
406 5.2439 0.00000
407 5.2759 0.00000
408 5.3802 0.00000
409 5.4101 0.00000
410 5.4453 0.00000
411 5.4538 0.00000
412 5.5070 0.00000
413 5.5728 0.00000
414 5.7393 0.00000
415 5.7567 0.00000
416 5.8258 0.00000
417 5.8632 0.00000
418 5.9208 0.00000
419 5.9385 0.00000
420 5.9633 0.00000
421 5.9750 0.00000
422 5.9807 0.00000
423 5.9965 0.00000
424 6.0117 0.00000
425 6.0574 0.00000
426 6.0840 0.00000
427 6.2106 0.00000
428 6.2745 0.00000
429 6.3933 0.00000
430 6.4628 0.00000
431 6.5151 0.00000
432 6.6237 0.00000
433 6.6549 0.00000
434 6.6857 0.00000
435 6.7180 0.00000
436 6.7648 0.00000
437 6.7784 0.00000
438 6.8253 0.00000
439 6.8549 0.00000
440 6.8891 0.00000
441 6.9252 0.00000
442 6.9631 0.00000
443 7.0111 0.00000
444 7.0934 0.00000
445 7.1445 0.00000
446 7.2069 0.00000
447 7.2388 0.00000
448 7.4285 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6028 1.00000
2 -21.2599 1.00000
3 -20.8543 1.00000
4 -20.1204 1.00000
5 -12.1858 1.00000
6 -9.7145 1.00000
7 -9.5701 1.00000
8 -8.8947 1.00000
9 -8.6656 1.00000
10 -8.2847 1.00000
11 -8.2831 1.00000
12 -8.2162 1.00000
13 -7.5813 1.00000
14 -7.3957 1.00000
15 -7.3943 1.00000
16 -7.3134 1.00000
17 -7.2626 1.00000
18 -7.0950 1.00000
19 -7.0658 1.00000
20 -7.0574 1.00000
21 -7.0513 1.00000
22 -7.0462 1.00000
23 -6.8803 1.00000
24 -6.8777 1.00000
25 -6.8229 1.00000
26 -6.7605 1.00000
27 -6.7205 1.00000
28 -6.7196 1.00000
29 -6.6831 1.00000
30 -6.6554 1.00000
31 -6.6539 1.00000
32 -6.5941 1.00000
33 -6.5526 1.00000
34 -6.5458 1.00000
35 -6.5116 1.00000
36 -6.4387 1.00000
37 -6.4374 1.00000
38 -6.4245 1.00000
39 -6.3330 1.00000
40 -6.3194 1.00000
41 -6.3189 1.00000
42 -6.2933 1.00000
43 -6.2909 1.00000
44 -6.1846 1.00000
45 -6.1795 1.00000
46 -6.1651 1.00000
47 -6.1250 1.00000
48 -6.0846 1.00000
49 -6.0728 1.00000
50 -6.0127 1.00000
51 -6.0093 1.00000
52 -5.9881 1.00000
53 -5.9798 1.00000
54 -5.9628 1.00000
55 -5.9543 1.00000
56 -5.9395 1.00000
57 -5.9291 1.00000
58 -5.9201 1.00000
59 -5.9176 1.00000
60 -5.9131 1.00000
61 -5.9035 1.00000
62 -5.9011 1.00000
63 -5.8980 1.00000
64 -5.8271 1.00000
65 -5.8192 1.00000
66 -5.7505 1.00000
67 -5.7475 1.00000
68 -5.6861 1.00000
69 -5.6658 1.00000
70 -5.6493 1.00000
71 -5.5811 1.00000
72 -5.5708 1.00000
73 -5.5605 1.00000
74 -5.5576 1.00000
75 -5.4929 1.00000
76 -5.4895 1.00000
77 -5.4162 1.00000
78 -5.3686 1.00000
79 -5.3327 1.00000
80 -5.2519 1.00000
81 -5.2358 1.00000
82 -5.1903 1.00000
83 -5.1869 1.00000
84 -5.1407 1.00000
85 -5.1380 1.00000
86 -5.1053 1.00000
87 -5.0409 1.00000
88 -5.0347 1.00000
89 -5.0151 1.00000
90 -5.0073 1.00000
91 -4.9716 1.00000
92 -4.9681 1.00000
93 -4.9465 1.00000
94 -4.9398 1.00000
95 -4.9013 1.00000
96 -4.8478 1.00000
97 -4.8437 1.00000
98 -4.7889 1.00000
99 -4.7834 1.00000
100 -4.7443 1.00000
101 -4.7402 1.00000
102 -4.7187 1.00000
103 -4.7080 1.00000
104 -4.7068 1.00000
105 -4.6714 1.00000
106 -4.6652 1.00000
107 -4.5924 1.00000
108 -4.5865 1.00000
109 -4.5591 1.00000
110 -4.5560 1.00000
111 -4.5258 1.00000
112 -4.5158 1.00000
113 -4.4862 1.00000
114 -4.4706 1.00000
115 -4.4607 1.00000
116 -4.4302 1.00000
117 -4.3355 1.00000
118 -4.3307 1.00000
119 -4.3233 1.00000
120 -4.2918 1.00000
121 -4.2858 1.00000
122 -4.2312 1.00000
123 -4.2144 1.00000
124 -4.1537 1.00000
125 -4.1360 1.00000
126 -4.1306 1.00000
127 -4.1282 1.00000
128 -4.0955 1.00000
129 -4.0873 1.00000
130 -4.0510 1.00000
131 -4.0365 1.00000
132 -4.0238 1.00000
133 -4.0195 1.00000
134 -4.0152 1.00000
135 -3.9944 1.00000
136 -3.9756 1.00000
137 -3.9495 1.00000
138 -3.9406 1.00000
139 -3.9205 1.00000
140 -3.9043 1.00000
141 -3.8974 1.00000
142 -3.8906 1.00000
143 -3.8550 1.00000
144 -3.8346 1.00000
145 -3.8122 1.00000
146 -3.7355 1.00000
147 -3.7310 1.00000
148 -3.7234 1.00000
149 -3.7185 1.00000
150 -3.7124 1.00000
151 -3.7033 1.00000
152 -3.6784 1.00000
153 -3.6570 1.00000
154 -3.6324 1.00000
155 -3.6223 1.00000
156 -3.5942 1.00000
157 -3.5892 1.00000
158 -3.5739 1.00000
159 -3.5618 1.00000
160 -3.5363 1.00000
161 -3.5133 1.00000
162 -3.5100 1.00000
163 -3.5042 1.00000
164 -3.4989 1.00000
165 -3.4915 1.00000
166 -3.4636 1.00000
167 -3.4569 1.00000
168 -3.4464 1.00000
169 -3.4270 1.00000
170 -3.3928 1.00000
171 -3.3859 1.00000
172 -3.3789 1.00000
173 -3.3550 1.00000
174 -3.3480 1.00000
175 -3.3445 1.00000
176 -3.3350 1.00000
177 -3.3230 1.00000
178 -3.3109 1.00000
179 -3.3049 1.00000
180 -3.2900 1.00000
181 -3.2859 1.00000
182 -3.2570 1.00000
183 -3.2279 1.00000
184 -3.2203 1.00000
185 -3.2055 1.00000
186 -3.1961 1.00000
187 -3.1894 1.00000
188 -3.1765 1.00000
189 -3.1676 1.00000
190 -3.1594 1.00000
191 -3.1524 1.00000
192 -3.1483 1.00000
193 -3.1456 1.00000
194 -3.1276 1.00000
195 -3.1174 1.00000
196 -3.1105 1.00000
197 -3.1034 1.00000
198 -3.0586 1.00000
199 -3.0435 1.00000
200 -2.9733 1.00000
201 -2.9469 1.00000
202 -2.9298 1.00000
203 -2.9033 1.00000
204 -2.8636 1.00000
205 -2.8538 1.00000
206 -2.8409 1.00000
207 -2.8314 1.00000
208 -2.8187 1.00000
209 -2.7797 1.00000
210 -2.7414 1.00000
211 -2.7274 1.00000
212 -2.7206 1.00000
213 -2.7184 1.00000
214 -2.6823 1.00000
215 -2.5954 1.00000
216 -2.5651 1.00000
217 -2.5562 1.00000
218 -2.5487 1.00000
219 -2.5450 1.00000
220 -2.5170 1.00000
221 -2.4949 1.00000
222 -2.3951 1.00000
223 -2.3924 1.00000
224 -2.3875 1.00000
225 -2.3842 1.00000
226 -2.3804 1.00000
227 -2.3757 1.00000
228 -2.3717 1.00000
229 -2.3648 1.00000
230 -2.3498 1.00000
231 -2.3415 1.00000
232 -2.3279 1.00000
233 -2.3098 1.00000
234 -2.2857 1.00000
235 -2.2841 1.00000
236 -2.2714 1.00000
237 -2.2596 1.00000
238 -2.1809 1.00000
239 -2.1766 1.00000
240 -2.1735 1.00000
241 -2.1669 1.00000
242 -2.1254 1.00000
243 -2.1131 1.00000
244 -2.0900 1.00000
245 -2.0247 1.00000
246 -2.0012 1.00000
247 -1.9778 1.00000
248 -1.9622 1.00000
249 -1.9445 1.00000
250 -1.9300 1.00000
251 -1.9104 1.00000
252 -1.9032 1.00000
253 -1.8236 1.00000
254 -1.8139 1.00000
255 -1.7967 1.00000
256 -1.7833 1.00000
257 -1.7220 1.00000
258 -1.7182 1.00000
259 -1.6377 1.00000
260 -1.6157 1.00000
261 -1.6133 1.00000
262 -1.5889 1.00000
263 -1.5818 1.00000
264 -1.5711 1.00000
265 -1.5692 1.00000
266 -1.5251 1.00000
267 -1.5117 1.00000
268 -1.4423 1.00000
269 -1.4266 1.00000
270 -1.4059 1.00000
271 -1.4029 1.00000
272 -1.3949 1.00000
273 -1.3843 1.00000
274 -1.3582 1.00000
275 -1.3456 1.00000
276 -1.3280 1.00000
277 -1.3218 1.00000
278 -1.3195 1.00000
279 -1.3150 1.00000
280 -1.3026 1.00000
281 -1.2824 1.00000
282 -1.2762 1.00000
283 -1.2602 1.00000
284 -1.2472 1.00000
285 -1.2192 1.00000
286 -1.2014 1.00000
287 -1.1896 1.00000
288 -1.1689 1.00000
289 -1.1588 1.00000
290 -1.1171 1.00000
291 -1.1113 1.00000
292 -1.0714 1.00000
293 -1.0536 1.00000
294 -1.0522 1.00000
295 -1.0435 1.00000
296 -1.0388 1.00000
297 -1.0149 1.00000
298 -0.8914 1.00000
299 -0.8851 1.00000
300 -0.8531 1.00000
301 -0.8373 1.00000
302 -0.8291 1.00000
303 -0.8233 1.00000
304 -0.7813 1.00000
305 -0.7751 1.00000
306 -0.7716 1.00000
307 -0.7200 1.00000
308 -0.7104 1.00000
309 -0.6957 1.00000
310 -0.6610 1.00000
311 -0.6497 1.00000
312 -0.6455 1.00000
313 -0.6292 1.00000
314 -0.5955 1.00000
315 -0.5835 1.00000
316 -0.5799 1.00000
317 -0.5394 1.00000
318 -0.5281 1.00000
319 -0.5265 1.00000
320 -0.5129 1.00000
321 -0.4695 1.00000
322 -0.4636 1.00000
323 -0.4334 1.00000
324 -0.4266 1.00000
325 -0.4059 1.00000
326 -0.4033 1.00000
327 -0.3978 1.00000
328 -0.3868 1.00001
329 -0.3831 1.00002
330 -0.3536 1.00049
331 -0.3458 1.00102
332 -0.3415 1.00149
333 -0.3357 1.00244
334 -0.3324 1.00317
335 -0.3232 1.00620
336 -0.3083 1.01525
337 -0.2325 0.71369
338 -0.2132 0.39566
339 -0.2079 0.31090
340 -0.2030 0.23861
341 -0.1555 -0.03506
342 -0.1496 -0.03195
343 -0.1439 -0.02718
344 -0.1384 -0.02214
345 -0.1362 -0.02013
346 -0.1294 -0.01443
347 -0.1035 -0.00252
348 -0.1015 -0.00214
349 0.0199 -0.00000
350 0.0507 -0.00000
351 0.0597 -0.00000
352 0.0884 -0.00000
353 0.0906 -0.00000
354 0.1169 -0.00000
355 0.1209 -0.00000
356 0.1310 -0.00000
357 0.3228 -0.00000
358 0.4371 -0.00000
359 0.4579 -0.00000
360 0.4602 -0.00000
361 0.5600 -0.00000
362 0.5898 -0.00000
363 0.6403 -0.00000
364 0.6512 -0.00000
365 0.7017 -0.00000
366 1.2729 0.00000
367 1.3925 0.00000
368 1.3995 0.00000
369 1.4905 0.00000
370 1.5636 0.00000
371 1.6657 0.00000
372 1.6969 0.00000
373 1.7657 0.00000
374 1.7664 0.00000
375 1.8738 0.00000
376 1.9135 0.00000
377 2.0875 0.00000
378 2.0952 0.00000
379 2.2402 0.00000
380 2.2833 0.00000
381 2.3840 0.00000
382 2.7460 0.00000
383 2.7718 0.00000
384 2.7844 0.00000
385 2.8347 0.00000
386 2.9960 0.00000
387 3.0621 0.00000
388 3.3122 0.00000
389 3.3145 0.00000
390 3.3471 0.00000
391 3.3711 0.00000
392 3.7647 0.00000
393 3.8045 0.00000
394 3.9578 0.00000
395 3.9772 0.00000
396 4.0445 0.00000
397 4.0905 0.00000
398 4.1158 0.00000
399 4.2390 0.00000
400 4.2588 0.00000
401 4.5755 0.00000
402 4.9191 0.00000
403 5.0343 0.00000
404 5.0481 0.00000
405 5.1100 0.00000
406 5.2511 0.00000
407 5.2587 0.00000
408 5.3544 0.00000
409 5.4230 0.00000
410 5.4444 0.00000
411 5.4649 0.00000
412 5.5115 0.00000
413 5.6196 0.00000
414 5.7333 0.00000
415 5.7486 0.00000
416 5.7972 0.00000
417 5.8863 0.00000
418 5.9327 0.00000
419 5.9499 0.00000
420 5.9755 0.00000
421 5.9808 0.00000
422 5.9839 0.00000
423 6.0024 0.00000
424 6.0284 0.00000
425 6.0742 0.00000
426 6.0934 0.00000
427 6.1802 0.00000
428 6.2553 0.00000
429 6.3923 0.00000
430 6.4542 0.00000
431 6.5016 0.00000
432 6.6018 0.00000
433 6.6632 0.00000
434 6.6902 0.00000
435 6.7373 0.00000
436 6.7611 0.00000
437 6.7792 0.00000
438 6.8127 0.00000
439 6.8491 0.00000
440 6.8737 0.00000
441 6.9396 0.00000
442 6.9681 0.00000
443 6.9968 0.00000
444 7.0365 0.00000
445 7.1028 0.00000
446 7.1295 0.00000
447 7.2602 0.00000
448 7.3328 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6028 1.00000
2 -21.2599 1.00000
3 -20.8543 1.00000
4 -20.1204 1.00000
5 -12.1858 1.00000
6 -9.7149 1.00000
7 -9.5700 1.00000
8 -8.8957 1.00000
9 -8.6645 1.00000
10 -8.2846 1.00000
11 -8.2829 1.00000
12 -8.2160 1.00000
13 -7.5813 1.00000
14 -7.3953 1.00000
15 -7.3926 1.00000
16 -7.3094 1.00000
17 -7.2684 1.00000
18 -7.0955 1.00000
19 -7.0664 1.00000
20 -7.0616 1.00000
21 -7.0521 1.00000
22 -7.0468 1.00000
23 -6.8790 1.00000
24 -6.8760 1.00000
25 -6.8227 1.00000
26 -6.7628 1.00000
27 -6.7214 1.00000
28 -6.7193 1.00000
29 -6.6806 1.00000
30 -6.6528 1.00000
31 -6.6522 1.00000
32 -6.5946 1.00000
33 -6.5530 1.00000
34 -6.5468 1.00000
35 -6.5120 1.00000
36 -6.4398 1.00000
37 -6.4376 1.00000
38 -6.4248 1.00000
39 -6.3304 1.00000
40 -6.3221 1.00000
41 -6.3192 1.00000
42 -6.2941 1.00000
43 -6.2915 1.00000
44 -6.1848 1.00000
45 -6.1822 1.00000
46 -6.1652 1.00000
47 -6.1239 1.00000
48 -6.0867 1.00000
49 -6.0708 1.00000
50 -6.0063 1.00000
51 -6.0048 1.00000
52 -5.9884 1.00000
53 -5.9765 1.00000
54 -5.9632 1.00000
55 -5.9549 1.00000
56 -5.9357 1.00000
57 -5.9303 1.00000
58 -5.9192 1.00000
59 -5.9150 1.00000
60 -5.9148 1.00000
61 -5.9027 1.00000
62 -5.9020 1.00000
63 -5.8994 1.00000
64 -5.8264 1.00000
65 -5.8197 1.00000
66 -5.7508 1.00000
67 -5.7471 1.00000
68 -5.6865 1.00000
69 -5.6670 1.00000
70 -5.6498 1.00000
71 -5.5797 1.00000
72 -5.5697 1.00000
73 -5.5606 1.00000
74 -5.5575 1.00000
75 -5.4947 1.00000
76 -5.4922 1.00000
77 -5.4147 1.00000
78 -5.3653 1.00000
79 -5.3358 1.00000
80 -5.2547 1.00000
81 -5.2324 1.00000
82 -5.1915 1.00000
83 -5.1827 1.00000
84 -5.1389 1.00000
85 -5.1350 1.00000
86 -5.1118 1.00000
87 -5.0399 1.00000
88 -5.0302 1.00000
89 -5.0187 1.00000
90 -5.0075 1.00000
91 -4.9752 1.00000
92 -4.9704 1.00000
93 -4.9437 1.00000
94 -4.9373 1.00000
95 -4.9105 1.00000
96 -4.8488 1.00000
97 -4.8426 1.00000
98 -4.7887 1.00000
99 -4.7806 1.00000
100 -4.7439 1.00000
101 -4.7377 1.00000
102 -4.7163 1.00000
103 -4.7094 1.00000
104 -4.7067 1.00000
105 -4.6768 1.00000
106 -4.6700 1.00000
107 -4.5919 1.00000
108 -4.5861 1.00000
109 -4.5677 1.00000
110 -4.5562 1.00000
111 -4.5240 1.00000
112 -4.5170 1.00000
113 -4.4771 1.00000
114 -4.4712 1.00000
115 -4.4489 1.00000
116 -4.4340 1.00000
117 -4.3375 1.00000
118 -4.3322 1.00000
119 -4.3277 1.00000
120 -4.2925 1.00000
121 -4.2802 1.00000
122 -4.2303 1.00000
123 -4.2159 1.00000
124 -4.1577 1.00000
125 -4.1388 1.00000
126 -4.1255 1.00000
127 -4.1178 1.00000
128 -4.0973 1.00000
129 -4.0888 1.00000
130 -4.0383 1.00000
131 -4.0275 1.00000
132 -4.0212 1.00000
133 -4.0194 1.00000
134 -4.0062 1.00000
135 -4.0032 1.00000
136 -3.9585 1.00000
137 -3.9492 1.00000
138 -3.9430 1.00000
139 -3.9273 1.00000
140 -3.9136 1.00000
141 -3.9055 1.00000
142 -3.8992 1.00000
143 -3.8575 1.00000
144 -3.8310 1.00000
145 -3.8237 1.00000
146 -3.7346 1.00000
147 -3.7244 1.00000
148 -3.7231 1.00000
149 -3.7135 1.00000
150 -3.7090 1.00000
151 -3.7023 1.00000
152 -3.6781 1.00000
153 -3.6434 1.00000
154 -3.6320 1.00000
155 -3.6191 1.00000
156 -3.5999 1.00000
157 -3.5964 1.00000
158 -3.5633 1.00000
159 -3.5559 1.00000
160 -3.5421 1.00000
161 -3.5249 1.00000
162 -3.5203 1.00000
163 -3.5096 1.00000
164 -3.5040 1.00000
165 -3.5014 1.00000
166 -3.4739 1.00000
167 -3.4678 1.00000
168 -3.4476 1.00000
169 -3.4330 1.00000
170 -3.3980 1.00000
171 -3.3894 1.00000
172 -3.3737 1.00000
173 -3.3691 1.00000
174 -3.3597 1.00000
175 -3.3506 1.00000
176 -3.3412 1.00000
177 -3.3299 1.00000
178 -3.3149 1.00000
179 -3.3092 1.00000
180 -3.3016 1.00000
181 -3.2893 1.00000
182 -3.2465 1.00000
183 -3.2345 1.00000
184 -3.2260 1.00000
185 -3.2005 1.00000
186 -3.1949 1.00000
187 -3.1886 1.00000
188 -3.1703 1.00000
189 -3.1541 1.00000
190 -3.1500 1.00000
191 -3.1447 1.00000
192 -3.1365 1.00000
193 -3.1285 1.00000
194 -3.1218 1.00000
195 -3.1175 1.00000
196 -3.1106 1.00000
197 -3.1045 1.00000
198 -3.0456 1.00000
199 -3.0376 1.00000
200 -2.9672 1.00000
201 -2.9505 1.00000
202 -2.9373 1.00000
203 -2.8936 1.00000
204 -2.8551 1.00000
205 -2.8530 1.00000
206 -2.8415 1.00000
207 -2.8346 1.00000
208 -2.8146 1.00000
209 -2.7681 1.00000
210 -2.7370 1.00000
211 -2.7319 1.00000
212 -2.7268 1.00000
213 -2.7211 1.00000
214 -2.6895 1.00000
215 -2.5992 1.00000
216 -2.5650 1.00000
217 -2.5598 1.00000
218 -2.5519 1.00000
219 -2.5442 1.00000
220 -2.5167 1.00000
221 -2.4886 1.00000
222 -2.3949 1.00000
223 -2.3922 1.00000
224 -2.3900 1.00000
225 -2.3871 1.00000
226 -2.3803 1.00000
227 -2.3745 1.00000
228 -2.3679 1.00000
229 -2.3644 1.00000
230 -2.3568 1.00000
231 -2.3457 1.00000
232 -2.3284 1.00000
233 -2.3128 1.00000
234 -2.2802 1.00000
235 -2.2770 1.00000
236 -2.2707 1.00000
237 -2.2583 1.00000
238 -2.1878 1.00000
239 -2.1821 1.00000
240 -2.1668 1.00000
241 -2.1642 1.00000
242 -2.1254 1.00000
243 -2.1078 1.00000
244 -2.0953 1.00000
245 -2.0246 1.00000
246 -2.0051 1.00000
247 -1.9732 1.00000
248 -1.9677 1.00000
249 -1.9312 1.00000
250 -1.9231 1.00000
251 -1.9171 1.00000
252 -1.9033 1.00000
253 -1.8200 1.00000
254 -1.8144 1.00000
255 -1.7950 1.00000
256 -1.7842 1.00000
257 -1.7197 1.00000
258 -1.7175 1.00000
259 -1.6297 1.00000
260 -1.6214 1.00000
261 -1.6190 1.00000
262 -1.5894 1.00000
263 -1.5858 1.00000
264 -1.5704 1.00000
265 -1.5647 1.00000
266 -1.5261 1.00000
267 -1.5141 1.00000
268 -1.4407 1.00000
269 -1.4232 1.00000
270 -1.4107 1.00000
271 -1.4045 1.00000
272 -1.3998 1.00000
273 -1.3922 1.00000
274 -1.3492 1.00000
275 -1.3470 1.00000
276 -1.3310 1.00000
277 -1.3208 1.00000
278 -1.3184 1.00000
279 -1.3106 1.00000
280 -1.3056 1.00000
281 -1.2798 1.00000
282 -1.2745 1.00000
283 -1.2660 1.00000
284 -1.2446 1.00000
285 -1.2202 1.00000
286 -1.2051 1.00000
287 -1.1883 1.00000
288 -1.1688 1.00000
289 -1.1495 1.00000
290 -1.1145 1.00000
291 -1.1114 1.00000
292 -1.0668 1.00000
293 -1.0549 1.00000
294 -1.0505 1.00000
295 -1.0448 1.00000
296 -1.0375 1.00000
297 -1.0216 1.00000
298 -0.8906 1.00000
299 -0.8841 1.00000
300 -0.8618 1.00000
301 -0.8411 1.00000
302 -0.8304 1.00000
303 -0.8246 1.00000
304 -0.7875 1.00000
305 -0.7785 1.00000
306 -0.7662 1.00000
307 -0.7222 1.00000
308 -0.7117 1.00000
309 -0.6908 1.00000
310 -0.6623 1.00000
311 -0.6482 1.00000
312 -0.6465 1.00000
313 -0.6295 1.00000
314 -0.5959 1.00000
315 -0.5832 1.00000
316 -0.5804 1.00000
317 -0.5361 1.00000
318 -0.5303 1.00000
319 -0.5240 1.00000
320 -0.5188 1.00000
321 -0.4721 1.00000
322 -0.4633 1.00000
323 -0.4303 1.00000
324 -0.4281 1.00000
325 -0.4091 1.00000
326 -0.4050 1.00000
327 -0.3998 1.00000
328 -0.3915 1.00001
329 -0.3831 1.00002
330 -0.3515 1.00060
331 -0.3469 1.00092
332 -0.3381 1.00199
333 -0.3354 1.00249
334 -0.3234 1.00613
335 -0.3160 1.00992
336 -0.3062 1.01696
337 -0.2227 0.55574
338 -0.2074 0.30320
339 -0.2051 0.26913
340 -0.1972 0.16288
341 -0.1502 -0.03233
342 -0.1452 -0.02838
343 -0.1373 -0.02118
344 -0.1347 -0.01879
345 -0.1323 -0.01674
346 -0.1308 -0.01554
347 -0.1034 -0.00248
348 -0.1016 -0.00214
349 0.0310 -0.00000
350 0.0473 -0.00000
351 0.0593 -0.00000
352 0.0792 -0.00000
353 0.0798 -0.00000
354 0.1122 -0.00000
355 0.1144 -0.00000
356 0.1305 -0.00000
357 0.3214 -0.00000
358 0.4419 -0.00000
359 0.4582 -0.00000
360 0.4587 -0.00000
361 0.5576 -0.00000
362 0.5840 -0.00000
363 0.6408 -0.00000
364 0.6476 -0.00000
365 0.7032 -0.00000
366 1.2720 0.00000
367 1.3970 0.00000
368 1.4022 0.00000
369 1.4863 0.00000
370 1.5482 0.00000
371 1.6633 0.00000
372 1.7023 0.00000
373 1.7651 0.00000
374 1.7670 0.00000
375 1.8685 0.00000
376 1.9365 0.00000
377 2.0901 0.00000
378 2.0919 0.00000
379 2.2638 0.00000
380 2.2734 0.00000
381 2.3636 0.00000
382 2.7506 0.00000
383 2.7702 0.00000
384 2.7960 0.00000
385 2.8118 0.00000
386 2.9938 0.00000
387 3.0594 0.00000
388 3.3119 0.00000
389 3.3173 0.00000
390 3.3390 0.00000
391 3.3697 0.00000
392 3.7733 0.00000
393 3.7999 0.00000
394 3.9404 0.00000
395 3.9972 0.00000
396 4.0355 0.00000
397 4.0885 0.00000
398 4.0964 0.00000
399 4.2395 0.00000
400 4.2634 0.00000
401 4.5655 0.00000
402 4.9459 0.00000
403 5.0208 0.00000
404 5.0491 0.00000
405 5.1231 0.00000
406 5.2501 0.00000
407 5.2883 0.00000
408 5.3530 0.00000
409 5.4271 0.00000
410 5.4498 0.00000
411 5.4744 0.00000
412 5.5087 0.00000
413 5.5890 0.00000
414 5.7354 0.00000
415 5.7467 0.00000
416 5.8293 0.00000
417 5.8477 0.00000
418 5.9209 0.00000
419 5.9416 0.00000
420 5.9618 0.00000
421 5.9781 0.00000
422 5.9834 0.00000
423 5.9922 0.00000
424 6.0219 0.00000
425 6.0592 0.00000
426 6.1235 0.00000
427 6.1525 0.00000
428 6.2561 0.00000
429 6.4040 0.00000
430 6.4846 0.00000
431 6.5180 0.00000
432 6.6060 0.00000
433 6.6726 0.00000
434 6.6925 0.00000
435 6.7318 0.00000
436 6.7664 0.00000
437 6.7868 0.00000
438 6.8041 0.00000
439 6.8258 0.00000
440 6.8703 0.00000
441 6.9234 0.00000
442 6.9538 0.00000
443 7.0019 0.00000
444 7.0144 0.00000
445 7.1238 0.00000
446 7.1946 0.00000
447 7.2363 0.00000
448 7.3625 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6029 1.00000
2 -21.2599 1.00000
3 -20.8544 1.00000
4 -20.1204 1.00000
5 -12.1858 1.00000
6 -9.7115 1.00000
7 -9.1159 1.00000
8 -9.1080 1.00000
9 -9.1047 1.00000
10 -8.6645 1.00000
11 -7.7800 1.00000
12 -7.7708 1.00000
13 -7.7643 1.00000
14 -7.4132 1.00000
15 -7.4118 1.00000
16 -7.4096 1.00000
17 -7.2964 1.00000
18 -6.9504 1.00000
19 -6.9422 1.00000
20 -6.9380 1.00000
21 -6.9331 1.00000
22 -6.9312 1.00000
23 -6.9300 1.00000
24 -6.7964 1.00000
25 -6.6708 1.00000
26 -6.6495 1.00000
27 -6.6422 1.00000
28 -6.6386 1.00000
29 -6.6367 1.00000
30 -6.6191 1.00000
31 -6.5876 1.00000
32 -6.5778 1.00000
33 -6.5749 1.00000
34 -6.5740 1.00000
35 -6.5701 1.00000
36 -6.5683 1.00000
37 -6.5667 1.00000
38 -6.4369 1.00000
39 -6.4321 1.00000
40 -6.4259 1.00000
41 -6.4250 1.00000
42 -6.4215 1.00000
43 -6.4177 1.00000
44 -6.3771 1.00000
45 -6.3734 1.00000
46 -6.3689 1.00000
47 -6.1325 1.00000
48 -6.1313 1.00000
49 -6.1281 1.00000
50 -6.1270 1.00000
51 -6.1247 1.00000
52 -6.1232 1.00000
53 -6.0088 1.00000
54 -6.0023 1.00000
55 -5.9993 1.00000
56 -5.9540 1.00000
57 -5.9355 1.00000
58 -5.9323 1.00000
59 -5.9282 1.00000
60 -5.9261 1.00000
61 -5.9241 1.00000
62 -5.6757 1.00000
63 -5.6504 1.00000
64 -5.6467 1.00000
65 -5.6313 1.00000
66 -5.6299 1.00000
67 -5.6258 1.00000
68 -5.6234 1.00000
69 -5.6223 1.00000
70 -5.6147 1.00000
71 -5.5971 1.00000
72 -5.5871 1.00000
73 -5.5839 1.00000
74 -5.5121 1.00000
75 -5.4942 1.00000
76 -5.4878 1.00000
77 -5.4829 1.00000
78 -5.4812 1.00000
79 -5.4780 1.00000
80 -5.3942 1.00000
81 -5.3612 1.00000
82 -5.3586 1.00000
83 -5.2958 1.00000
84 -5.1454 1.00000
85 -5.1419 1.00000
86 -5.1324 1.00000
87 -5.0205 1.00000
88 -5.0137 1.00000
89 -5.0113 1.00000
90 -5.0069 1.00000
91 -5.0055 1.00000
92 -4.9968 1.00000
93 -4.9857 1.00000
94 -4.9837 1.00000
95 -4.9780 1.00000
96 -4.9727 1.00000
97 -4.9529 1.00000
98 -4.8638 1.00000
99 -4.8628 1.00000
100 -4.8605 1.00000
101 -4.7574 1.00000
102 -4.6821 1.00000
103 -4.6740 1.00000
104 -4.6640 1.00000
105 -4.6600 1.00000
106 -4.6574 1.00000
107 -4.6515 1.00000
108 -4.6403 1.00000
109 -4.5201 1.00000
110 -4.5170 1.00000
111 -4.5142 1.00000
112 -4.4730 1.00000
113 -4.4021 1.00000
114 -4.3983 1.00000
115 -4.3892 1.00000
116 -4.3009 1.00000
117 -4.2964 1.00000
118 -4.2887 1.00000
119 -4.2855 1.00000
120 -4.2810 1.00000
121 -4.2763 1.00000
122 -4.2747 1.00000
123 -4.2700 1.00000
124 -4.2667 1.00000
125 -4.2628 1.00000
126 -4.2607 1.00000
127 -4.2509 1.00000
128 -4.0842 1.00000
129 -3.9938 1.00000
130 -3.9910 1.00000
131 -3.9836 1.00000
132 -3.9662 1.00000
133 -3.9556 1.00000
134 -3.9531 1.00000
135 -3.9491 1.00000
136 -3.9437 1.00000
137 -3.9011 1.00000
138 -3.8942 1.00000
139 -3.8848 1.00000
140 -3.8277 1.00000
141 -3.8244 1.00000
142 -3.8204 1.00000
143 -3.8098 1.00000
144 -3.8046 1.00000
145 -3.7948 1.00000
146 -3.7413 1.00000
147 -3.7180 1.00000
148 -3.7104 1.00000
149 -3.7073 1.00000
150 -3.7033 1.00000
151 -3.7010 1.00000
152 -3.6978 1.00000
153 -3.6901 1.00000
154 -3.6763 1.00000
155 -3.6504 1.00000
156 -3.6397 1.00000
157 -3.6326 1.00000
158 -3.6272 1.00000
159 -3.6223 1.00000
160 -3.6034 1.00000
161 -3.5848 1.00000
162 -3.5644 1.00000
163 -3.5562 1.00000
164 -3.5202 1.00000
165 -3.5030 1.00000
166 -3.4962 1.00000
167 -3.4465 1.00000
168 -3.4273 1.00000
169 -3.4255 1.00000
170 -3.4221 1.00000
171 -3.4165 1.00000
172 -3.4124 1.00000
173 -3.4050 1.00000
174 -3.4030 1.00000
175 -3.4017 1.00000
176 -3.3841 1.00000
177 -3.3707 1.00000
178 -3.3624 1.00000
179 -3.3398 1.00000
180 -3.3299 1.00000
181 -3.3254 1.00000
182 -3.3190 1.00000
183 -3.2979 1.00000
184 -3.2794 1.00000
185 -3.2719 1.00000
186 -3.2632 1.00000
187 -3.2472 1.00000
188 -3.2343 1.00000
189 -3.2200 1.00000
190 -3.1762 1.00000
191 -3.1614 1.00000
192 -3.1125 1.00000
193 -3.1002 1.00000
194 -3.0957 1.00000
195 -3.0914 1.00000
196 -3.0781 1.00000
197 -3.0052 1.00000
198 -2.9853 1.00000
199 -2.9804 1.00000
200 -2.9695 1.00000
201 -2.9601 1.00000
202 -2.9492 1.00000
203 -2.9113 1.00000
204 -2.9083 1.00000
205 -2.8671 1.00000
206 -2.8199 1.00000
207 -2.8082 1.00000
208 -2.7987 1.00000
209 -2.7944 1.00000
210 -2.7005 1.00000
211 -2.6869 1.00000
212 -2.6749 1.00000
213 -2.5665 1.00000
214 -2.4305 1.00000
215 -2.4244 1.00000
216 -2.4083 1.00000
217 -2.3468 1.00000
218 -2.3388 1.00000
219 -2.3364 1.00000
220 -2.3326 1.00000
221 -2.3310 1.00000
222 -2.3280 1.00000
223 -2.3060 1.00000
224 -2.2989 1.00000
225 -2.2920 1.00000
226 -2.2498 1.00000
227 -2.2452 1.00000
228 -2.2338 1.00000
229 -2.2295 1.00000
230 -2.1966 1.00000
231 -2.1891 1.00000
232 -2.1841 1.00000
233 -2.1782 1.00000
234 -2.1768 1.00000
235 -2.1722 1.00000
236 -2.1580 1.00000
237 -2.1507 1.00000
238 -2.1381 1.00000
239 -2.0679 1.00000
240 -2.0624 1.00000
241 -2.0570 1.00000
242 -2.0533 1.00000
243 -2.0463 1.00000
244 -2.0426 1.00000
245 -2.0274 1.00000
246 -2.0126 1.00000
247 -1.9486 1.00000
248 -1.9222 1.00000
249 -1.9190 1.00000
250 -1.9125 1.00000
251 -1.9063 1.00000
252 -1.9002 1.00000
253 -1.8897 1.00000
254 -1.8850 1.00000
255 -1.8767 1.00000
256 -1.8613 1.00000
257 -1.8575 1.00000
258 -1.8230 1.00000
259 -1.8188 1.00000
260 -1.8152 1.00000
261 -1.7861 1.00000
262 -1.5947 1.00000
263 -1.5783 1.00000
264 -1.5220 1.00000
265 -1.4773 1.00000
266 -1.4666 1.00000
267 -1.4589 1.00000
268 -1.4167 1.00000
269 -1.4144 1.00000
270 -1.4093 1.00000
271 -1.4053 1.00000
272 -1.4034 1.00000
273 -1.3867 1.00000
274 -1.3076 1.00000
275 -1.3023 1.00000
276 -1.2902 1.00000
277 -1.2066 1.00000
278 -1.2013 1.00000
279 -1.1990 1.00000
280 -1.1953 1.00000
281 -1.1932 1.00000
282 -1.1909 1.00000
283 -1.1799 1.00000
284 -1.1650 1.00000
285 -1.1397 1.00000
286 -1.0712 1.00000
287 -1.0651 1.00000
288 -1.0486 1.00000
289 -1.0422 1.00000
290 -1.0390 1.00000
291 -1.0344 1.00000
292 -1.0332 1.00000
293 -1.0262 1.00000
294 -1.0234 1.00000
295 -1.0191 1.00000
296 -1.0125 1.00000
297 -1.0006 1.00000
298 -0.9967 1.00000
299 -0.9914 1.00000
300 -0.9852 1.00000
301 -0.9295 1.00000
302 -0.9226 1.00000
303 -0.8846 1.00000
304 -0.8324 1.00000
305 -0.7460 1.00000
306 -0.7398 1.00000
307 -0.7375 1.00000
308 -0.7310 1.00000
309 -0.7251 1.00000
310 -0.7169 1.00000
311 -0.6295 1.00000
312 -0.6255 1.00000
313 -0.6221 1.00000
314 -0.5534 1.00000
315 -0.5498 1.00000
316 -0.5471 1.00000
317 -0.5468 1.00000
318 -0.5412 1.00000
319 -0.5303 1.00000
320 -0.5175 1.00000
321 -0.5113 1.00000
322 -0.5052 1.00000
323 -0.4580 1.00000
324 -0.4479 1.00000
325 -0.4474 1.00000
326 -0.4437 1.00000
327 -0.4419 1.00000
328 -0.4410 1.00000
329 -0.4029 1.00000
330 -0.3980 1.00000
331 -0.3958 1.00000
332 -0.3915 1.00001
333 -0.3875 1.00001
334 -0.3872 1.00001
335 -0.3805 1.00003
336 -0.3778 1.00004
337 -0.3738 1.00006
338 -0.3712 1.00008
339 -0.3656 1.00014
340 -0.3520 1.00057
341 -0.3456 1.00104
342 -0.3272 1.00466
343 -0.2884 1.03249
344 -0.1089 -0.00384
345 -0.1052 -0.00289
346 -0.1001 -0.00190
347 -0.0968 -0.00143
348 -0.0910 -0.00085
349 -0.0862 -0.00054
350 -0.0549 -0.00002
351 -0.0498 -0.00001
352 -0.0474 -0.00001
353 0.2345 -0.00000
354 0.2360 -0.00000
355 0.2429 -0.00000
356 0.2456 -0.00000
357 0.2482 -0.00000
358 0.2511 -0.00000
359 0.4637 -0.00000
360 0.4669 -0.00000
361 0.4726 -0.00000
362 0.4757 -0.00000
363 0.4780 -0.00000
364 0.4805 -0.00000
365 0.5834 -0.00000
366 0.6026 -0.00000
367 0.6247 -0.00000
368 1.0042 -0.00000
369 1.0233 -0.00000
370 1.0983 -0.00000
371 1.4749 0.00000
372 1.5076 0.00000
373 1.5186 0.00000
374 1.5232 0.00000
375 1.5429 0.00000
376 1.5948 0.00000
377 2.3009 0.00000
378 2.5654 0.00000
379 2.5828 0.00000
380 2.6232 0.00000
381 2.6988 0.00000
382 2.7225 0.00000
383 2.7933 0.00000
384 3.0845 0.00000
385 3.0872 0.00000
386 3.0941 0.00000
387 3.5554 0.00000
388 3.5626 0.00000
389 3.5699 0.00000
390 3.7436 0.00000
391 3.7864 0.00000
392 3.8021 0.00000
393 3.8142 0.00000
394 3.8400 0.00000
395 3.8631 0.00000
396 4.0224 0.00000
397 4.0312 0.00000
398 4.0578 0.00000
399 4.4239 0.00000
400 4.4333 0.00000
401 4.4516 0.00000
402 4.5425 0.00000
403 4.6858 0.00000
404 4.7314 0.00000
405 4.7399 0.00000
406 5.0339 0.00000
407 5.1295 0.00000
408 5.2784 0.00000
409 5.3538 0.00000
410 5.4020 0.00000
411 5.4572 0.00000
412 5.5033 0.00000
413 5.6831 0.00000
414 5.7496 0.00000
415 5.7804 0.00000
416 5.7980 0.00000
417 5.8544 0.00000
418 5.8810 0.00000
419 5.9234 0.00000
420 6.0126 0.00000
421 6.0401 0.00000
422 6.0596 0.00000
423 6.1059 0.00000
424 6.2209 0.00000
425 6.2717 0.00000
426 6.3851 0.00000
427 6.3917 0.00000
428 6.4377 0.00000
429 6.4584 0.00000
430 6.4674 0.00000
431 6.4901 0.00000
432 6.5220 0.00000
433 6.5536 0.00000
434 6.6167 0.00000
435 6.6369 0.00000
436 6.6487 0.00000
437 6.7385 0.00000
438 6.8313 0.00000
439 6.8848 0.00000
440 6.9673 0.00000
441 6.9988 0.00000
442 7.0268 0.00000
443 7.2747 0.00000
444 7.3179 0.00000
445 7.3856 0.00000
446 7.4580 0.00000
447 7.5218 0.00000
448 7.5853 0.00000
Fermi energy: -0.2193915851
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6029 1.00000
2 -21.2599 1.00000
3 -20.8544 1.00000
4 -20.1204 1.00000
5 -12.1859 1.00000
6 -9.8252 1.00000
7 -9.7031 1.00000
8 -8.6653 1.00000
9 -8.4556 1.00000
10 -7.9840 1.00000
11 -7.9802 1.00000
12 -7.9791 1.00000
13 -7.9780 1.00000
14 -7.9762 1.00000
15 -7.9718 1.00000
16 -7.3786 1.00000
17 -7.3032 1.00000
18 -7.2642 1.00000
19 -7.0511 1.00000
20 -7.0491 1.00000
21 -7.0461 1.00000
22 -6.9095 1.00000
23 -6.9068 1.00000
24 -6.9063 1.00000
25 -6.9009 1.00000
26 -6.8997 1.00000
27 -6.8884 1.00000
28 -6.8865 1.00000
29 -6.8851 1.00000
30 -6.8829 1.00000
31 -6.7450 1.00000
32 -6.5901 1.00000
33 -6.4458 1.00000
34 -6.4443 1.00000
35 -6.4434 1.00000
36 -6.1686 1.00000
37 -6.1460 1.00000
38 -6.1435 1.00000
39 -6.1398 1.00000
40 -6.1393 1.00000
41 -6.1367 1.00000
42 -6.1360 1.00000
43 -6.1332 1.00000
44 -6.1319 1.00000
45 -6.1309 1.00000
46 -6.1295 1.00000
47 -6.1262 1.00000
48 -6.1261 1.00000
49 -6.1226 1.00000
50 -6.1215 1.00000
51 -6.0413 1.00000
52 -6.0359 1.00000
53 -6.0349 1.00000
54 -5.9800 1.00000
55 -5.9775 1.00000
56 -5.9744 1.00000
57 -5.9725 1.00000
58 -5.9708 1.00000
59 -5.9682 1.00000
60 -5.8243 1.00000
61 -5.7837 1.00000
62 -5.7808 1.00000
63 -5.7773 1.00000
64 -5.7740 1.00000
65 -5.7696 1.00000
66 -5.6598 1.00000
67 -5.6563 1.00000
68 -5.6533 1.00000
69 -5.6516 1.00000
70 -5.6486 1.00000
71 -5.6472 1.00000
72 -5.4082 1.00000
73 -5.3077 1.00000
74 -5.3054 1.00000
75 -5.3035 1.00000
76 -5.3018 1.00000
77 -5.3004 1.00000
78 -5.2845 1.00000
79 -5.2120 1.00000
80 -5.2083 1.00000
81 -5.1748 1.00000
82 -5.1561 1.00000
83 -5.1529 1.00000
84 -5.1423 1.00000
85 -5.1399 1.00000
86 -5.1384 1.00000
87 -5.1272 1.00000
88 -5.1045 1.00000
89 -5.1020 1.00000
90 -5.0994 1.00000
91 -5.0981 1.00000
92 -5.0972 1.00000
93 -5.0813 1.00000
94 -4.7127 1.00000
95 -4.7032 1.00000
96 -4.6964 1.00000
97 -4.6890 1.00000
98 -4.6863 1.00000
99 -4.6829 1.00000
100 -4.6463 1.00000
101 -4.6407 1.00000
102 -4.6372 1.00000
103 -4.6350 1.00000
104 -4.6331 1.00000
105 -4.6303 1.00000
106 -4.6286 1.00000
107 -4.6274 1.00000
108 -4.6266 1.00000
109 -4.6249 1.00000
110 -4.6192 1.00000
111 -4.6036 1.00000
112 -4.5119 1.00000
113 -4.5073 1.00000
114 -4.5004 1.00000
115 -4.4976 1.00000
116 -4.4959 1.00000
117 -4.4927 1.00000
118 -4.4433 1.00000
119 -4.2410 1.00000
120 -4.2265 1.00000
121 -4.2117 1.00000
122 -4.2085 1.00000
123 -4.2061 1.00000
124 -4.1985 1.00000
125 -4.1960 1.00000
126 -4.1915 1.00000
127 -4.1881 1.00000
128 -4.1247 1.00000
129 -4.1223 1.00000
130 -4.1182 1.00000
131 -4.0810 1.00000
132 -4.0677 1.00000
133 -4.0563 1.00000
134 -4.0503 1.00000
135 -4.0482 1.00000
136 -4.0405 1.00000
137 -4.0392 1.00000
138 -4.0166 1.00000
139 -3.9073 1.00000
140 -3.9038 1.00000
141 -3.9024 1.00000
142 -3.8988 1.00000
143 -3.8943 1.00000
144 -3.8912 1.00000
145 -3.8846 1.00000
146 -3.8841 1.00000
147 -3.8705 1.00000
148 -3.7735 1.00000
149 -3.7714 1.00000
150 -3.6758 1.00000
151 -3.6743 1.00000
152 -3.6694 1.00000
153 -3.6676 1.00000
154 -3.6641 1.00000
155 -3.6588 1.00000
156 -3.5811 1.00000
157 -3.5767 1.00000
158 -3.5704 1.00000
159 -3.5095 1.00000
160 -3.4227 1.00000
161 -3.4173 1.00000
162 -3.4141 1.00000
163 -3.4127 1.00000
164 -3.4074 1.00000
165 -3.4052 1.00000
166 -3.3479 1.00000
167 -3.3136 1.00000
168 -3.3114 1.00000
169 -3.3063 1.00000
170 -3.3025 1.00000
171 -3.2972 1.00000
172 -3.2942 1.00000
173 -3.2875 1.00000
174 -3.2611 1.00000
175 -3.2455 1.00000
176 -3.2386 1.00000
177 -3.2329 1.00000
178 -3.2262 1.00000
179 -3.2251 1.00000
180 -3.2209 1.00000
181 -3.2182 1.00000
182 -3.2160 1.00000
183 -3.2145 1.00000
184 -3.2128 1.00000
185 -3.2106 1.00000
186 -3.2079 1.00000
187 -3.2069 1.00000
188 -3.2035 1.00000
189 -3.1992 1.00000
190 -3.1978 1.00000
191 -3.1932 1.00000
192 -3.1912 1.00000
193 -3.1881 1.00000
194 -3.1648 1.00000
195 -3.0974 1.00000
196 -3.0863 1.00000
197 -3.0789 1.00000
198 -3.0727 1.00000
199 -3.0701 1.00000
200 -3.0566 1.00000
201 -3.0442 1.00000
202 -3.0199 1.00000
203 -3.0176 1.00000
204 -3.0081 1.00000
205 -3.0026 1.00000
206 -2.9977 1.00000
207 -2.9538 1.00000
208 -2.9425 1.00000
209 -2.9206 1.00000
210 -2.9181 1.00000
211 -2.9099 1.00000
212 -2.8951 1.00000
213 -2.8909 1.00000
214 -2.8883 1.00000
215 -2.8766 1.00000
216 -2.8014 1.00000
217 -2.6835 1.00000
218 -2.5162 1.00000
219 -2.5142 1.00000
220 -2.5090 1.00000
221 -2.5057 1.00000
222 -2.5024 1.00000
223 -2.5005 1.00000
224 -2.4777 1.00000
225 -2.4510 1.00000
226 -2.4467 1.00000
227 -2.4431 1.00000
228 -2.4426 1.00000
229 -2.4370 1.00000
230 -2.4316 1.00000
231 -2.3902 1.00000
232 -2.3839 1.00000
233 -2.3791 1.00000
234 -2.3272 1.00000
235 -2.3111 1.00000
236 -2.2939 1.00000
237 -2.2431 1.00000
238 -2.2385 1.00000
239 -2.2374 1.00000
240 -2.2328 1.00000
241 -2.2324 1.00000
242 -2.2271 1.00000
243 -2.1580 1.00000
244 -2.1492 1.00000
245 -2.1474 1.00000
246 -2.1380 1.00000
247 -2.1197 1.00000
248 -2.0427 1.00000
249 -1.8679 1.00000
250 -1.8565 1.00000
251 -1.8523 1.00000
252 -1.8475 1.00000
253 -1.8461 1.00000
254 -1.8421 1.00000
255 -1.8083 1.00000
256 -1.7892 1.00000
257 -1.7729 1.00000
258 -1.7704 1.00000
259 -1.7648 1.00000
260 -1.7621 1.00000
261 -1.7607 1.00000
262 -1.7576 1.00000
263 -1.7351 1.00000
264 -1.7341 1.00000
265 -1.7297 1.00000
266 -1.7265 1.00000
267 -1.7259 1.00000
268 -1.7199 1.00000
269 -1.5629 1.00000
270 -1.5574 1.00000
271 -1.5533 1.00000
272 -1.5494 1.00000
273 -1.5453 1.00000
274 -1.5434 1.00000
275 -1.5059 1.00000
276 -1.4887 1.00000
277 -1.4879 1.00000
278 -1.4797 1.00000
279 -1.4775 1.00000
280 -1.4486 1.00000
281 -1.4420 1.00000
282 -1.4338 1.00000
283 -1.4321 1.00000
284 -1.4264 1.00000
285 -1.4153 1.00000
286 -1.4068 1.00000
287 -1.3976 1.00000
288 -1.3050 1.00000
289 -1.2822 1.00000
290 -1.2794 1.00000
291 -1.2745 1.00000
292 -1.2710 1.00000
293 -1.2638 1.00000
294 -1.2602 1.00000
295 -1.1651 1.00000
296 -1.1621 1.00000
297 -1.1581 1.00000
298 -0.9866 1.00000
299 -0.9756 1.00000
300 -0.9572 1.00000
301 -0.7604 1.00000
302 -0.7555 1.00000
303 -0.7526 1.00000
304 -0.7519 1.00000
305 -0.7485 1.00000
306 -0.7476 1.00000
307 -0.6882 1.00000
308 -0.6840 1.00000
309 -0.6137 1.00000
310 -0.5625 1.00000
311 -0.5581 1.00000
312 -0.5524 1.00000
313 -0.5504 1.00000
314 -0.5371 1.00000
315 -0.5025 1.00000
316 -0.4388 1.00000
317 -0.4281 1.00000
318 -0.4070 1.00000
319 -0.3521 1.00057
320 -0.3500 1.00069
321 -0.3485 1.00079
322 -0.2459 0.88592
323 -0.2323 0.71102
324 -0.1886 0.07269
325 -0.1876 0.06424
326 -0.1840 0.03736
327 -0.1819 0.02395
328 -0.1784 0.00516
329 -0.1759 -0.00577
330 -0.1731 -0.01554
331 -0.1726 -0.01711
332 -0.1713 -0.02082
333 -0.1641 -0.03290
334 -0.1625 -0.03416
335 -0.1557 -0.03511
336 -0.1196 -0.00808
337 -0.1185 -0.00755
338 -0.1153 -0.00608
339 0.0219 -0.00000
340 0.0412 -0.00000
341 0.0489 -0.00000
342 0.0587 -0.00000
343 0.0596 -0.00000
344 0.0625 -0.00000
345 0.0628 -0.00000
346 0.0682 -0.00000
347 0.0784 -0.00000
348 0.0809 -0.00000
349 0.0845 -0.00000
350 0.0871 -0.00000
351 0.0894 -0.00000
352 0.0911 -0.00000
353 0.1632 -0.00000
354 0.3668 -0.00000
355 0.3686 -0.00000
356 0.3700 -0.00000
357 0.3938 -0.00000
358 0.3941 -0.00000
359 0.3958 -0.00000
360 0.4510 -0.00000
361 0.7238 -0.00000
362 0.7365 -0.00000
363 0.7579 -0.00000
364 1.8477 0.00000
365 1.8478 0.00000
366 1.8498 0.00000
367 1.8501 0.00000
368 1.8510 0.00000
369 1.8523 0.00000
370 2.0084 0.00000
371 2.1369 0.00000
372 2.1587 0.00000
373 2.1660 0.00000
374 2.1682 0.00000
375 2.1727 0.00000
376 2.1816 0.00000
377 2.2064 0.00000
378 2.2613 0.00000
379 2.3483 0.00000
380 2.3779 0.00000
381 2.3839 0.00000
382 2.3898 0.00000
383 2.3919 0.00000
384 2.4396 0.00000
385 2.5014 0.00000
386 2.5144 0.00000
387 2.5289 0.00000
388 2.5554 0.00000
389 2.8589 0.00000
390 2.8635 0.00000
391 2.8774 0.00000
392 3.4642 0.00000
393 3.4906 0.00000
394 3.4942 0.00000
395 3.5143 0.00000
396 3.5367 0.00000
397 3.5668 0.00000
398 4.3404 0.00000
399 4.4338 0.00000
400 4.4490 0.00000
401 4.4753 0.00000
402 4.5128 0.00000
403 4.5472 0.00000
404 4.6793 0.00000
405 4.8674 0.00000
406 5.1250 0.00000
407 5.2443 0.00000
408 5.3270 0.00000
409 5.3533 0.00000
410 5.3747 0.00000
411 5.3991 0.00000
412 5.4104 0.00000
413 5.4749 0.00000
414 5.5942 0.00000
415 5.7890 0.00000
416 5.8072 0.00000
417 5.8184 0.00000
418 5.8810 0.00000
419 5.9205 0.00000
420 5.9439 0.00000
421 5.9981 0.00000
422 6.1535 0.00000
423 6.3147 0.00000
424 6.3196 0.00000
425 6.3823 0.00000
426 6.3965 0.00000
427 6.4114 0.00000
428 6.4785 0.00000
429 6.4876 0.00000
430 6.5526 0.00000
431 6.7475 0.00000
432 6.7890 0.00000
433 6.8368 0.00000
434 6.8651 0.00000
435 6.8912 0.00000
436 6.9508 0.00000
437 7.0951 0.00000
438 7.1491 0.00000
439 7.1832 0.00000
440 7.2260 0.00000
441 7.3029 0.00000
442 7.3638 0.00000
443 7.3866 0.00000
444 7.3988 0.00000
445 7.4519 0.00000
446 7.4821 0.00000
447 7.5236 0.00000
448 7.5486 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6028 1.00000
2 -21.2599 1.00000
3 -20.8543 1.00000
4 -20.1203 1.00000
5 -12.1859 1.00000
6 -9.7145 1.00000
7 -9.5702 1.00000
8 -8.8954 1.00000
9 -8.6648 1.00000
10 -8.2848 1.00000
11 -8.2831 1.00000
12 -8.2161 1.00000
13 -7.5817 1.00000
14 -7.3962 1.00000
15 -7.3939 1.00000
16 -7.3088 1.00000
17 -7.2654 1.00000
18 -7.0955 1.00000
19 -7.0660 1.00000
20 -7.0590 1.00000
21 -7.0524 1.00000
22 -7.0456 1.00000
23 -6.8803 1.00000
24 -6.8768 1.00000
25 -6.8232 1.00000
26 -6.7606 1.00000
27 -6.7214 1.00000
28 -6.7202 1.00000
29 -6.6836 1.00000
30 -6.6551 1.00000
31 -6.6527 1.00000
32 -6.5951 1.00000
33 -6.5505 1.00000
34 -6.5449 1.00000
35 -6.5127 1.00000
36 -6.4392 1.00000
37 -6.4370 1.00000
38 -6.4257 1.00000
39 -6.3314 1.00000
40 -6.3211 1.00000
41 -6.3190 1.00000
42 -6.2947 1.00000
43 -6.2906 1.00000
44 -6.1853 1.00000
45 -6.1791 1.00000
46 -6.1698 1.00000
47 -6.1318 1.00000
48 -6.0802 1.00000
49 -6.0723 1.00000
50 -6.0090 1.00000
51 -6.0071 1.00000
52 -5.9828 1.00000
53 -5.9782 1.00000
54 -5.9582 1.00000
55 -5.9543 1.00000
56 -5.9469 1.00000
57 -5.9315 1.00000
58 -5.9190 1.00000
59 -5.9163 1.00000
60 -5.9106 1.00000
61 -5.9044 1.00000
62 -5.9017 1.00000
63 -5.8975 1.00000
64 -5.8213 1.00000
65 -5.8192 1.00000
66 -5.7498 1.00000
67 -5.7464 1.00000
68 -5.6941 1.00000
69 -5.6605 1.00000
70 -5.6500 1.00000
71 -5.5776 1.00000
72 -5.5701 1.00000
73 -5.5600 1.00000
74 -5.5561 1.00000
75 -5.4924 1.00000
76 -5.4897 1.00000
77 -5.4022 1.00000
78 -5.3674 1.00000
79 -5.3417 1.00000
80 -5.2568 1.00000
81 -5.2455 1.00000
82 -5.1908 1.00000
83 -5.1889 1.00000
84 -5.1424 1.00000
85 -5.1301 1.00000
86 -5.1082 1.00000
87 -5.0405 1.00000
88 -5.0336 1.00000
89 -5.0169 1.00000
90 -5.0114 1.00000
91 -4.9746 1.00000
92 -4.9694 1.00000
93 -4.9483 1.00000
94 -4.9325 1.00000
95 -4.9049 1.00000
96 -4.8487 1.00000
97 -4.8449 1.00000
98 -4.7900 1.00000
99 -4.7835 1.00000
100 -4.7439 1.00000
101 -4.7395 1.00000
102 -4.7172 1.00000
103 -4.7119 1.00000
104 -4.7062 1.00000
105 -4.6693 1.00000
106 -4.6668 1.00000
107 -4.5918 1.00000
108 -4.5888 1.00000
109 -4.5669 1.00000
110 -4.5544 1.00000
111 -4.5269 1.00000
112 -4.5197 1.00000
113 -4.4807 1.00000
114 -4.4716 1.00000
115 -4.4473 1.00000
116 -4.4287 1.00000
117 -4.3414 1.00000
118 -4.3330 1.00000
119 -4.3210 1.00000
120 -4.2912 1.00000
121 -4.2849 1.00000
122 -4.2273 1.00000
123 -4.2125 1.00000
124 -4.1513 1.00000
125 -4.1334 1.00000
126 -4.1291 1.00000
127 -4.1258 1.00000
128 -4.0977 1.00000
129 -4.0897 1.00000
130 -4.0625 1.00000
131 -4.0310 1.00000
132 -4.0222 1.00000
133 -4.0190 1.00000
134 -4.0087 1.00000
135 -3.9847 1.00000
136 -3.9742 1.00000
137 -3.9507 1.00000
138 -3.9420 1.00000
139 -3.9212 1.00000
140 -3.9164 1.00000
141 -3.8993 1.00000
142 -3.8953 1.00000
143 -3.8611 1.00000
144 -3.8327 1.00000
145 -3.8118 1.00000
146 -3.7375 1.00000
147 -3.7341 1.00000
148 -3.7207 1.00000
149 -3.7189 1.00000
150 -3.7097 1.00000
151 -3.7026 1.00000
152 -3.6787 1.00000
153 -3.6519 1.00000
154 -3.6326 1.00000
155 -3.6195 1.00000
156 -3.5959 1.00000
157 -3.5915 1.00000
158 -3.5742 1.00000
159 -3.5576 1.00000
160 -3.5365 1.00000
161 -3.5169 1.00000
162 -3.5109 1.00000
163 -3.5075 1.00000
164 -3.5009 1.00000
165 -3.4970 1.00000
166 -3.4682 1.00000
167 -3.4550 1.00000
168 -3.4475 1.00000
169 -3.4307 1.00000
170 -3.3939 1.00000
171 -3.3889 1.00000
172 -3.3777 1.00000
173 -3.3629 1.00000
174 -3.3530 1.00000
175 -3.3449 1.00000
176 -3.3360 1.00000
177 -3.3239 1.00000
178 -3.3106 1.00000
179 -3.3074 1.00000
180 -3.2993 1.00000
181 -3.2881 1.00000
182 -3.2504 1.00000
183 -3.2278 1.00000
184 -3.2205 1.00000
185 -3.2044 1.00000
186 -3.1932 1.00000
187 -3.1888 1.00000
188 -3.1790 1.00000
189 -3.1667 1.00000
190 -3.1537 1.00000
191 -3.1484 1.00000
192 -3.1441 1.00000
193 -3.1403 1.00000
194 -3.1239 1.00000
195 -3.1157 1.00000
196 -3.1093 1.00000
197 -3.1024 1.00000
198 -3.0440 1.00000
199 -3.0430 1.00000
200 -2.9770 1.00000
201 -2.9489 1.00000
202 -2.9275 1.00000
203 -2.9077 1.00000
204 -2.8617 1.00000
205 -2.8521 1.00000
206 -2.8419 1.00000
207 -2.8279 1.00000
208 -2.8149 1.00000
209 -2.7814 1.00000
210 -2.7322 1.00000
211 -2.7258 1.00000
212 -2.7216 1.00000
213 -2.7090 1.00000
214 -2.6981 1.00000
215 -2.6008 1.00000
216 -2.5692 1.00000
217 -2.5571 1.00000
218 -2.5516 1.00000
219 -2.5388 1.00000
220 -2.5129 1.00000
221 -2.4809 1.00000
222 -2.3967 1.00000
223 -2.3893 1.00000
224 -2.3881 1.00000
225 -2.3841 1.00000
226 -2.3808 1.00000
227 -2.3772 1.00000
228 -2.3716 1.00000
229 -2.3562 1.00000
230 -2.3500 1.00000
231 -2.3453 1.00000
232 -2.3415 1.00000
233 -2.3117 1.00000
234 -2.2919 1.00000
235 -2.2775 1.00000
236 -2.2712 1.00000
237 -2.2511 1.00000
238 -2.1853 1.00000
239 -2.1835 1.00000
240 -2.1673 1.00000
241 -2.1619 1.00000
242 -2.1251 1.00000
243 -2.1160 1.00000
244 -2.0950 1.00000
245 -2.0444 1.00000
246 -2.0022 1.00000
247 -1.9770 1.00000
248 -1.9553 1.00000
249 -1.9406 1.00000
250 -1.9291 1.00000
251 -1.9114 1.00000
252 -1.9034 1.00000
253 -1.8204 1.00000
254 -1.8132 1.00000
255 -1.7962 1.00000
256 -1.7681 1.00000
257 -1.7222 1.00000
258 -1.7197 1.00000
259 -1.6351 1.00000
260 -1.6160 1.00000
261 -1.6114 1.00000
262 -1.5889 1.00000
263 -1.5859 1.00000
264 -1.5712 1.00000
265 -1.5683 1.00000
266 -1.5248 1.00000
267 -1.5162 1.00000
268 -1.4445 1.00000
269 -1.4270 1.00000
270 -1.4076 1.00000
271 -1.4037 1.00000
272 -1.4000 1.00000
273 -1.3872 1.00000
274 -1.3554 1.00000
275 -1.3436 1.00000
276 -1.3285 1.00000
277 -1.3227 1.00000
278 -1.3184 1.00000
279 -1.3139 1.00000
280 -1.3044 1.00000
281 -1.2827 1.00000
282 -1.2749 1.00000
283 -1.2661 1.00000
284 -1.2344 1.00000
285 -1.2221 1.00000
286 -1.1983 1.00000
287 -1.1890 1.00000
288 -1.1656 1.00000
289 -1.1542 1.00000
290 -1.1162 1.00000
291 -1.1118 1.00000
292 -1.0710 1.00000
293 -1.0531 1.00000
294 -1.0516 1.00000
295 -1.0490 1.00000
296 -1.0389 1.00000
297 -1.0139 1.00000
298 -0.8918 1.00000
299 -0.8865 1.00000
300 -0.8521 1.00000
301 -0.8367 1.00000
302 -0.8291 1.00000
303 -0.8229 1.00000
304 -0.7994 1.00000
305 -0.7763 1.00000
306 -0.7669 1.00000
307 -0.7202 1.00000
308 -0.7105 1.00000
309 -0.6932 1.00000
310 -0.6620 1.00000
311 -0.6478 1.00000
312 -0.6448 1.00000
313 -0.6365 1.00000
314 -0.5952 1.00000
315 -0.5837 1.00000
316 -0.5798 1.00000
317 -0.5362 1.00000
318 -0.5319 1.00000
319 -0.5236 1.00000
320 -0.5162 1.00000
321 -0.4679 1.00000
322 -0.4622 1.00000
323 -0.4302 1.00000
324 -0.4275 1.00000
325 -0.4081 1.00000
326 -0.4034 1.00000
327 -0.4006 1.00000
328 -0.3857 1.00001
329 -0.3839 1.00002
330 -0.3533 1.00050
331 -0.3469 1.00092
332 -0.3382 1.00197
333 -0.3363 1.00231
334 -0.3326 1.00312
335 -0.3195 1.00795
336 -0.3106 1.01353
337 -0.2291 0.66093
338 -0.2112 0.36419
339 -0.2066 0.29074
340 -0.2031 0.24026
341 -0.1541 -0.03454
342 -0.1491 -0.03155
343 -0.1433 -0.02669
344 -0.1355 -0.01949
345 -0.1333 -0.01759
346 -0.1301 -0.01498
347 -0.1042 -0.00266
348 -0.1015 -0.00213
349 0.0197 -0.00000
350 0.0507 -0.00000
351 0.0590 -0.00000
352 0.0842 -0.00000
353 0.0873 -0.00000
354 0.1151 -0.00000
355 0.1193 -0.00000
356 0.1304 -0.00000
357 0.3232 -0.00000
358 0.4370 -0.00000
359 0.4579 -0.00000
360 0.4594 -0.00000
361 0.5584 -0.00000
362 0.5908 -0.00000
363 0.6401 -0.00000
364 0.6467 -0.00000
365 0.6969 -0.00000
366 1.2714 0.00000
367 1.3928 0.00000
368 1.4021 0.00000
369 1.4840 0.00000
370 1.5642 0.00000
371 1.6611 0.00000
372 1.6993 0.00000
373 1.7652 0.00000
374 1.7683 0.00000
375 1.8724 0.00000
376 1.9238 0.00000
377 2.0802 0.00000
378 2.1040 0.00000
379 2.2455 0.00000
380 2.2892 0.00000
381 2.3822 0.00000
382 2.7505 0.00000
383 2.7636 0.00000
384 2.7856 0.00000
385 2.8222 0.00000
386 3.0072 0.00000
387 3.0810 0.00000
388 3.3112 0.00000
389 3.3144 0.00000
390 3.3415 0.00000
391 3.3673 0.00000
392 3.7629 0.00000
393 3.8052 0.00000
394 3.9569 0.00000
395 3.9949 0.00000
396 4.0370 0.00000
397 4.0877 0.00000
398 4.1082 0.00000
399 4.2353 0.00000
400 4.2572 0.00000
401 4.5275 0.00000
402 5.0156 0.00000
403 5.0372 0.00000
404 5.0490 0.00000
405 5.1004 0.00000
406 5.2441 0.00000
407 5.2781 0.00000
408 5.3858 0.00000
409 5.4082 0.00000
410 5.4413 0.00000
411 5.4528 0.00000
412 5.5089 0.00000
413 5.5786 0.00000
414 5.7399 0.00000
415 5.7601 0.00000
416 5.8530 0.00000
417 5.8676 0.00000
418 5.9250 0.00000
419 5.9486 0.00000
420 5.9731 0.00000
421 5.9766 0.00000
422 5.9815 0.00000
423 5.9972 0.00000
424 6.0238 0.00000
425 6.0591 0.00000
426 6.0869 0.00000
427 6.2164 0.00000
428 6.2721 0.00000
429 6.4250 0.00000
430 6.4845 0.00000
431 6.5369 0.00000
432 6.6339 0.00000
433 6.6557 0.00000
434 6.6880 0.00000
435 6.7206 0.00000
436 6.7656 0.00000
437 6.7791 0.00000
438 6.8246 0.00000
439 6.8366 0.00000
440 6.8969 0.00000
441 6.9280 0.00000
442 6.9461 0.00000
443 6.9606 0.00000
444 7.0186 0.00000
445 7.0816 0.00000
446 7.1325 0.00000
447 7.1978 0.00000
448 7.2745 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6028 1.00000
2 -21.2599 1.00000
3 -20.8543 1.00000
4 -20.1204 1.00000
5 -12.1858 1.00000
6 -9.7145 1.00000
7 -9.5701 1.00000
8 -8.8947 1.00000
9 -8.6656 1.00000
10 -8.2847 1.00000
11 -8.2831 1.00000
12 -8.2162 1.00000
13 -7.5812 1.00000
14 -7.3957 1.00000
15 -7.3943 1.00000
16 -7.3134 1.00000
17 -7.2626 1.00000
18 -7.0950 1.00000
19 -7.0658 1.00000
20 -7.0574 1.00000
21 -7.0513 1.00000
22 -7.0462 1.00000
23 -6.8803 1.00000
24 -6.8777 1.00000
25 -6.8229 1.00000
26 -6.7605 1.00000
27 -6.7205 1.00000
28 -6.7196 1.00000
29 -6.6831 1.00000
30 -6.6554 1.00000
31 -6.6539 1.00000
32 -6.5941 1.00000
33 -6.5526 1.00000
34 -6.5458 1.00000
35 -6.5116 1.00000
36 -6.4387 1.00000
37 -6.4374 1.00000
38 -6.4245 1.00000
39 -6.3330 1.00000
40 -6.3194 1.00000
41 -6.3189 1.00000
42 -6.2933 1.00000
43 -6.2909 1.00000
44 -6.1846 1.00000
45 -6.1795 1.00000
46 -6.1651 1.00000
47 -6.1250 1.00000
48 -6.0846 1.00000
49 -6.0728 1.00000
50 -6.0127 1.00000
51 -6.0093 1.00000
52 -5.9881 1.00000
53 -5.9798 1.00000
54 -5.9628 1.00000
55 -5.9543 1.00000
56 -5.9395 1.00000
57 -5.9291 1.00000
58 -5.9202 1.00000
59 -5.9176 1.00000
60 -5.9131 1.00000
61 -5.9035 1.00000
62 -5.9011 1.00000
63 -5.8980 1.00000
64 -5.8271 1.00000
65 -5.8192 1.00000
66 -5.7505 1.00000
67 -5.7475 1.00000
68 -5.6861 1.00000
69 -5.6658 1.00000
70 -5.6494 1.00000
71 -5.5811 1.00000
72 -5.5708 1.00000
73 -5.5605 1.00000
74 -5.5576 1.00000
75 -5.4929 1.00000
76 -5.4895 1.00000
77 -5.4162 1.00000
78 -5.3686 1.00000
79 -5.3327 1.00000
80 -5.2519 1.00000
81 -5.2359 1.00000
82 -5.1903 1.00000
83 -5.1869 1.00000
84 -5.1408 1.00000
85 -5.1380 1.00000
86 -5.1053 1.00000
87 -5.0409 1.00000
88 -5.0347 1.00000
89 -5.0151 1.00000
90 -5.0073 1.00000
91 -4.9717 1.00000
92 -4.9681 1.00000
93 -4.9465 1.00000
94 -4.9398 1.00000
95 -4.9013 1.00000
96 -4.8478 1.00000
97 -4.8437 1.00000
98 -4.7889 1.00000
99 -4.7834 1.00000
100 -4.7444 1.00000
101 -4.7402 1.00000
102 -4.7187 1.00000
103 -4.7080 1.00000
104 -4.7068 1.00000
105 -4.6714 1.00000
106 -4.6652 1.00000
107 -4.5924 1.00000
108 -4.5865 1.00000
109 -4.5591 1.00000
110 -4.5560 1.00000
111 -4.5258 1.00000
112 -4.5158 1.00000
113 -4.4862 1.00000
114 -4.4706 1.00000
115 -4.4607 1.00000
116 -4.4302 1.00000
117 -4.3355 1.00000
118 -4.3307 1.00000
119 -4.3233 1.00000
120 -4.2918 1.00000
121 -4.2858 1.00000
122 -4.2312 1.00000
123 -4.2144 1.00000
124 -4.1537 1.00000
125 -4.1360 1.00000
126 -4.1307 1.00000
127 -4.1282 1.00000
128 -4.0956 1.00000
129 -4.0873 1.00000
130 -4.0510 1.00000
131 -4.0365 1.00000
132 -4.0238 1.00000
133 -4.0196 1.00000
134 -4.0152 1.00000
135 -3.9944 1.00000
136 -3.9756 1.00000
137 -3.9495 1.00000
138 -3.9406 1.00000
139 -3.9205 1.00000
140 -3.9043 1.00000
141 -3.8974 1.00000
142 -3.8907 1.00000
143 -3.8550 1.00000
144 -3.8346 1.00000
145 -3.8122 1.00000
146 -3.7355 1.00000
147 -3.7310 1.00000
148 -3.7234 1.00000
149 -3.7185 1.00000
150 -3.7124 1.00000
151 -3.7033 1.00000
152 -3.6784 1.00000
153 -3.6570 1.00000
154 -3.6324 1.00000
155 -3.6223 1.00000
156 -3.5942 1.00000
157 -3.5892 1.00000
158 -3.5739 1.00000
159 -3.5618 1.00000
160 -3.5363 1.00000
161 -3.5133 1.00000
162 -3.5100 1.00000
163 -3.5042 1.00000
164 -3.4989 1.00000
165 -3.4915 1.00000
166 -3.4636 1.00000
167 -3.4569 1.00000
168 -3.4465 1.00000
169 -3.4270 1.00000
170 -3.3928 1.00000
171 -3.3860 1.00000
172 -3.3790 1.00000
173 -3.3550 1.00000
174 -3.3480 1.00000
175 -3.3445 1.00000
176 -3.3350 1.00000
177 -3.3230 1.00000
178 -3.3109 1.00000
179 -3.3049 1.00000
180 -3.2900 1.00000
181 -3.2859 1.00000
182 -3.2570 1.00000
183 -3.2279 1.00000
184 -3.2203 1.00000
185 -3.2056 1.00000
186 -3.1961 1.00000
187 -3.1894 1.00000
188 -3.1765 1.00000
189 -3.1676 1.00000
190 -3.1594 1.00000
191 -3.1524 1.00000
192 -3.1483 1.00000
193 -3.1456 1.00000
194 -3.1276 1.00000
195 -3.1174 1.00000
196 -3.1105 1.00000
197 -3.1034 1.00000
198 -3.0587 1.00000
199 -3.0435 1.00000
200 -2.9733 1.00000
201 -2.9469 1.00000
202 -2.9298 1.00000
203 -2.9033 1.00000
204 -2.8636 1.00000
205 -2.8538 1.00000
206 -2.8409 1.00000
207 -2.8314 1.00000
208 -2.8187 1.00000
209 -2.7797 1.00000
210 -2.7414 1.00000
211 -2.7274 1.00000
212 -2.7206 1.00000
213 -2.7184 1.00000
214 -2.6823 1.00000
215 -2.5955 1.00000
216 -2.5651 1.00000
217 -2.5562 1.00000
218 -2.5487 1.00000
219 -2.5450 1.00000
220 -2.5170 1.00000
221 -2.4949 1.00000
222 -2.3952 1.00000
223 -2.3925 1.00000
224 -2.3875 1.00000
225 -2.3842 1.00000
226 -2.3804 1.00000
227 -2.3757 1.00000
228 -2.3717 1.00000
229 -2.3648 1.00000
230 -2.3498 1.00000
231 -2.3415 1.00000
232 -2.3279 1.00000
233 -2.3098 1.00000
234 -2.2858 1.00000
235 -2.2841 1.00000
236 -2.2714 1.00000
237 -2.2597 1.00000
238 -2.1809 1.00000
239 -2.1766 1.00000
240 -2.1735 1.00000
241 -2.1669 1.00000
242 -2.1254 1.00000
243 -2.1131 1.00000
244 -2.0900 1.00000
245 -2.0247 1.00000
246 -2.0012 1.00000
247 -1.9778 1.00000
248 -1.9622 1.00000
249 -1.9445 1.00000
250 -1.9300 1.00000
251 -1.9104 1.00000
252 -1.9032 1.00000
253 -1.8236 1.00000
254 -1.8139 1.00000
255 -1.7967 1.00000
256 -1.7833 1.00000
257 -1.7220 1.00000
258 -1.7182 1.00000
259 -1.6377 1.00000
260 -1.6158 1.00000
261 -1.6134 1.00000
262 -1.5889 1.00000
263 -1.5818 1.00000
264 -1.5711 1.00000
265 -1.5692 1.00000
266 -1.5251 1.00000
267 -1.5117 1.00000
268 -1.4423 1.00000
269 -1.4266 1.00000
270 -1.4059 1.00000
271 -1.4029 1.00000
272 -1.3950 1.00000
273 -1.3843 1.00000
274 -1.3582 1.00000
275 -1.3456 1.00000
276 -1.3280 1.00000
277 -1.3218 1.00000
278 -1.3195 1.00000
279 -1.3150 1.00000
280 -1.3026 1.00000
281 -1.2824 1.00000
282 -1.2762 1.00000
283 -1.2602 1.00000
284 -1.2472 1.00000
285 -1.2192 1.00000
286 -1.2014 1.00000
287 -1.1896 1.00000
288 -1.1689 1.00000
289 -1.1588 1.00000
290 -1.1171 1.00000
291 -1.1113 1.00000
292 -1.0714 1.00000
293 -1.0536 1.00000
294 -1.0523 1.00000
295 -1.0435 1.00000
296 -1.0388 1.00000
297 -1.0149 1.00000
298 -0.8914 1.00000
299 -0.8851 1.00000
300 -0.8531 1.00000
301 -0.8374 1.00000
302 -0.8291 1.00000
303 -0.8234 1.00000
304 -0.7813 1.00000
305 -0.7751 1.00000
306 -0.7716 1.00000
307 -0.7200 1.00000
308 -0.7104 1.00000
309 -0.6957 1.00000
310 -0.6611 1.00000
311 -0.6497 1.00000
312 -0.6455 1.00000
313 -0.6292 1.00000
314 -0.5956 1.00000
315 -0.5835 1.00000
316 -0.5799 1.00000
317 -0.5395 1.00000
318 -0.5281 1.00000
319 -0.5265 1.00000
320 -0.5129 1.00000
321 -0.4695 1.00000
322 -0.4637 1.00000
323 -0.4334 1.00000
324 -0.4266 1.00000
325 -0.4059 1.00000
326 -0.4033 1.00000
327 -0.3978 1.00000
328 -0.3868 1.00001
329 -0.3831 1.00002
330 -0.3536 1.00049
331 -0.3458 1.00102
332 -0.3415 1.00149
333 -0.3357 1.00243
334 -0.3324 1.00316
335 -0.3232 1.00619
336 -0.3084 1.01524
337 -0.2325 0.71396
338 -0.2132 0.39592
339 -0.2079 0.31117
340 -0.2030 0.23883
341 -0.1555 -0.03506
342 -0.1497 -0.03196
343 -0.1439 -0.02720
344 -0.1384 -0.02215
345 -0.1362 -0.02015
346 -0.1294 -0.01444
347 -0.1035 -0.00252
348 -0.1015 -0.00214
349 0.0199 -0.00000
350 0.0507 -0.00000
351 0.0597 -0.00000
352 0.0884 -0.00000
353 0.0906 -0.00000
354 0.1169 -0.00000
355 0.1209 -0.00000
356 0.1310 -0.00000
357 0.3228 -0.00000
358 0.4371 -0.00000
359 0.4579 -0.00000
360 0.4601 -0.00000
361 0.5600 -0.00000
362 0.5897 -0.00000
363 0.6403 -0.00000
364 0.6512 -0.00000
365 0.7017 -0.00000
366 1.2729 0.00000
367 1.3925 0.00000
368 1.3995 0.00000
369 1.4905 0.00000
370 1.5636 0.00000
371 1.6657 0.00000
372 1.6969 0.00000
373 1.7657 0.00000
374 1.7664 0.00000
375 1.8738 0.00000
376 1.9135 0.00000
377 2.0875 0.00000
378 2.0952 0.00000
379 2.2403 0.00000
380 2.2833 0.00000
381 2.3841 0.00000
382 2.7460 0.00000
383 2.7718 0.00000
384 2.7844 0.00000
385 2.8347 0.00000
386 2.9960 0.00000
387 3.0621 0.00000
388 3.3122 0.00000
389 3.3145 0.00000
390 3.3471 0.00000
391 3.3711 0.00000
392 3.7647 0.00000
393 3.8045 0.00000
394 3.9578 0.00000
395 3.9773 0.00000
396 4.0445 0.00000
397 4.0905 0.00000
398 4.1158 0.00000
399 4.2390 0.00000
400 4.2588 0.00000
401 4.5780 0.00000
402 4.9282 0.00000
403 5.0345 0.00000
404 5.0481 0.00000
405 5.1122 0.00000
406 5.2551 0.00000
407 5.2595 0.00000
408 5.3582 0.00000
409 5.4168 0.00000
410 5.4426 0.00000
411 5.4646 0.00000
412 5.5135 0.00000
413 5.6323 0.00000
414 5.7347 0.00000
415 5.7494 0.00000
416 5.8149 0.00000
417 5.8957 0.00000
418 5.9323 0.00000
419 5.9529 0.00000
420 5.9774 0.00000
421 5.9808 0.00000
422 5.9854 0.00000
423 6.0168 0.00000
424 6.0421 0.00000
425 6.0776 0.00000
426 6.0965 0.00000
427 6.1829 0.00000
428 6.2576 0.00000
429 6.4280 0.00000
430 6.4739 0.00000
431 6.5292 0.00000
432 6.6069 0.00000
433 6.6629 0.00000
434 6.6963 0.00000
435 6.7397 0.00000
436 6.7628 0.00000
437 6.7812 0.00000
438 6.8146 0.00000
439 6.8534 0.00000
440 6.8781 0.00000
441 6.9344 0.00000
442 6.9567 0.00000
443 7.0054 0.00000
444 7.0451 0.00000
445 7.1291 0.00000
446 7.1439 0.00000
447 7.2664 0.00000
448 7.9477 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6028 1.00000
2 -21.2599 1.00000
3 -20.8543 1.00000
4 -20.1204 1.00000
5 -12.1858 1.00000
6 -9.7149 1.00000
7 -9.5700 1.00000
8 -8.8957 1.00000
9 -8.6645 1.00000
10 -8.2846 1.00000
11 -8.2829 1.00000
12 -8.2160 1.00000
13 -7.5813 1.00000
14 -7.3953 1.00000
15 -7.3926 1.00000
16 -7.3094 1.00000
17 -7.2684 1.00000
18 -7.0955 1.00000
19 -7.0664 1.00000
20 -7.0616 1.00000
21 -7.0521 1.00000
22 -7.0468 1.00000
23 -6.8791 1.00000
24 -6.8760 1.00000
25 -6.8227 1.00000
26 -6.7628 1.00000
27 -6.7214 1.00000
28 -6.7193 1.00000
29 -6.6806 1.00000
30 -6.6528 1.00000
31 -6.6522 1.00000
32 -6.5946 1.00000
33 -6.5530 1.00000
34 -6.5468 1.00000
35 -6.5120 1.00000
36 -6.4398 1.00000
37 -6.4376 1.00000
38 -6.4248 1.00000
39 -6.3304 1.00000
40 -6.3221 1.00000
41 -6.3192 1.00000
42 -6.2941 1.00000
43 -6.2915 1.00000
44 -6.1848 1.00000
45 -6.1822 1.00000
46 -6.1653 1.00000
47 -6.1239 1.00000
48 -6.0867 1.00000
49 -6.0708 1.00000
50 -6.0063 1.00000
51 -6.0048 1.00000
52 -5.9884 1.00000
53 -5.9766 1.00000
54 -5.9632 1.00000
55 -5.9549 1.00000
56 -5.9357 1.00000
57 -5.9303 1.00000
58 -5.9192 1.00000
59 -5.9150 1.00000
60 -5.9148 1.00000
61 -5.9027 1.00000
62 -5.9020 1.00000
63 -5.8994 1.00000
64 -5.8264 1.00000
65 -5.8197 1.00000
66 -5.7508 1.00000
67 -5.7471 1.00000
68 -5.6865 1.00000
69 -5.6670 1.00000
70 -5.6498 1.00000
71 -5.5797 1.00000
72 -5.5697 1.00000
73 -5.5606 1.00000
74 -5.5575 1.00000
75 -5.4947 1.00000
76 -5.4922 1.00000
77 -5.4147 1.00000
78 -5.3653 1.00000
79 -5.3358 1.00000
80 -5.2547 1.00000
81 -5.2324 1.00000
82 -5.1915 1.00000
83 -5.1827 1.00000
84 -5.1389 1.00000
85 -5.1350 1.00000
86 -5.1118 1.00000
87 -5.0399 1.00000
88 -5.0302 1.00000
89 -5.0187 1.00000
90 -5.0075 1.00000
91 -4.9752 1.00000
92 -4.9704 1.00000
93 -4.9438 1.00000
94 -4.9373 1.00000
95 -4.9105 1.00000
96 -4.8488 1.00000
97 -4.8426 1.00000
98 -4.7887 1.00000
99 -4.7806 1.00000
100 -4.7439 1.00000
101 -4.7377 1.00000
102 -4.7163 1.00000
103 -4.7094 1.00000
104 -4.7067 1.00000
105 -4.6768 1.00000
106 -4.6700 1.00000
107 -4.5919 1.00000
108 -4.5861 1.00000
109 -4.5677 1.00000
110 -4.5562 1.00000
111 -4.5240 1.00000
112 -4.5170 1.00000
113 -4.4771 1.00000
114 -4.4712 1.00000
115 -4.4489 1.00000
116 -4.4340 1.00000
117 -4.3375 1.00000
118 -4.3322 1.00000
119 -4.3278 1.00000
120 -4.2925 1.00000
121 -4.2802 1.00000
122 -4.2303 1.00000
123 -4.2159 1.00000
124 -4.1577 1.00000
125 -4.1388 1.00000
126 -4.1255 1.00000
127 -4.1178 1.00000
128 -4.0973 1.00000
129 -4.0888 1.00000
130 -4.0384 1.00000
131 -4.0275 1.00000
132 -4.0212 1.00000
133 -4.0194 1.00000
134 -4.0062 1.00000
135 -4.0032 1.00000
136 -3.9585 1.00000
137 -3.9492 1.00000
138 -3.9430 1.00000
139 -3.9274 1.00000
140 -3.9136 1.00000
141 -3.9055 1.00000
142 -3.8992 1.00000
143 -3.8575 1.00000
144 -3.8310 1.00000
145 -3.8238 1.00000
146 -3.7346 1.00000
147 -3.7244 1.00000
148 -3.7231 1.00000
149 -3.7135 1.00000
150 -3.7090 1.00000
151 -3.7023 1.00000
152 -3.6782 1.00000
153 -3.6434 1.00000
154 -3.6320 1.00000
155 -3.6191 1.00000
156 -3.6000 1.00000
157 -3.5965 1.00000
158 -3.5633 1.00000
159 -3.5559 1.00000
160 -3.5422 1.00000
161 -3.5249 1.00000
162 -3.5203 1.00000
163 -3.5097 1.00000
164 -3.5041 1.00000
165 -3.5015 1.00000
166 -3.4739 1.00000
167 -3.4678 1.00000
168 -3.4476 1.00000
169 -3.4330 1.00000
170 -3.3980 1.00000
171 -3.3894 1.00000
172 -3.3737 1.00000
173 -3.3691 1.00000
174 -3.3597 1.00000
175 -3.3506 1.00000
176 -3.3412 1.00000
177 -3.3299 1.00000
178 -3.3150 1.00000
179 -3.3092 1.00000
180 -3.3016 1.00000
181 -3.2893 1.00000
182 -3.2465 1.00000
183 -3.2345 1.00000
184 -3.2260 1.00000
185 -3.2005 1.00000
186 -3.1949 1.00000
187 -3.1886 1.00000
188 -3.1703 1.00000
189 -3.1542 1.00000
190 -3.1500 1.00000
191 -3.1447 1.00000
192 -3.1365 1.00000
193 -3.1285 1.00000
194 -3.1218 1.00000
195 -3.1175 1.00000
196 -3.1106 1.00000
197 -3.1045 1.00000
198 -3.0456 1.00000
199 -3.0376 1.00000
200 -2.9672 1.00000
201 -2.9505 1.00000
202 -2.9373 1.00000
203 -2.8936 1.00000
204 -2.8551 1.00000
205 -2.8530 1.00000
206 -2.8415 1.00000
207 -2.8346 1.00000
208 -2.8146 1.00000
209 -2.7681 1.00000
210 -2.7370 1.00000
211 -2.7319 1.00000
212 -2.7268 1.00000
213 -2.7211 1.00000
214 -2.6895 1.00000
215 -2.5992 1.00000
216 -2.5650 1.00000
217 -2.5598 1.00000
218 -2.5519 1.00000
219 -2.5442 1.00000
220 -2.5167 1.00000
221 -2.4886 1.00000
222 -2.3949 1.00000
223 -2.3922 1.00000
224 -2.3900 1.00000
225 -2.3871 1.00000
226 -2.3803 1.00000
227 -2.3745 1.00000
228 -2.3679 1.00000
229 -2.3644 1.00000
230 -2.3568 1.00000
231 -2.3457 1.00000
232 -2.3284 1.00000
233 -2.3128 1.00000
234 -2.2803 1.00000
235 -2.2770 1.00000
236 -2.2707 1.00000
237 -2.2583 1.00000
238 -2.1878 1.00000
239 -2.1821 1.00000
240 -2.1668 1.00000
241 -2.1642 1.00000
242 -2.1254 1.00000
243 -2.1078 1.00000
244 -2.0954 1.00000
245 -2.0246 1.00000
246 -2.0051 1.00000
247 -1.9732 1.00000
248 -1.9677 1.00000
249 -1.9312 1.00000
250 -1.9231 1.00000
251 -1.9172 1.00000
252 -1.9033 1.00000
253 -1.8200 1.00000
254 -1.8144 1.00000
255 -1.7950 1.00000
256 -1.7842 1.00000
257 -1.7197 1.00000
258 -1.7175 1.00000
259 -1.6297 1.00000
260 -1.6214 1.00000
261 -1.6190 1.00000
262 -1.5894 1.00000
263 -1.5858 1.00000
264 -1.5704 1.00000
265 -1.5647 1.00000
266 -1.5261 1.00000
267 -1.5141 1.00000
268 -1.4407 1.00000
269 -1.4232 1.00000
270 -1.4107 1.00000
271 -1.4045 1.00000
272 -1.3998 1.00000
273 -1.3922 1.00000
274 -1.3492 1.00000
275 -1.3470 1.00000
276 -1.3310 1.00000
277 -1.3209 1.00000
278 -1.3184 1.00000
279 -1.3106 1.00000
280 -1.3056 1.00000
281 -1.2798 1.00000
282 -1.2745 1.00000
283 -1.2660 1.00000
284 -1.2446 1.00000
285 -1.2202 1.00000
286 -1.2052 1.00000
287 -1.1883 1.00000
288 -1.1688 1.00000
289 -1.1496 1.00000
290 -1.1145 1.00000
291 -1.1114 1.00000
292 -1.0668 1.00000
293 -1.0549 1.00000
294 -1.0505 1.00000
295 -1.0448 1.00000
296 -1.0375 1.00000
297 -1.0216 1.00000
298 -0.8907 1.00000
299 -0.8841 1.00000
300 -0.8618 1.00000
301 -0.8412 1.00000
302 -0.8304 1.00000
303 -0.8246 1.00000
304 -0.7875 1.00000
305 -0.7785 1.00000
306 -0.7662 1.00000
307 -0.7222 1.00000
308 -0.7117 1.00000
309 -0.6908 1.00000
310 -0.6623 1.00000
311 -0.6482 1.00000
312 -0.6465 1.00000
313 -0.6295 1.00000
314 -0.5959 1.00000
315 -0.5832 1.00000
316 -0.5804 1.00000
317 -0.5361 1.00000
318 -0.5303 1.00000
319 -0.5240 1.00000
320 -0.5188 1.00000
321 -0.4721 1.00000
322 -0.4633 1.00000
323 -0.4303 1.00000
324 -0.4281 1.00000
325 -0.4091 1.00000
326 -0.4050 1.00000
327 -0.3998 1.00000
328 -0.3915 1.00001
329 -0.3831 1.00002
330 -0.3516 1.00060
331 -0.3469 1.00092
332 -0.3382 1.00199
333 -0.3354 1.00248
334 -0.3234 1.00612
335 -0.3160 1.00991
336 -0.3063 1.01695
337 -0.2227 0.55606
338 -0.2074 0.30343
339 -0.2051 0.26935
340 -0.1973 0.16309
341 -0.1502 -0.03235
342 -0.1452 -0.02840
343 -0.1374 -0.02119
344 -0.1347 -0.01881
345 -0.1323 -0.01676
346 -0.1308 -0.01555
347 -0.1034 -0.00249
348 -0.1016 -0.00215
349 0.0310 -0.00000
350 0.0473 -0.00000
351 0.0593 -0.00000
352 0.0792 -0.00000
353 0.0798 -0.00000
354 0.1122 -0.00000
355 0.1143 -0.00000
356 0.1305 -0.00000
357 0.3214 -0.00000
358 0.4419 -0.00000
359 0.4582 -0.00000
360 0.4587 -0.00000
361 0.5576 -0.00000
362 0.5840 -0.00000
363 0.6408 -0.00000
364 0.6476 -0.00000
365 0.7032 -0.00000
366 1.2720 0.00000
367 1.3970 0.00000
368 1.4022 0.00000
369 1.4863 0.00000
370 1.5482 0.00000
371 1.6633 0.00000
372 1.7023 0.00000
373 1.7651 0.00000
374 1.7670 0.00000
375 1.8685 0.00000
376 1.9365 0.00000
377 2.0901 0.00000
378 2.0919 0.00000
379 2.2639 0.00000
380 2.2734 0.00000
381 2.3636 0.00000
382 2.7506 0.00000
383 2.7702 0.00000
384 2.7960 0.00000
385 2.8118 0.00000
386 2.9938 0.00000
387 3.0594 0.00000
388 3.3119 0.00000
389 3.3173 0.00000
390 3.3390 0.00000
391 3.3697 0.00000
392 3.7733 0.00000
393 3.7999 0.00000
394 3.9404 0.00000
395 3.9972 0.00000
396 4.0355 0.00000
397 4.0885 0.00000
398 4.0964 0.00000
399 4.2395 0.00000
400 4.2634 0.00000
401 4.5685 0.00000
402 4.9534 0.00000
403 5.0212 0.00000
404 5.0492 0.00000
405 5.1238 0.00000
406 5.2522 0.00000
407 5.2899 0.00000
408 5.3603 0.00000
409 5.4180 0.00000
410 5.4496 0.00000
411 5.4752 0.00000
412 5.5148 0.00000
413 5.5996 0.00000
414 5.7373 0.00000
415 5.7472 0.00000
416 5.8379 0.00000
417 5.8678 0.00000
418 5.9238 0.00000
419 5.9556 0.00000
420 5.9664 0.00000
421 5.9789 0.00000
422 5.9852 0.00000
423 5.9927 0.00000
424 6.0259 0.00000
425 6.0612 0.00000
426 6.1292 0.00000
427 6.1603 0.00000
428 6.2550 0.00000
429 6.4405 0.00000
430 6.5060 0.00000
431 6.5391 0.00000
432 6.6205 0.00000
433 6.6736 0.00000
434 6.6941 0.00000
435 6.7326 0.00000
436 6.7672 0.00000
437 6.7898 0.00000
438 6.8069 0.00000
439 6.8296 0.00000
440 6.8808 0.00000
441 6.9378 0.00000
442 7.0224 0.00000
443 7.0501 0.00000
444 7.1248 0.00000
445 7.2149 0.00000
446 7.2647 0.00000
447 7.5918 0.00000
448 7.7313 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6029 1.00000
2 -21.2599 1.00000
3 -20.8544 1.00000
4 -20.1204 1.00000
5 -12.1858 1.00000
6 -9.7114 1.00000
7 -9.1159 1.00000
8 -9.1080 1.00000
9 -9.1047 1.00000
10 -8.6645 1.00000
11 -7.7800 1.00000
12 -7.7708 1.00000
13 -7.7643 1.00000
14 -7.4132 1.00000
15 -7.4118 1.00000
16 -7.4096 1.00000
17 -7.2964 1.00000
18 -6.9504 1.00000
19 -6.9422 1.00000
20 -6.9380 1.00000
21 -6.9331 1.00000
22 -6.9312 1.00000
23 -6.9300 1.00000
24 -6.7964 1.00000
25 -6.6708 1.00000
26 -6.6495 1.00000
27 -6.6422 1.00000
28 -6.6386 1.00000
29 -6.6367 1.00000
30 -6.6191 1.00000
31 -6.5876 1.00000
32 -6.5778 1.00000
33 -6.5749 1.00000
34 -6.5740 1.00000
35 -6.5701 1.00000
36 -6.5683 1.00000
37 -6.5667 1.00000
38 -6.4369 1.00000
39 -6.4321 1.00000
40 -6.4259 1.00000
41 -6.4250 1.00000
42 -6.4215 1.00000
43 -6.4177 1.00000
44 -6.3771 1.00000
45 -6.3734 1.00000
46 -6.3689 1.00000
47 -6.1325 1.00000
48 -6.1314 1.00000
49 -6.1281 1.00000
50 -6.1270 1.00000
51 -6.1247 1.00000
52 -6.1232 1.00000
53 -6.0088 1.00000
54 -6.0023 1.00000
55 -5.9993 1.00000
56 -5.9540 1.00000
57 -5.9355 1.00000
58 -5.9323 1.00000
59 -5.9282 1.00000
60 -5.9261 1.00000
61 -5.9241 1.00000
62 -5.6757 1.00000
63 -5.6504 1.00000
64 -5.6467 1.00000
65 -5.6313 1.00000
66 -5.6299 1.00000
67 -5.6258 1.00000
68 -5.6234 1.00000
69 -5.6223 1.00000
70 -5.6147 1.00000
71 -5.5971 1.00000
72 -5.5871 1.00000
73 -5.5839 1.00000
74 -5.5121 1.00000
75 -5.4942 1.00000
76 -5.4878 1.00000
77 -5.4829 1.00000
78 -5.4812 1.00000
79 -5.4780 1.00000
80 -5.3942 1.00000
81 -5.3612 1.00000
82 -5.3586 1.00000
83 -5.2958 1.00000
84 -5.1455 1.00000
85 -5.1419 1.00000
86 -5.1324 1.00000
87 -5.0205 1.00000
88 -5.0137 1.00000
89 -5.0113 1.00000
90 -5.0069 1.00000
91 -5.0055 1.00000
92 -4.9968 1.00000
93 -4.9857 1.00000
94 -4.9837 1.00000
95 -4.9780 1.00000
96 -4.9727 1.00000
97 -4.9529 1.00000
98 -4.8638 1.00000
99 -4.8628 1.00000
100 -4.8605 1.00000
101 -4.7574 1.00000
102 -4.6822 1.00000
103 -4.6741 1.00000
104 -4.6640 1.00000
105 -4.6600 1.00000
106 -4.6575 1.00000
107 -4.6515 1.00000
108 -4.6403 1.00000
109 -4.5202 1.00000
110 -4.5170 1.00000
111 -4.5142 1.00000
112 -4.4730 1.00000
113 -4.4021 1.00000
114 -4.3983 1.00000
115 -4.3892 1.00000
116 -4.3009 1.00000
117 -4.2964 1.00000
118 -4.2887 1.00000
119 -4.2855 1.00000
120 -4.2810 1.00000
121 -4.2764 1.00000
122 -4.2748 1.00000
123 -4.2700 1.00000
124 -4.2667 1.00000
125 -4.2628 1.00000
126 -4.2608 1.00000
127 -4.2509 1.00000
128 -4.0842 1.00000
129 -3.9938 1.00000
130 -3.9910 1.00000
131 -3.9836 1.00000
132 -3.9663 1.00000
133 -3.9556 1.00000
134 -3.9531 1.00000
135 -3.9491 1.00000
136 -3.9437 1.00000
137 -3.9011 1.00000
138 -3.8942 1.00000
139 -3.8848 1.00000
140 -3.8277 1.00000
141 -3.8244 1.00000
142 -3.8204 1.00000
143 -3.8098 1.00000
144 -3.8046 1.00000
145 -3.7948 1.00000
146 -3.7413 1.00000
147 -3.7180 1.00000
148 -3.7104 1.00000
149 -3.7073 1.00000
150 -3.7033 1.00000
151 -3.7010 1.00000
152 -3.6978 1.00000
153 -3.6901 1.00000
154 -3.6763 1.00000
155 -3.6504 1.00000
156 -3.6397 1.00000
157 -3.6326 1.00000
158 -3.6272 1.00000
159 -3.6223 1.00000
160 -3.6034 1.00000
161 -3.5848 1.00000
162 -3.5644 1.00000
163 -3.5562 1.00000
164 -3.5202 1.00000
165 -3.5030 1.00000
166 -3.4962 1.00000
167 -3.4466 1.00000
168 -3.4273 1.00000
169 -3.4255 1.00000
170 -3.4221 1.00000
171 -3.4165 1.00000
172 -3.4124 1.00000
173 -3.4050 1.00000
174 -3.4030 1.00000
175 -3.4017 1.00000
176 -3.3841 1.00000
177 -3.3707 1.00000
178 -3.3624 1.00000
179 -3.3398 1.00000
180 -3.3299 1.00000
181 -3.3254 1.00000
182 -3.3190 1.00000
183 -3.2979 1.00000
184 -3.2794 1.00000
185 -3.2719 1.00000
186 -3.2632 1.00000
187 -3.2472 1.00000
188 -3.2343 1.00000
189 -3.2200 1.00000
190 -3.1762 1.00000
191 -3.1614 1.00000
192 -3.1125 1.00000
193 -3.1003 1.00000
194 -3.0957 1.00000
195 -3.0914 1.00000
196 -3.0781 1.00000
197 -3.0052 1.00000
198 -2.9853 1.00000
199 -2.9804 1.00000
200 -2.9695 1.00000
201 -2.9601 1.00000
202 -2.9492 1.00000
203 -2.9113 1.00000
204 -2.9083 1.00000
205 -2.8671 1.00000
206 -2.8199 1.00000
207 -2.8082 1.00000
208 -2.7987 1.00000
209 -2.7944 1.00000
210 -2.7005 1.00000
211 -2.6869 1.00000
212 -2.6749 1.00000
213 -2.5665 1.00000
214 -2.4305 1.00000
215 -2.4245 1.00000
216 -2.4083 1.00000
217 -2.3468 1.00000
218 -2.3388 1.00000
219 -2.3364 1.00000
220 -2.3326 1.00000
221 -2.3310 1.00000
222 -2.3280 1.00000
223 -2.3060 1.00000
224 -2.2990 1.00000
225 -2.2920 1.00000
226 -2.2498 1.00000
227 -2.2452 1.00000
228 -2.2338 1.00000
229 -2.2295 1.00000
230 -2.1967 1.00000
231 -2.1891 1.00000
232 -2.1841 1.00000
233 -2.1782 1.00000
234 -2.1768 1.00000
235 -2.1722 1.00000
236 -2.1580 1.00000
237 -2.1507 1.00000
238 -2.1381 1.00000
239 -2.0679 1.00000
240 -2.0624 1.00000
241 -2.0570 1.00000
242 -2.0534 1.00000
243 -2.0463 1.00000
244 -2.0427 1.00000
245 -2.0274 1.00000
246 -2.0126 1.00000
247 -1.9486 1.00000
248 -1.9222 1.00000
249 -1.9190 1.00000
250 -1.9125 1.00000
251 -1.9063 1.00000
252 -1.9002 1.00000
253 -1.8897 1.00000
254 -1.8850 1.00000
255 -1.8767 1.00000
256 -1.8613 1.00000
257 -1.8575 1.00000
258 -1.8230 1.00000
259 -1.8188 1.00000
260 -1.8152 1.00000
261 -1.7862 1.00000
262 -1.5947 1.00000
263 -1.5783 1.00000
264 -1.5220 1.00000
265 -1.4773 1.00000
266 -1.4666 1.00000
267 -1.4589 1.00000
268 -1.4167 1.00000
269 -1.4145 1.00000
270 -1.4093 1.00000
271 -1.4053 1.00000
272 -1.4034 1.00000
273 -1.3867 1.00000
274 -1.3077 1.00000
275 -1.3023 1.00000
276 -1.2902 1.00000
277 -1.2066 1.00000
278 -1.2013 1.00000
279 -1.1990 1.00000
280 -1.1953 1.00000
281 -1.1933 1.00000
282 -1.1909 1.00000
283 -1.1799 1.00000
284 -1.1650 1.00000
285 -1.1397 1.00000
286 -1.0712 1.00000
287 -1.0651 1.00000
288 -1.0486 1.00000
289 -1.0422 1.00000
290 -1.0390 1.00000
291 -1.0344 1.00000
292 -1.0332 1.00000
293 -1.0262 1.00000
294 -1.0234 1.00000
295 -1.0191 1.00000
296 -1.0125 1.00000
297 -1.0006 1.00000
298 -0.9967 1.00000
299 -0.9914 1.00000
300 -0.9852 1.00000
301 -0.9295 1.00000
302 -0.9226 1.00000
303 -0.8846 1.00000
304 -0.8324 1.00000
305 -0.7460 1.00000
306 -0.7398 1.00000
307 -0.7375 1.00000
308 -0.7310 1.00000
309 -0.7251 1.00000
310 -0.7169 1.00000
311 -0.6295 1.00000
312 -0.6255 1.00000
313 -0.6221 1.00000
314 -0.5534 1.00000
315 -0.5498 1.00000
316 -0.5471 1.00000
317 -0.5468 1.00000
318 -0.5412 1.00000
319 -0.5303 1.00000
320 -0.5175 1.00000
321 -0.5113 1.00000
322 -0.5052 1.00000
323 -0.4581 1.00000
324 -0.4479 1.00000
325 -0.4474 1.00000
326 -0.4437 1.00000
327 -0.4420 1.00000
328 -0.4410 1.00000
329 -0.4030 1.00000
330 -0.3980 1.00000
331 -0.3958 1.00000
332 -0.3915 1.00001
333 -0.3875 1.00001
334 -0.3872 1.00001
335 -0.3805 1.00003
336 -0.3778 1.00004
337 -0.3738 1.00006
338 -0.3712 1.00008
339 -0.3656 1.00014
340 -0.3520 1.00057
341 -0.3456 1.00104
342 -0.3273 1.00465
343 -0.2884 1.03248
344 -0.1089 -0.00384
345 -0.1053 -0.00289
346 -0.1001 -0.00190
347 -0.0968 -0.00143
348 -0.0911 -0.00086
349 -0.0863 -0.00054
350 -0.0549 -0.00002
351 -0.0498 -0.00001
352 -0.0475 -0.00001
353 0.2345 -0.00000
354 0.2360 -0.00000
355 0.2429 -0.00000
356 0.2456 -0.00000
357 0.2482 -0.00000
358 0.2510 -0.00000
359 0.4637 -0.00000
360 0.4669 -0.00000
361 0.4726 -0.00000
362 0.4757 -0.00000
363 0.4780 -0.00000
364 0.4805 -0.00000
365 0.5834 -0.00000
366 0.6026 -0.00000
367 0.6247 -0.00000
368 1.0042 -0.00000
369 1.0233 -0.00000
370 1.0983 -0.00000
371 1.4749 0.00000
372 1.5076 0.00000
373 1.5186 0.00000
374 1.5232 0.00000
375 1.5429 0.00000
376 1.5948 0.00000
377 2.3009 0.00000
378 2.5654 0.00000
379 2.5828 0.00000
380 2.6231 0.00000
381 2.6988 0.00000
382 2.7225 0.00000
383 2.7933 0.00000
384 3.0845 0.00000
385 3.0872 0.00000
386 3.0941 0.00000
387 3.5554 0.00000
388 3.5626 0.00000
389 3.5698 0.00000
390 3.7436 0.00000
391 3.7864 0.00000
392 3.8021 0.00000
393 3.8142 0.00000
394 3.8400 0.00000
395 3.8631 0.00000
396 4.0224 0.00000
397 4.0312 0.00000
398 4.0578 0.00000
399 4.4240 0.00000
400 4.4333 0.00000
401 4.4516 0.00000
402 4.5446 0.00000
403 4.6858 0.00000
404 4.7314 0.00000
405 4.7399 0.00000
406 5.0398 0.00000
407 5.1331 0.00000
408 5.2811 0.00000
409 5.3544 0.00000
410 5.4048 0.00000
411 5.4687 0.00000
412 5.5080 0.00000
413 5.6814 0.00000
414 5.7459 0.00000
415 5.7785 0.00000
416 5.8021 0.00000
417 5.8553 0.00000
418 5.8812 0.00000
419 5.9299 0.00000
420 6.0179 0.00000
421 6.0437 0.00000
422 6.0713 0.00000
423 6.1455 0.00000
424 6.2724 0.00000
425 6.3285 0.00000
426 6.3883 0.00000
427 6.3940 0.00000
428 6.4403 0.00000
429 6.4600 0.00000
430 6.4677 0.00000
431 6.4902 0.00000
432 6.5236 0.00000
433 6.5563 0.00000
434 6.6202 0.00000
435 6.6385 0.00000
436 6.6529 0.00000
437 6.7441 0.00000
438 6.8613 0.00000
439 6.9472 0.00000
440 6.9834 0.00000
441 7.0372 0.00000
442 7.4191 0.00000
443 7.4724 0.00000
444 7.6013 0.00000
445 7.5938 0.00000
446 7.6806 0.00000
447 7.7463 0.00000
448 9.0074 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
-6.693 0.000 0.000 -0.012 -0.000 -6.790 0.000 0.000
0.000 -6.574 -0.001 0.000 -0.011 0.000 -6.674 -0.001
0.000 -0.001 -6.567 0.000 0.000 0.000 -0.001 -6.667
-0.012 0.000 0.000 -6.576 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.693 -0.000 -0.010 0.000
-6.790 0.000 0.000 -0.012 -0.000 -6.871 0.000 0.000
0.000 -6.674 -0.001 0.000 -0.010 0.000 -6.758 -0.001
0.000 -0.001 -6.667 0.000 0.000 0.000 -0.001 -6.752
-0.012 0.000 0.000 -6.676 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.790 -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
-6.693 0.000 0.000 -0.012 -0.000 -6.790 0.000 0.000
0.000 -6.574 -0.001 0.000 -0.011 0.000 -6.674 -0.001
0.000 -0.001 -6.567 0.000 0.000 0.000 -0.001 -6.667
-0.012 0.000 0.000 -6.576 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.693 -0.000 -0.010 0.000
-6.790 0.000 0.000 -0.012 -0.000 -6.871 0.000 0.000
0.000 -6.674 -0.001 0.000 -0.010 0.000 -6.758 -0.001
0.000 -0.001 -6.667 0.000 0.000 0.000 -0.001 -6.752
-0.012 0.000 0.000 -6.676 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.790 -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
3.145 -0.002 0.005 -0.229 -0.001 -2.112 0.001 -0.004 0.049 0.000 0.001 -0.000 0.000 -0.000 -0.051 0.000
-0.002 4.048 -0.014 0.002 -0.221 0.001 -2.231 0.006 -0.000 0.053 -0.009 0.002 -0.264 -0.001 -0.001 0.015
0.005 -0.014 4.326 0.009 -0.011 -0.004 0.007 -2.748 -0.005 0.008 0.859 -0.142 -0.000 -0.324 -0.000 0.000
-0.229 0.002 0.009 4.013 0.001 0.057 -0.000 -0.005 -2.212 -0.000 0.004 -0.001 -0.000 0.000 -0.265 -0.000
-0.001 -0.221 -0.011 0.001 3.146 0.000 0.045 0.008 -0.000 -2.115 -0.004 0.000 -0.050 0.001 0.001 0.003
-2.112 0.001 -0.004 0.057 0.000 2.710 -0.001 0.002 0.072 -0.000 -0.001 0.000 -0.001 0.000 0.050 0.000
0.001 -2.231 0.007 -0.000 0.045 -0.001 2.247 -0.001 -0.001 0.074 0.007 -0.001 0.250 0.002 0.000 -0.017
-0.004 0.006 -2.748 -0.005 0.008 0.002 -0.001 2.945 0.003 -0.005 -0.747 0.099 0.000 0.378 0.000 0.000
0.049 -0.000 -0.005 -2.212 -0.000 0.072 -0.001 0.003 2.240 -0.001 -0.003 0.000 -0.000 -0.001 0.251 0.000
0.000 0.053 0.008 -0.000 -2.115 -0.000 0.074 -0.005 -0.001 2.715 0.004 0.000 0.049 -0.000 -0.001 -0.003
0.001 -0.009 0.859 0.004 -0.004 -0.001 0.007 -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 0.000 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.264 -0.000 -0.000 -0.050 -0.001 0.250 0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.324 0.000 0.001 0.000 0.002 0.378 -0.001 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000
-0.051 -0.001 -0.000 -0.265 0.001 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) -37.72024
E6 (eV) : -19.9440
E8 (eV) : -17.7762
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65232 1353.65232 1353.65232
Ewald 389312.01272388734.60923************ -349.75064 -205.51948 -47.30528
Hartree399576.56625399137.43563************ -257.38886 -170.77614 10.29585
E(xc) -2991.06940 -2991.42834 -3009.55836 -0.38101 -0.25994 -0.27081
Local ************************807015.46539 591.66296 371.04257 28.26911
n-local 308.31226 302.36442 239.69445 2.12594 2.63464 0.30448
augment 3336.05151 3338.25633 3449.84405 0.14674 -0.86047 -0.34495
Kinetic 9863.47149 9876.93677 10145.10263 12.74197 4.17715 9.50312
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69313 -39.62507 -26.76251 0.02405 0.01772 -0.01846
-------------------------------------------------------------------------------------
Total -66.22885 -65.41441 -1.98109 -0.81886 0.45606 0.43306
in kB -34.31032 -33.88839 -1.02632 -0.42421 0.23626 0.22435
external pressure = -23.08 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
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.763E+00 -.619E-01 0.287E+04 0.747E+00 0.880E-01 -.287E+04 0.171E-01 -.274E-01 -.103E+01 0.179E-03 0.127E-03 -.187E-02
0.274E+00 -.745E+00 0.287E+04 -.263E+00 0.735E+00 -.287E+04 -.896E-02 0.819E-02 -.100E+01 0.101E-04 0.118E-03 -.183E-02
-.119E+00 -.879E+00 0.288E+04 0.144E+00 0.890E+00 -.287E+04 -.237E-01 -.120E-01 -.103E+01 -.160E-03 0.128E-03 -.183E-02
0.115E+01 -.198E+01 0.287E+04 -.114E+01 0.198E+01 -.287E+04 -.700E-02 -.815E-03 -.103E+01 -.147E-03 0.216E-04 -.180E-02
0.975E+00 0.160E+01 0.287E+04 -.986E+00 -.157E+01 -.287E+04 0.117E-01 -.257E-01 -.104E+01 0.188E-03 0.198E-04 -.182E-02
0.571E+00 0.134E+01 0.287E+04 -.561E+00 -.132E+01 -.287E+04 -.877E-02 -.222E-01 -.108E+01 -.819E-06 -.222E-03 -.194E-02
-.915E+00 0.232E+01 0.287E+04 0.922E+00 -.229E+01 -.287E+04 -.545E-02 -.331E-01 -.105E+01 0.128E-04 -.982E-04 -.191E-02
0.171E+01 0.865E+00 0.287E+04 -.170E+01 -.858E+00 -.287E+04 -.137E-01 -.614E-02 -.105E+01 0.244E-04 -.336E-04 -.180E-02
-.295E-01 -.210E+01 0.287E+04 0.329E-01 0.210E+01 -.287E+04 -.120E-02 -.293E-02 -.103E+01 -.265E-05 -.914E-04 -.178E-02
0.156E+00 -.148E+01 0.288E+04 -.182E+00 0.150E+01 -.287E+04 0.283E-01 -.151E-01 -.102E+01 0.176E-03 0.841E-04 -.168E-02
-.146E+01 -.801E+00 0.287E+04 0.144E+01 0.794E+00 -.287E+04 0.204E-01 0.659E-02 -.100E+01 0.139E-03 0.124E-04 -.181E-02
0.603E+00 -.205E+01 0.288E+04 -.597E+00 0.207E+01 -.288E+04 -.412E-02 -.140E-01 -.102E+01 -.195E-03 0.648E-04 -.163E-02
-.163E+01 0.157E+01 0.287E+04 0.163E+01 -.157E+01 -.287E+04 0.447E-02 -.165E-02 -.107E+01 -.282E-04 -.216E-03 -.185E-02
-.876E+00 0.159E+01 0.288E+04 0.890E+00 -.156E+01 -.288E+04 -.121E-01 -.253E-01 -.104E+01 -.226E-03 -.183E-04 -.170E-02
-.653E+00 0.124E+01 0.287E+04 0.652E+00 -.125E+01 -.287E+04 0.125E-02 0.861E-02 -.993E+00 0.417E-05 -.140E-04 -.175E-02
0.946E+00 0.825E+00 0.288E+04 -.953E+00 -.806E+00 -.288E+04 0.759E-02 -.205E-01 -.103E+01 0.244E-04 0.116E-03 -.163E-02
0.443E+00 -.202E+01 0.106E+04 -.448E+00 0.203E+01 -.106E+04 0.664E-02 -.128E-01 -.374E+00 0.316E-03 0.292E-04 -.699E-02
-.195E+01 0.389E+00 0.107E+04 0.195E+01 -.368E+00 -.107E+04 -.422E-02 -.225E-01 -.421E+00 0.237E-03 0.678E-04 -.699E-02
-.260E+01 -.259E+01 0.107E+04 0.260E+01 0.262E+01 -.107E+04 -.208E-02 -.358E-01 -.368E+00 -.266E-04 0.162E-03 -.699E-02
0.411E+01 0.660E+00 0.107E+04 -.410E+01 -.626E+00 -.107E+04 -.146E-01 -.352E-01 -.337E+00 0.321E-03 0.143E-03 -.689E-02
-.207E+00 0.161E+01 0.106E+04 0.205E+00 -.162E+01 -.106E+04 0.335E-02 0.624E-02 -.391E+00 0.734E-04 0.125E-03 -.700E-02
0.314E+01 0.418E+01 0.107E+04 -.309E+01 -.418E+01 -.107E+04 -.459E-01 -.654E-03 -.401E+00 0.104E-03 0.174E-03 -.693E-02
0.520E+00 -.141E+01 0.107E+04 -.502E+00 0.144E+01 -.107E+04 -.203E-01 -.233E-01 -.352E+00 -.219E-04 0.225E-04 -.702E-02
0.155E+01 0.234E+01 0.106E+04 -.148E+01 -.234E+01 -.106E+04 -.712E-01 -.390E-02 -.439E+00 0.215E-03 -.212E-04 -.705E-02
-.383E+01 0.299E+00 0.108E+04 0.381E+01 -.255E+00 -.108E+04 0.254E-01 -.447E-01 -.396E+00 -.354E-03 -.739E-05 -.688E-02
-.625E+00 -.587E+01 0.107E+04 0.632E+00 0.586E+01 -.107E+04 -.499E-02 0.138E-02 -.354E+00 -.341E-03 -.216E-04 -.690E-02
0.159E+01 0.642E+00 0.108E+04 -.159E+01 -.643E+00 -.108E+04 0.315E-02 0.167E-03 -.322E+00 -.204E-03 0.927E-04 -.683E-02
0.268E+01 -.531E+01 0.107E+04 -.269E+01 0.531E+01 -.107E+04 0.454E-02 0.723E-02 -.358E+00 0.520E-04 -.138E-03 -.694E-02
-.310E+01 0.381E+01 0.106E+04 0.309E+01 -.380E+01 -.106E+04 0.105E-01 -.216E-02 -.409E+00 -.114E-03 -.170E-03 -.707E-02
-.326E+00 0.680E+00 0.106E+04 0.311E+00 -.700E+00 -.106E+04 0.172E-01 0.200E-01 -.426E+00 -.473E-05 -.180E-03 -.707E-02
-.113E+01 0.548E+01 0.107E+04 0.108E+01 -.549E+01 -.107E+04 0.469E-01 0.589E-02 -.410E+00 -.204E-03 0.155E-04 -.692E-02
0.128E+00 -.272E+01 0.105E+04 -.123E+00 0.263E+01 -.105E+04 -.539E-02 0.925E-01 -.507E+00 -.468E-04 -.299E-03 -.712E-02
0.967E+01 0.174E+02 -.742E+03 -.964E+01 -.174E+02 0.742E+03 -.298E-01 0.700E-02 0.319E+00 -.650E-04 0.140E-03 -.736E-02
0.154E+02 -.538E+01 -.735E+03 -.154E+02 0.539E+01 0.735E+03 0.115E-01 -.242E-02 0.368E+00 0.124E-03 0.361E-04 -.747E-02
0.103E+02 0.963E+01 -.766E+03 -.103E+02 -.962E+01 0.766E+03 0.345E-01 -.101E-01 0.376E+00 0.249E-03 0.149E-03 -.730E-02
0.253E+01 -.346E+01 -.764E+03 -.256E+01 0.343E+01 0.764E+03 0.269E-01 0.288E-01 0.416E+00 0.328E-03 0.506E-04 -.734E-02
0.259E+01 0.143E+02 -.778E+03 -.257E+01 -.143E+02 0.778E+03 -.234E-01 0.116E-01 0.372E+00 -.831E-04 0.262E-04 -.728E-02
-.380E+01 -.541E+01 -.780E+03 0.379E+01 0.540E+01 0.780E+03 0.299E-02 0.815E-02 0.401E+00 0.112E-03 0.135E-03 -.720E-02
0.315E+01 0.627E+01 -.781E+03 -.315E+01 -.630E+01 0.781E+03 0.793E-03 0.269E-01 0.385E+00 0.740E-04 0.105E-03 -.722E-02
0.685E+01 -.603E+01 -.774E+03 -.683E+01 0.609E+01 0.774E+03 -.159E-01 -.610E-01 0.393E+00 0.146E-03 -.133E-03 -.738E-02
-.160E+02 -.765E+01 -.746E+03 0.160E+02 0.763E+01 0.745E+03 -.148E-01 0.261E-01 0.436E+00 -.124E-03 0.574E-04 -.714E-02
-.933E+01 0.143E+02 -.741E+03 0.942E+01 -.143E+02 0.741E+03 -.888E-01 0.900E-02 0.439E+00 -.297E-03 0.396E-05 -.724E-02
-.254E+01 -.928E+01 -.720E+03 0.252E+01 0.931E+01 0.720E+03 0.192E-01 -.166E-01 0.304E+00 -.328E-03 0.389E-04 -.729E-02
-.992E+01 0.575E+01 -.772E+03 0.990E+01 -.581E+01 0.771E+03 0.841E-02 0.659E-01 0.403E+00 0.113E-03 0.317E-04 -.718E-02
-.647E+01 -.156E+02 -.755E+03 0.647E+01 0.156E+02 0.755E+03 0.181E-02 -.810E-01 0.460E+00 -.168E-03 -.532E-05 -.720E-02
-.171E+01 -.165E+01 -.786E+03 0.168E+01 0.165E+01 0.785E+03 0.220E-01 -.235E-02 0.380E+00 0.105E-03 -.129E-03 -.726E-02
0.377E+01 -.195E+02 -.774E+03 -.377E+01 0.194E+02 0.774E+03 -.212E-03 0.997E-01 0.210E+00 -.901E-04 -.278E-03 -.734E-02
-.393E+01 0.636E+01 -.783E+03 0.395E+01 -.635E+01 0.782E+03 -.147E-01 -.849E-02 0.376E+00 -.966E-04 -.234E-03 -.728E-02
0.118E+02 0.592E+02 -.242E+04 -.117E+02 -.597E+02 0.242E+04 -.484E-01 0.506E+00 0.148E+01 -.112E-03 0.106E-03 -.221E-02
0.277E+02 0.601E+02 -.260E+04 -.277E+02 -.602E+02 0.260E+04 -.282E-01 0.151E+00 0.983E+00 -.528E-04 0.293E-04 -.211E-02
0.704E+02 0.556E+02 -.250E+04 -.708E+02 -.565E+02 0.250E+04 0.439E+00 0.821E+00 0.217E+01 0.842E-04 0.171E-04 -.231E-02
-.119E+02 0.674E+02 -.258E+04 0.119E+02 -.674E+02 0.258E+04 -.281E-01 0.378E-01 0.881E+00 -.146E-03 -.819E-07 -.203E-02
0.241E+02 -.834E+02 -.246E+04 -.238E+02 0.842E+02 0.246E+04 -.338E+00 -.804E+00 0.232E+01 0.505E-04 -.557E-04 -.228E-02
0.116E+02 -.245E+02 -.262E+04 -.116E+02 0.245E+02 0.262E+04 0.604E-01 -.828E-01 0.892E+00 0.173E-04 -.158E-03 -.214E-02
0.523E+02 -.265E+02 -.257E+04 -.527E+02 0.268E+02 0.257E+04 0.388E+00 -.229E+00 0.119E+01 0.151E-03 -.245E-04 -.233E-02
0.876E+01 0.834E+01 -.264E+04 -.878E+01 -.830E+01 0.264E+04 0.215E-01 -.454E-01 0.975E+00 -.399E-04 0.606E-04 -.213E-02
0.124E+02 0.170E+02 -.264E+04 -.124E+02 -.171E+02 0.264E+04 0.392E-01 0.110E+00 0.980E+00 0.151E-03 0.187E-04 -.208E-02
-.212E+01 0.125E+02 -.262E+04 0.201E+01 -.126E+02 0.261E+04 0.101E+00 0.146E-01 0.989E+00 0.136E-03 -.229E-05 -.208E-02
-.286E+02 0.188E+02 -.263E+04 0.286E+02 -.188E+02 0.263E+04 0.253E-01 0.182E-01 0.954E+00 0.489E-04 -.172E-04 -.198E-02
-.804E+02 0.238E+02 -.252E+04 0.805E+02 -.239E+02 0.252E+04 -.710E-01 0.688E-01 0.547E+00 -.106E-03 0.658E-04 -.197E-02
-.133E+02 -.238E+02 -.263E+04 0.133E+02 0.238E+02 0.263E+04 -.302E-01 -.489E-01 0.960E+00 -.215E-04 0.444E-04 -.207E-02
-.456E+02 -.843E+02 -.247E+04 0.460E+02 0.843E+02 0.247E+04 -.408E+00 0.204E-01 0.244E+00 -.165E-03 0.244E-04 -.216E-02
-.666E+01 -.537E+02 -.262E+04 0.673E+01 0.538E+02 0.261E+04 -.618E-01 -.132E+00 0.962E+00 0.436E-04 -.169E-03 -.212E-02
-.374E+02 -.290E+02 -.261E+04 0.374E+02 0.290E+02 0.261E+04 -.314E-01 -.274E-01 0.919E+00 -.437E-04 0.665E-04 -.204E-02
-.166E+02 0.194E+02 -.213E+03 0.156E+02 -.181E+02 0.205E+03 0.125E+01 -.242E+01 0.726E+01 -.769E-05 0.226E-05 0.216E-03
-.631E+02 -.372E+02 -.254E+03 0.683E+02 0.395E+02 0.249E+03 -.446E+01 -.201E+01 0.509E+01 -.969E-05 -.477E-05 0.194E-03
-.297E+02 0.322E+02 -.319E+03 0.365E+02 -.357E+02 0.322E+03 -.673E+01 0.353E+01 -.308E+01 0.332E-04 -.147E-04 0.217E-03
0.241E+02 -.906E+02 -.335E+03 -.247E+02 0.984E+02 0.338E+03 0.538E+00 -.771E+01 -.311E+01 0.132E-04 0.126E-04 0.210E-03
-.275E+02 -.142E+03 -.167E+04 -.189E+01 0.141E+03 0.167E+04 0.281E+02 0.114E+01 0.930E+00 -.115E-04 -.804E-05 0.126E-02
0.169E+03 -.470E+01 -.182E+04 -.199E+03 -.165E+02 0.179E+04 0.297E+02 0.213E+02 0.251E+02 0.911E-04 -.543E-04 0.125E-02
-.194E+03 0.272E+03 -.168E+04 0.214E+03 -.309E+03 0.169E+04 -.202E+02 0.376E+02 -.174E+02 -.562E-04 0.192E-04 0.123E-02
0.258E+03 0.442E+02 -.167E+04 -.306E+03 -.521E+02 0.168E+04 0.488E+02 0.780E+01 -.133E+02 -.823E-06 -.395E-04 0.126E-02
-.188E+03 -.142E+03 -.174E+04 0.192E+03 0.152E+03 0.175E+04 -.294E+01 -.907E+01 -.152E+02 -.254E-04 -.349E-04 0.121E-02
-----------------------------------------------------------------------------------------------
-.739E+02 -.504E+02 0.132E+02 -.597E-12 0.000E+00 0.523E-11 0.739E+02 0.504E+02 -.129E+02 0.209E-04 -.129E-03 -.284E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00205 6.36544 0.01834 0.001644 -0.001165 -0.007763
9.61881 8.76644 0.01607 0.001973 -0.001478 -0.005058
8.23240 6.36658 0.01709 0.001527 -0.000736 -0.008649
6.84468 8.76665 0.02545 0.001279 -0.001619 -0.005402
12.38741 3.96438 0.01977 0.001480 -0.000252 -0.004996
11.00382 1.56237 0.03033 0.001108 0.000184 -0.003700
9.61790 3.96420 0.02047 0.001422 -0.000308 -0.007506
2.68876 1.56529 0.01949 0.001895 0.000590 -0.008030
15.16064 8.76616 0.03116 0.002194 -0.000844 -0.003575
13.77257 6.36715 0.01611 0.003013 -0.000943 -0.004263
12.38765 8.76585 0.02344 0.002068 -0.000635 -0.003823
5.45946 6.36629 0.01490 0.002172 0.000201 -0.006919
8.23119 1.56263 0.02575 0.001864 -0.000309 -0.005824
6.84683 3.96370 0.01846 0.001701 -0.000205 -0.011176
5.45995 1.56282 0.02346 0.000797 -0.000619 -0.009784
4.07345 3.96409 0.01360 0.001003 -0.001123 -0.010171
12.38796 7.16075 2.31590 0.001902 -0.000465 -0.007497
11.00311 4.75748 2.31517 0.000862 -0.001439 -0.009818
9.61818 7.16399 2.31177 -0.001253 -0.001210 -0.005930
13.77448 4.76007 2.30640 -0.000294 -0.001157 -0.007655
11.00329 9.56114 2.32214 0.000699 0.000826 -0.007613
4.07602 2.36104 2.31555 -0.002868 -0.000487 -0.012050
8.23381 9.56561 2.31293 -0.001325 -0.000242 -0.010475
12.39235 2.35765 2.32063 -0.004662 0.001769 -0.006481
8.23099 4.76038 2.31019 -0.002141 -0.000061 -0.007047
6.84358 7.16068 2.31322 0.001435 0.000015 -0.003741
5.45821 4.75939 2.30450 -0.002053 -0.000717 -0.014232
15.16068 7.15885 2.31655 0.001139 0.000668 -0.003252
9.61871 2.35618 2.32087 0.000396 0.001731 -0.006529
13.77374 9.56039 2.32561 0.001733 -0.000051 -0.006050
6.84536 2.35879 2.31845 0.000326 -0.000194 -0.011598
16.54717 9.55446 2.33388 -0.000544 -0.000819 -0.006098
5.45976 3.15144 4.56679 -0.002637 -0.001704 -0.014332
4.06873 5.55283 4.55370 0.000467 -0.000338 -0.000674
2.68239 3.15208 4.57041 -0.007142 -0.000532 -0.012910
12.38358 5.55084 4.56571 -0.001596 0.001225 -0.008391
6.84650 0.75621 4.58392 -0.000992 0.000590 -0.010247
11.00226 7.95642 4.57758 -0.001916 -0.002738 -0.008893
4.07233 0.75760 4.57874 -0.001871 -0.003320 -0.011237
13.77341 7.96128 4.57578 -0.000505 -0.000769 -0.005653
9.62009 5.55273 4.56352 -0.017284 0.006823 0.017639
8.23884 3.15145 4.56847 0.001050 0.003959 -0.005586
6.84348 5.55491 4.55594 0.006190 0.008561 0.017084
11.00306 3.14779 4.57770 -0.008271 0.005645 0.001047
8.23087 7.96894 4.56055 0.000084 -0.027392 0.025340
1.29911 0.75407 4.58334 -0.001894 -0.001758 -0.010629
5.45883 7.94848 4.59139 -0.000109 -0.004023 -0.000182
9.61795 0.75226 4.58842 0.000833 -0.001064 -0.007737
6.84668 3.93522 6.83708 -0.003005 -0.001362 -0.023666
5.45615 1.54325 6.88056 0.001441 0.001234 -0.011485
4.05319 3.93528 6.83545 -0.000611 -0.008754 -0.017088
8.23059 1.54785 6.88630 -0.000385 0.000496 -0.018430
5.45212 6.34419 6.85502 0.006644 -0.005926 0.001722
15.15282 8.75362 6.88934 -0.001444 -0.002400 -0.007272
13.75176 6.35763 6.84012 -0.000227 -0.003740 -0.004878
12.38330 8.75521 6.88284 -0.000847 -0.001655 -0.008910
2.67933 1.54381 6.88014 -0.001706 -0.000758 -0.013419
12.37737 3.94900 6.87329 -0.004131 -0.001206 -0.008887
10.99775 1.54914 6.88714 -0.007234 0.006046 -0.009705
9.61883 3.94844 6.87721 0.003173 0.006488 -0.030515
9.61550 8.75578 6.87573 -0.011912 -0.016957 -0.013117
8.24390 6.36432 6.83227 -0.006750 0.012093 -0.020512
6.84578 8.75478 6.88081 0.006155 -0.020116 -0.013384
11.00017 6.35283 6.87379 -0.014706 -0.005077 -0.000550
8.33632 3.61064 9.72621 0.279877 -1.119817 -0.879714
8.28668 5.41642 8.84761 0.721279 0.337185 0.246207
5.54267 4.89811 9.60270 0.105403 0.068235 0.026914
4.69129 6.19469 9.59844 -0.084158 0.093386 0.133217
7.63185 5.13058 9.54401 -1.324125 0.305768 0.880190
4.73191 5.29776 9.22318 -0.097844 0.068308 -0.003165
8.50814 3.28169 10.64453 0.042470 -0.188876 0.790787
6.40498 4.38616 11.56557 0.206159 -0.100391 0.016712
7.80346 4.61571 11.24880 0.201582 0.605724 -0.742983
-----------------------------------------------------------------------------------
total drift: -0.000184 -0.000036 -0.002937
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3491862220 eV
energy without entropy= -454.3476886984 energy(sigma->0) = -454.34868705
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
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 0.214 7.202 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 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 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 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.836
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 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.198 7.836
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.373 0.215 7.215 7.803
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.211 7.791
52 0.375 0.215 7.203 7.793
53 0.362 0.215 7.206 7.782
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
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 0.377 0.217 7.208 7.801
61 0.376 0.215 7.202 7.793
62 0.382 0.224 7.214 7.820
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.202 7.794
65 1.152 0.749 0.401 2.302
66 1.134 0.676 0.336 2.146
67 1.159 0.646 0.351 2.156
68 1.180 0.630 0.354 2.164
69 0.151 0.633 0.000 0.783
70 0.147 0.639 0.000 0.787
71 0.152 0.632 0.000 0.784
72 0.154 0.625 0.000 0.779
73 0.527 0.670 0.092 1.289
--------------------------------------------------
tot 29.44 21.51 462.38 513.34
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): 6030.187
User time (sec): 4774.667
System time (sec): 1255.519
Elapsed time (sec): 6032.640
Maximum memory used (kb): 216884.
Average memory used (kb): N/A
Minor page faults: 192902
Major page faults: 0
Voluntary context switches: 3211