iterations/neb2_max2_image03_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 03:03:43
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
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 3 2.77 8 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 14 2.77 12 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- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
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 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 42 2.77 27 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- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 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 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77
37 2.78 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 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 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 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 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 62 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 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 46 2.76 42 2.76 24 2.76 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 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 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 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 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 52 2.77 64 2.77 49 2.77 62 2.78 44 2.80 42 2.80
41 2.81
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 2.20 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 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 36 2.81
41 2.81
65 0.553 0.388 0.334- 71 1.09 69 1.45 73 1.87 66 1.94
66 0.464 0.567 0.304- 69 0.98 65 1.94 62 2.20
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 0.432 0.523 0.326- 66 0.98 65 1.45
70 0.151 0.552 0.318- 68 0.97 67 0.98
71 0.596 0.342 0.368- 65 1.09
72 0.349 0.457 0.398-
73 0.467 0.477 0.389- 65 1.87
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660869570 0.662960880 0.000627510
0.411076350 0.913019160 0.000551520
0.410994400 0.663080830 0.000583620
0.160839560 0.913045370 0.000871810
0.910860660 0.412889830 0.000676570
0.911149160 0.162717530 0.001043170
0.661066400 0.412869570 0.000698890
0.160999940 0.163033090 0.000672900
0.910940420 0.912992590 0.001068070
0.910669260 0.663137720 0.000551570
0.660845920 0.912959720 0.000803710
0.160898350 0.663050060 0.000508410
0.661052540 0.162744760 0.000884120
0.411150680 0.412816910 0.000629820
0.411086000 0.162768390 0.000808750
0.160981300 0.412858490 0.000465200
0.744457070 0.745795700 0.079715050
0.744709950 0.495489900 0.079677740
0.494470310 0.746131600 0.079567020
0.994528020 0.495763200 0.079385680
0.494568400 0.995794280 0.079928870
0.244698220 0.245911020 0.079705040
0.244523950 0.996277380 0.079603820
0.994964990 0.245563610 0.079877420
0.494516980 0.495784710 0.079505680
0.244372290 0.745785930 0.079612910
0.244460370 0.495684990 0.079313140
0.994636770 0.745597370 0.079731770
0.744872160 0.245397520 0.079879210
0.744486240 0.995715710 0.080047610
0.494598450 0.245667430 0.079801440
0.994939180 0.995107340 0.080330290
0.328327880 0.328218570 0.157184760
0.077813920 0.578330640 0.156735320
0.077806100 0.328291470 0.157317810
0.827901760 0.578123820 0.157154010
0.578150970 0.078754250 0.157783200
0.578033790 0.828673370 0.157561100
0.327856870 0.078915120 0.157602180
0.827731080 0.829170970 0.157500380
0.578561540 0.578326300 0.157051550
0.579006730 0.328217030 0.157229210
0.327977800 0.578560000 0.156787830
0.828560220 0.327825800 0.157549940
0.327386420 0.830027030 0.156954780
0.077910260 0.078548940 0.157760140
0.078434410 0.827870420 0.158022330
0.828331210 0.078351550 0.157935390
0.412529560 0.409865600 0.235255880
0.411758990 0.160725350 0.236835370
0.160634250 0.409882170 0.235280340
0.661767090 0.161216720 0.237021550
0.161355640 0.660815490 0.235900100
0.910889480 0.911694190 0.237134280
0.909290290 0.662161410 0.235444060
0.661008620 0.911858750 0.236913820
0.161270480 0.160803260 0.236821410
0.910772100 0.411299500 0.236583610
0.911304210 0.161337340 0.237058870
0.662103790 0.411158040 0.236610690
0.411319770 0.911947900 0.236664730
0.412088710 0.662979140 0.235079860
0.161542620 0.911844930 0.236840650
0.661362700 0.661656730 0.236593290
0.552579870 0.387708200 0.334452890
0.463632690 0.566949800 0.303804960
0.244988770 0.509945980 0.330515000
0.100525330 0.645126980 0.330372510
0.432005510 0.523104660 0.326387030
0.151093820 0.551674630 0.317537760
0.596016440 0.342217280 0.367727370
0.348693780 0.457087670 0.398225490
0.466554800 0.476639810 0.389461630
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66086957 0.66296088 0.00062751
0.41107635 0.91301916 0.00055152
0.41099440 0.66308083 0.00058362
0.16083956 0.91304537 0.00087181
0.91086066 0.41288983 0.00067657
0.91114916 0.16271753 0.00104317
0.66106640 0.41286957 0.00069889
0.16099994 0.16303309 0.00067290
0.91094042 0.91299259 0.00106807
0.91066926 0.66313772 0.00055157
0.66084592 0.91295972 0.00080371
0.16089835 0.66305006 0.00050841
0.66105254 0.16274476 0.00088412
0.41115068 0.41281691 0.00062982
0.41108600 0.16276839 0.00080875
0.16098130 0.41285849 0.00046520
0.74445707 0.74579570 0.07971505
0.74470995 0.49548990 0.07967774
0.49447031 0.74613160 0.07956702
0.99452802 0.49576320 0.07938568
0.49456840 0.99579428 0.07992887
0.24469822 0.24591102 0.07970504
0.24452395 0.99627738 0.07960382
0.99496499 0.24556361 0.07987742
0.49451698 0.49578471 0.07950568
0.24437229 0.74578593 0.07961291
0.24446037 0.49568499 0.07931314
0.99463677 0.74559737 0.07973177
0.74487216 0.24539752 0.07987921
0.74448624 0.99571571 0.08004761
0.49459845 0.24566743 0.07980144
0.99493918 0.99510734 0.08033029
0.32832788 0.32821857 0.15718476
0.07781392 0.57833064 0.15673532
0.07780610 0.32829147 0.15731781
0.82790176 0.57812382 0.15715401
0.57815097 0.07875425 0.15778320
0.57803379 0.82867337 0.15756110
0.32785687 0.07891512 0.15760218
0.82773108 0.82917097 0.15750038
0.57856154 0.57832630 0.15705155
0.57900673 0.32821703 0.15722921
0.32797780 0.57856000 0.15678783
0.82856022 0.32782580 0.15754994
0.32738642 0.83002703 0.15695478
0.07791026 0.07854894 0.15776014
0.07843441 0.82787042 0.15802233
0.82833121 0.07835155 0.15793539
0.41252956 0.40986560 0.23525588
0.41175899 0.16072535 0.23683537
0.16063425 0.40988217 0.23528034
0.66176709 0.16121672 0.23702155
0.16135564 0.66081549 0.23590010
0.91088948 0.91169419 0.23713428
0.90929029 0.66216141 0.23544406
0.66100862 0.91185875 0.23691382
0.16127048 0.16080326 0.23682141
0.91077210 0.41129950 0.23658361
0.91130421 0.16133734 0.23705887
0.66210379 0.41115804 0.23661069
0.41131977 0.91194790 0.23666473
0.41208871 0.66297914 0.23507986
0.16154262 0.91184493 0.23684065
0.66136270 0.66165673 0.23659329
0.55257987 0.38770820 0.33445289
0.46363269 0.56694980 0.30380496
0.24498877 0.50994598 0.33051500
0.10052533 0.64512698 0.33037251
0.43200551 0.52310466 0.32638703
0.15109382 0.55167463 0.31753776
0.59601644 0.34221728 0.36772737
0.34869378 0.45708767 0.39822549
0.46655480 0.47663981 0.38946163
position of ions in cartesian coordinates (Angst):
11.00208400 6.36544297 0.01823068
9.61883717 8.76638663 0.01602299
8.23240819 6.36659467 0.01695557
6.84463247 8.76663828 0.02532818
12.38745381 3.96437670 0.01965599
11.00383497 1.56233827 0.03030660
9.61789779 3.96418217 0.02030444
2.68875569 1.56536813 0.01954937
15.16063229 8.76613151 0.03103001
13.77256822 6.36714090 0.01602444
12.38767764 8.76581591 0.02334971
5.45944799 6.36629923 0.01477054
8.23118998 1.56259972 0.02568582
6.84681555 3.96367655 0.01829779
5.45996721 1.56282661 0.02349614
4.07344342 3.96407579 0.01351518
12.38800077 7.16078450 2.31591449
11.00324697 4.75746427 2.31483054
9.61828488 7.16400966 2.31161386
13.77446968 4.76008837 2.30634550
11.00336475 9.56115495 2.32212648
4.07613965 2.36112359 2.31562367
8.23382525 9.56579345 2.31268299
12.39234563 2.35778792 2.32063173
8.23101707 4.76029490 2.30983179
6.84355721 7.16069069 2.31294708
5.45811192 4.75933743 2.30423803
15.16061838 7.15888023 2.31640025
9.61867100 2.35619320 2.32068373
13.77374303 9.56040055 2.32557616
6.84540791 2.35878475 2.31842433
16.54711699 9.55455927 2.33378870
5.45960095 3.15140252 4.56659644
4.06866152 5.55286264 4.55353912
2.68249542 3.15210247 4.57046186
12.38366308 5.55087686 4.56570307
6.84647153 0.75616179 4.58398256
11.00231084 7.95653746 4.57753002
4.07237792 0.75770639 4.57872349
13.77343787 7.96131518 4.57576596
9.62037571 5.55282097 4.56272636
8.23884348 3.15138773 4.56788782
6.84347462 5.55506485 4.55506466
11.00344903 3.14763133 4.57720580
8.23091273 7.96953468 4.55991496
1.29921523 0.75419050 4.58331261
5.45885190 7.94882791 4.59092986
9.61796222 0.75229525 4.58840405
6.84574262 3.93533944 6.83475079
5.45610309 1.54321029 6.88063879
4.05309663 3.93549854 6.83546142
8.23064151 1.54792819 6.88604777
5.45213070 6.34484393 6.85346694
15.15286991 8.75366488 6.88932284
13.75186759 6.35776683 6.84021788
12.38337831 8.75524491 6.88291795
2.67939419 1.54395834 6.88023322
12.37765604 3.94910709 6.87332455
10.99790298 1.54908633 6.88713200
9.61991145 3.94774885 6.87411129
9.61559747 8.75610088 6.87568128
8.24397698 6.36561829 6.82963699
6.84577265 8.75511221 6.88079218
11.00032180 6.35292112 6.87360578
8.27563783 3.72259436 9.71666322
8.28310612 5.44358910 8.82626692
5.54302531 4.89626485 9.60225801
4.69074274 6.19421013 9.59811833
7.68940547 5.02260839 9.48233053
4.73334213 5.29692400 9.22523789
8.50503809 3.28581164 10.68336712
6.39977492 4.38874386 11.56941108
7.81487442 4.57647445 11.31479980
--------------------------------------------------------------------------------------------------------
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) : 0.4228095E+04 (-0.2538616E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14389.437392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006156 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847108
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -404293.58445330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96883797
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00179117
eigenvalues EBANDS = 2474.63989672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.09535505 eV
energy without entropy = 4228.09714622 energy(sigma->0) = 4228.09595211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4330164E+04 (-0.3926314E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14389.437392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006156 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847108
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -404293.58445330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96883797
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00275282
eigenvalues EBANDS = -1855.52884201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.06883968 eV
energy without entropy = -102.07159251 energy(sigma->0) = -102.06975729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3236225E+03 (-0.3029207E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14389.437392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006156 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847108
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -404293.58445330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96883797
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00735331
eigenvalues EBANDS = -2179.15594542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.69134260 eV
energy without entropy = -425.69869591 energy(sigma->0) = -425.69379370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8518590E+01 (-0.8410152E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14389.437392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006156 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847108
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -404293.58445330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96883797
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00819074
eigenvalues EBANDS = -2187.67537281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.20993256 eV
energy without entropy = -434.21812331 energy(sigma->0) = -434.21266281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2938859E+00 (-0.2930909E+00)
number of electron 674.0000010 magnetization 69.7929098
augmentation part 188.6674892 magnetization 54.5410442
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14389.437392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98838E+01 rms(broyden)= 0.98834E+01
rms(prec ) = 0.99529E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847108
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -404293.58445330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96883797
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00805543
eigenvalues EBANDS = -2187.96912338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.50381844 eV
energy without entropy = -434.51187387 energy(sigma->0) = -434.50650358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.5646550E+02 (-0.1146988E+02)
number of electron 674.0000010 magnetization 66.6088565
augmentation part 198.5540142 magnetization 48.0342560
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.160033 electrons x Angstroem
Tr[quadrupol] -14380.305411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000749 eV
added-field ion interaction 1.375916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68002E+01 rms(broyden)= 0.68000E+01
rms(prec ) = 0.70304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0466
1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02748098
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403564.90447509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.08765883
PAW double counting = 52010.65030172 -50301.89833631
entropy T*S EENTRO = 0.00162882
eigenvalues EBANDS = -2779.56504699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.03831798 eV
energy without entropy = -378.03994680 energy(sigma->0) = -378.03886092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) :-0.1619396E+03 (-0.1919867E+02)
number of electron 674.0000010 magnetization 63.9864485
augmentation part 192.7399811 magnetization 50.2638126
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.764925 electrons x Angstroem
Tr[quadrupol] -14400.652871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.223648 eV
added-field ion interaction -48.520434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97085E+01 rms(broyden)= 0.97082E+01
rms(prec ) = 0.11514E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8459
1.3723 0.3195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.90823277
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -404343.26678745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.70687589
PAW double counting = 56889.11684404 -55224.54262749
entropy T*S EENTRO = 0.00429349
eigenvalues EBANDS = -2055.46721413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -539.97791282 eV
energy without entropy = -539.98220630 energy(sigma->0) = -539.97934398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) : 0.5850731E+02 (-0.9394995E+01)
number of electron 674.0000010 magnetization 62.5441830
augmentation part 198.6532640 magnetization 48.6776208
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.842300 electrons x Angstroem
Tr[quadrupol] -14396.609375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.236340 eV
added-field ion interaction 83.799554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77970E+01 rms(broyden)= 0.77962E+01
rms(prec ) = 0.98497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7590
1.6095 0.4561 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1437.21552838
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403869.07816446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.90515166
PAW double counting = 59794.28721127 -58163.00672684
entropy T*S EENTRO = -0.01546772
eigenvalues EBANDS = -2573.34060538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -481.47060303 eV
energy without entropy = -481.45513531 energy(sigma->0) = -481.46544712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.6184996E+02 (-0.4184648E+01)
number of electron 674.0000010 magnetization 60.3258685
augmentation part 201.1977058 magnetization 50.5148320
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.670874 electrons x Angstroem
Tr[quadrupol] -14384.045668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081674 eV
added-field ion interaction -54.247634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56703E+01 rms(broyden)= 0.56696E+01
rms(prec ) = 0.78601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7835
1.9543 0.7351 0.3133 0.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.32300616
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403644.14989142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.61363313
PAW double counting = 60843.69468879 -59224.00649173
entropy T*S EENTRO = 0.01668627
eigenvalues EBANDS = -2587.67474840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.62064714 eV
energy without entropy = -419.63733341 energy(sigma->0) = -419.62620923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10482
total energy-change (2. order) : 0.1246784E+02 (-0.4713604E+01)
number of electron 674.0000010 magnetization 58.0383149
augmentation part 200.5562969 magnetization 41.2975920
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.223681 electrons x Angstroem
Tr[quadrupol] -14398.681037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043806 eV
added-field ion interaction 39.728772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49687E+01 rms(broyden)= 0.49684E+01
rms(prec ) = 0.61398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7543
2.2162 0.8200 0.3606 0.2632 0.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.33728022
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403918.66394337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.59326629
PAW double counting = 61658.36308644 -60043.97596540
entropy T*S EENTRO = 0.00574860
eigenvalues EBANDS = -2389.37475196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.15280912 eV
energy without entropy = -407.15855772 energy(sigma->0) = -407.15472532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9609
total energy-change (2. order) : 0.2626249E+02 (-0.8356866E+00)
number of electron 674.0000010 magnetization 57.1081824
augmentation part 200.6755149 magnetization 42.3339839
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.149800 electrons x Angstroem
Tr[quadrupol] -14397.838107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000656 eV
added-field ion interaction 2.181823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32533E+01 rms(broyden)= 0.32533E+01
rms(prec ) = 0.37735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7055
1.9217 0.8181 0.8181 0.2799 0.2799 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83348133
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403982.39932913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.88869611
PAW double counting = 62271.26128282 -60660.71450919
entropy T*S EENTRO = 0.01261742
eigenvalues EBANDS = -2260.33502682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.89031740 eV
energy without entropy = -380.90293482 energy(sigma->0) = -380.89452320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.5576705E+01 (-0.6068507E+00)
number of electron 674.0000010 magnetization 56.0144207
augmentation part 200.9655663 magnetization 40.5483390
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.218456 electrons x Angstroem
Tr[quadrupol] -14394.949416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001396 eV
added-field ion interaction -0.728930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24846E+01 rms(broyden)= 0.24846E+01
rms(prec ) = 0.31018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
1.8289 0.9056 0.9056 0.3794 0.2695 0.2695 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92198891
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403918.35609496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.59673841
PAW double counting = 61646.23639518 -60026.73375765
entropy T*S EENTRO = -0.00435499
eigenvalues EBANDS = -2326.53699690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.31361194 eV
energy without entropy = -375.30925695 energy(sigma->0) = -375.31216028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) : 0.1443039E+01 (-0.3234989E+00)
number of electron 674.0000010 magnetization 54.7227483
augmentation part 200.8269406 magnetization 38.5891691
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.031488 electrons x Angstroem
Tr[quadrupol] -14393.533508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 0.176779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15189E+01 rms(broyden)= 0.15188E+01
rms(prec ) = 0.16766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
1.9238 0.9116 0.9116 0.5903 0.2718 0.2718 0.1144 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82906473
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403896.88665313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.71292964
PAW double counting = 61548.78545387 -59926.90753648
entropy T*S EENTRO = -0.00245169
eigenvalues EBANDS = -2347.96385011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.87057312 eV
energy without entropy = -373.86812143 energy(sigma->0) = -373.86975589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) :-0.2028546E+01 (-0.1466939E+00)
number of electron 674.0000010 magnetization 53.4123303
augmentation part 200.8160309 magnetization 37.3682592
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.272942 electrons x Angstroem
Tr[quadrupol] -14393.382389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002179 eV
added-field ion interaction -1.532326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12530E+01 rms(broyden)= 0.12529E+01
rms(prec ) = 0.13807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6121
1.9565 0.9105 0.9105 0.5269 0.3045 0.3045 0.1144 0.2405 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11780975
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403897.03839820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.41731642
PAW double counting = 61706.52977928 -60085.88302657
entropy T*S EENTRO = -0.01677209
eigenvalues EBANDS = -2344.58829824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89911960 eV
energy without entropy = -375.88234751 energy(sigma->0) = -375.89352890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) :-0.4547114E+01 (-0.9703264E-01)
number of electron 674.0000010 magnetization 50.9572224
augmentation part 200.7800969 magnetization 34.7261852
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.322351 electrons x Angstroem
Tr[quadrupol] -14393.847921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003040 eV
added-field ion interaction -1.809715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11570E+01 rms(broyden)= 0.11569E+01
rms(prec ) = 0.13151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
2.0146 1.0032 1.0032 0.6602 0.6602 0.4896 0.2743 0.2743 0.1144 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83955975
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403910.47996507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.15341597
PAW double counting = 61777.19217940 -60157.11194201
entropy T*S EENTRO = -0.00248497
eigenvalues EBANDS = -2331.59946686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.44623373 eV
energy without entropy = -380.44374875 energy(sigma->0) = -380.44540540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11473
total energy-change (2. order) :-0.5796680E+01 (-0.2473552E+00)
number of electron 674.0000010 magnetization 47.7820716
augmentation part 200.5705357 magnetization 32.2833263
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.187238 electrons x Angstroem
Tr[quadrupol] -14394.916278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001026 eV
added-field ion interaction -0.492528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11236E+01 rms(broyden)= 0.11236E+01
rms(prec ) = 0.11882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
2.2105 1.3565 1.3565 0.9402 0.5631 0.5631 0.1144 0.2773 0.2773 0.2049
0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15876103
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403945.59502597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.50764719
PAW double counting = 61835.14900799 -60215.41882674
entropy T*S EENTRO = -0.00109828
eigenvalues EBANDS = -2299.60584915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.24291387 eV
energy without entropy = -386.24181559 energy(sigma->0) = -386.24254778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11279
total energy-change (2. order) :-0.5100580E+01 (-0.1883471E+00)
number of electron 674.0000010 magnetization 46.0770845
augmentation part 200.3805592 magnetization 31.1505094
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.094677 electrons x Angstroem
Tr[quadrupol] -14395.628442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000262 eV
added-field ion interaction -0.814004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95748E+00 rms(broyden)= 0.95746E+00
rms(prec ) = 0.10195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7273
2.2806 1.4068 1.4068 1.0116 0.5119 0.5119 0.4972 0.1144 0.2743 0.2743
0.2009 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83804879
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403977.67979406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.41244357
PAW double counting = 61866.71528742 -60247.06448929
entropy T*S EENTRO = -0.00395925
eigenvalues EBANDS = -2269.12350083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.34349359 eV
energy without entropy = -391.33953434 energy(sigma->0) = -391.34217384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10306
total energy-change (2. order) :-0.1374298E+01 (-0.5055962E-01)
number of electron 674.0000010 magnetization 43.8587372
augmentation part 200.3135758 magnetization 29.2670330
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.149232 electrons x Angstroem
Tr[quadrupol] -14395.513692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction -1.728300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82375E+00 rms(broyden)= 0.82375E+00
rms(prec ) = 0.87406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
2.2420 1.5169 1.1948 1.1948 0.6449 0.6449 0.5594 0.1144 0.2746 0.2746
0.3108 0.2224 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92336290
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403979.86467567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.90821859
PAW double counting = 61794.61575667 -60174.01910925
entropy T*S EENTRO = -0.00064219
eigenvalues EBANDS = -2267.84317317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.71779207 eV
energy without entropy = -392.71714988 energy(sigma->0) = -392.71757801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11146
total energy-change (2. order) :-0.2989753E+01 (-0.7613899E-01)
number of electron 674.0000010 magnetization 42.2492085
augmentation part 200.2546999 magnetization 28.3501802
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.191547 electrons x Angstroem
Tr[quadrupol] -14395.450935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001073 eV
added-field ion interaction -1.075366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69278E+00 rms(broyden)= 0.69277E+00
rms(prec ) = 0.77348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
2.0964 2.0964 1.0417 1.0417 0.7345 0.7345 0.4635 0.4635 0.1144 0.2772
0.2772 0.2462 0.2016 0.2248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57587498
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403978.91876089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.13860258
PAW double counting = 61652.55437786 -60030.12524707
entropy T*S EENTRO = -0.00011227
eigenvalues EBANDS = -2272.49475058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.70754534 eV
energy without entropy = -395.70743306 energy(sigma->0) = -395.70750791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.2275386E+01 (-0.3662129E-01)
number of electron 674.0000010 magnetization 41.7786870
augmentation part 200.2205675 magnetization 28.4529429
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.214586 electrons x Angstroem
Tr[quadrupol] -14395.260294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001347 eV
added-field ion interaction -7.607118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62039E+00 rms(broyden)= 0.62038E+00
rms(prec ) = 0.68773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
2.1045 2.1045 1.0311 1.0311 0.7634 0.7634 0.4522 0.4522 0.1144 0.2818
0.2818 0.2423 0.2423 0.2055 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.04384983
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403980.91339762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.48274338
PAW double counting = 61580.63669476 -59957.23470028
entropy T*S EENTRO = -0.00986395
eigenvalues EBANDS = -2265.55072717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.98293098 eV
energy without entropy = -397.97306703 energy(sigma->0) = -397.97964299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10454
total energy-change (2. order) :-0.6289100E+00 (-0.5586089E-02)
number of electron 674.0000010 magnetization 39.2171442
augmentation part 200.2099674 magnetization 26.1068578
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.220697 electrons x Angstroem
Tr[quadrupol] -14395.203934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001425 eV
added-field ion interaction -11.116143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60067E+00 rms(broyden)= 0.60067E+00
rms(prec ) = 0.65850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7419
2.2224 2.2224 1.0803 1.0803 0.9678 0.9678 0.5516 0.5516 0.5608 0.1144
0.3397 0.2755 0.2755 0.2432 0.2017 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.53474709
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403981.87985141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.94758499
PAW double counting = 61574.16625699 -59950.66282298
entropy T*S EENTRO = -0.01352338
eigenvalues EBANDS = -2261.26670229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.61184093 eV
energy without entropy = -398.59831755 energy(sigma->0) = -398.60733314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12331
total energy-change (2. order) :-0.2045503E+01 (-0.5013259E-01)
number of electron 674.0000010 magnetization 34.7785988
augmentation part 200.1914569 magnetization 22.8040121
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.204239 electrons x Angstroem
Tr[quadrupol] -14395.587763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001220 eV
added-field ion interaction -11.505894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56651E+00 rms(broyden)= 0.56650E+00
rms(prec ) = 0.59932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
3.0593 2.1305 1.3724 1.3724 0.8934 0.8934 0.6618 0.5917 0.5917 0.4010
0.1144 0.2762 0.2762 0.2793 0.2407 0.2012 0.2131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.14520057
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403988.06513131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.43040017
PAW double counting = 61561.87109782 -59938.24197552
entropy T*S EENTRO = -0.02261335
eigenvalues EBANDS = -2255.33679261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.65734417 eV
energy without entropy = -400.63473081 energy(sigma->0) = -400.64980638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13695
total energy-change (2. order) :-0.3249884E+01 (-0.1198411E+00)
number of electron 674.0000010 magnetization 29.3735496
augmentation part 200.1451862 magnetization 19.1026226
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.207664 electrons x Angstroem
Tr[quadrupol] -14396.090278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001262 eV
added-field ion interaction -11.079259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53502E+00 rms(broyden)= 0.53501E+00
rms(prec ) = 0.57610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8617
4.3322 2.1299 1.4788 1.4788 0.8598 0.8598 0.7371 0.6241 0.6241 0.4813
0.1144 0.2757 0.2757 0.3215 0.2700 0.2353 0.2018 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.57179400
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403993.85652780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.00336594
PAW double counting = 61513.52540494 -59889.52277737
entropy T*S EENTRO = -0.01631145
eigenvalues EBANDS = -2251.17464672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.90722840 eV
energy without entropy = -403.89091694 energy(sigma->0) = -403.90179125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14178
total energy-change (2. order) :-0.3694847E+01 (-0.1485464E+00)
number of electron 674.0000010 magnetization 24.4130551
augmentation part 200.0099736 magnetization 16.1024970
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.243797 electrons x Angstroem
Tr[quadrupol] -14396.477695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001739 eV
added-field ion interaction -12.279622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56860E+00 rms(broyden)= 0.56859E+00
rms(prec ) = 0.63919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9467
6.1771 2.1080 1.5663 1.5663 0.8896 0.8896 0.7005 0.6264 0.6264 0.4952
0.4952 0.1144 0.2760 0.2760 0.3163 0.2442 0.2159 0.2013 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.37095347
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403994.57119719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.13037182
PAW double counting = 61432.45697065 -59807.90606291
entropy T*S EENTRO = -0.02008113
eigenvalues EBANDS = -2250.62550006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.60207529 eV
energy without entropy = -407.58199417 energy(sigma->0) = -407.59538158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13716
total energy-change (2. order) :-0.2235075E+01 (-0.9672902E-01)
number of electron 674.0000010 magnetization 22.1388096
augmentation part 199.9549229 magnetization 15.9832372
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.267012 electrons x Angstroem
Tr[quadrupol] -14396.830779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002086 eV
added-field ion interaction -11.058956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57643E+00 rms(broyden)= 0.57642E+00
rms(prec ) = 0.63843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
6.7766 2.0978 1.6011 1.6011 0.9176 0.9176 0.6255 0.6255 0.6374 0.5232
0.5232 0.3265 0.2762 0.2762 0.1144 0.2475 0.2213 0.2014 0.2066 0.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.59127295
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403988.30250835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20407851
PAW double counting = 61373.61298169 -59749.00007588
entropy T*S EENTRO = -0.02722884
eigenvalues EBANDS = -2258.47814039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83715024 eV
energy without entropy = -409.80992140 energy(sigma->0) = -409.82807396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11500
total energy-change (2. order) :-0.9910452E+00 (-0.1716579E-01)
number of electron 674.0000010 magnetization 23.3305041
augmentation part 199.9457972 magnetization 18.3472313
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.279607 electrons x Angstroem
Tr[quadrupol] -14396.982227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002287 eV
added-field ion interaction -9.912132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56882E+00 rms(broyden)= 0.56882E+00
rms(prec ) = 0.62327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
6.6755 2.1119 1.5444 1.5444 0.5098 0.8811 0.8811 0.7115 0.6226 0.6226
0.5770 0.5770 0.1144 0.3273 0.2760 0.2760 0.2558 0.2344 0.2113 0.2016
0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.73789595
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403982.24152771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20082458
PAW double counting = 61357.33073505 -59732.93940178
entropy T*S EENTRO = -0.02609833
eigenvalues EBANDS = -2265.45309330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82819547 eV
energy without entropy = -410.80209714 energy(sigma->0) = -410.81949603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) :-0.3975730E-01 (-0.4009596E-02)
number of electron 674.0000010 magnetization 26.0835255
augmentation part 199.9548693 magnetization 20.3200234
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.263952 electrons x Angstroem
Tr[quadrupol] -14396.995299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002038 eV
added-field ion interaction -9.357156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53452E+00 rms(broyden)= 0.53452E+00
rms(prec ) = 0.58089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9504
6.6267 1.7472 2.1037 1.4927 1.4927 0.8630 0.8630 0.7701 0.6294 0.6294
0.6303 0.6303 0.1144 0.3655 0.2759 0.2759 0.3135 0.2545 0.2368 0.2114
0.2017 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.29312045
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403986.90931576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20866239
PAW double counting = 61358.11938374 -59733.47567499
entropy T*S EENTRO = -0.02853003
eigenvalues EBANDS = -2261.63806863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.86795277 eV
energy without entropy = -410.83942273 energy(sigma->0) = -410.85844276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) : 0.3975868E+00 (-0.1134587E-01)
number of electron 674.0000010 magnetization 28.0664935
augmentation part 199.9523099 magnetization 20.6688614
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.242069 electrons x Angstroem
Tr[quadrupol] -14396.998447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001714 eV
added-field ion interaction -9.303638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50902E+00 rms(broyden)= 0.50902E+00
rms(prec ) = 0.54674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
6.5639 2.8531 2.1063 1.4744 1.4744 0.8706 0.8706 0.6432 0.6432 0.7155
0.6785 0.6785 0.4125 0.1144 0.3300 0.2759 0.2759 0.2704 0.2475 0.2017
0.2105 0.2286 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.34696202
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403995.07672269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79517156
PAW double counting = 61374.91589346 -59750.08561093
entropy T*S EENTRO = -0.01875646
eigenvalues EBANDS = -2253.90977299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47036597 eV
energy without entropy = -410.45160951 energy(sigma->0) = -410.46411381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10573
total energy-change (2. order) : 0.8715420E-01 (-0.4306724E-02)
number of electron 674.0000010 magnetization 31.7867844
augmentation part 199.9465412 magnetization 23.4840304
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.237932 electrons x Angstroem
Tr[quadrupol] -14396.981360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001656 eV
added-field ion interaction -9.854522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50695E+00 rms(broyden)= 0.50695E+00
rms(prec ) = 0.54149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
6.3763 4.4835 2.1262 1.4536 1.4536 0.9034 0.9034 0.6755 0.6755 0.6950
0.6950 0.6577 0.4746 0.1144 0.3621 0.2759 0.2759 0.3027 0.2518 0.2338
0.2112 0.2016 0.1781 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.79613691
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403998.70320236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03641379
PAW double counting = 61391.84252435 -59767.05921639
entropy T*S EENTRO = -0.01010105
eigenvalues EBANDS = -2249.84823709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38321177 eV
energy without entropy = -410.37311072 energy(sigma->0) = -410.37984476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11073
total energy-change (2. order) : 0.2581970E+00 (-0.7211345E-02)
number of electron 674.0000010 magnetization 25.6855777
augmentation part 199.9293062 magnetization 16.2383634
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.229274 electrons x Angstroem
Tr[quadrupol] -14397.035499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001538 eV
added-field ion interaction -9.495942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58843E+00 rms(broyden)= 0.58842E+00
rms(prec ) = 0.61090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9559
7.2292 2.0938 1.5626 1.5626 1.4679 1.4679 0.9181 0.9181 0.8071 0.8071
0.6452 0.6452 0.6423 0.5245 0.1144 0.3635 0.2759 0.2759 0.3059 0.2532
0.2355 0.2113 0.2017 0.1798 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.15483478
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -404004.52266645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.59707543
PAW double counting = 61422.66511253 -59798.00877619
entropy T*S EENTRO = -0.01011492
eigenvalues EBANDS = -2244.56295003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12501479 eV
energy without entropy = -410.11489987 energy(sigma->0) = -410.12164315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12457
total energy-change (2. order) :-0.8163322E+00 (-0.2153331E-01)
number of electron 674.0000010 magnetization 15.6260921
augmentation part 199.9454274 magnetization 8.2514524
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.224006 electrons x Angstroem
Tr[quadrupol] -14396.924203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001468 eV
added-field ion interaction -7.941055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52020E+00 rms(broyden)= 0.52019E+00
rms(prec ) = 0.54901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
10.1586 2.0854 2.0854 2.0921 1.4862 1.4862 1.0465 1.0465 0.8581 0.8581
0.6407 0.6407 0.5921 0.5921 0.3921 0.1144 0.2759 0.2759 0.3225 0.2894
0.2523 0.2357 0.2113 0.2017 0.1793 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.70979168
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403986.90403514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.46950014
PAW double counting = 61372.94294622 -59748.37593330
entropy T*S EENTRO = -0.01901515
eigenvalues EBANDS = -2263.32707155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94134703 eV
energy without entropy = -410.92233188 energy(sigma->0) = -410.93500865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14820
total energy-change (2. order) :-0.5905052E+00 (-0.8145088E-01)
number of electron 674.0000010 magnetization 6.6164443
augmentation part 199.9655798 magnetization 3.9308032
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.213117 electrons x Angstroem
Tr[quadrupol] -14396.404232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001329 eV
added-field ion interaction -5.647465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58416E+00 rms(broyden)= 0.58413E+00
rms(prec ) = 0.59482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
15.3296 2.2231 2.2231 2.1360 1.4772 1.4772 1.1158 1.1158 0.8165 0.8165
0.6473 0.6473 0.5976 0.5976 0.4939 0.1144 0.3533 0.2759 0.2759 0.3111
0.2723 0.2537 0.2347 0.2112 0.2017 0.1792 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.00352074
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403941.89429893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50949034
PAW double counting = 61297.13620120 -59673.36172729
entropy T*S EENTRO = -0.00851750
eigenvalues EBANDS = -2309.47899085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53185223 eV
energy without entropy = -411.52333473 energy(sigma->0) = -411.52901306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13955
total energy-change (2. order) :-0.1330757E+01 (-0.3381908E-01)
number of electron 674.0000010 magnetization 4.9476293
augmentation part 200.0287016 magnetization 3.9372671
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.193540 electrons x Angstroem
Tr[quadrupol] -14395.905677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001096 eV
added-field ion interaction -3.396351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33655E+00 rms(broyden)= 0.33654E+00
rms(prec ) = 0.34886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
15.9289 2.2049 2.2049 2.1294 1.4894 1.4894 1.1260 1.1260 0.7566 0.7566
0.6650 0.6650 0.6067 0.6067 0.5131 0.1144 0.3430 0.2759 0.2759 0.3084
0.2914 0.2569 0.2329 0.2100 0.2015 0.2029 0.1836 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25486806
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403905.86811620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93374684
PAW double counting = 61230.79182244 -59607.35767979
entropy T*S EENTRO = 0.01208203
eigenvalues EBANDS = -2347.19180243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86260899 eV
energy without entropy = -412.87469102 energy(sigma->0) = -412.86663633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.5618461E+00 (-0.2410378E-02)
number of electron 674.0000010 magnetization 5.3776257
augmentation part 200.0466836 magnetization 4.6706066
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.192915 electrons x Angstroem
Tr[quadrupol] -14395.634862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001089 eV
added-field ion interaction -3.960973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27607E+00 rms(broyden)= 0.27607E+00
rms(prec ) = 0.28745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
15.8493 2.2159 2.2159 2.0869 1.5166 1.5166 1.1396 1.1396 0.6948 0.6948
0.6906 0.6906 0.5758 0.5758 0.4610 0.4610 0.4760 0.1144 0.2759 0.2759
0.3403 0.3033 0.2549 0.2549 0.2344 0.2113 0.2017 0.1851 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.69025281
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403895.27489549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29097437
PAW double counting = 61233.98636027 -59610.73816368
entropy T*S EENTRO = 0.00443859
eigenvalues EBANDS = -2356.94589204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42445509 eV
energy without entropy = -413.42889368 energy(sigma->0) = -413.42593462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) :-0.9578085E-01 (-0.9076062E-03)
number of electron 674.0000010 magnetization 6.0092438
augmentation part 200.0553043 magnetization 5.2588446
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.192290 electrons x Angstroem
Tr[quadrupol] -14395.500759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001082 eV
added-field ion interaction -4.521842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25921E+00 rms(broyden)= 0.25921E+00
rms(prec ) = 0.27085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
17.3984 2.3725 2.3725 1.7243 1.7243 1.7412 1.2155 1.2155 0.9265 0.9265
0.7076 0.7076 0.6292 0.6292 0.6165 0.6165 0.4446 0.1144 0.3536 0.2759
0.2759 0.3102 0.2690 0.2525 0.2351 0.2113 0.2017 0.1853 0.1796 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.12939101
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403891.36060936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14691750
PAW double counting = 61260.95024629 -59637.96358077
entropy T*S EENTRO = 0.00562577
eigenvalues EBANDS = -2359.99069643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52023594 eV
energy without entropy = -413.52586170 energy(sigma->0) = -413.52211119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11726
total energy-change (2. order) :-0.4196438E+00 (-0.3198046E-02)
number of electron 674.0000010 magnetization 2.8682515
augmentation part 200.1033054 magnetization 2.0841517
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.168896 electrons x Angstroem
Tr[quadrupol] -14395.028609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000835 eV
added-field ion interaction -2.963879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22232E+00 rms(broyden)= 0.22232E+00
rms(prec ) = 0.22890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
20.3367 2.1741 2.1741 2.0510 2.0510 1.4416 1.3212 1.3212 0.9527 0.9527
0.6882 0.6882 0.6425 0.6425 0.6275 0.6275 0.5441 0.1144 0.3709 0.2759
0.2759 0.3338 0.3063 0.2596 0.2490 0.2353 0.2113 0.2017 0.1850 0.1793
0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68760076
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403870.90133901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.48605317
PAW double counting = 61347.84203300 -59725.93738610
entropy T*S EENTRO = 0.00799401
eigenvalues EBANDS = -2380.68730568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93987978 eV
energy without entropy = -413.94787379 energy(sigma->0) = -413.94254445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12184
total energy-change (2. order) :-0.5227626E+00 (-0.4577957E-02)
number of electron 674.0000010 magnetization 1.0391629
augmentation part 200.1635227 magnetization 0.8048213
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.143139 electrons x Angstroem
Tr[quadrupol] -14394.443308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000599 eV
added-field ion interaction -1.230672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11037E+00 rms(broyden)= 0.11036E+00
rms(prec ) = 0.11586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
21.5104 2.2683 2.2683 1.9793 1.9793 1.4351 1.4351 1.4113 1.0399 1.0399
0.7775 0.7775 0.6383 0.6383 0.6478 0.6285 0.6285 0.4199 0.1144 0.3666
0.2759 0.2759 0.3115 0.2983 0.2551 0.2504 0.2350 0.2113 0.2017 0.1851
0.1793 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42104282
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403842.71744355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74429345
PAW double counting = 61349.56431791 -59728.19803053
entropy T*S EENTRO = -0.00172208
eigenvalues EBANDS = -2409.83757051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46264243 eV
energy without entropy = -414.46092035 energy(sigma->0) = -414.46206840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.6641023E+00 (-0.3131276E-02)
number of electron 674.0000010 magnetization 1.1356009
augmentation part 200.1987278 magnetization 1.2412456
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.092532 electrons x Angstroem
Tr[quadrupol] -14393.490317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000250 eV
added-field ion interaction -3.832423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10621E+00 rms(broyden)= 0.10621E+00
rms(prec ) = 0.11695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
21.6077 2.3664 2.3664 1.9130 1.9130 1.4810 1.4810 1.4048 1.0883 1.0883
0.8147 0.8147 0.6346 0.6346 0.6960 0.6184 0.6184 0.4098 0.4098 0.1144
0.3630 0.2759 0.2759 0.3167 0.2880 0.2565 0.2469 0.2351 0.2113 0.2017
0.1851 0.1793 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.81964163
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403816.60074277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96096145
PAW double counting = 61345.90518348 -59724.74929605
entropy T*S EENTRO = -0.00159395
eigenvalues EBANDS = -2433.02336857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12674471 eV
energy without entropy = -415.12515076 energy(sigma->0) = -415.12621339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.3454237E+00 (-0.1722331E-02)
number of electron 674.0000010 magnetization 1.4248017
augmentation part 200.2038778 magnetization 1.4989012
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.067327 electrons x Angstroem
Tr[quadrupol] -14392.991173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -3.792891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95854E-01 rms(broyden)= 0.95852E-01
rms(prec ) = 0.10967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
21.8093 2.4776 2.4776 1.8128 1.8128 1.5262 1.5262 1.2919 1.1448 1.1448
0.8668 0.8668 0.7278 0.6346 0.6346 0.6565 0.6565 0.4991 0.4991 0.1144
0.3676 0.2759 0.2759 0.3174 0.2979 0.2591 0.2495 0.2353 0.2017 0.2113
0.2179 0.1851 0.1792 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85929067
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403802.93495541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59238485
PAW double counting = 61353.94707543 -59732.82266472
entropy T*S EENTRO = -0.00240588
eigenvalues EBANDS = -2446.67336340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47216840 eV
energy without entropy = -415.46976252 energy(sigma->0) = -415.47136644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11135
total energy-change (2. order) :-0.6583642E-01 (-0.1300137E-02)
number of electron 674.0000010 magnetization 1.2027670
augmentation part 200.2027277 magnetization 1.2025587
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.058744 electrons x Angstroem
Tr[quadrupol] -14392.587382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -3.659882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84618E-01 rms(broyden)= 0.84616E-01
rms(prec ) = 0.93760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
22.3260 2.5058 2.5058 1.8158 1.8158 1.5396 1.5396 1.4156 1.4156 0.9281
0.9281 0.8143 0.7373 0.7373 0.6387 0.6387 0.6862 0.6173 0.4970 0.1144
0.2759 0.2759 0.3629 0.3444 0.3123 0.2870 0.2549 0.2487 0.2351 0.2113
0.2017 0.1851 0.1793 0.1693 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99233206
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403792.31523088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52204492
PAW double counting = 61359.76751842 -59738.61505355
entropy T*S EENTRO = -0.00249422
eigenvalues EBANDS = -2457.44959162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53800482 eV
energy without entropy = -415.53551060 energy(sigma->0) = -415.53717342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11524
total energy-change (2. order) :-0.1326692E-01 (-0.1586275E-02)
number of electron 674.0000010 magnetization 0.6466102
augmentation part 200.2035919 magnetization 0.6535161
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.058841 electrons x Angstroem
Tr[quadrupol] -14392.055588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -3.490380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62304E-01 rms(broyden)= 0.62302E-01
rms(prec ) = 0.64260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
22.7029 2.4591 2.4591 2.1953 1.8607 1.8607 1.3657 1.3657 1.3870 0.9780
0.9780 0.7702 0.7702 0.7938 0.6351 0.6351 0.7271 0.5837 0.5837 0.4490
0.1144 0.3784 0.2759 0.2759 0.3287 0.3076 0.2801 0.2552 0.2476 0.2351
0.2113 0.2017 0.1851 0.1793 0.1698 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16183333
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403776.86468800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49776304
PAW double counting = 61354.67871178 -59733.39577734
entropy T*S EENTRO = -0.00198312
eigenvalues EBANDS = -2473.18960149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55127174 eV
energy without entropy = -415.54928862 energy(sigma->0) = -415.55061070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11079
total energy-change (2. order) :-0.1346953E+00 (-0.7758361E-03)
number of electron 674.0000010 magnetization 0.6505561
augmentation part 200.2064667 magnetization 0.7394809
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.054597 electrons x Angstroem
Tr[quadrupol] -14391.719531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction -3.238676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61439E-01 rms(broyden)= 0.61438E-01
rms(prec ) = 0.64547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
22.8080 2.8535 2.7125 2.7125 1.8997 1.8997 1.4150 1.4150 1.2431 1.0573
1.0573 0.8548 0.8548 0.6343 0.6343 0.6880 0.6880 0.6616 0.6616 0.5007
0.1144 0.3762 0.3762 0.2759 0.2759 0.3183 0.3044 0.2775 0.2541 0.2472
0.2350 0.2113 0.2017 0.1851 0.1792 0.1700 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.41355156
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403765.98893409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34855781
PAW double counting = 61343.28272300 -59721.86286582
entropy T*S EENTRO = -0.00146178
eigenvalues EBANDS = -2484.44000780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68596707 eV
energy without entropy = -415.68450529 energy(sigma->0) = -415.68547981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12282
total energy-change (2. order) :-0.9510313E-01 (-0.2098615E-02)
number of electron 674.0000010 magnetization 0.7095571
augmentation part 200.2003776 magnetization 0.7387787
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.057052 electrons x Angstroem
Tr[quadrupol] -14391.109874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction -3.384298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52191E-01 rms(broyden)= 0.52190E-01
rms(prec ) = 0.56330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
22.8403 4.1878 2.3110 2.3110 1.8760 1.8760 1.4881 1.4881 1.5505 1.1143
1.1143 0.8888 0.8888 0.7202 0.7202 0.6377 0.6377 0.6839 0.5937 0.5937
0.4461 0.1144 0.3868 0.2759 0.2759 0.3477 0.3130 0.2974 0.2730 0.2538
0.2473 0.2350 0.2113 0.2017 0.1851 0.1792 0.1699 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26792166
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403748.84073322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25782354
PAW double counting = 61335.89520334 -59714.24943618
entropy T*S EENTRO = -0.00077377
eigenvalues EBANDS = -2501.67354563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78107019 eV
energy without entropy = -415.78029642 energy(sigma->0) = -415.78081227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11761
total energy-change (2. order) :-0.1073685E+00 (-0.1039575E-02)
number of electron 674.0000010 magnetization 0.5342387
augmentation part 200.1973054 magnetization 0.5061233
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.069156 electrons x Angstroem
Tr[quadrupol] -14390.661347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction -3.689604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41824E-01 rms(broyden)= 0.41823E-01
rms(prec ) = 0.49005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
22.9734 5.2446 2.3268 2.3268 1.8195 1.8195 1.9900 1.4108 1.4108 1.0505
1.0505 0.9451 0.9451 0.8024 0.8024 0.7653 0.6366 0.6366 0.6145 0.6145
0.4703 0.3976 0.1144 0.3659 0.2759 0.2759 0.3243 0.3045 0.2884 0.2664
0.2541 0.2468 0.2350 0.2113 0.2017 0.1851 0.1792 0.1699 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.96257069
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403735.79157694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12866401
PAW double counting = 61339.95257801 -59718.26373396
entropy T*S EENTRO = -0.00090530
eigenvalues EBANDS = -2514.43850523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88843866 eV
energy without entropy = -415.88753336 energy(sigma->0) = -415.88813690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11209
total energy-change (2. order) :-0.1244285E+00 (-0.4679590E-03)
number of electron 674.0000010 magnetization 0.4588893
augmentation part 200.1967316 magnetization 0.4237062
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.078624 electrons x Angstroem
Tr[quadrupol] -14390.416400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction -3.960138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32496E-01 rms(broyden)= 0.32495E-01
rms(prec ) = 0.40176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
23.0155 5.8817 2.4900 2.4900 1.8209 1.8209 1.9320 1.3832 1.3832 1.0640
0.9717 0.9717 0.8776 0.8776 0.8419 0.8419 0.6358 0.6358 0.6256 0.6256
0.4656 0.4656 0.1144 0.3814 0.3814 0.2759 0.2759 0.3199 0.3064 0.2813
0.2647 0.2534 0.2472 0.2350 0.2113 0.2017 0.1851 0.1792 0.1699 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.69199547
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403727.95670441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97282507
PAW double counting = 61340.21627564 -59718.51436094
entropy T*S EENTRO = -0.00115504
eigenvalues EBANDS = -2521.98421301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01286717 eV
energy without entropy = -416.01171212 energy(sigma->0) = -416.01248215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) :-0.3655793E-01 (-0.1845477E-03)
number of electron 674.0000010 magnetization 0.4237148
augmentation part 200.1947720 magnetization 0.3795248
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.085991 electrons x Angstroem
Tr[quadrupol] -14390.356585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction -4.074664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25596E-01 rms(broyden)= 0.25595E-01
rms(prec ) = 0.30184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
22.9299 7.5925 2.5959 2.5959 1.8257 1.8257 1.9140 1.3831 1.3831 1.3761
1.1544 0.9784 0.9784 0.8393 0.8393 0.7648 0.6367 0.6367 0.6744 0.6744
0.5715 0.5715 0.4142 0.1144 0.3801 0.2759 0.2759 0.3398 0.3100 0.2994
0.2757 0.2350 0.2535 0.2464 0.2504 0.2113 0.2017 0.1851 0.1792 0.1699
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.57743421
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403725.82375037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92661756
PAW double counting = 61339.93498507 -59718.21779250
entropy T*S EENTRO = -0.00133125
eigenvalues EBANDS = -2524.00805787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04942509 eV
energy without entropy = -416.04809384 energy(sigma->0) = -416.04898134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11464
total energy-change (2. order) :-0.7579967E-01 (-0.2658727E-03)
number of electron 674.0000010 magnetization 0.2823680
augmentation part 200.1914124 magnetization 0.2182055
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.100204 electrons x Angstroem
Tr[quadrupol] -14390.282722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction -4.449157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21022E-01 rms(broyden)= 0.21022E-01
rms(prec ) = 0.23084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
22.8977 9.7966 2.6990 2.6990 1.8282 1.8282 2.0078 1.3921 1.3921 1.4739
1.4739 0.9948 0.9948 0.8591 0.8591 0.7167 0.7167 0.6365 0.6365 0.6918
0.6092 0.6092 0.4676 0.1144 0.4008 0.3688 0.2759 0.2759 0.3292 0.3082
0.2960 0.2737 0.2017 0.2113 0.2543 0.2350 0.2471 0.2453 0.1851 0.1792
0.1699 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.20286439
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403724.08276937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84654237
PAW double counting = 61345.67420858 -59723.98578690
entropy T*S EENTRO = -0.00156023
eigenvalues EBANDS = -2525.34119367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12522476 eV
energy without entropy = -416.12366453 energy(sigma->0) = -416.12470468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.9588560E-01 (-0.1386902E-03)
number of electron 674.0000010 magnetization 0.0981488
augmentation part 200.1925898 magnetization 0.0496283
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.112658 electrons x Angstroem
Tr[quadrupol] -14390.238262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -4.666012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14111E-01 rms(broyden)= 0.14110E-01
rms(prec ) = 0.16183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
23.1309 10.5007 2.6988 2.6988 1.8263 1.8263 1.8641 1.8641 1.3944 1.3944
1.3571 1.0017 1.0017 0.8754 0.8754 0.7459 0.7459 0.6364 0.6364 0.6717
0.6282 0.6282 0.5131 0.4592 0.1144 0.3813 0.3612 0.2759 0.2759 0.3250
0.3063 0.2978 0.2736 0.2017 0.2113 0.2350 0.2540 0.2475 0.2449 0.1851
0.1792 0.1699 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.98593175
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403722.84721333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75348219
PAW double counting = 61348.03245326 -59726.36647536
entropy T*S EENTRO = -0.00160170
eigenvalues EBANDS = -2526.34015724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22111036 eV
energy without entropy = -416.21950866 energy(sigma->0) = -416.22057646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10520
total energy-change (2. order) :-0.3105873E-01 (-0.3908199E-04)
number of electron 674.0000010 magnetization -0.0336641
augmentation part 200.1947391 magnetization -0.0481065
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.117835 electrons x Angstroem
Tr[quadrupol] -14390.244466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000406 eV
added-field ion interaction -4.880438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68627E-02 rms(broyden)= 0.68622E-02
rms(prec ) = 0.73640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
23.2880 10.8411 2.6208 2.6208 2.1223 2.1223 1.8223 1.8223 1.3891 1.3891
0.9957 0.9957 1.0286 0.9708 0.9708 0.8608 0.8608 0.6366 0.6366 0.7195
0.7195 0.6131 0.6131 0.4799 0.1144 0.3881 0.3703 0.2759 0.2759 0.3358
0.3133 0.3057 0.2914 0.2729 0.2017 0.2113 0.2350 0.2541 0.2474 0.2445
0.1851 0.1792 0.1699 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77147001
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403723.00173903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72483347
PAW double counting = 61345.80493984 -59724.13428815
entropy T*S EENTRO = -0.00156489
eigenvalues EBANDS = -2525.97829039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25216909 eV
energy without entropy = -416.25060419 energy(sigma->0) = -416.25164746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10585
total energy-change (2. order) :-0.1479168E-01 (-0.2258203E-04)
number of electron 674.0000010 magnetization -0.0429695
augmentation part 200.1953232 magnetization -0.0306440
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.124384 electrons x Angstroem
Tr[quadrupol] -14390.274157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction -5.151657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78599E-02 rms(broyden)= 0.78596E-02
rms(prec ) = 0.82876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
23.4302 11.0168 2.6274 2.2851 1.6419 1.6419 1.5627 1.5627 1.3627 1.3627
1.2060 0.9639 0.9639 0.7587 0.7587 0.6005 0.6005 0.4862 0.4862 0.5154
0.3999 0.3999 0.3502 0.3502 0.1681 0.1699 0.1793 0.1847 0.1980 0.1980
0.2094 0.3123 0.2900 0.2900 0.3077 0.2753 0.2395 0.2526 0.2526 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.50020489
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403724.10604571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71824419
PAW double counting = 61343.67506668 -59721.99922682
entropy T*S EENTRO = -0.00150789
eigenvalues EBANDS = -2524.61616618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26696077 eV
energy without entropy = -416.26545289 energy(sigma->0) = -416.26645814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9331
total energy-change (2. order) :-0.5923922E-02 (-0.8063679E-05)
number of electron 674.0000010 magnetization 0.0086162
augmentation part 200.1958972 magnetization 0.0259471
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.129175 electrons x Angstroem
Tr[quadrupol] -14390.312305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000488 eV
added-field ion interaction -4.964683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58511E-02 rms(broyden)= 0.58508E-02
rms(prec ) = 0.67248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
23.2640 11.5533 2.5719 2.5219 1.7778 1.7778 1.4931 1.4931 1.4756 1.4756
1.1289 1.1289 0.9839 0.7625 0.7625 0.6614 0.6614 0.4857 0.4857 0.5501
0.5501 0.4089 0.3637 0.3548 0.3385 0.1681 0.1699 0.1794 0.1846 0.1993
0.1993 0.2091 0.3070 0.3070 0.2934 0.2763 0.2678 0.2526 0.2526 0.2395
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.68714392
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403724.83825551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71264824
PAW double counting = 61345.82438766 -59724.18926347
entropy T*S EENTRO = -0.00154878
eigenvalues EBANDS = -2524.03046681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27288469 eV
energy without entropy = -416.27133591 energy(sigma->0) = -416.27236843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9527
total energy-change (2. order) :-0.7051163E-02 (-0.1092183E-04)
number of electron 674.0000010 magnetization 0.0139016
augmentation part 200.1941094 magnetization 0.0181365
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.134414 electrons x Angstroem
Tr[quadrupol] -14390.344487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000529 eV
added-field ion interaction -5.166061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37672E-02 rms(broyden)= 0.37669E-02
rms(prec ) = 0.41820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
23.2663 11.7223 2.6816 2.5081 1.9016 1.9016 1.5382 1.5382 1.4046 1.4046
1.1884 1.1884 1.0416 0.7680 0.7680 0.7481 0.4908 0.4908 0.5874 0.5874
0.5385 0.4586 0.4051 0.3578 0.3578 0.1683 0.1699 0.1808 0.1808 0.1906
0.1906 0.2096 0.3229 0.3079 0.3079 0.2916 0.2763 0.2633 0.2375 0.2449
0.2543 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.48572548
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403726.33058558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71541047
PAW double counting = 61345.67581736 -59724.04444906
entropy T*S EENTRO = -0.00159301
eigenvalues EBANDS = -2522.34273157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27993586 eV
energy without entropy = -416.27834285 energy(sigma->0) = -416.27940485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8580
total energy-change (2. order) :-0.2986287E-02 (-0.5207385E-05)
number of electron 674.0000010 magnetization -0.0085138
augmentation part 200.1933403 magnetization -0.0071233
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.139131 electrons x Angstroem
Tr[quadrupol] -14390.393904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000566 eV
added-field ion interaction -4.932224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24200E-02 rms(broyden)= 0.24197E-02
rms(prec ) = 0.26878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
23.2958 11.7657 2.9513 2.6675 1.5816 1.5816 1.8085 1.6807 1.6807 1.3930
1.3930 1.1074 1.1074 0.7732 0.7732 0.6718 0.6718 0.6839 0.4949 0.4949
0.5448 0.5448 0.4084 0.3652 0.3481 0.3481 0.1681 0.1699 0.1931 0.1931
0.1796 0.1842 0.2092 0.3087 0.3087 0.2936 0.2936 0.2769 0.2385 0.2568
0.2545 0.2446 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71952456
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403727.53107584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71914794
PAW double counting = 61344.61500805 -59722.98257328
entropy T*S EENTRO = -0.00159835
eigenvalues EBANDS = -2521.38382529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28292214 eV
energy without entropy = -416.28132379 energy(sigma->0) = -416.28238936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7114
total energy-change (2. order) :-0.1267869E-02 (-0.1769723E-05)
number of electron 674.0000010 magnetization -0.0062185
augmentation part 200.1934958 magnetization -0.0005954
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.142180 electrons x Angstroem
Tr[quadrupol] -14390.434194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000591 eV
added-field ion interaction -4.616092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20605E-02 rms(broyden)= 0.20603E-02
rms(prec ) = 0.23411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
23.2538 11.8621 3.4321 2.6327 1.9448 1.5795 1.5795 1.6150 1.6150 1.3857
1.3857 1.1961 1.1961 0.7635 0.7635 0.7792 0.7792 0.4766 0.4766 0.6439
0.5692 0.5692 0.5439 0.4062 0.3576 0.3576 0.3404 0.1681 0.1699 0.1947
0.1947 0.1796 0.1845 0.2092 0.3094 0.3094 0.2948 0.2790 0.2745 0.2541
0.2541 0.2384 0.2471 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.03563155
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403728.27786465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72079534
PAW double counting = 61343.59378787 -59721.96016391
entropy T*S EENTRO = -0.00160252
eigenvalues EBANDS = -2520.95724375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28419001 eV
energy without entropy = -416.28258749 energy(sigma->0) = -416.28365584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6653
total energy-change (2. order) :-0.7306175E-03 (-0.9503014E-06)
number of electron 674.0000010 magnetization -0.0029118
augmentation part 200.1933688 magnetization 0.0017076
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.144133 electrons x Angstroem
Tr[quadrupol] -14390.489694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000608 eV
added-field ion interaction -3.819438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15601E-02 rms(broyden)= 0.15597E-02
rms(prec ) = 0.17390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
19.4931 11.7171 2.9087 2.6938 2.0573 1.7708 1.7708 1.4144 1.4144 0.9231
0.9231 1.0164 0.8428 0.8428 0.6562 0.6562 0.5209 0.5209 0.5656 0.5656
0.1014 0.4175 0.3837 0.3837 0.3533 0.1678 0.1697 0.1792 0.1854 0.3342
0.2094 0.3119 0.2939 0.2336 0.2771 0.2751 0.2605 0.2443 0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83226884
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403728.79028598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72221199
PAW double counting = 61343.10226002 -59721.46623870
entropy T*S EENTRO = -0.00159962
eigenvalues EBANDS = -2521.24600725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28492063 eV
energy without entropy = -416.28332101 energy(sigma->0) = -416.28438742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6659
total energy-change (2. order) :-0.7657694E-03 (-0.7325334E-06)
number of electron 674.0000010 magnetization 0.0006319
augmentation part 200.1932050 magnetization 0.0037272
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.145564 electrons x Angstroem
Tr[quadrupol] -14390.540717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000620 eV
added-field ion interaction -2.988754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10365E-02 rms(broyden)= 0.10360E-02
rms(prec ) = 0.11068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
20.0777 11.8318 3.1973 2.6856 2.2039 1.7548 1.7548 1.4731 1.4731 0.9627
0.9627 1.1077 0.8495 0.8495 0.6852 0.6852 0.5851 0.5124 0.5124 0.5336
0.5336 0.1004 0.4175 0.3768 0.3768 0.3506 0.1679 0.1697 0.1792 0.1854
0.2095 0.3187 0.3124 0.2320 0.2889 0.2767 0.2743 0.2605 0.2441 0.2473
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.66294077
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.18632239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72326889
PAW double counting = 61342.72834608 -59721.08898277
entropy T*S EENTRO = -0.00158952
eigenvalues EBANDS = -2521.68581752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28568640 eV
energy without entropy = -416.28409688 energy(sigma->0) = -416.28515656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6510
total energy-change (2. order) :-0.5161287E-03 (-0.5587200E-06)
number of electron 674.0000010 magnetization -0.0060188
augmentation part 200.1931730 magnetization -0.0042900
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.148123 electrons x Angstroem
Tr[quadrupol] -14390.272807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000642 eV
added-field ion interaction -8.344573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16553E-02 rms(broyden)= 0.16549E-02
rms(prec ) = 0.23101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
20.0581 11.8784 3.3035 2.6135 2.1564 1.9003 1.9003 1.4263 1.4263 1.2886
0.9541 0.9541 0.8603 0.8603 0.7438 0.7438 0.6185 0.5297 0.5297 0.5480
0.5480 0.0684 0.4172 0.3963 0.3696 0.3696 0.3503 0.1679 0.1696 0.1792
0.1852 0.2093 0.3156 0.3120 0.2315 0.2859 0.2773 0.2601 0.2724 0.2445
0.2476 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.30709966
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.39914072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72371295
PAW double counting = 61342.52084679 -59720.88062547
entropy T*S EENTRO = -0.00158833
eigenvalues EBANDS = -2516.11897745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28620253 eV
energy without entropy = -416.28461419 energy(sigma->0) = -416.28567308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5296
total energy-change (2. order) :-0.4530847E-03 (-0.3233435E-06)
number of electron 674.0000010 magnetization -0.0039314
augmentation part 200.1931972 magnetization -0.0014557
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.150138 electrons x Angstroem
Tr[quadrupol] -14390.137750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000659 eV
added-field ion interaction -11.145856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16241E-02 rms(broyden)= 0.16238E-02
rms(prec ) = 0.23262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
20.2497 11.9046 3.5206 2.6132 2.0938 1.5332 1.5332 1.7233 1.6619 1.6619
0.9441 0.9441 0.8675 0.8675 0.8063 0.8063 0.0661 0.5314 0.5314 0.5839
0.5839 0.5774 0.5774 0.4192 0.3851 0.3851 0.1679 0.1697 0.1792 0.1853
0.2107 0.3276 0.3276 0.2276 0.3120 0.3057 0.2855 0.2778 0.2715 0.2587
0.2475 0.2465 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.50579935
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.54874086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72370903
PAW double counting = 61342.47795279 -59720.83811969
entropy T*S EENTRO = -0.00158662
eigenvalues EBANDS = -2513.16813968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28665561 eV
energy without entropy = -416.28506900 energy(sigma->0) = -416.28612674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.1491640E-03 (-0.1471875E-06)
number of electron 674.0000010 magnetization -0.0025814
augmentation part 200.1931812 magnetization -0.0007765
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.150613 electrons x Angstroem
Tr[quadrupol] -14390.093550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000664 eV
added-field ion interaction -12.079828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86094E-03 rms(broyden)= 0.86036E-03
rms(prec ) = 0.11636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
20.2741 11.9220 3.7178 2.6137 2.2599 2.0236 1.6127 1.6127 1.5089 1.5089
0.9274 0.9274 0.8687 0.8687 0.8538 0.8538 0.5278 0.5278 0.6033 0.6033
0.5694 0.5694 0.0557 0.4127 0.3838 0.3838 0.3844 0.3487 0.1697 0.1679
0.1791 0.1852 0.2112 0.3228 0.3129 0.2280 0.2952 0.2829 0.2777 0.2706
0.2580 0.2445 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.57182276
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.62936764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72384571
PAW double counting = 61342.53620398 -59720.89663658
entropy T*S EENTRO = -0.00158705
eigenvalues EBANDS = -2512.15355602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28680478 eV
energy without entropy = -416.28521772 energy(sigma->0) = -416.28627576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5529
total energy-change (2. order) :-0.1220062E-03 (-0.2073824E-06)
number of electron 674.0000010 magnetization -0.0109292
augmentation part 200.1932014 magnetization -0.0093942
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.150506 electrons x Angstroem
Tr[quadrupol] -14390.094647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000663 eV
added-field ion interaction -12.071221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69624E-03 rms(broyden)= 0.69547E-03
rms(prec ) = 0.90604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
12.9305 11.6666 3.7290 2.5784 2.0978 1.5038 1.5038 1.6525 1.3106 0.9050
0.9050 0.9662 0.9662 0.6589 0.6589 0.7416 0.6808 0.5940 0.5940 0.0252
0.5161 0.4661 0.4106 0.3826 0.1679 0.1697 0.1790 0.1853 0.3348 0.3348
0.3153 0.3121 0.2305 0.2911 0.2761 0.2721 0.2561 0.2478 0.2445 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.58043061
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.71203555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72400654
PAW double counting = 61342.58620903 -59720.94665955
entropy T*S EENTRO = -0.00158440
eigenvalues EBANDS = -2512.07976352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28692678 eV
energy without entropy = -416.28534238 energy(sigma->0) = -416.28639865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3825
total energy-change (2. order) :-0.8901611E-04 (-0.6191999E-07)
number of electron 674.0000010 magnetization -0.0092847
augmentation part 200.1932263 magnetization -0.0056714
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.150579 electrons x Angstroem
Tr[quadrupol] -14390.093919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000663 eV
added-field ion interaction -12.077132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66915E-03 rms(broyden)= 0.66843E-03
rms(prec ) = 0.69101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
13.1443 11.7167 3.8658 2.5815 2.0470 2.0470 1.4575 1.4575 1.3040 0.9154
0.9154 1.0227 1.0227 0.6316 0.6316 0.7179 0.6657 0.6657 0.0235 0.5880
0.5880 0.4508 0.4508 0.4099 0.3837 0.1679 0.1696 0.1790 0.1854 0.3315
0.3315 0.3154 0.3075 0.2889 0.2315 0.2718 0.2759 0.2535 0.2480 0.2449
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.57451898
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.75802562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72396335
PAW double counting = 61342.54886785 -59720.90946049
entropy T*S EENTRO = -0.00158444
eigenvalues EBANDS = -2512.02776548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28701580 eV
energy without entropy = -416.28543135 energy(sigma->0) = -416.28648765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) :-0.1018302E-03 (-0.5019722E-07)
number of electron 674.0000010 magnetization -0.0043206
augmentation part 200.1932022 magnetization -0.0012981
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.150349 electrons x Angstroem
Tr[quadrupol] -14390.115844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000661 eV
added-field ion interaction -11.610045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85565E-03 rms(broyden)= 0.85509E-03
rms(prec ) = 0.11086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
13.2822 11.8570 3.8745 2.5492 2.5492 2.1121 1.3423 1.3423 1.3204 0.9615
0.9615 1.0690 1.0690 0.6324 0.6324 0.7452 0.7452 0.7101 0.5972 0.5972
0.0281 0.5360 0.4682 0.4091 0.3829 0.1791 0.1854 0.1679 0.1697 0.3452
0.3302 0.3302 0.3156 0.3073 0.2866 0.2313 0.2718 0.2755 0.2525 0.2480
0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.04160820
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.81644213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72405904
PAW double counting = 61342.60674919 -59720.96728248
entropy T*S EENTRO = -0.00158558
eigenvalues EBANDS = -2512.43669394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28711763 eV
energy without entropy = -416.28553205 energy(sigma->0) = -416.28658910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3227
total energy-change (2. order) :-0.4640924E-04 (-0.4515103E-07)
number of electron 674.0000010 magnetization -0.0027057
augmentation part 200.1931737 magnetization -0.0010065
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.150195 electrons x Angstroem
Tr[quadrupol] -14390.136138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000660 eV
added-field ion interaction -11.150065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62032E-03 rms(broyden)= 0.61956E-03
rms(prec ) = 0.84457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
13.5483 11.7965 3.8690 2.6938 2.6938 2.0848 1.2664 1.2664 1.1453 1.1453
1.2511 1.1261 0.9991 0.8187 0.6520 0.6520 0.0261 0.7391 0.6611 0.5925
0.5925 0.6230 0.4447 0.4447 0.4087 0.3835 0.1680 0.1697 0.1791 0.1854
0.3350 0.3350 0.3163 0.3077 0.2317 0.2929 0.2836 0.2726 0.2726 0.2518
0.2482 0.2440 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.50158986
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.83504270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72411665
PAW double counting = 61342.65256750 -59721.01280991
entropy T*S EENTRO = -0.00158542
eigenvalues EBANDS = -2512.87847010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28716404 eV
energy without entropy = -416.28557862 energy(sigma->0) = -416.28663557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2935
total energy-change (2. order) :-0.5518153E-04 (-0.2626895E-07)
number of electron 674.0000010 magnetization -0.0011285
augmentation part 200.1931586 magnetization 0.0000725
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.150091 electrons x Angstroem
Tr[quadrupol] -14390.156451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000659 eV
added-field ion interaction -10.694523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35250E-03 rms(broyden)= 0.35115E-03
rms(prec ) = 0.42667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
14.4490 11.7426 3.8275 2.8823 2.6539 2.1241 1.3222 1.3222 1.3148 1.2544
1.2544 1.0536 0.8782 0.8782 0.0166 0.8045 0.6469 0.6469 0.7260 0.6946
0.6270 0.5642 0.5642 0.4535 0.4161 0.3851 0.1679 0.1696 0.1791 0.1854
0.3600 0.3321 0.3321 0.3156 0.3076 0.2215 0.2317 0.2831 0.2737 0.2724
0.2620 0.2449 0.2501 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.95713278
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.83967806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72407459
PAW double counting = 61342.65254227 -59721.01254633
entropy T*S EENTRO = -0.00158640
eigenvalues EBANDS = -2513.32962813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28721922 eV
energy without entropy = -416.28563282 energy(sigma->0) = -416.28669042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3554
total energy-change (2. order) :-0.9564543E-04 (-0.6381148E-07)
number of electron 674.0000010 magnetization -0.0002018
augmentation part 200.1931066 magnetization 0.0004173
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.149880 electrons x Angstroem
Tr[quadrupol] -14390.199634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000657 eV
added-field ion interaction -9.785142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36038E-03 rms(broyden)= 0.35907E-03
rms(prec ) = 0.47742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
11.9444 4.3725 3.7132 3.2291 2.0393 1.9342 1.3156 1.3156 1.5129 1.3850
1.0453 0.7963 0.7963 0.8971 0.8477 0.0173 0.6762 0.6153 0.5707 0.5707
0.4758 0.4758 0.4443 0.3720 0.3720 0.1695 0.1679 0.1832 0.1869 0.3387
0.3151 0.3151 0.2433 0.2433 0.2491 0.2491 0.2617 0.2824 0.2718 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.86651518
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.87659296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72415177
PAW double counting = 61342.65952787 -59721.01946565
entropy T*S EENTRO = -0.00158667
eigenvalues EBANDS = -2514.20233447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28731487 eV
energy without entropy = -416.28572820 energy(sigma->0) = -416.28678598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3455
total energy-change (2. order) :-0.8999476E-04 (-0.5593285E-07)
number of electron 674.0000010 magnetization 0.0004623
augmentation part 200.1930814 magnetization 0.0007162
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.149795 electrons x Angstroem
Tr[quadrupol] -14390.219503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000656 eV
added-field ion interaction -9.332610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16581E-03 rms(broyden)= 0.16293E-03
rms(prec ) = 0.18844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
12.0163 4.6085 3.7279 3.4470 2.0212 1.9255 1.5239 1.3094 1.3094 1.3379
1.2030 0.7696 0.7696 0.8769 0.8769 0.7685 0.0188 0.6312 0.6312 0.4819
0.4819 0.5144 0.4167 0.4167 0.3829 0.3829 0.1695 0.1679 0.1832 0.1855
0.3342 0.3142 0.3142 0.2431 0.2431 0.2486 0.2486 0.2604 0.2824 0.2718
0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.31904870
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.89592026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72414759
PAW double counting = 61342.66148303 -59721.02146922
entropy T*S EENTRO = -0.00158698
eigenvalues EBANDS = -2514.63557779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28740486 eV
energy without entropy = -416.28581788 energy(sigma->0) = -416.28687587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2797
total energy-change (2. order) :-0.3661142E-04 (-0.1977039E-07)
number of electron 674.0000010 magnetization 0.0010838
augmentation part 200.1930741 magnetization 0.0011493
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.149692 electrons x Angstroem
Tr[quadrupol] -14390.240651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000656 eV
added-field ion interaction -8.879626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11077E-03 rms(broyden)= 0.10643E-03
rms(prec ) = 0.11414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
12.0404 4.6863 3.6586 3.6586 2.0487 2.0487 1.9790 1.2266 1.2266 1.3300
1.3300 0.7484 0.7484 0.8855 0.8695 0.8695 0.0189 0.6299 0.6299 0.5769
0.5769 0.4456 0.4456 0.4726 0.3804 0.3804 0.1679 0.1693 0.1822 0.1828
0.3507 0.3199 0.3122 0.3004 0.2395 0.2395 0.2456 0.2478 0.2584 0.2699
0.2780 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.77203282
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.89785428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72413437
PAW double counting = 61342.66438833 -59721.02440241
entropy T*S EENTRO = -0.00158683
eigenvalues EBANDS = -2515.08662353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28744147 eV
energy without entropy = -416.28585464 energy(sigma->0) = -416.28691253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.3506646E-04 (-0.2122911E-07)
number of electron 674.0000010 magnetization -0.0002048
augmentation part 200.1930589 magnetization -0.0003079
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.149585 electrons x Angstroem
Tr[quadrupol] -14390.262097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000655 eV
added-field ion interaction -8.426926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90897E-04 rms(broyden)= 0.85556E-04
rms(prec ) = 0.90726E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
12.0252 4.8096 3.6875 3.6875 2.1691 2.1691 1.9467 1.3379 1.3379 1.3664
1.3664 0.7827 0.7827 0.9951 0.8781 0.8781 0.0238 0.6585 0.6585 0.6175
0.6175 0.4775 0.4775 0.4462 0.4010 0.3724 0.3724 0.1679 0.1693 0.1774
0.1831 0.2139 0.3319 0.3114 0.3154 0.2891 0.2745 0.2715 0.2642 0.2603
0.2443 0.2490 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.22473366
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.90268774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72415751
PAW double counting = 61342.66408008 -59721.02417254
entropy T*S EENTRO = -0.00158693
eigenvalues EBANDS = -2515.53447065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28747654 eV
energy without entropy = -416.28588961 energy(sigma->0) = -416.28694756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3029
total energy-change (2. order) :-0.3506935E-04 (-0.3303102E-07)
number of electron 674.0000010 magnetization -0.0001824
augmentation part 200.1930764 magnetization -0.0000167
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.149038 electrons x Angstroem
Tr[quadrupol] -14390.509176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction -3.504753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45878E-03 rms(broyden)= 0.45773E-03
rms(prec ) = 0.66549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
12.0455 4.7875 4.5432 3.5191 2.5263 2.0725 1.9269 1.3918 1.3918 1.4036
1.4036 1.0237 0.7355 0.7355 0.8947 0.8947 0.8348 0.0004 0.6361 0.6361
0.5774 0.5774 0.4913 0.4913 0.4298 0.3904 0.3686 0.3686 0.1679 0.1693
0.1777 0.1829 0.2118 0.3193 0.3103 0.3158 0.2904 0.2657 0.2724 0.2743
0.2514 0.2470 0.2470 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14691176
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.89586432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72407277
PAW double counting = 61342.65225489 -59721.01246052
entropy T*S EENTRO = -0.00158567
eigenvalues EBANDS = -2520.46331058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28751161 eV
energy without entropy = -416.28592593 energy(sigma->0) = -416.28698305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2755
total energy-change (2. order) :-0.1718633E-04 (-0.1801560E-07)
number of electron 674.0000010 magnetization 0.0008350
augmentation part 200.1930705 magnetization 0.0009527
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.149133 electrons x Angstroem
Tr[quadrupol] -14390.621156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000651 eV
added-field ion interaction -1.282202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86859E-04 rms(broyden)= 0.81212E-04
rms(prec ) = 0.10302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
12.0389 6.6838 5.7597 3.5234 2.5541 2.0046 2.0046 1.2885 1.2885 1.0234
0.9095 0.9095 0.7915 0.7915 0.6793 0.6793 0.0204 0.6475 0.6475 0.4479
0.4479 0.5450 0.5393 0.4438 0.3974 0.1692 0.1678 0.1804 0.3394 0.3359
0.2167 0.3157 0.3059 0.2915 0.2754 0.2702 0.2536 0.2467 0.2467 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36946224
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.88990056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72402706
PAW double counting = 61342.64208214 -59721.00226014
entropy T*S EENTRO = -0.00158672
eigenvalues EBANDS = -2522.69182287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28752879 eV
energy without entropy = -416.28594208 energy(sigma->0) = -416.28699989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2635
total energy-change (2. order) :-0.1381673E-04 (-0.1462850E-07)
number of electron 674.0000010 magnetization 0.0000493
augmentation part 200.1930570 magnetization -0.0000775
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.149345 electrons x Angstroem
Tr[quadrupol] -14390.643385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction -0.838438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21434E-03 rms(broyden)= 0.21211E-03
rms(prec ) = 0.30894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
12.1058 6.4583 6.4583 3.5592 2.5571 2.0113 2.0113 1.3178 1.3178 1.1355
0.9245 0.9245 0.9466 0.8377 0.0199 0.6714 0.6714 0.6418 0.6418 0.5656
0.5426 0.4391 0.4391 0.4638 0.3897 0.3897 0.1692 0.1678 0.1804 0.2094
0.3382 0.3353 0.3151 0.3038 0.2906 0.2755 0.2702 0.2534 0.2467 0.2467
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81322396
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.89808820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72405953
PAW double counting = 61342.65014259 -59721.01038253
entropy T*S EENTRO = -0.00158770
eigenvalues EBANDS = -2523.12738033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28754261 eV
energy without entropy = -416.28595491 energy(sigma->0) = -416.28701338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.6024558E-05 (-0.9687907E-08)
number of electron 674.0000010 magnetization 0.0000493
augmentation part 200.1930570 magnetization -0.0000775
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.149365 electrons x Angstroem
Tr[quadrupol] -14390.643238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000653 eV
added-field ion interaction -0.838551 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81311101
Ewald energy TEWEN = 353805.61183675
-Hartree energ DENC = -403729.89504390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72403001
PAW double counting = 61342.64453138 -59721.00475147
entropy T*S EENTRO = -0.00158734
eigenvalues EBANDS = -2523.13030839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28754863 eV
energy without entropy = -416.28596129 energy(sigma->0) = -416.28701952
--------------------------------------------------------------------------------------------------------
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 -73.8402 2 -73.8325 3 -73.8332 4 -73.8435 5 -73.8410
6 -73.8437 7 -73.8371 8 -73.8445 9 -73.8501 10 -73.8308
11 -73.8421 12 -73.8294 13 -73.8462 14 -73.8395 15 -73.8446
16 -73.8347 17 -74.3534 18 -74.3672 19 -74.3510 20 -74.3546
21 -74.3527 22 -74.3657 23 -74.3496 24 -74.3707 25 -74.3556
26 -74.3544 27 -74.3577 28 -74.3535 29 -74.3653 30 -74.3616
31 -74.3617 32 -74.3645 33 -74.3798 34 -74.3545 35 -74.3797
36 -74.3598 37 -74.3529 38 -74.3448 39 -74.3562 40 -74.3568
41 -74.3558 42 -74.3539 43 -74.3572 44 -74.3539 45 -74.3405
46 -74.3556 47 -74.3810 48 -74.3474 49 -73.8554 50 -73.8277
51 -73.8699 52 -73.8392 53 -73.9006 54 -73.8111 55 -73.8502
56 -73.8421 57 -73.8412 58 -73.8381 59 -73.8399 60 -73.8359
61 -73.8503 62 -73.8748 63 -73.8236 64 -73.8474 65 -39.3679
66 -40.1141 67 -39.7292 68 -40.1556 69 -76.5142 70 -76.3561
71 -76.5603 72 -76.5003 73 -95.2276
E-fermi : -0.1887 XC(G=0): -5.1309 alpha+bet : -5.3850
Fermi energy: -0.1886899954
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5964 1.00000
2 -21.2664 1.00000
3 -20.8879 1.00000
4 -19.9718 1.00000
5 -11.8322 1.00000
6 -9.8069 1.00000
7 -9.7422 1.00000
8 -8.7052 1.00000
9 -8.4253 1.00000
10 -7.9542 1.00000
11 -7.9504 1.00000
12 -7.9492 1.00000
13 -7.9481 1.00000
14 -7.9460 1.00000
15 -7.9416 1.00000
16 -7.3280 1.00000
17 -7.2678 1.00000
18 -7.1606 1.00000
19 -7.0212 1.00000
20 -7.0192 1.00000
21 -7.0162 1.00000
22 -6.8799 1.00000
23 -6.8765 1.00000
24 -6.8761 1.00000
25 -6.8723 1.00000
26 -6.8673 1.00000
27 -6.8588 1.00000
28 -6.8558 1.00000
29 -6.8550 1.00000
30 -6.8528 1.00000
31 -6.6832 1.00000
32 -6.5267 1.00000
33 -6.4158 1.00000
34 -6.4136 1.00000
35 -6.4134 1.00000
36 -6.1396 1.00000
37 -6.1164 1.00000
38 -6.1139 1.00000
39 -6.1105 1.00000
40 -6.1087 1.00000
41 -6.1066 1.00000
42 -6.1060 1.00000
43 -6.1031 1.00000
44 -6.1022 1.00000
45 -6.1008 1.00000
46 -6.0991 1.00000
47 -6.0961 1.00000
48 -6.0953 1.00000
49 -6.0923 1.00000
50 -6.0909 1.00000
51 -6.0115 1.00000
52 -6.0053 1.00000
53 -6.0040 1.00000
54 -5.9506 1.00000
55 -5.9476 1.00000
56 -5.9447 1.00000
57 -5.9426 1.00000
58 -5.9411 1.00000
59 -5.9384 1.00000
60 -5.7960 1.00000
61 -5.7541 1.00000
62 -5.7501 1.00000
63 -5.7469 1.00000
64 -5.7445 1.00000
65 -5.7396 1.00000
66 -5.6301 1.00000
67 -5.6267 1.00000
68 -5.6232 1.00000
69 -5.6216 1.00000
70 -5.6189 1.00000
71 -5.6173 1.00000
72 -5.3797 1.00000
73 -5.2776 1.00000
74 -5.2762 1.00000
75 -5.2735 1.00000
76 -5.2720 1.00000
77 -5.2705 1.00000
78 -5.2540 1.00000
79 -5.1843 1.00000
80 -5.1784 1.00000
81 -5.1602 1.00000
82 -5.1326 1.00000
83 -5.1242 1.00000
84 -5.1125 1.00000
85 -5.1097 1.00000
86 -5.1083 1.00000
87 -5.0973 1.00000
88 -5.0745 1.00000
89 -5.0719 1.00000
90 -5.0693 1.00000
91 -5.0681 1.00000
92 -5.0671 1.00000
93 -5.0530 1.00000
94 -4.9064 1.00000
95 -4.6751 1.00000
96 -4.6724 1.00000
97 -4.6625 1.00000
98 -4.6568 1.00000
99 -4.6554 1.00000
100 -4.6506 1.00000
101 -4.6136 1.00000
102 -4.6090 1.00000
103 -4.6069 1.00000
104 -4.6030 1.00000
105 -4.6007 1.00000
106 -4.5992 1.00000
107 -4.5973 1.00000
108 -4.5968 1.00000
109 -4.5953 1.00000
110 -4.5947 1.00000
111 -4.5884 1.00000
112 -4.5717 1.00000
113 -4.4781 1.00000
114 -4.4708 1.00000
115 -4.4676 1.00000
116 -4.4660 1.00000
117 -4.4634 1.00000
118 -4.4623 1.00000
119 -4.2216 1.00000
120 -4.2033 1.00000
121 -4.1817 1.00000
122 -4.1809 1.00000
123 -4.1763 1.00000
124 -4.1680 1.00000
125 -4.1651 1.00000
126 -4.1615 1.00000
127 -4.1581 1.00000
128 -4.0945 1.00000
129 -4.0921 1.00000
130 -4.0872 1.00000
131 -4.0516 1.00000
132 -4.0393 1.00000
133 -4.0275 1.00000
134 -4.0238 1.00000
135 -4.0183 1.00000
136 -4.0099 1.00000
137 -4.0091 1.00000
138 -3.9870 1.00000
139 -3.8780 1.00000
140 -3.8730 1.00000
141 -3.8723 1.00000
142 -3.8683 1.00000
143 -3.8643 1.00000
144 -3.8600 1.00000
145 -3.8544 1.00000
146 -3.8540 1.00000
147 -3.8395 1.00000
148 -3.7434 1.00000
149 -3.7413 1.00000
150 -3.6509 1.00000
151 -3.6443 1.00000
152 -3.6403 1.00000
153 -3.6371 1.00000
154 -3.6335 1.00000
155 -3.6286 1.00000
156 -3.5527 1.00000
157 -3.5509 1.00000
158 -3.5407 1.00000
159 -3.5271 1.00000
160 -3.3915 1.00000
161 -3.3872 1.00000
162 -3.3833 1.00000
163 -3.3820 1.00000
164 -3.3770 1.00000
165 -3.3768 1.00000
166 -3.3038 1.00000
167 -3.2814 1.00000
168 -3.2811 1.00000
169 -3.2730 1.00000
170 -3.2706 1.00000
171 -3.2662 1.00000
172 -3.2610 1.00000
173 -3.2522 1.00000
174 -3.2339 1.00000
175 -3.2141 1.00000
176 -3.2085 1.00000
177 -3.2040 1.00000
178 -3.1958 1.00000
179 -3.1952 1.00000
180 -3.1908 1.00000
181 -3.1878 1.00000
182 -3.1857 1.00000
183 -3.1842 1.00000
184 -3.1831 1.00000
185 -3.1795 1.00000
186 -3.1768 1.00000
187 -3.1766 1.00000
188 -3.1727 1.00000
189 -3.1686 1.00000
190 -3.1674 1.00000
191 -3.1623 1.00000
192 -3.1607 1.00000
193 -3.1575 1.00000
194 -3.1410 1.00000
195 -3.0644 1.00000
196 -3.0552 1.00000
197 -3.0484 1.00000
198 -3.0423 1.00000
199 -3.0402 1.00000
200 -3.0300 1.00000
201 -3.0121 1.00000
202 -2.9914 1.00000
203 -2.9885 1.00000
204 -2.9781 1.00000
205 -2.9732 1.00000
206 -2.9685 1.00000
207 -2.9239 1.00000
208 -2.9031 1.00000
209 -2.8894 1.00000
210 -2.8890 1.00000
211 -2.8821 1.00000
212 -2.8672 1.00000
213 -2.8609 1.00000
214 -2.8578 1.00000
215 -2.8470 1.00000
216 -2.7025 1.00000
217 -2.6228 1.00000
218 -2.5772 1.00000
219 -2.4864 1.00000
220 -2.4840 1.00000
221 -2.4775 1.00000
222 -2.4754 1.00000
223 -2.4719 1.00000
224 -2.4703 1.00000
225 -2.4208 1.00000
226 -2.4178 1.00000
227 -2.4124 1.00000
228 -2.4122 1.00000
229 -2.4098 1.00000
230 -2.3982 1.00000
231 -2.3601 1.00000
232 -2.3532 1.00000
233 -2.3492 1.00000
234 -2.2980 1.00000
235 -2.2820 1.00000
236 -2.2654 1.00000
237 -2.2130 1.00000
238 -2.2084 1.00000
239 -2.2072 1.00000
240 -2.2025 1.00000
241 -2.2023 1.00000
242 -2.1968 1.00000
243 -2.1268 1.00000
244 -2.1180 1.00000
245 -2.1168 1.00000
246 -2.1090 1.00000
247 -2.0945 1.00000
248 -2.0167 1.00000
249 -1.8376 1.00000
250 -1.8269 1.00000
251 -1.8216 1.00000
252 -1.8171 1.00000
253 -1.8157 1.00000
254 -1.8114 1.00000
255 -1.7778 1.00000
256 -1.7589 1.00000
257 -1.7423 1.00000
258 -1.7393 1.00000
259 -1.7343 1.00000
260 -1.7313 1.00000
261 -1.7302 1.00000
262 -1.7263 1.00000
263 -1.7045 1.00000
264 -1.7034 1.00000
265 -1.6992 1.00000
266 -1.6960 1.00000
267 -1.6950 1.00000
268 -1.6895 1.00000
269 -1.5327 1.00000
270 -1.5274 1.00000
271 -1.5226 1.00000
272 -1.5183 1.00000
273 -1.5145 1.00000
274 -1.5130 1.00000
275 -1.4737 1.00000
276 -1.4580 1.00000
277 -1.4568 1.00000
278 -1.4501 1.00000
279 -1.4455 1.00000
280 -1.4173 1.00000
281 -1.4114 1.00000
282 -1.4024 1.00000
283 -1.4011 1.00000
284 -1.3967 1.00000
285 -1.3839 1.00000
286 -1.3758 1.00000
287 -1.3673 1.00000
288 -1.2762 1.00000
289 -1.2520 1.00000
290 -1.2487 1.00000
291 -1.2443 1.00000
292 -1.2404 1.00000
293 -1.2330 1.00000
294 -1.2296 1.00000
295 -1.1343 1.00000
296 -1.1315 1.00000
297 -1.1278 1.00000
298 -0.9539 1.00000
299 -0.9456 1.00000
300 -0.9260 1.00000
301 -0.7299 1.00000
302 -0.7251 1.00000
303 -0.7219 1.00000
304 -0.7214 1.00000
305 -0.7179 1.00000
306 -0.7170 1.00000
307 -0.6578 1.00000
308 -0.6535 1.00000
309 -0.5813 1.00000
310 -0.5305 1.00000
311 -0.5258 1.00000
312 -0.5220 1.00000
313 -0.5195 1.00000
314 -0.5061 1.00000
315 -0.4723 1.00000
316 -0.4087 1.00000
317 -0.3974 1.00000
318 -0.3779 1.00000
319 -0.3213 1.00057
320 -0.3193 1.00069
321 -0.3179 1.00079
322 -0.2151 0.88515
323 -0.2017 0.71254
324 -0.1579 0.07268
325 -0.1570 0.06507
326 -0.1532 0.03701
327 -0.1514 0.02500
328 -0.1476 0.00448
329 -0.1448 -0.00749
330 -0.1425 -0.01516
331 -0.1417 -0.01768
332 -0.1405 -0.02102
333 -0.1333 -0.03299
334 -0.1319 -0.03411
335 -0.1252 -0.03516
336 -0.0892 -0.00825
337 -0.0881 -0.00772
338 -0.0850 -0.00624
339 0.0540 -0.00000
340 0.0739 -0.00000
341 0.0788 -0.00000
342 0.0891 -0.00000
343 0.0903 -0.00000
344 0.0929 -0.00000
345 0.0941 -0.00000
346 0.0992 -0.00000
347 0.1092 -0.00000
348 0.1115 -0.00000
349 0.1152 -0.00000
350 0.1176 -0.00000
351 0.1201 -0.00000
352 0.1219 -0.00000
353 0.1936 -0.00000
354 0.3974 -0.00000
355 0.3991 -0.00000
356 0.4005 -0.00000
357 0.4244 -0.00000
358 0.4246 -0.00000
359 0.4264 -0.00000
360 0.4805 -0.00000
361 0.7550 -0.00000
362 0.7657 -0.00000
363 0.7886 -0.00000
364 1.6130 0.00000
365 1.8782 0.00000
366 1.8801 0.00000
367 1.8803 0.00000
368 1.8813 0.00000
369 1.8827 0.00000
370 1.8860 0.00000
371 2.1603 0.00000
372 2.1791 0.00000
373 2.1909 0.00000
374 2.1969 0.00000
375 2.2022 0.00000
376 2.2115 0.00000
377 2.2361 0.00000
378 2.2511 0.00000
379 2.3355 0.00000
380 2.4071 0.00000
381 2.4164 0.00000
382 2.4201 0.00000
383 2.4211 0.00000
384 2.4468 0.00000
385 2.4721 0.00000
386 2.5453 0.00000
387 2.5540 0.00000
388 2.5603 0.00000
389 2.8893 0.00000
390 2.8943 0.00000
391 2.9058 0.00000
392 3.4953 0.00000
393 3.5230 0.00000
394 3.5272 0.00000
395 3.5446 0.00000
396 3.5655 0.00000
397 3.5963 0.00000
398 4.3578 0.00000
399 4.4534 0.00000
400 4.4787 0.00000
401 4.5022 0.00000
402 4.5417 0.00000
403 4.5870 0.00000
404 4.7221 0.00000
405 4.8861 0.00000
406 5.1111 0.00000
407 5.2509 0.00000
408 5.3559 0.00000
409 5.3796 0.00000
410 5.4057 0.00000
411 5.4165 0.00000
412 5.4365 0.00000
413 5.4510 0.00000
414 5.5195 0.00000
415 5.7809 0.00000
416 5.8409 0.00000
417 5.8495 0.00000
418 5.8930 0.00000
419 5.9548 0.00000
420 5.9647 0.00000
421 5.9800 0.00000
422 6.1310 0.00000
423 6.3025 0.00000
424 6.3410 0.00000
425 6.4012 0.00000
426 6.4081 0.00000
427 6.4294 0.00000
428 6.4788 0.00000
429 6.5083 0.00000
430 6.5613 0.00000
431 6.6901 0.00000
432 6.7296 0.00000
433 6.8119 0.00000
434 6.8301 0.00000
435 6.8541 0.00000
436 6.8949 0.00000
437 6.9862 0.00000
438 7.1473 0.00000
439 7.1756 0.00000
440 7.2019 0.00000
441 7.2265 0.00000
442 7.2944 0.00000
443 7.3143 0.00000
444 7.3274 0.00000
445 7.3761 0.00000
446 7.3972 0.00000
447 7.4475 0.00000
448 7.4996 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5963 1.00000
2 -21.2664 1.00000
3 -20.8878 1.00000
4 -19.9717 1.00000
5 -11.8321 1.00000
6 -9.7638 1.00000
7 -9.5417 1.00000
8 -8.8657 1.00000
9 -8.7043 1.00000
10 -8.2550 1.00000
11 -8.2532 1.00000
12 -8.1857 1.00000
13 -7.5497 1.00000
14 -7.3658 1.00000
15 -7.3633 1.00000
16 -7.2364 1.00000
17 -7.1851 1.00000
18 -7.0635 1.00000
19 -7.0357 1.00000
20 -7.0291 1.00000
21 -7.0225 1.00000
22 -7.0156 1.00000
23 -6.8501 1.00000
24 -6.8468 1.00000
25 -6.7929 1.00000
26 -6.6959 1.00000
27 -6.6914 1.00000
28 -6.6869 1.00000
29 -6.6529 1.00000
30 -6.6252 1.00000
31 -6.6235 1.00000
32 -6.5554 1.00000
33 -6.5212 1.00000
34 -6.5077 1.00000
35 -6.4721 1.00000
36 -6.4090 1.00000
37 -6.4071 1.00000
38 -6.3916 1.00000
39 -6.3012 1.00000
40 -6.2913 1.00000
41 -6.2890 1.00000
42 -6.2647 1.00000
43 -6.2608 1.00000
44 -6.1555 1.00000
45 -6.1493 1.00000
46 -6.1401 1.00000
47 -6.1017 1.00000
48 -6.0499 1.00000
49 -6.0420 1.00000
50 -5.9790 1.00000
51 -5.9773 1.00000
52 -5.9531 1.00000
53 -5.9484 1.00000
54 -5.9284 1.00000
55 -5.9237 1.00000
56 -5.9175 1.00000
57 -5.9013 1.00000
58 -5.8891 1.00000
59 -5.8867 1.00000
60 -5.8801 1.00000
61 -5.8744 1.00000
62 -5.8717 1.00000
63 -5.8674 1.00000
64 -5.7910 1.00000
65 -5.7890 1.00000
66 -5.7199 1.00000
67 -5.7164 1.00000
68 -5.6649 1.00000
69 -5.6312 1.00000
70 -5.6205 1.00000
71 -5.5483 1.00000
72 -5.5406 1.00000
73 -5.5305 1.00000
74 -5.5260 1.00000
75 -5.4624 1.00000
76 -5.4598 1.00000
77 -5.3760 1.00000
78 -5.3373 1.00000
79 -5.3115 1.00000
80 -5.2272 1.00000
81 -5.2182 1.00000
82 -5.1626 1.00000
83 -5.1595 1.00000
84 -5.1151 1.00000
85 -5.1006 1.00000
86 -5.0841 1.00000
87 -5.0164 1.00000
88 -5.0060 1.00000
89 -4.9904 1.00000
90 -4.9827 1.00000
91 -4.9475 1.00000
92 -4.9440 1.00000
93 -4.9237 1.00000
94 -4.9084 1.00000
95 -4.8851 1.00000
96 -4.8718 1.00000
97 -4.8172 1.00000
98 -4.8122 1.00000
99 -4.7561 1.00000
100 -4.7524 1.00000
101 -4.7123 1.00000
102 -4.7084 1.00000
103 -4.6872 1.00000
104 -4.6818 1.00000
105 -4.6726 1.00000
106 -4.6377 1.00000
107 -4.6345 1.00000
108 -4.5615 1.00000
109 -4.5575 1.00000
110 -4.5338 1.00000
111 -4.5131 1.00000
112 -4.4918 1.00000
113 -4.4872 1.00000
114 -4.4420 1.00000
115 -4.4385 1.00000
116 -4.4055 1.00000
117 -4.3144 1.00000
118 -4.3030 1.00000
119 -4.2925 1.00000
120 -4.2619 1.00000
121 -4.2565 1.00000
122 -4.1978 1.00000
123 -4.1861 1.00000
124 -4.1255 1.00000
125 -4.1054 1.00000
126 -4.0991 1.00000
127 -4.0963 1.00000
128 -4.0713 1.00000
129 -4.0612 1.00000
130 -4.0365 1.00000
131 -4.0013 1.00000
132 -3.9918 1.00000
133 -3.9888 1.00000
134 -3.9777 1.00000
135 -3.9574 1.00000
136 -3.9442 1.00000
137 -3.9207 1.00000
138 -3.9118 1.00000
139 -3.8919 1.00000
140 -3.8862 1.00000
141 -3.8700 1.00000
142 -3.8639 1.00000
143 -3.8323 1.00000
144 -3.8032 1.00000
145 -3.7805 1.00000
146 -3.7109 1.00000
147 -3.7037 1.00000
148 -3.6909 1.00000
149 -3.6880 1.00000
150 -3.6799 1.00000
151 -3.6724 1.00000
152 -3.6485 1.00000
153 -3.6262 1.00000
154 -3.6026 1.00000
155 -3.5905 1.00000
156 -3.5717 1.00000
157 -3.5626 1.00000
158 -3.5505 1.00000
159 -3.5286 1.00000
160 -3.5159 1.00000
161 -3.4872 1.00000
162 -3.4800 1.00000
163 -3.4773 1.00000
164 -3.4698 1.00000
165 -3.4656 1.00000
166 -3.4441 1.00000
167 -3.4256 1.00000
168 -3.4172 1.00000
169 -3.4060 1.00000
170 -3.3640 1.00000
171 -3.3569 1.00000
172 -3.3483 1.00000
173 -3.3336 1.00000
174 -3.3226 1.00000
175 -3.3147 1.00000
176 -3.3054 1.00000
177 -3.2931 1.00000
178 -3.2802 1.00000
179 -3.2757 1.00000
180 -3.2623 1.00000
181 -3.2515 1.00000
182 -3.2211 1.00000
183 -3.1963 1.00000
184 -3.1910 1.00000
185 -3.1743 1.00000
186 -3.1628 1.00000
187 -3.1587 1.00000
188 -3.1495 1.00000
189 -3.1367 1.00000
190 -3.1238 1.00000
191 -3.1174 1.00000
192 -3.1137 1.00000
193 -3.1104 1.00000
194 -3.0904 1.00000
195 -3.0859 1.00000
196 -3.0799 1.00000
197 -3.0735 1.00000
198 -3.0131 1.00000
199 -3.0123 1.00000
200 -2.9402 1.00000
201 -2.9194 1.00000
202 -2.8925 1.00000
203 -2.8562 1.00000
204 -2.8369 1.00000
205 -2.8223 1.00000
206 -2.8111 1.00000
207 -2.7999 1.00000
208 -2.7781 1.00000
209 -2.7366 1.00000
210 -2.7043 1.00000
211 -2.6959 1.00000
212 -2.6907 1.00000
213 -2.6812 1.00000
214 -2.6555 1.00000
215 -2.6151 1.00000
216 -2.5390 1.00000
217 -2.5273 1.00000
218 -2.5216 1.00000
219 -2.5154 1.00000
220 -2.4918 1.00000
221 -2.4759 1.00000
222 -2.3666 1.00000
223 -2.3591 1.00000
224 -2.3568 1.00000
225 -2.3548 1.00000
226 -2.3506 1.00000
227 -2.3467 1.00000
228 -2.3422 1.00000
229 -2.3287 1.00000
230 -2.3200 1.00000
231 -2.3154 1.00000
232 -2.3108 1.00000
233 -2.2818 1.00000
234 -2.2616 1.00000
235 -2.2481 1.00000
236 -2.2411 1.00000
237 -2.2280 1.00000
238 -2.1552 1.00000
239 -2.1537 1.00000
240 -2.1363 1.00000
241 -2.1313 1.00000
242 -2.0928 1.00000
243 -2.0855 1.00000
244 -2.0662 1.00000
245 -2.0151 1.00000
246 -1.9718 1.00000
247 -1.9466 1.00000
248 -1.9257 1.00000
249 -1.9102 1.00000
250 -1.8982 1.00000
251 -1.8811 1.00000
252 -1.8727 1.00000
253 -1.7899 1.00000
254 -1.7823 1.00000
255 -1.7658 1.00000
256 -1.7385 1.00000
257 -1.6919 1.00000
258 -1.6896 1.00000
259 -1.6038 1.00000
260 -1.5854 1.00000
261 -1.5807 1.00000
262 -1.5581 1.00000
263 -1.5555 1.00000
264 -1.5405 1.00000
265 -1.5375 1.00000
266 -1.4946 1.00000
267 -1.4864 1.00000
268 -1.4141 1.00000
269 -1.3961 1.00000
270 -1.3770 1.00000
271 -1.3737 1.00000
272 -1.3692 1.00000
273 -1.3570 1.00000
274 -1.3248 1.00000
275 -1.3126 1.00000
276 -1.2976 1.00000
277 -1.2923 1.00000
278 -1.2879 1.00000
279 -1.2832 1.00000
280 -1.2734 1.00000
281 -1.2520 1.00000
282 -1.2432 1.00000
283 -1.2344 1.00000
284 -1.2039 1.00000
285 -1.1918 1.00000
286 -1.1680 1.00000
287 -1.1587 1.00000
288 -1.1348 1.00000
289 -1.1237 1.00000
290 -1.0860 1.00000
291 -1.0813 1.00000
292 -1.0399 1.00000
293 -1.0222 1.00000
294 -1.0212 1.00000
295 -1.0184 1.00000
296 -1.0085 1.00000
297 -0.9833 1.00000
298 -0.8607 1.00000
299 -0.8562 1.00000
300 -0.8201 1.00000
301 -0.8061 1.00000
302 -0.7985 1.00000
303 -0.7924 1.00000
304 -0.7685 1.00000
305 -0.7458 1.00000
306 -0.7364 1.00000
307 -0.6897 1.00000
308 -0.6799 1.00000
309 -0.6627 1.00000
310 -0.6313 1.00000
311 -0.6172 1.00000
312 -0.6141 1.00000
313 -0.6049 1.00000
314 -0.5645 1.00000
315 -0.5529 1.00000
316 -0.5493 1.00000
317 -0.5053 1.00000
318 -0.5002 1.00000
319 -0.4930 1.00000
320 -0.4856 1.00000
321 -0.4375 1.00000
322 -0.4320 1.00000
323 -0.3996 1.00000
324 -0.3968 1.00000
325 -0.3775 1.00000
326 -0.3728 1.00000
327 -0.3698 1.00000
328 -0.3552 1.00001
329 -0.3534 1.00002
330 -0.3226 1.00050
331 -0.3158 1.00095
332 -0.3075 1.00197
333 -0.3059 1.00226
334 -0.3021 1.00305
335 -0.2889 1.00790
336 -0.2802 1.01330
337 -0.1983 0.65990
338 -0.1805 0.36414
339 -0.1759 0.29148
340 -0.1724 0.24004
341 -0.1235 -0.03460
342 -0.1185 -0.03163
343 -0.1127 -0.02678
344 -0.1046 -0.01937
345 -0.1028 -0.01780
346 -0.0994 -0.01495
347 -0.0736 -0.00268
348 -0.0708 -0.00214
349 0.0503 -0.00000
350 0.0827 -0.00000
351 0.0895 -0.00000
352 0.1151 -0.00000
353 0.1179 -0.00000
354 0.1457 -0.00000
355 0.1499 -0.00000
356 0.1611 -0.00000
357 0.3549 -0.00000
358 0.4674 -0.00000
359 0.4884 -0.00000
360 0.4899 -0.00000
361 0.5888 -0.00000
362 0.6220 -0.00000
363 0.6703 -0.00000
364 0.6766 -0.00000
365 0.7242 -0.00000
366 1.2932 0.00000
367 1.4148 0.00000
368 1.4325 0.00000
369 1.4808 0.00000
370 1.5833 0.00000
371 1.6584 0.00000
372 1.7112 0.00000
373 1.7826 0.00000
374 1.7984 0.00000
375 1.8192 0.00000
376 1.9241 0.00000
377 1.9705 0.00000
378 2.1298 0.00000
379 2.1369 0.00000
380 2.3114 0.00000
381 2.3213 0.00000
382 2.7736 0.00000
383 2.7961 0.00000
384 2.8140 0.00000
385 2.8497 0.00000
386 3.0321 0.00000
387 3.1026 0.00000
388 3.3422 0.00000
389 3.3451 0.00000
390 3.3724 0.00000
391 3.3992 0.00000
392 3.7942 0.00000
393 3.8390 0.00000
394 3.9924 0.00000
395 4.0187 0.00000
396 4.0647 0.00000
397 4.1187 0.00000
398 4.1403 0.00000
399 4.2671 0.00000
400 4.2887 0.00000
401 4.5597 0.00000
402 5.0006 0.00000
403 5.0662 0.00000
404 5.0775 0.00000
405 5.1094 0.00000
406 5.2636 0.00000
407 5.2941 0.00000
408 5.3645 0.00000
409 5.4365 0.00000
410 5.4537 0.00000
411 5.4822 0.00000
412 5.5216 0.00000
413 5.5749 0.00000
414 5.7603 0.00000
415 5.7813 0.00000
416 5.8073 0.00000
417 5.8894 0.00000
418 5.9210 0.00000
419 5.9580 0.00000
420 5.9680 0.00000
421 6.0018 0.00000
422 6.0098 0.00000
423 6.0180 0.00000
424 6.0290 0.00000
425 6.0859 0.00000
426 6.1101 0.00000
427 6.1859 0.00000
428 6.2738 0.00000
429 6.3739 0.00000
430 6.4536 0.00000
431 6.4960 0.00000
432 6.6268 0.00000
433 6.6708 0.00000
434 6.6816 0.00000
435 6.7369 0.00000
436 6.7873 0.00000
437 6.8047 0.00000
438 6.8459 0.00000
439 6.8664 0.00000
440 6.8899 0.00000
441 6.9174 0.00000
442 6.9615 0.00000
443 6.9701 0.00000
444 7.0476 0.00000
445 7.0909 0.00000
446 7.1677 0.00000
447 7.2085 0.00000
448 7.3858 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5963 1.00000
2 -21.2664 1.00000
3 -20.8878 1.00000
4 -19.9718 1.00000
5 -11.8321 1.00000
6 -9.7638 1.00000
7 -9.5416 1.00000
8 -8.8647 1.00000
9 -8.7054 1.00000
10 -8.2549 1.00000
11 -8.2531 1.00000
12 -8.1859 1.00000
13 -7.5497 1.00000
14 -7.3657 1.00000
15 -7.3639 1.00000
16 -7.2360 1.00000
17 -7.1859 1.00000
18 -7.0630 1.00000
19 -7.0355 1.00000
20 -7.0274 1.00000
21 -7.0219 1.00000
22 -7.0157 1.00000
23 -6.8501 1.00000
24 -6.8477 1.00000
25 -6.7928 1.00000
26 -6.6957 1.00000
27 -6.6911 1.00000
28 -6.6879 1.00000
29 -6.6544 1.00000
30 -6.6250 1.00000
31 -6.6240 1.00000
32 -6.5459 1.00000
33 -6.5231 1.00000
34 -6.5112 1.00000
35 -6.4739 1.00000
36 -6.4085 1.00000
37 -6.4074 1.00000
38 -6.3914 1.00000
39 -6.3032 1.00000
40 -6.2894 1.00000
41 -6.2888 1.00000
42 -6.2632 1.00000
43 -6.2611 1.00000
44 -6.1548 1.00000
45 -6.1499 1.00000
46 -6.1352 1.00000
47 -6.0946 1.00000
48 -6.0550 1.00000
49 -6.0418 1.00000
50 -5.9830 1.00000
51 -5.9794 1.00000
52 -5.9586 1.00000
53 -5.9499 1.00000
54 -5.9329 1.00000
55 -5.9240 1.00000
56 -5.9101 1.00000
57 -5.8990 1.00000
58 -5.8902 1.00000
59 -5.8878 1.00000
60 -5.8831 1.00000
61 -5.8733 1.00000
62 -5.8705 1.00000
63 -5.8680 1.00000
64 -5.7974 1.00000
65 -5.7887 1.00000
66 -5.7205 1.00000
67 -5.7177 1.00000
68 -5.6569 1.00000
69 -5.6363 1.00000
70 -5.6196 1.00000
71 -5.5518 1.00000
72 -5.5414 1.00000
73 -5.5304 1.00000
74 -5.5276 1.00000
75 -5.4630 1.00000
76 -5.4596 1.00000
77 -5.3883 1.00000
78 -5.3384 1.00000
79 -5.3040 1.00000
80 -5.2220 1.00000
81 -5.2055 1.00000
82 -5.1624 1.00000
83 -5.1580 1.00000
84 -5.1149 1.00000
85 -5.1085 1.00000
86 -5.0839 1.00000
87 -5.0156 1.00000
88 -5.0074 1.00000
89 -4.9874 1.00000
90 -4.9787 1.00000
91 -4.9468 1.00000
92 -4.9407 1.00000
93 -4.9263 1.00000
94 -4.9095 1.00000
95 -4.8947 1.00000
96 -4.8646 1.00000
97 -4.8156 1.00000
98 -4.8123 1.00000
99 -4.7571 1.00000
100 -4.7526 1.00000
101 -4.7113 1.00000
102 -4.7078 1.00000
103 -4.6887 1.00000
104 -4.6772 1.00000
105 -4.6753 1.00000
106 -4.6360 1.00000
107 -4.6316 1.00000
108 -4.5618 1.00000
109 -4.5561 1.00000
110 -4.5257 1.00000
111 -4.5215 1.00000
112 -4.4943 1.00000
113 -4.4848 1.00000
114 -4.4416 1.00000
115 -4.4387 1.00000
116 -4.4068 1.00000
117 -4.3068 1.00000
118 -4.3007 1.00000
119 -4.2984 1.00000
120 -4.2646 1.00000
121 -4.2586 1.00000
122 -4.2032 1.00000
123 -4.1858 1.00000
124 -4.1302 1.00000
125 -4.1076 1.00000
126 -4.1003 1.00000
127 -4.0978 1.00000
128 -4.0671 1.00000
129 -4.0615 1.00000
130 -4.0269 1.00000
131 -4.0062 1.00000
132 -3.9921 1.00000
133 -3.9892 1.00000
134 -3.9837 1.00000
135 -3.9674 1.00000
136 -3.9459 1.00000
137 -3.9196 1.00000
138 -3.9113 1.00000
139 -3.8917 1.00000
140 -3.8751 1.00000
141 -3.8679 1.00000
142 -3.8571 1.00000
143 -3.8237 1.00000
144 -3.8034 1.00000
145 -3.7807 1.00000
146 -3.7057 1.00000
147 -3.7027 1.00000
148 -3.6940 1.00000
149 -3.6888 1.00000
150 -3.6822 1.00000
151 -3.6731 1.00000
152 -3.6490 1.00000
153 -3.6334 1.00000
154 -3.6024 1.00000
155 -3.5935 1.00000
156 -3.5715 1.00000
157 -3.5591 1.00000
158 -3.5489 1.00000
159 -3.5327 1.00000
160 -3.5139 1.00000
161 -3.4841 1.00000
162 -3.4785 1.00000
163 -3.4739 1.00000
164 -3.4691 1.00000
165 -3.4599 1.00000
166 -3.4386 1.00000
167 -3.4277 1.00000
168 -3.4162 1.00000
169 -3.4030 1.00000
170 -3.3607 1.00000
171 -3.3554 1.00000
172 -3.3490 1.00000
173 -3.3268 1.00000
174 -3.3187 1.00000
175 -3.3154 1.00000
176 -3.3045 1.00000
177 -3.2927 1.00000
178 -3.2799 1.00000
179 -3.2748 1.00000
180 -3.2608 1.00000
181 -3.2439 1.00000
182 -3.2249 1.00000
183 -3.1983 1.00000
184 -3.1903 1.00000
185 -3.1754 1.00000
186 -3.1677 1.00000
187 -3.1592 1.00000
188 -3.1434 1.00000
189 -3.1382 1.00000
190 -3.1279 1.00000
191 -3.1213 1.00000
192 -3.1181 1.00000
193 -3.1153 1.00000
194 -3.0973 1.00000
195 -3.0871 1.00000
196 -3.0784 1.00000
197 -3.0752 1.00000
198 -3.0312 1.00000
199 -3.0133 1.00000
200 -2.9331 1.00000
201 -2.9150 1.00000
202 -2.9001 1.00000
203 -2.8527 1.00000
204 -2.8384 1.00000
205 -2.8239 1.00000
206 -2.8089 1.00000
207 -2.7985 1.00000
208 -2.7807 1.00000
209 -2.7345 1.00000
210 -2.7198 1.00000
211 -2.6979 1.00000
212 -2.6904 1.00000
213 -2.6692 1.00000
214 -2.6494 1.00000
215 -2.6236 1.00000
216 -2.5366 1.00000
217 -2.5280 1.00000
218 -2.5211 1.00000
219 -2.5181 1.00000
220 -2.5093 1.00000
221 -2.4707 1.00000
222 -2.3646 1.00000
223 -2.3620 1.00000
224 -2.3574 1.00000
225 -2.3550 1.00000
226 -2.3503 1.00000
227 -2.3465 1.00000
228 -2.3417 1.00000
229 -2.3306 1.00000
230 -2.3186 1.00000
231 -2.3175 1.00000
232 -2.2964 1.00000
233 -2.2785 1.00000
234 -2.2607 1.00000
235 -2.2538 1.00000
236 -2.2419 1.00000
237 -2.2300 1.00000
238 -2.1500 1.00000
239 -2.1459 1.00000
240 -2.1433 1.00000
241 -2.1367 1.00000
242 -2.0953 1.00000
243 -2.0838 1.00000
244 -2.0598 1.00000
245 -1.9966 1.00000
246 -1.9709 1.00000
247 -1.9475 1.00000
248 -1.9324 1.00000
249 -1.9141 1.00000
250 -1.8991 1.00000
251 -1.8802 1.00000
252 -1.8731 1.00000
253 -1.7930 1.00000
254 -1.7831 1.00000
255 -1.7662 1.00000
256 -1.7531 1.00000
257 -1.6919 1.00000
258 -1.6879 1.00000
259 -1.6072 1.00000
260 -1.5852 1.00000
261 -1.5824 1.00000
262 -1.5586 1.00000
263 -1.5509 1.00000
264 -1.5399 1.00000
265 -1.5387 1.00000
266 -1.4948 1.00000
267 -1.4818 1.00000
268 -1.4113 1.00000
269 -1.3966 1.00000
270 -1.3756 1.00000
271 -1.3724 1.00000
272 -1.3644 1.00000
273 -1.3539 1.00000
274 -1.3265 1.00000
275 -1.3155 1.00000
276 -1.2967 1.00000
277 -1.2910 1.00000
278 -1.2889 1.00000
279 -1.2841 1.00000
280 -1.2722 1.00000
281 -1.2520 1.00000
282 -1.2448 1.00000
283 -1.2286 1.00000
284 -1.2174 1.00000
285 -1.1884 1.00000
286 -1.1709 1.00000
287 -1.1590 1.00000
288 -1.1382 1.00000
289 -1.1287 1.00000
290 -1.0868 1.00000
291 -1.0809 1.00000
292 -1.0400 1.00000
293 -1.0222 1.00000
294 -1.0213 1.00000
295 -1.0128 1.00000
296 -1.0079 1.00000
297 -0.9856 1.00000
298 -0.8607 1.00000
299 -0.8543 1.00000
300 -0.8212 1.00000
301 -0.8065 1.00000
302 -0.7984 1.00000
303 -0.7922 1.00000
304 -0.7514 1.00000
305 -0.7447 1.00000
306 -0.7413 1.00000
307 -0.6896 1.00000
308 -0.6799 1.00000
309 -0.6652 1.00000
310 -0.6290 1.00000
311 -0.6190 1.00000
312 -0.6146 1.00000
313 -0.5990 1.00000
314 -0.5649 1.00000
315 -0.5529 1.00000
316 -0.5493 1.00000
317 -0.5085 1.00000
318 -0.4968 1.00000
319 -0.4958 1.00000
320 -0.4826 1.00000
321 -0.4387 1.00000
322 -0.4329 1.00000
323 -0.4030 1.00000
324 -0.3962 1.00000
325 -0.3751 1.00000
326 -0.3728 1.00000
327 -0.3670 1.00000
328 -0.3563 1.00001
329 -0.3527 1.00002
330 -0.3230 1.00048
331 -0.3151 1.00102
332 -0.3111 1.00146
333 -0.3053 1.00237
334 -0.3017 1.00315
335 -0.2923 1.00628
336 -0.2783 1.01471
337 -0.2017 0.71238
338 -0.1823 0.39339
339 -0.1772 0.31167
340 -0.1724 0.24049
341 -0.1248 -0.03507
342 -0.1191 -0.03207
343 -0.1133 -0.02733
344 -0.1077 -0.02218
345 -0.1055 -0.02019
346 -0.0985 -0.01429
347 -0.0729 -0.00253
348 -0.0710 -0.00216
349 0.0516 -0.00000
350 0.0808 -0.00000
351 0.0902 -0.00000
352 0.1191 -0.00000
353 0.1212 -0.00000
354 0.1474 -0.00000
355 0.1512 -0.00000
356 0.1616 -0.00000
357 0.3541 -0.00000
358 0.4676 -0.00000
359 0.4884 -0.00000
360 0.4907 -0.00000
361 0.5925 -0.00000
362 0.6195 -0.00000
363 0.6711 -0.00000
364 0.6810 -0.00000
365 0.7311 -0.00000
366 1.3008 0.00000
367 1.4173 0.00000
368 1.4300 0.00000
369 1.4984 0.00000
370 1.5849 0.00000
371 1.6338 0.00000
372 1.7100 0.00000
373 1.7742 0.00000
374 1.7966 0.00000
375 1.8046 0.00000
376 1.9251 0.00000
377 1.9934 0.00000
378 2.1227 0.00000
379 2.1374 0.00000
380 2.3091 0.00000
381 2.3175 0.00000
382 2.7792 0.00000
383 2.7951 0.00000
384 2.8142 0.00000
385 2.8505 0.00000
386 3.0259 0.00000
387 3.0945 0.00000
388 3.3432 0.00000
389 3.3447 0.00000
390 3.3710 0.00000
391 3.4037 0.00000
392 3.8031 0.00000
393 3.8308 0.00000
394 3.9926 0.00000
395 4.0045 0.00000
396 4.0721 0.00000
397 4.1197 0.00000
398 4.1430 0.00000
399 4.2721 0.00000
400 4.2887 0.00000
401 4.6240 0.00000
402 4.9032 0.00000
403 5.0599 0.00000
404 5.0782 0.00000
405 5.1030 0.00000
406 5.2513 0.00000
407 5.2902 0.00000
408 5.3767 0.00000
409 5.4395 0.00000
410 5.4570 0.00000
411 5.4941 0.00000
412 5.5280 0.00000
413 5.6036 0.00000
414 5.7568 0.00000
415 5.7790 0.00000
416 5.8045 0.00000
417 5.8881 0.00000
418 5.9413 0.00000
419 5.9674 0.00000
420 5.9955 0.00000
421 6.0039 0.00000
422 6.0115 0.00000
423 6.0161 0.00000
424 6.0341 0.00000
425 6.0875 0.00000
426 6.1199 0.00000
427 6.1823 0.00000
428 6.2423 0.00000
429 6.3653 0.00000
430 6.4337 0.00000
431 6.4781 0.00000
432 6.6242 0.00000
433 6.6729 0.00000
434 6.6978 0.00000
435 6.7603 0.00000
436 6.7864 0.00000
437 6.7938 0.00000
438 6.8320 0.00000
439 6.8704 0.00000
440 6.8955 0.00000
441 6.9413 0.00000
442 6.9649 0.00000
443 6.9760 0.00000
444 7.0462 0.00000
445 7.0854 0.00000
446 7.1180 0.00000
447 7.2321 0.00000
448 7.3119 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.5963 1.00000
2 -21.2664 1.00000
3 -20.8878 1.00000
4 -19.9718 1.00000
5 -11.8321 1.00000
6 -9.7641 1.00000
7 -9.5416 1.00000
8 -8.8660 1.00000
9 -8.7040 1.00000
10 -8.2545 1.00000
11 -8.2531 1.00000
12 -8.1857 1.00000
13 -7.5496 1.00000
14 -7.3643 1.00000
15 -7.3627 1.00000
16 -7.2397 1.00000
17 -7.1850 1.00000
18 -7.0637 1.00000
19 -7.0360 1.00000
20 -7.0317 1.00000
21 -7.0218 1.00000
22 -7.0169 1.00000
23 -6.8487 1.00000
24 -6.8461 1.00000
25 -6.7927 1.00000
26 -6.6953 1.00000
27 -6.6923 1.00000
28 -6.6884 1.00000
29 -6.6511 1.00000
30 -6.6240 1.00000
31 -6.6226 1.00000
32 -6.5488 1.00000
33 -6.5222 1.00000
34 -6.5182 1.00000
35 -6.4694 1.00000
36 -6.4100 1.00000
37 -6.4076 1.00000
38 -6.3873 1.00000
39 -6.3005 1.00000
40 -6.2924 1.00000
41 -6.2890 1.00000
42 -6.2642 1.00000
43 -6.2614 1.00000
44 -6.1553 1.00000
45 -6.1524 1.00000
46 -6.1350 1.00000
47 -6.0936 1.00000
48 -6.0577 1.00000
49 -6.0410 1.00000
50 -5.9765 1.00000
51 -5.9751 1.00000
52 -5.9590 1.00000
53 -5.9468 1.00000
54 -5.9329 1.00000
55 -5.9249 1.00000
56 -5.9056 1.00000
57 -5.8999 1.00000
58 -5.8896 1.00000
59 -5.8850 1.00000
60 -5.8848 1.00000
61 -5.8729 1.00000
62 -5.8722 1.00000
63 -5.8696 1.00000
64 -5.7965 1.00000
65 -5.7895 1.00000
66 -5.7208 1.00000
67 -5.7173 1.00000
68 -5.6563 1.00000
69 -5.6383 1.00000
70 -5.6204 1.00000
71 -5.5509 1.00000
72 -5.5402 1.00000
73 -5.5305 1.00000
74 -5.5280 1.00000
75 -5.4648 1.00000
76 -5.4623 1.00000
77 -5.3866 1.00000
78 -5.3354 1.00000
79 -5.3054 1.00000
80 -5.2265 1.00000
81 -5.2031 1.00000
82 -5.1634 1.00000
83 -5.1529 1.00000
84 -5.1103 1.00000
85 -5.1062 1.00000
86 -5.0922 1.00000
87 -5.0127 1.00000
88 -5.0029 1.00000
89 -4.9912 1.00000
90 -4.9774 1.00000
91 -4.9455 1.00000
92 -4.9433 1.00000
93 -4.9283 1.00000
94 -4.9076 1.00000
95 -4.9038 1.00000
96 -4.8626 1.00000
97 -4.8186 1.00000
98 -4.8118 1.00000
99 -4.7589 1.00000
100 -4.7494 1.00000
101 -4.7100 1.00000
102 -4.7067 1.00000
103 -4.6866 1.00000
104 -4.6778 1.00000
105 -4.6728 1.00000
106 -4.6400 1.00000
107 -4.6342 1.00000
108 -4.5609 1.00000
109 -4.5556 1.00000
110 -4.5292 1.00000
111 -4.5231 1.00000
112 -4.4944 1.00000
113 -4.4808 1.00000
114 -4.4421 1.00000
115 -4.4398 1.00000
116 -4.4056 1.00000
117 -4.3087 1.00000
118 -4.3039 1.00000
119 -4.3013 1.00000
120 -4.2643 1.00000
121 -4.2535 1.00000
122 -4.2037 1.00000
123 -4.1860 1.00000
124 -4.1325 1.00000
125 -4.1093 1.00000
126 -4.0964 1.00000
127 -4.0878 1.00000
128 -4.0696 1.00000
129 -4.0589 1.00000
130 -4.0125 1.00000
131 -3.9997 1.00000
132 -3.9910 1.00000
133 -3.9892 1.00000
134 -3.9758 1.00000
135 -3.9735 1.00000
136 -3.9287 1.00000
137 -3.9190 1.00000
138 -3.9129 1.00000
139 -3.8986 1.00000
140 -3.8837 1.00000
141 -3.8761 1.00000
142 -3.8674 1.00000
143 -3.8281 1.00000
144 -3.8061 1.00000
145 -3.7911 1.00000
146 -3.7062 1.00000
147 -3.6941 1.00000
148 -3.6920 1.00000
149 -3.6833 1.00000
150 -3.6781 1.00000
151 -3.6721 1.00000
152 -3.6481 1.00000
153 -3.6149 1.00000
154 -3.6020 1.00000
155 -3.5903 1.00000
156 -3.5708 1.00000
157 -3.5660 1.00000
158 -3.5413 1.00000
159 -3.5293 1.00000
160 -3.5224 1.00000
161 -3.4952 1.00000
162 -3.4880 1.00000
163 -3.4798 1.00000
164 -3.4747 1.00000
165 -3.4701 1.00000
166 -3.4438 1.00000
167 -3.4376 1.00000
168 -3.4213 1.00000
169 -3.4153 1.00000
170 -3.3653 1.00000
171 -3.3590 1.00000
172 -3.3427 1.00000
173 -3.3408 1.00000
174 -3.3310 1.00000
175 -3.3184 1.00000
176 -3.3101 1.00000
177 -3.3008 1.00000
178 -3.2845 1.00000
179 -3.2773 1.00000
180 -3.2702 1.00000
181 -3.2496 1.00000
182 -3.2134 1.00000
183 -3.2041 1.00000
184 -3.1953 1.00000
185 -3.1721 1.00000
186 -3.1647 1.00000
187 -3.1584 1.00000
188 -3.1398 1.00000
189 -3.1239 1.00000
190 -3.1200 1.00000
191 -3.1173 1.00000
192 -3.1051 1.00000
193 -3.0981 1.00000
194 -3.0925 1.00000
195 -3.0865 1.00000
196 -3.0807 1.00000
197 -3.0719 1.00000
198 -3.0168 1.00000
199 -3.0089 1.00000
200 -2.9269 1.00000
201 -2.9196 1.00000
202 -2.9083 1.00000
203 -2.8477 1.00000
204 -2.8258 1.00000
205 -2.8218 1.00000
206 -2.8120 1.00000
207 -2.8028 1.00000
208 -2.7727 1.00000
209 -2.7295 1.00000
210 -2.7073 1.00000
211 -2.7038 1.00000
212 -2.6918 1.00000
213 -2.6676 1.00000
214 -2.6621 1.00000
215 -2.6368 1.00000
216 -2.5373 1.00000
217 -2.5312 1.00000
218 -2.5233 1.00000
219 -2.5111 1.00000
220 -2.4980 1.00000
221 -2.4746 1.00000
222 -2.3643 1.00000
223 -2.3618 1.00000
224 -2.3599 1.00000
225 -2.3575 1.00000
226 -2.3502 1.00000
227 -2.3432 1.00000
228 -2.3374 1.00000
229 -2.3326 1.00000
230 -2.3279 1.00000
231 -2.3187 1.00000
232 -2.3007 1.00000
233 -2.2827 1.00000
234 -2.2528 1.00000
235 -2.2469 1.00000
236 -2.2415 1.00000
237 -2.2289 1.00000
238 -2.1579 1.00000
239 -2.1506 1.00000
240 -2.1360 1.00000
241 -2.1340 1.00000
242 -2.0948 1.00000
243 -2.0775 1.00000
244 -2.0670 1.00000
245 -1.9966 1.00000
246 -1.9748 1.00000
247 -1.9427 1.00000
248 -1.9378 1.00000
249 -1.9010 1.00000
250 -1.8921 1.00000
251 -1.8866 1.00000
252 -1.8736 1.00000
253 -1.7896 1.00000
254 -1.7835 1.00000
255 -1.7639 1.00000
256 -1.7541 1.00000
257 -1.6894 1.00000
258 -1.6874 1.00000
259 -1.5996 1.00000
260 -1.5907 1.00000
261 -1.5881 1.00000
262 -1.5587 1.00000
263 -1.5556 1.00000
264 -1.5398 1.00000
265 -1.5338 1.00000
266 -1.4958 1.00000
267 -1.4835 1.00000
268 -1.4098 1.00000
269 -1.3929 1.00000
270 -1.3802 1.00000
271 -1.3743 1.00000
272 -1.3693 1.00000
273 -1.3617 1.00000
274 -1.3187 1.00000
275 -1.3169 1.00000
276 -1.3000 1.00000
277 -1.2903 1.00000
278 -1.2870 1.00000
279 -1.2798 1.00000
280 -1.2748 1.00000
281 -1.2484 1.00000
282 -1.2435 1.00000
283 -1.2348 1.00000
284 -1.2140 1.00000
285 -1.1894 1.00000
286 -1.1748 1.00000
287 -1.1578 1.00000
288 -1.1380 1.00000
289 -1.1193 1.00000
290 -1.0840 1.00000
291 -1.0813 1.00000
292 -1.0358 1.00000
293 -1.0240 1.00000
294 -1.0201 1.00000
295 -1.0139 1.00000
296 -1.0067 1.00000
297 -0.9917 1.00000
298 -0.8590 1.00000
299 -0.8533 1.00000
300 -0.8318 1.00000
301 -0.8101 1.00000
302 -0.7998 1.00000
303 -0.7936 1.00000
304 -0.7570 1.00000
305 -0.7478 1.00000
306 -0.7359 1.00000
307 -0.6918 1.00000
308 -0.6812 1.00000
309 -0.6602 1.00000
310 -0.6308 1.00000
311 -0.6175 1.00000
312 -0.6159 1.00000
313 -0.5986 1.00000
314 -0.5654 1.00000
315 -0.5526 1.00000
316 -0.5497 1.00000
317 -0.5056 1.00000
318 -0.4992 1.00000
319 -0.4932 1.00000
320 -0.4881 1.00000
321 -0.4412 1.00000
322 -0.4323 1.00000
323 -0.3996 1.00000
324 -0.3977 1.00000
325 -0.3784 1.00000
326 -0.3743 1.00000
327 -0.3690 1.00000
328 -0.3612 1.00001
329 -0.3527 1.00002
330 -0.3209 1.00059
331 -0.3159 1.00095
332 -0.3076 1.00196
333 -0.3049 1.00244
334 -0.2931 1.00594
335 -0.2851 1.01003
336 -0.2766 1.01610
337 -0.1921 0.55778
338 -0.1768 0.30423
339 -0.1746 0.27155
340 -0.1666 0.16315
341 -0.1195 -0.03232
342 -0.1146 -0.02846
343 -0.1067 -0.02128
344 -0.1040 -0.01886
345 -0.1017 -0.01687
346 -0.1003 -0.01567
347 -0.0727 -0.00250
348 -0.0709 -0.00216
349 0.0619 -0.00000
350 0.0784 -0.00000
351 0.0898 -0.00000
352 0.1097 -0.00000
353 0.1103 -0.00000
354 0.1428 -0.00000
355 0.1451 -0.00000
356 0.1612 -0.00000
357 0.3524 -0.00000
358 0.4724 -0.00000
359 0.4887 -0.00000
360 0.4891 -0.00000
361 0.5883 -0.00000
362 0.6149 -0.00000
363 0.6712 -0.00000
364 0.6780 -0.00000
365 0.7329 -0.00000
366 1.2992 0.00000
367 1.4266 0.00000
368 1.4290 0.00000
369 1.4984 0.00000
370 1.5492 0.00000
371 1.6507 0.00000
372 1.7271 0.00000
373 1.7674 0.00000
374 1.7965 0.00000
375 1.7996 0.00000
376 1.9427 0.00000
377 1.9991 0.00000
378 2.1213 0.00000
379 2.1264 0.00000
380 2.3047 0.00000
381 2.3137 0.00000
382 2.7813 0.00000
383 2.7996 0.00000
384 2.8214 0.00000
385 2.8351 0.00000
386 3.0189 0.00000
387 3.0893 0.00000
388 3.3429 0.00000
389 3.3476 0.00000
390 3.3713 0.00000
391 3.3987 0.00000
392 3.8052 0.00000
393 3.8299 0.00000
394 3.9734 0.00000
395 4.0316 0.00000
396 4.0619 0.00000
397 4.1186 0.00000
398 4.1265 0.00000
399 4.2716 0.00000
400 4.2936 0.00000
401 4.5993 0.00000
402 4.9561 0.00000
403 5.0428 0.00000
404 5.0792 0.00000
405 5.1206 0.00000
406 5.2721 0.00000
407 5.2887 0.00000
408 5.3526 0.00000
409 5.4429 0.00000
410 5.4772 0.00000
411 5.4845 0.00000
412 5.5220 0.00000
413 5.5919 0.00000
414 5.7561 0.00000
415 5.7773 0.00000
416 5.8110 0.00000
417 5.8755 0.00000
418 5.9318 0.00000
419 5.9576 0.00000
420 5.9812 0.00000
421 6.0066 0.00000
422 6.0125 0.00000
423 6.0213 0.00000
424 6.0388 0.00000
425 6.0790 0.00000
426 6.1225 0.00000
427 6.1403 0.00000
428 6.2493 0.00000
429 6.3802 0.00000
430 6.4655 0.00000
431 6.5018 0.00000
432 6.6129 0.00000
433 6.6741 0.00000
434 6.7066 0.00000
435 6.7498 0.00000
436 6.7923 0.00000
437 6.8060 0.00000
438 6.8272 0.00000
439 6.8386 0.00000
440 6.8892 0.00000
441 6.9307 0.00000
442 6.9615 0.00000
443 6.9891 0.00000
444 7.0359 0.00000
445 7.1101 0.00000
446 7.1992 0.00000
447 7.2478 0.00000
448 7.4059 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5964 1.00000
2 -21.2665 1.00000
3 -20.8879 1.00000
4 -19.9718 1.00000
5 -11.8321 1.00000
6 -9.7621 1.00000
7 -9.0861 1.00000
8 -9.0781 1.00000
9 -9.0747 1.00000
10 -8.7043 1.00000
11 -7.7485 1.00000
12 -7.7398 1.00000
13 -7.7342 1.00000
14 -7.3834 1.00000
15 -7.3813 1.00000
16 -7.3792 1.00000
17 -7.1698 1.00000
18 -6.9206 1.00000
19 -6.9125 1.00000
20 -6.9081 1.00000
21 -6.9032 1.00000
22 -6.9012 1.00000
23 -6.8996 1.00000
24 -6.7288 1.00000
25 -6.6414 1.00000
26 -6.6255 1.00000
27 -6.6188 1.00000
28 -6.6094 1.00000
29 -6.6073 1.00000
30 -6.6046 1.00000
31 -6.5490 1.00000
32 -6.5466 1.00000
33 -6.5445 1.00000
34 -6.5438 1.00000
35 -6.5398 1.00000
36 -6.5381 1.00000
37 -6.4906 1.00000
38 -6.4055 1.00000
39 -6.4025 1.00000
40 -6.3957 1.00000
41 -6.3944 1.00000
42 -6.3902 1.00000
43 -6.3864 1.00000
44 -6.3473 1.00000
45 -6.3430 1.00000
46 -6.3385 1.00000
47 -6.1025 1.00000
48 -6.1014 1.00000
49 -6.0981 1.00000
50 -6.0970 1.00000
51 -6.0949 1.00000
52 -6.0933 1.00000
53 -5.9789 1.00000
54 -5.9724 1.00000
55 -5.9692 1.00000
56 -5.9253 1.00000
57 -5.9070 1.00000
58 -5.9020 1.00000
59 -5.8982 1.00000
60 -5.8957 1.00000
61 -5.8936 1.00000
62 -5.6488 1.00000
63 -5.6207 1.00000
64 -5.6168 1.00000
65 -5.6015 1.00000
66 -5.5994 1.00000
67 -5.5957 1.00000
68 -5.5931 1.00000
69 -5.5922 1.00000
70 -5.5849 1.00000
71 -5.5675 1.00000
72 -5.5573 1.00000
73 -5.5542 1.00000
74 -5.4815 1.00000
75 -5.4645 1.00000
76 -5.4580 1.00000
77 -5.4529 1.00000
78 -5.4512 1.00000
79 -5.4479 1.00000
80 -5.3670 1.00000
81 -5.3318 1.00000
82 -5.3292 1.00000
83 -5.2679 1.00000
84 -5.1165 1.00000
85 -5.1152 1.00000
86 -5.1028 1.00000
87 -5.0134 1.00000
88 -4.9856 1.00000
89 -4.9829 1.00000
90 -4.9771 1.00000
91 -4.9756 1.00000
92 -4.9697 1.00000
93 -4.9581 1.00000
94 -4.9536 1.00000
95 -4.9494 1.00000
96 -4.9425 1.00000
97 -4.9257 1.00000
98 -4.8828 1.00000
99 -4.8331 1.00000
100 -4.8326 1.00000
101 -4.8303 1.00000
102 -4.7218 1.00000
103 -4.6476 1.00000
104 -4.6435 1.00000
105 -4.6318 1.00000
106 -4.6281 1.00000
107 -4.6247 1.00000
108 -4.6160 1.00000
109 -4.6085 1.00000
110 -4.4902 1.00000
111 -4.4859 1.00000
112 -4.4826 1.00000
113 -4.3749 1.00000
114 -4.3687 1.00000
115 -4.3618 1.00000
116 -4.2756 1.00000
117 -4.2670 1.00000
118 -4.2598 1.00000
119 -4.2585 1.00000
120 -4.2519 1.00000
121 -4.2483 1.00000
122 -4.2444 1.00000
123 -4.2409 1.00000
124 -4.2368 1.00000
125 -4.2330 1.00000
126 -4.2320 1.00000
127 -4.2208 1.00000
128 -4.0663 1.00000
129 -3.9646 1.00000
130 -3.9623 1.00000
131 -3.9528 1.00000
132 -3.9396 1.00000
133 -3.9266 1.00000
134 -3.9232 1.00000
135 -3.9195 1.00000
136 -3.9142 1.00000
137 -3.8710 1.00000
138 -3.8647 1.00000
139 -3.8530 1.00000
140 -3.8001 1.00000
141 -3.7937 1.00000
142 -3.7899 1.00000
143 -3.7787 1.00000
144 -3.7744 1.00000
145 -3.7642 1.00000
146 -3.7195 1.00000
147 -3.6893 1.00000
148 -3.6814 1.00000
149 -3.6772 1.00000
150 -3.6733 1.00000
151 -3.6711 1.00000
152 -3.6668 1.00000
153 -3.6602 1.00000
154 -3.6459 1.00000
155 -3.6223 1.00000
156 -3.6096 1.00000
157 -3.6049 1.00000
158 -3.5984 1.00000
159 -3.5904 1.00000
160 -3.5738 1.00000
161 -3.5583 1.00000
162 -3.5347 1.00000
163 -3.5253 1.00000
164 -3.4929 1.00000
165 -3.4723 1.00000
166 -3.4662 1.00000
167 -3.4232 1.00000
168 -3.3971 1.00000
169 -3.3953 1.00000
170 -3.3922 1.00000
171 -3.3866 1.00000
172 -3.3818 1.00000
173 -3.3751 1.00000
174 -3.3732 1.00000
175 -3.3708 1.00000
176 -3.3534 1.00000
177 -3.3400 1.00000
178 -3.3330 1.00000
179 -3.3141 1.00000
180 -3.3020 1.00000
181 -3.2976 1.00000
182 -3.2896 1.00000
183 -3.2536 1.00000
184 -3.2469 1.00000
185 -3.2406 1.00000
186 -3.2321 1.00000
187 -3.2155 1.00000
188 -3.2013 1.00000
189 -3.1924 1.00000
190 -3.1467 1.00000
191 -3.1350 1.00000
192 -3.0853 1.00000
193 -3.0696 1.00000
194 -3.0655 1.00000
195 -3.0608 1.00000
196 -3.0486 1.00000
197 -2.9648 1.00000
198 -2.9563 1.00000
199 -2.9503 1.00000
200 -2.9393 1.00000
201 -2.9294 1.00000
202 -2.9195 1.00000
203 -2.8829 1.00000
204 -2.8770 1.00000
205 -2.8289 1.00000
206 -2.7898 1.00000
207 -2.7686 1.00000
208 -2.7647 1.00000
209 -2.7160 1.00000
210 -2.6693 1.00000
211 -2.6625 1.00000
212 -2.6532 1.00000
213 -2.6440 1.00000
214 -2.4015 1.00000
215 -2.3945 1.00000
216 -2.3804 1.00000
217 -2.3165 1.00000
218 -2.3087 1.00000
219 -2.3066 1.00000
220 -2.3021 1.00000
221 -2.3006 1.00000
222 -2.2986 1.00000
223 -2.2726 1.00000
224 -2.2679 1.00000
225 -2.2614 1.00000
226 -2.2187 1.00000
227 -2.2143 1.00000
228 -2.2050 1.00000
229 -2.1994 1.00000
230 -2.1675 1.00000
231 -2.1569 1.00000
232 -2.1519 1.00000
233 -2.1479 1.00000
234 -2.1458 1.00000
235 -2.1424 1.00000
236 -2.1277 1.00000
237 -2.1204 1.00000
238 -2.1075 1.00000
239 -2.0379 1.00000
240 -2.0326 1.00000
241 -2.0267 1.00000
242 -2.0226 1.00000
243 -2.0161 1.00000
244 -2.0121 1.00000
245 -1.9977 1.00000
246 -1.9831 1.00000
247 -1.9200 1.00000
248 -1.8921 1.00000
249 -1.8887 1.00000
250 -1.8805 1.00000
251 -1.8749 1.00000
252 -1.8697 1.00000
253 -1.8589 1.00000
254 -1.8543 1.00000
255 -1.8464 1.00000
256 -1.8311 1.00000
257 -1.8259 1.00000
258 -1.7932 1.00000
259 -1.7884 1.00000
260 -1.7852 1.00000
261 -1.7584 1.00000
262 -1.5641 1.00000
263 -1.5469 1.00000
264 -1.4919 1.00000
265 -1.4467 1.00000
266 -1.4361 1.00000
267 -1.4278 1.00000
268 -1.3858 1.00000
269 -1.3841 1.00000
270 -1.3789 1.00000
271 -1.3747 1.00000
272 -1.3724 1.00000
273 -1.3568 1.00000
274 -1.2772 1.00000
275 -1.2715 1.00000
276 -1.2601 1.00000
277 -1.1761 1.00000
278 -1.1705 1.00000
279 -1.1683 1.00000
280 -1.1646 1.00000
281 -1.1625 1.00000
282 -1.1602 1.00000
283 -1.1496 1.00000
284 -1.1337 1.00000
285 -1.1093 1.00000
286 -1.0407 1.00000
287 -1.0348 1.00000
288 -1.0178 1.00000
289 -1.0114 1.00000
290 -1.0087 1.00000
291 -1.0039 1.00000
292 -1.0023 1.00000
293 -0.9954 1.00000
294 -0.9925 1.00000
295 -0.9881 1.00000
296 -0.9818 1.00000
297 -0.9703 1.00000
298 -0.9659 1.00000
299 -0.9607 1.00000
300 -0.9547 1.00000
301 -0.8991 1.00000
302 -0.8903 1.00000
303 -0.8534 1.00000
304 -0.8033 1.00000
305 -0.7156 1.00000
306 -0.7091 1.00000
307 -0.7069 1.00000
308 -0.7002 1.00000
309 -0.6946 1.00000
310 -0.6868 1.00000
311 -0.5992 1.00000
312 -0.5947 1.00000
313 -0.5914 1.00000
314 -0.5225 1.00000
315 -0.5187 1.00000
316 -0.5164 1.00000
317 -0.5160 1.00000
318 -0.5101 1.00000
319 -0.4996 1.00000
320 -0.4867 1.00000
321 -0.4807 1.00000
322 -0.4747 1.00000
323 -0.4275 1.00000
324 -0.4172 1.00000
325 -0.4164 1.00000
326 -0.4130 1.00000
327 -0.4113 1.00000
328 -0.4103 1.00000
329 -0.3728 1.00000
330 -0.3677 1.00000
331 -0.3653 1.00000
332 -0.3610 1.00001
333 -0.3567 1.00001
334 -0.3566 1.00001
335 -0.3498 1.00003
336 -0.3472 1.00003
337 -0.3427 1.00006
338 -0.3403 1.00008
339 -0.3348 1.00014
340 -0.3211 1.00058
341 -0.3151 1.00102
342 -0.2964 1.00471
343 -0.2592 1.03143
344 -0.0784 -0.00389
345 -0.0744 -0.00286
346 -0.0694 -0.00189
347 -0.0660 -0.00141
348 -0.0605 -0.00086
349 -0.0560 -0.00057
350 -0.0244 -0.00002
351 -0.0192 -0.00001
352 -0.0166 -0.00001
353 0.2649 -0.00000
354 0.2661 -0.00000
355 0.2734 -0.00000
356 0.2764 -0.00000
357 0.2788 -0.00000
358 0.2816 -0.00000
359 0.4939 -0.00000
360 0.4973 -0.00000
361 0.5030 -0.00000
362 0.5063 -0.00000
363 0.5085 -0.00000
364 0.5112 -0.00000
365 0.6127 -0.00000
366 0.6340 -0.00000
367 0.6561 -0.00000
368 1.0329 -0.00000
369 1.0554 -0.00000
370 1.1235 -0.00000
371 1.4513 0.00000
372 1.5384 0.00000
373 1.5465 0.00000
374 1.5507 0.00000
375 1.5671 0.00000
376 1.6227 0.00000
377 1.8001 0.00000
378 2.5935 0.00000
379 2.6061 0.00000
380 2.6499 0.00000
381 2.7185 0.00000
382 2.7496 0.00000
383 2.8079 0.00000
384 3.1145 0.00000
385 3.1177 0.00000
386 3.1237 0.00000
387 3.5865 0.00000
388 3.5937 0.00000
389 3.5998 0.00000
390 3.7730 0.00000
391 3.8209 0.00000
392 3.8340 0.00000
393 3.8456 0.00000
394 3.8737 0.00000
395 3.8939 0.00000
396 4.0541 0.00000
397 4.0625 0.00000
398 4.0873 0.00000
399 4.4568 0.00000
400 4.4652 0.00000
401 4.4818 0.00000
402 4.5772 0.00000
403 4.7162 0.00000
404 4.7616 0.00000
405 4.7703 0.00000
406 4.9881 0.00000
407 5.1382 0.00000
408 5.3009 0.00000
409 5.3809 0.00000
410 5.4110 0.00000
411 5.4417 0.00000
412 5.5236 0.00000
413 5.6969 0.00000
414 5.7538 0.00000
415 5.7811 0.00000
416 5.8025 0.00000
417 5.8782 0.00000
418 5.9114 0.00000
419 5.9306 0.00000
420 6.0120 0.00000
421 6.0548 0.00000
422 6.0671 0.00000
423 6.0933 0.00000
424 6.1889 0.00000
425 6.2443 0.00000
426 6.4050 0.00000
427 6.4290 0.00000
428 6.4540 0.00000
429 6.4770 0.00000
430 6.4884 0.00000
431 6.5083 0.00000
432 6.5239 0.00000
433 6.5583 0.00000
434 6.6073 0.00000
435 6.6572 0.00000
436 6.6778 0.00000
437 6.7407 0.00000
438 6.8446 0.00000
439 6.8982 0.00000
440 6.9826 0.00000
441 7.0324 0.00000
442 7.1913 0.00000
443 7.2645 0.00000
444 7.2854 0.00000
445 7.3574 0.00000
446 7.4422 0.00000
447 7.5331 0.00000
448 7.5692 0.00000
Fermi energy: -0.1886899954
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5964 1.00000
2 -21.2664 1.00000
3 -20.8879 1.00000
4 -19.9718 1.00000
5 -11.8322 1.00000
6 -9.8068 1.00000
7 -9.7422 1.00000
8 -8.7052 1.00000
9 -8.4253 1.00000
10 -7.9542 1.00000
11 -7.9504 1.00000
12 -7.9492 1.00000
13 -7.9481 1.00000
14 -7.9460 1.00000
15 -7.9416 1.00000
16 -7.3280 1.00000
17 -7.2678 1.00000
18 -7.1606 1.00000
19 -7.0212 1.00000
20 -7.0192 1.00000
21 -7.0162 1.00000
22 -6.8799 1.00000
23 -6.8765 1.00000
24 -6.8761 1.00000
25 -6.8723 1.00000
26 -6.8673 1.00000
27 -6.8588 1.00000
28 -6.8558 1.00000
29 -6.8550 1.00000
30 -6.8528 1.00000
31 -6.6832 1.00000
32 -6.5267 1.00000
33 -6.4158 1.00000
34 -6.4136 1.00000
35 -6.4134 1.00000
36 -6.1396 1.00000
37 -6.1164 1.00000
38 -6.1139 1.00000
39 -6.1105 1.00000
40 -6.1087 1.00000
41 -6.1066 1.00000
42 -6.1060 1.00000
43 -6.1031 1.00000
44 -6.1022 1.00000
45 -6.1008 1.00000
46 -6.0991 1.00000
47 -6.0961 1.00000
48 -6.0953 1.00000
49 -6.0923 1.00000
50 -6.0909 1.00000
51 -6.0115 1.00000
52 -6.0053 1.00000
53 -6.0040 1.00000
54 -5.9506 1.00000
55 -5.9476 1.00000
56 -5.9447 1.00000
57 -5.9426 1.00000
58 -5.9411 1.00000
59 -5.9384 1.00000
60 -5.7960 1.00000
61 -5.7541 1.00000
62 -5.7501 1.00000
63 -5.7469 1.00000
64 -5.7445 1.00000
65 -5.7396 1.00000
66 -5.6301 1.00000
67 -5.6267 1.00000
68 -5.6232 1.00000
69 -5.6216 1.00000
70 -5.6189 1.00000
71 -5.6173 1.00000
72 -5.3797 1.00000
73 -5.2776 1.00000
74 -5.2762 1.00000
75 -5.2735 1.00000
76 -5.2720 1.00000
77 -5.2705 1.00000
78 -5.2540 1.00000
79 -5.1843 1.00000
80 -5.1784 1.00000
81 -5.1602 1.00000
82 -5.1326 1.00000
83 -5.1242 1.00000
84 -5.1125 1.00000
85 -5.1097 1.00000
86 -5.1083 1.00000
87 -5.0973 1.00000
88 -5.0745 1.00000
89 -5.0719 1.00000
90 -5.0693 1.00000
91 -5.0681 1.00000
92 -5.0671 1.00000
93 -5.0530 1.00000
94 -4.9064 1.00000
95 -4.6751 1.00000
96 -4.6724 1.00000
97 -4.6625 1.00000
98 -4.6568 1.00000
99 -4.6555 1.00000
100 -4.6506 1.00000
101 -4.6136 1.00000
102 -4.6090 1.00000
103 -4.6069 1.00000
104 -4.6030 1.00000
105 -4.6007 1.00000
106 -4.5992 1.00000
107 -4.5973 1.00000
108 -4.5968 1.00000
109 -4.5953 1.00000
110 -4.5947 1.00000
111 -4.5884 1.00000
112 -4.5717 1.00000
113 -4.4781 1.00000
114 -4.4708 1.00000
115 -4.4676 1.00000
116 -4.4660 1.00000
117 -4.4634 1.00000
118 -4.4623 1.00000
119 -4.2216 1.00000
120 -4.2033 1.00000
121 -4.1817 1.00000
122 -4.1809 1.00000
123 -4.1763 1.00000
124 -4.1680 1.00000
125 -4.1651 1.00000
126 -4.1615 1.00000
127 -4.1582 1.00000
128 -4.0945 1.00000
129 -4.0921 1.00000
130 -4.0872 1.00000
131 -4.0516 1.00000
132 -4.0393 1.00000
133 -4.0275 1.00000
134 -4.0238 1.00000
135 -4.0183 1.00000
136 -4.0099 1.00000
137 -4.0091 1.00000
138 -3.9870 1.00000
139 -3.8780 1.00000
140 -3.8730 1.00000
141 -3.8723 1.00000
142 -3.8683 1.00000
143 -3.8643 1.00000
144 -3.8600 1.00000
145 -3.8544 1.00000
146 -3.8540 1.00000
147 -3.8395 1.00000
148 -3.7435 1.00000
149 -3.7413 1.00000
150 -3.6509 1.00000
151 -3.6443 1.00000
152 -3.6403 1.00000
153 -3.6371 1.00000
154 -3.6335 1.00000
155 -3.6286 1.00000
156 -3.5527 1.00000
157 -3.5509 1.00000
158 -3.5407 1.00000
159 -3.5271 1.00000
160 -3.3915 1.00000
161 -3.3872 1.00000
162 -3.3833 1.00000
163 -3.3820 1.00000
164 -3.3770 1.00000
165 -3.3768 1.00000
166 -3.3038 1.00000
167 -3.2814 1.00000
168 -3.2811 1.00000
169 -3.2730 1.00000
170 -3.2706 1.00000
171 -3.2662 1.00000
172 -3.2610 1.00000
173 -3.2522 1.00000
174 -3.2339 1.00000
175 -3.2141 1.00000
176 -3.2085 1.00000
177 -3.2040 1.00000
178 -3.1958 1.00000
179 -3.1952 1.00000
180 -3.1908 1.00000
181 -3.1878 1.00000
182 -3.1857 1.00000
183 -3.1842 1.00000
184 -3.1831 1.00000
185 -3.1795 1.00000
186 -3.1768 1.00000
187 -3.1766 1.00000
188 -3.1727 1.00000
189 -3.1686 1.00000
190 -3.1674 1.00000
191 -3.1623 1.00000
192 -3.1607 1.00000
193 -3.1575 1.00000
194 -3.1410 1.00000
195 -3.0644 1.00000
196 -3.0552 1.00000
197 -3.0484 1.00000
198 -3.0423 1.00000
199 -3.0402 1.00000
200 -3.0300 1.00000
201 -3.0121 1.00000
202 -2.9914 1.00000
203 -2.9885 1.00000
204 -2.9781 1.00000
205 -2.9732 1.00000
206 -2.9685 1.00000
207 -2.9239 1.00000
208 -2.9031 1.00000
209 -2.8894 1.00000
210 -2.8890 1.00000
211 -2.8821 1.00000
212 -2.8672 1.00000
213 -2.8609 1.00000
214 -2.8578 1.00000
215 -2.8470 1.00000
216 -2.7025 1.00000
217 -2.6228 1.00000
218 -2.5772 1.00000
219 -2.4864 1.00000
220 -2.4840 1.00000
221 -2.4775 1.00000
222 -2.4754 1.00000
223 -2.4719 1.00000
224 -2.4703 1.00000
225 -2.4208 1.00000
226 -2.4178 1.00000
227 -2.4124 1.00000
228 -2.4122 1.00000
229 -2.4098 1.00000
230 -2.3982 1.00000
231 -2.3601 1.00000
232 -2.3532 1.00000
233 -2.3492 1.00000
234 -2.2980 1.00000
235 -2.2820 1.00000
236 -2.2654 1.00000
237 -2.2130 1.00000
238 -2.2084 1.00000
239 -2.2072 1.00000
240 -2.2025 1.00000
241 -2.2023 1.00000
242 -2.1968 1.00000
243 -2.1268 1.00000
244 -2.1180 1.00000
245 -2.1168 1.00000
246 -2.1090 1.00000
247 -2.0945 1.00000
248 -2.0168 1.00000
249 -1.8376 1.00000
250 -1.8269 1.00000
251 -1.8216 1.00000
252 -1.8171 1.00000
253 -1.8157 1.00000
254 -1.8114 1.00000
255 -1.7778 1.00000
256 -1.7589 1.00000
257 -1.7423 1.00000
258 -1.7393 1.00000
259 -1.7343 1.00000
260 -1.7313 1.00000
261 -1.7302 1.00000
262 -1.7263 1.00000
263 -1.7045 1.00000
264 -1.7034 1.00000
265 -1.6992 1.00000
266 -1.6960 1.00000
267 -1.6951 1.00000
268 -1.6895 1.00000
269 -1.5327 1.00000
270 -1.5274 1.00000
271 -1.5226 1.00000
272 -1.5183 1.00000
273 -1.5145 1.00000
274 -1.5130 1.00000
275 -1.4737 1.00000
276 -1.4580 1.00000
277 -1.4568 1.00000
278 -1.4501 1.00000
279 -1.4455 1.00000
280 -1.4173 1.00000
281 -1.4114 1.00000
282 -1.4024 1.00000
283 -1.4011 1.00000
284 -1.3967 1.00000
285 -1.3839 1.00000
286 -1.3758 1.00000
287 -1.3673 1.00000
288 -1.2762 1.00000
289 -1.2520 1.00000
290 -1.2487 1.00000
291 -1.2443 1.00000
292 -1.2404 1.00000
293 -1.2330 1.00000
294 -1.2296 1.00000
295 -1.1343 1.00000
296 -1.1315 1.00000
297 -1.1278 1.00000
298 -0.9539 1.00000
299 -0.9456 1.00000
300 -0.9260 1.00000
301 -0.7299 1.00000
302 -0.7251 1.00000
303 -0.7219 1.00000
304 -0.7214 1.00000
305 -0.7179 1.00000
306 -0.7170 1.00000
307 -0.6578 1.00000
308 -0.6535 1.00000
309 -0.5813 1.00000
310 -0.5305 1.00000
311 -0.5258 1.00000
312 -0.5220 1.00000
313 -0.5195 1.00000
314 -0.5061 1.00000
315 -0.4723 1.00000
316 -0.4087 1.00000
317 -0.3974 1.00000
318 -0.3779 1.00000
319 -0.3213 1.00057
320 -0.3193 1.00069
321 -0.3179 1.00079
322 -0.2151 0.88520
323 -0.2017 0.71261
324 -0.1579 0.07273
325 -0.1570 0.06511
326 -0.1532 0.03704
327 -0.1514 0.02502
328 -0.1476 0.00450
329 -0.1448 -0.00747
330 -0.1426 -0.01514
331 -0.1417 -0.01766
332 -0.1405 -0.02101
333 -0.1333 -0.03299
334 -0.1319 -0.03410
335 -0.1252 -0.03516
336 -0.0892 -0.00825
337 -0.0882 -0.00772
338 -0.0850 -0.00624
339 0.0540 -0.00000
340 0.0738 -0.00000
341 0.0788 -0.00000
342 0.0891 -0.00000
343 0.0902 -0.00000
344 0.0929 -0.00000
345 0.0941 -0.00000
346 0.0992 -0.00000
347 0.1092 -0.00000
348 0.1115 -0.00000
349 0.1152 -0.00000
350 0.1176 -0.00000
351 0.1201 -0.00000
352 0.1219 -0.00000
353 0.1936 -0.00000
354 0.3974 -0.00000
355 0.3991 -0.00000
356 0.4005 -0.00000
357 0.4244 -0.00000
358 0.4246 -0.00000
359 0.4264 -0.00000
360 0.4805 -0.00000
361 0.7550 -0.00000
362 0.7657 -0.00000
363 0.7886 -0.00000
364 1.6130 0.00000
365 1.8782 0.00000
366 1.8801 0.00000
367 1.8803 0.00000
368 1.8813 0.00000
369 1.8827 0.00000
370 1.8860 0.00000
371 2.1603 0.00000
372 2.1791 0.00000
373 2.1909 0.00000
374 2.1969 0.00000
375 2.2022 0.00000
376 2.2115 0.00000
377 2.2361 0.00000
378 2.2511 0.00000
379 2.3355 0.00000
380 2.4071 0.00000
381 2.4164 0.00000
382 2.4201 0.00000
383 2.4211 0.00000
384 2.4468 0.00000
385 2.4721 0.00000
386 2.5453 0.00000
387 2.5540 0.00000
388 2.5603 0.00000
389 2.8893 0.00000
390 2.8943 0.00000
391 2.9058 0.00000
392 3.4953 0.00000
393 3.5230 0.00000
394 3.5272 0.00000
395 3.5446 0.00000
396 3.5655 0.00000
397 3.5963 0.00000
398 4.3598 0.00000
399 4.4540 0.00000
400 4.4788 0.00000
401 4.5023 0.00000
402 4.5417 0.00000
403 4.5877 0.00000
404 4.7299 0.00000
405 4.8944 0.00000
406 5.1133 0.00000
407 5.2663 0.00000
408 5.3558 0.00000
409 5.3802 0.00000
410 5.4057 0.00000
411 5.4172 0.00000
412 5.4397 0.00000
413 5.4515 0.00000
414 5.5557 0.00000
415 5.7951 0.00000
416 5.8409 0.00000
417 5.8508 0.00000
418 5.9063 0.00000
419 5.9556 0.00000
420 5.9761 0.00000
421 5.9881 0.00000
422 6.1471 0.00000
423 6.3119 0.00000
424 6.3479 0.00000
425 6.4072 0.00000
426 6.4132 0.00000
427 6.4308 0.00000
428 6.4863 0.00000
429 6.5199 0.00000
430 6.5658 0.00000
431 6.7311 0.00000
432 6.7662 0.00000
433 6.8471 0.00000
434 6.8765 0.00000
435 6.9055 0.00000
436 6.9558 0.00000
437 7.0806 0.00000
438 7.1628 0.00000
439 7.2066 0.00000
440 7.2863 0.00000
441 7.3316 0.00000
442 7.3749 0.00000
443 7.4077 0.00000
444 7.4501 0.00000
445 7.4819 0.00000
446 7.5474 0.00000
447 7.5689 0.00000
448 7.5961 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5963 1.00000
2 -21.2664 1.00000
3 -20.8878 1.00000
4 -19.9717 1.00000
5 -11.8321 1.00000
6 -9.7638 1.00000
7 -9.5417 1.00000
8 -8.8657 1.00000
9 -8.7043 1.00000
10 -8.2550 1.00000
11 -8.2532 1.00000
12 -8.1857 1.00000
13 -7.5497 1.00000
14 -7.3658 1.00000
15 -7.3633 1.00000
16 -7.2364 1.00000
17 -7.1851 1.00000
18 -7.0635 1.00000
19 -7.0357 1.00000
20 -7.0291 1.00000
21 -7.0225 1.00000
22 -7.0156 1.00000
23 -6.8501 1.00000
24 -6.8468 1.00000
25 -6.7929 1.00000
26 -6.6959 1.00000
27 -6.6914 1.00000
28 -6.6869 1.00000
29 -6.6529 1.00000
30 -6.6252 1.00000
31 -6.6235 1.00000
32 -6.5554 1.00000
33 -6.5212 1.00000
34 -6.5077 1.00000
35 -6.4721 1.00000
36 -6.4090 1.00000
37 -6.4071 1.00000
38 -6.3916 1.00000
39 -6.3012 1.00000
40 -6.2913 1.00000
41 -6.2890 1.00000
42 -6.2647 1.00000
43 -6.2608 1.00000
44 -6.1555 1.00000
45 -6.1493 1.00000
46 -6.1401 1.00000
47 -6.1017 1.00000
48 -6.0499 1.00000
49 -6.0420 1.00000
50 -5.9790 1.00000
51 -5.9773 1.00000
52 -5.9531 1.00000
53 -5.9484 1.00000
54 -5.9284 1.00000
55 -5.9237 1.00000
56 -5.9175 1.00000
57 -5.9013 1.00000
58 -5.8891 1.00000
59 -5.8867 1.00000
60 -5.8801 1.00000
61 -5.8744 1.00000
62 -5.8717 1.00000
63 -5.8674 1.00000
64 -5.7910 1.00000
65 -5.7890 1.00000
66 -5.7199 1.00000
67 -5.7164 1.00000
68 -5.6649 1.00000
69 -5.6312 1.00000
70 -5.6205 1.00000
71 -5.5483 1.00000
72 -5.5406 1.00000
73 -5.5305 1.00000
74 -5.5260 1.00000
75 -5.4624 1.00000
76 -5.4598 1.00000
77 -5.3760 1.00000
78 -5.3373 1.00000
79 -5.3115 1.00000
80 -5.2272 1.00000
81 -5.2182 1.00000
82 -5.1626 1.00000
83 -5.1595 1.00000
84 -5.1151 1.00000
85 -5.1006 1.00000
86 -5.0841 1.00000
87 -5.0164 1.00000
88 -5.0060 1.00000
89 -4.9904 1.00000
90 -4.9827 1.00000
91 -4.9475 1.00000
92 -4.9440 1.00000
93 -4.9237 1.00000
94 -4.9084 1.00000
95 -4.8851 1.00000
96 -4.8718 1.00000
97 -4.8172 1.00000
98 -4.8122 1.00000
99 -4.7561 1.00000
100 -4.7524 1.00000
101 -4.7123 1.00000
102 -4.7084 1.00000
103 -4.6872 1.00000
104 -4.6818 1.00000
105 -4.6726 1.00000
106 -4.6377 1.00000
107 -4.6345 1.00000
108 -4.5615 1.00000
109 -4.5575 1.00000
110 -4.5338 1.00000
111 -4.5131 1.00000
112 -4.4918 1.00000
113 -4.4872 1.00000
114 -4.4420 1.00000
115 -4.4385 1.00000
116 -4.4055 1.00000
117 -4.3144 1.00000
118 -4.3030 1.00000
119 -4.2925 1.00000
120 -4.2619 1.00000
121 -4.2565 1.00000
122 -4.1978 1.00000
123 -4.1861 1.00000
124 -4.1255 1.00000
125 -4.1054 1.00000
126 -4.0991 1.00000
127 -4.0963 1.00000
128 -4.0713 1.00000
129 -4.0612 1.00000
130 -4.0365 1.00000
131 -4.0013 1.00000
132 -3.9918 1.00000
133 -3.9888 1.00000
134 -3.9777 1.00000
135 -3.9574 1.00000
136 -3.9442 1.00000
137 -3.9207 1.00000
138 -3.9118 1.00000
139 -3.8919 1.00000
140 -3.8862 1.00000
141 -3.8700 1.00000
142 -3.8639 1.00000
143 -3.8323 1.00000
144 -3.8032 1.00000
145 -3.7805 1.00000
146 -3.7109 1.00000
147 -3.7037 1.00000
148 -3.6909 1.00000
149 -3.6880 1.00000
150 -3.6799 1.00000
151 -3.6724 1.00000
152 -3.6485 1.00000
153 -3.6262 1.00000
154 -3.6026 1.00000
155 -3.5905 1.00000
156 -3.5717 1.00000
157 -3.5626 1.00000
158 -3.5505 1.00000
159 -3.5286 1.00000
160 -3.5159 1.00000
161 -3.4872 1.00000
162 -3.4800 1.00000
163 -3.4773 1.00000
164 -3.4698 1.00000
165 -3.4656 1.00000
166 -3.4441 1.00000
167 -3.4256 1.00000
168 -3.4172 1.00000
169 -3.4060 1.00000
170 -3.3640 1.00000
171 -3.3569 1.00000
172 -3.3483 1.00000
173 -3.3336 1.00000
174 -3.3226 1.00000
175 -3.3147 1.00000
176 -3.3054 1.00000
177 -3.2931 1.00000
178 -3.2802 1.00000
179 -3.2757 1.00000
180 -3.2623 1.00000
181 -3.2515 1.00000
182 -3.2211 1.00000
183 -3.1963 1.00000
184 -3.1910 1.00000
185 -3.1743 1.00000
186 -3.1628 1.00000
187 -3.1587 1.00000
188 -3.1495 1.00000
189 -3.1367 1.00000
190 -3.1238 1.00000
191 -3.1174 1.00000
192 -3.1137 1.00000
193 -3.1104 1.00000
194 -3.0904 1.00000
195 -3.0859 1.00000
196 -3.0799 1.00000
197 -3.0735 1.00000
198 -3.0131 1.00000
199 -3.0123 1.00000
200 -2.9402 1.00000
201 -2.9194 1.00000
202 -2.8925 1.00000
203 -2.8562 1.00000
204 -2.8369 1.00000
205 -2.8223 1.00000
206 -2.8111 1.00000
207 -2.7999 1.00000
208 -2.7781 1.00000
209 -2.7366 1.00000
210 -2.7043 1.00000
211 -2.6959 1.00000
212 -2.6907 1.00000
213 -2.6813 1.00000
214 -2.6555 1.00000
215 -2.6151 1.00000
216 -2.5391 1.00000
217 -2.5273 1.00000
218 -2.5216 1.00000
219 -2.5154 1.00000
220 -2.4918 1.00000
221 -2.4759 1.00000
222 -2.3666 1.00000
223 -2.3591 1.00000
224 -2.3568 1.00000
225 -2.3548 1.00000
226 -2.3506 1.00000
227 -2.3467 1.00000
228 -2.3422 1.00000
229 -2.3287 1.00000
230 -2.3200 1.00000
231 -2.3154 1.00000
232 -2.3108 1.00000
233 -2.2818 1.00000
234 -2.2616 1.00000
235 -2.2481 1.00000
236 -2.2411 1.00000
237 -2.2280 1.00000
238 -2.1552 1.00000
239 -2.1538 1.00000
240 -2.1363 1.00000
241 -2.1313 1.00000
242 -2.0928 1.00000
243 -2.0855 1.00000
244 -2.0662 1.00000
245 -2.0151 1.00000
246 -1.9718 1.00000
247 -1.9466 1.00000
248 -1.9257 1.00000
249 -1.9102 1.00000
250 -1.8982 1.00000
251 -1.8811 1.00000
252 -1.8727 1.00000
253 -1.7899 1.00000
254 -1.7823 1.00000
255 -1.7658 1.00000
256 -1.7385 1.00000
257 -1.6919 1.00000
258 -1.6896 1.00000
259 -1.6038 1.00000
260 -1.5854 1.00000
261 -1.5807 1.00000
262 -1.5581 1.00000
263 -1.5555 1.00000
264 -1.5405 1.00000
265 -1.5375 1.00000
266 -1.4946 1.00000
267 -1.4864 1.00000
268 -1.4141 1.00000
269 -1.3961 1.00000
270 -1.3770 1.00000
271 -1.3737 1.00000
272 -1.3692 1.00000
273 -1.3570 1.00000
274 -1.3248 1.00000
275 -1.3126 1.00000
276 -1.2976 1.00000
277 -1.2923 1.00000
278 -1.2879 1.00000
279 -1.2832 1.00000
280 -1.2734 1.00000
281 -1.2520 1.00000
282 -1.2432 1.00000
283 -1.2344 1.00000
284 -1.2040 1.00000
285 -1.1918 1.00000
286 -1.1680 1.00000
287 -1.1587 1.00000
288 -1.1348 1.00000
289 -1.1237 1.00000
290 -1.0860 1.00000
291 -1.0813 1.00000
292 -1.0399 1.00000
293 -1.0222 1.00000
294 -1.0212 1.00000
295 -1.0184 1.00000
296 -1.0085 1.00000
297 -0.9833 1.00000
298 -0.8607 1.00000
299 -0.8563 1.00000
300 -0.8201 1.00000
301 -0.8061 1.00000
302 -0.7985 1.00000
303 -0.7924 1.00000
304 -0.7685 1.00000
305 -0.7458 1.00000
306 -0.7364 1.00000
307 -0.6897 1.00000
308 -0.6799 1.00000
309 -0.6627 1.00000
310 -0.6313 1.00000
311 -0.6172 1.00000
312 -0.6141 1.00000
313 -0.6049 1.00000
314 -0.5645 1.00000
315 -0.5529 1.00000
316 -0.5493 1.00000
317 -0.5053 1.00000
318 -0.5002 1.00000
319 -0.4930 1.00000
320 -0.4856 1.00000
321 -0.4375 1.00000
322 -0.4320 1.00000
323 -0.3996 1.00000
324 -0.3968 1.00000
325 -0.3775 1.00000
326 -0.3728 1.00000
327 -0.3698 1.00000
328 -0.3552 1.00001
329 -0.3534 1.00002
330 -0.3226 1.00050
331 -0.3159 1.00095
332 -0.3075 1.00197
333 -0.3059 1.00226
334 -0.3021 1.00305
335 -0.2889 1.00790
336 -0.2802 1.01329
337 -0.1983 0.65998
338 -0.1805 0.36421
339 -0.1759 0.29155
340 -0.1724 0.24011
341 -0.1235 -0.03461
342 -0.1185 -0.03163
343 -0.1127 -0.02678
344 -0.1046 -0.01937
345 -0.1028 -0.01780
346 -0.0994 -0.01495
347 -0.0736 -0.00268
348 -0.0708 -0.00214
349 0.0503 -0.00000
350 0.0827 -0.00000
351 0.0895 -0.00000
352 0.1151 -0.00000
353 0.1179 -0.00000
354 0.1457 -0.00000
355 0.1499 -0.00000
356 0.1611 -0.00000
357 0.3549 -0.00000
358 0.4674 -0.00000
359 0.4884 -0.00000
360 0.4899 -0.00000
361 0.5888 -0.00000
362 0.6220 -0.00000
363 0.6703 -0.00000
364 0.6766 -0.00000
365 0.7242 -0.00000
366 1.2932 0.00000
367 1.4148 0.00000
368 1.4325 0.00000
369 1.4808 0.00000
370 1.5833 0.00000
371 1.6584 0.00000
372 1.7112 0.00000
373 1.7826 0.00000
374 1.7984 0.00000
375 1.8192 0.00000
376 1.9241 0.00000
377 1.9705 0.00000
378 2.1298 0.00000
379 2.1369 0.00000
380 2.3114 0.00000
381 2.3213 0.00000
382 2.7736 0.00000
383 2.7961 0.00000
384 2.8140 0.00000
385 2.8497 0.00000
386 3.0321 0.00000
387 3.1026 0.00000
388 3.3422 0.00000
389 3.3451 0.00000
390 3.3724 0.00000
391 3.3992 0.00000
392 3.7942 0.00000
393 3.8390 0.00000
394 3.9924 0.00000
395 4.0187 0.00000
396 4.0648 0.00000
397 4.1187 0.00000
398 4.1403 0.00000
399 4.2671 0.00000
400 4.2887 0.00000
401 4.5651 0.00000
402 5.0118 0.00000
403 5.0675 0.00000
404 5.0776 0.00000
405 5.1120 0.00000
406 5.2644 0.00000
407 5.2956 0.00000
408 5.3814 0.00000
409 5.4411 0.00000
410 5.4554 0.00000
411 5.4811 0.00000
412 5.5235 0.00000
413 5.5778 0.00000
414 5.7639 0.00000
415 5.7849 0.00000
416 5.8453 0.00000
417 5.8927 0.00000
418 5.9484 0.00000
419 5.9628 0.00000
420 5.9851 0.00000
421 6.0048 0.00000
422 6.0103 0.00000
423 6.0225 0.00000
424 6.0334 0.00000
425 6.0872 0.00000
426 6.1115 0.00000
427 6.2222 0.00000
428 6.2762 0.00000
429 6.4123 0.00000
430 6.4907 0.00000
431 6.5395 0.00000
432 6.6446 0.00000
433 6.6814 0.00000
434 6.6993 0.00000
435 6.7424 0.00000
436 6.7904 0.00000
437 6.8066 0.00000
438 6.8539 0.00000
439 6.8672 0.00000
440 6.9000 0.00000
441 6.9506 0.00000
442 6.9734 0.00000
443 7.0010 0.00000
444 7.0293 0.00000
445 7.1027 0.00000
446 7.1406 0.00000
447 7.2645 0.00000
448 7.2888 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5963 1.00000
2 -21.2664 1.00000
3 -20.8878 1.00000
4 -19.9718 1.00000
5 -11.8321 1.00000
6 -9.7638 1.00000
7 -9.5416 1.00000
8 -8.8647 1.00000
9 -8.7054 1.00000
10 -8.2549 1.00000
11 -8.2531 1.00000
12 -8.1859 1.00000
13 -7.5497 1.00000
14 -7.3657 1.00000
15 -7.3639 1.00000
16 -7.2360 1.00000
17 -7.1859 1.00000
18 -7.0630 1.00000
19 -7.0355 1.00000
20 -7.0274 1.00000
21 -7.0219 1.00000
22 -7.0157 1.00000
23 -6.8501 1.00000
24 -6.8477 1.00000
25 -6.7928 1.00000
26 -6.6957 1.00000
27 -6.6911 1.00000
28 -6.6879 1.00000
29 -6.6544 1.00000
30 -6.6250 1.00000
31 -6.6240 1.00000
32 -6.5459 1.00000
33 -6.5231 1.00000
34 -6.5112 1.00000
35 -6.4739 1.00000
36 -6.4085 1.00000
37 -6.4074 1.00000
38 -6.3914 1.00000
39 -6.3032 1.00000
40 -6.2894 1.00000
41 -6.2888 1.00000
42 -6.2632 1.00000
43 -6.2611 1.00000
44 -6.1548 1.00000
45 -6.1499 1.00000
46 -6.1352 1.00000
47 -6.0946 1.00000
48 -6.0550 1.00000
49 -6.0418 1.00000
50 -5.9830 1.00000
51 -5.9794 1.00000
52 -5.9586 1.00000
53 -5.9499 1.00000
54 -5.9329 1.00000
55 -5.9240 1.00000
56 -5.9101 1.00000
57 -5.8990 1.00000
58 -5.8902 1.00000
59 -5.8878 1.00000
60 -5.8831 1.00000
61 -5.8733 1.00000
62 -5.8705 1.00000
63 -5.8680 1.00000
64 -5.7974 1.00000
65 -5.7887 1.00000
66 -5.7205 1.00000
67 -5.7177 1.00000
68 -5.6569 1.00000
69 -5.6363 1.00000
70 -5.6196 1.00000
71 -5.5518 1.00000
72 -5.5414 1.00000
73 -5.5304 1.00000
74 -5.5276 1.00000
75 -5.4630 1.00000
76 -5.4596 1.00000
77 -5.3883 1.00000
78 -5.3384 1.00000
79 -5.3040 1.00000
80 -5.2220 1.00000
81 -5.2055 1.00000
82 -5.1624 1.00000
83 -5.1580 1.00000
84 -5.1149 1.00000
85 -5.1085 1.00000
86 -5.0839 1.00000
87 -5.0156 1.00000
88 -5.0074 1.00000
89 -4.9874 1.00000
90 -4.9787 1.00000
91 -4.9468 1.00000
92 -4.9407 1.00000
93 -4.9263 1.00000
94 -4.9095 1.00000
95 -4.8947 1.00000
96 -4.8646 1.00000
97 -4.8156 1.00000
98 -4.8124 1.00000
99 -4.7571 1.00000
100 -4.7526 1.00000
101 -4.7113 1.00000
102 -4.7078 1.00000
103 -4.6887 1.00000
104 -4.6772 1.00000
105 -4.6753 1.00000
106 -4.6360 1.00000
107 -4.6316 1.00000
108 -4.5618 1.00000
109 -4.5561 1.00000
110 -4.5257 1.00000
111 -4.5215 1.00000
112 -4.4943 1.00000
113 -4.4848 1.00000
114 -4.4416 1.00000
115 -4.4387 1.00000
116 -4.4068 1.00000
117 -4.3068 1.00000
118 -4.3007 1.00000
119 -4.2984 1.00000
120 -4.2646 1.00000
121 -4.2586 1.00000
122 -4.2032 1.00000
123 -4.1858 1.00000
124 -4.1302 1.00000
125 -4.1076 1.00000
126 -4.1003 1.00000
127 -4.0978 1.00000
128 -4.0671 1.00000
129 -4.0615 1.00000
130 -4.0269 1.00000
131 -4.0062 1.00000
132 -3.9921 1.00000
133 -3.9892 1.00000
134 -3.9838 1.00000
135 -3.9674 1.00000
136 -3.9459 1.00000
137 -3.9196 1.00000
138 -3.9113 1.00000
139 -3.8917 1.00000
140 -3.8751 1.00000
141 -3.8679 1.00000
142 -3.8571 1.00000
143 -3.8237 1.00000
144 -3.8034 1.00000
145 -3.7807 1.00000
146 -3.7057 1.00000
147 -3.7027 1.00000
148 -3.6940 1.00000
149 -3.6888 1.00000
150 -3.6822 1.00000
151 -3.6731 1.00000
152 -3.6490 1.00000
153 -3.6334 1.00000
154 -3.6024 1.00000
155 -3.5935 1.00000
156 -3.5715 1.00000
157 -3.5591 1.00000
158 -3.5489 1.00000
159 -3.5327 1.00000
160 -3.5139 1.00000
161 -3.4841 1.00000
162 -3.4785 1.00000
163 -3.4739 1.00000
164 -3.4691 1.00000
165 -3.4599 1.00000
166 -3.4386 1.00000
167 -3.4277 1.00000
168 -3.4162 1.00000
169 -3.4030 1.00000
170 -3.3607 1.00000
171 -3.3554 1.00000
172 -3.3490 1.00000
173 -3.3268 1.00000
174 -3.3187 1.00000
175 -3.3154 1.00000
176 -3.3045 1.00000
177 -3.2927 1.00000
178 -3.2799 1.00000
179 -3.2748 1.00000
180 -3.2609 1.00000
181 -3.2439 1.00000
182 -3.2249 1.00000
183 -3.1983 1.00000
184 -3.1903 1.00000
185 -3.1754 1.00000
186 -3.1677 1.00000
187 -3.1592 1.00000
188 -3.1434 1.00000
189 -3.1382 1.00000
190 -3.1279 1.00000
191 -3.1213 1.00000
192 -3.1181 1.00000
193 -3.1153 1.00000
194 -3.0973 1.00000
195 -3.0871 1.00000
196 -3.0784 1.00000
197 -3.0752 1.00000
198 -3.0312 1.00000
199 -3.0133 1.00000
200 -2.9331 1.00000
201 -2.9151 1.00000
202 -2.9001 1.00000
203 -2.8527 1.00000
204 -2.8385 1.00000
205 -2.8239 1.00000
206 -2.8089 1.00000
207 -2.7985 1.00000
208 -2.7807 1.00000
209 -2.7345 1.00000
210 -2.7198 1.00000
211 -2.6979 1.00000
212 -2.6904 1.00000
213 -2.6692 1.00000
214 -2.6494 1.00000
215 -2.6236 1.00000
216 -2.5366 1.00000
217 -2.5280 1.00000
218 -2.5211 1.00000
219 -2.5181 1.00000
220 -2.5093 1.00000
221 -2.4707 1.00000
222 -2.3646 1.00000
223 -2.3620 1.00000
224 -2.3574 1.00000
225 -2.3550 1.00000
226 -2.3503 1.00000
227 -2.3465 1.00000
228 -2.3417 1.00000
229 -2.3306 1.00000
230 -2.3186 1.00000
231 -2.3175 1.00000
232 -2.2964 1.00000
233 -2.2785 1.00000
234 -2.2607 1.00000
235 -2.2538 1.00000
236 -2.2419 1.00000
237 -2.2300 1.00000
238 -2.1500 1.00000
239 -2.1459 1.00000
240 -2.1433 1.00000
241 -2.1367 1.00000
242 -2.0953 1.00000
243 -2.0838 1.00000
244 -2.0598 1.00000
245 -1.9966 1.00000
246 -1.9709 1.00000
247 -1.9475 1.00000
248 -1.9324 1.00000
249 -1.9141 1.00000
250 -1.8991 1.00000
251 -1.8802 1.00000
252 -1.8731 1.00000
253 -1.7930 1.00000
254 -1.7831 1.00000
255 -1.7662 1.00000
256 -1.7531 1.00000
257 -1.6919 1.00000
258 -1.6879 1.00000
259 -1.6072 1.00000
260 -1.5852 1.00000
261 -1.5824 1.00000
262 -1.5586 1.00000
263 -1.5509 1.00000
264 -1.5399 1.00000
265 -1.5387 1.00000
266 -1.4948 1.00000
267 -1.4819 1.00000
268 -1.4113 1.00000
269 -1.3966 1.00000
270 -1.3756 1.00000
271 -1.3724 1.00000
272 -1.3644 1.00000
273 -1.3539 1.00000
274 -1.3265 1.00000
275 -1.3155 1.00000
276 -1.2967 1.00000
277 -1.2910 1.00000
278 -1.2889 1.00000
279 -1.2841 1.00000
280 -1.2722 1.00000
281 -1.2520 1.00000
282 -1.2448 1.00000
283 -1.2286 1.00000
284 -1.2174 1.00000
285 -1.1884 1.00000
286 -1.1709 1.00000
287 -1.1590 1.00000
288 -1.1382 1.00000
289 -1.1287 1.00000
290 -1.0868 1.00000
291 -1.0809 1.00000
292 -1.0400 1.00000
293 -1.0222 1.00000
294 -1.0213 1.00000
295 -1.0128 1.00000
296 -1.0079 1.00000
297 -0.9857 1.00000
298 -0.8607 1.00000
299 -0.8543 1.00000
300 -0.8212 1.00000
301 -0.8065 1.00000
302 -0.7984 1.00000
303 -0.7922 1.00000
304 -0.7514 1.00000
305 -0.7447 1.00000
306 -0.7413 1.00000
307 -0.6896 1.00000
308 -0.6799 1.00000
309 -0.6652 1.00000
310 -0.6290 1.00000
311 -0.6190 1.00000
312 -0.6146 1.00000
313 -0.5990 1.00000
314 -0.5649 1.00000
315 -0.5529 1.00000
316 -0.5493 1.00000
317 -0.5085 1.00000
318 -0.4968 1.00000
319 -0.4958 1.00000
320 -0.4826 1.00000
321 -0.4387 1.00000
322 -0.4329 1.00000
323 -0.4030 1.00000
324 -0.3962 1.00000
325 -0.3751 1.00000
326 -0.3728 1.00000
327 -0.3670 1.00000
328 -0.3563 1.00001
329 -0.3527 1.00002
330 -0.3230 1.00048
331 -0.3151 1.00102
332 -0.3111 1.00146
333 -0.3053 1.00237
334 -0.3017 1.00315
335 -0.2923 1.00628
336 -0.2783 1.01471
337 -0.2017 0.71245
338 -0.1823 0.39347
339 -0.1772 0.31175
340 -0.1725 0.24055
341 -0.1248 -0.03507
342 -0.1191 -0.03207
343 -0.1133 -0.02734
344 -0.1077 -0.02218
345 -0.1056 -0.02020
346 -0.0985 -0.01429
347 -0.0729 -0.00253
348 -0.0710 -0.00216
349 0.0516 -0.00000
350 0.0808 -0.00000
351 0.0902 -0.00000
352 0.1191 -0.00000
353 0.1212 -0.00000
354 0.1474 -0.00000
355 0.1512 -0.00000
356 0.1616 -0.00000
357 0.3541 -0.00000
358 0.4676 -0.00000
359 0.4884 -0.00000
360 0.4907 -0.00000
361 0.5925 -0.00000
362 0.6195 -0.00000
363 0.6711 -0.00000
364 0.6810 -0.00000
365 0.7311 -0.00000
366 1.3008 0.00000
367 1.4173 0.00000
368 1.4300 0.00000
369 1.4984 0.00000
370 1.5850 0.00000
371 1.6338 0.00000
372 1.7100 0.00000
373 1.7742 0.00000
374 1.7966 0.00000
375 1.8046 0.00000
376 1.9251 0.00000
377 1.9934 0.00000
378 2.1227 0.00000
379 2.1374 0.00000
380 2.3091 0.00000
381 2.3175 0.00000
382 2.7792 0.00000
383 2.7951 0.00000
384 2.8142 0.00000
385 2.8505 0.00000
386 3.0259 0.00000
387 3.0945 0.00000
388 3.3432 0.00000
389 3.3447 0.00000
390 3.3710 0.00000
391 3.4037 0.00000
392 3.8031 0.00000
393 3.8308 0.00000
394 3.9926 0.00000
395 4.0046 0.00000
396 4.0721 0.00000
397 4.1197 0.00000
398 4.1431 0.00000
399 4.2721 0.00000
400 4.2887 0.00000
401 4.6289 0.00000
402 4.9141 0.00000
403 5.0609 0.00000
404 5.0783 0.00000
405 5.1060 0.00000
406 5.2559 0.00000
407 5.2904 0.00000
408 5.3893 0.00000
409 5.4439 0.00000
410 5.4603 0.00000
411 5.4943 0.00000
412 5.5303 0.00000
413 5.6134 0.00000
414 5.7602 0.00000
415 5.7799 0.00000
416 5.8216 0.00000
417 5.9022 0.00000
418 5.9585 0.00000
419 5.9774 0.00000
420 6.0057 0.00000
421 6.0107 0.00000
422 6.0134 0.00000
423 6.0280 0.00000
424 6.0428 0.00000
425 6.0913 0.00000
426 6.1209 0.00000
427 6.1904 0.00000
428 6.2696 0.00000
429 6.4145 0.00000
430 6.4665 0.00000
431 6.5271 0.00000
432 6.6350 0.00000
433 6.6846 0.00000
434 6.7177 0.00000
435 6.7627 0.00000
436 6.7908 0.00000
437 6.7987 0.00000
438 6.8355 0.00000
439 6.8800 0.00000
440 6.8949 0.00000
441 6.9724 0.00000
442 6.9881 0.00000
443 7.0224 0.00000
444 7.1475 0.00000
445 7.1576 0.00000
446 7.2341 0.00000
447 7.4475 0.00000
448 8.1394 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.5963 1.00000
2 -21.2664 1.00000
3 -20.8878 1.00000
4 -19.9718 1.00000
5 -11.8321 1.00000
6 -9.7641 1.00000
7 -9.5416 1.00000
8 -8.8660 1.00000
9 -8.7040 1.00000
10 -8.2545 1.00000
11 -8.2531 1.00000
12 -8.1857 1.00000
13 -7.5496 1.00000
14 -7.3643 1.00000
15 -7.3627 1.00000
16 -7.2397 1.00000
17 -7.1850 1.00000
18 -7.0637 1.00000
19 -7.0360 1.00000
20 -7.0317 1.00000
21 -7.0218 1.00000
22 -7.0169 1.00000
23 -6.8487 1.00000
24 -6.8461 1.00000
25 -6.7927 1.00000
26 -6.6953 1.00000
27 -6.6923 1.00000
28 -6.6884 1.00000
29 -6.6511 1.00000
30 -6.6240 1.00000
31 -6.6226 1.00000
32 -6.5488 1.00000
33 -6.5222 1.00000
34 -6.5182 1.00000
35 -6.4694 1.00000
36 -6.4100 1.00000
37 -6.4076 1.00000
38 -6.3873 1.00000
39 -6.3005 1.00000
40 -6.2924 1.00000
41 -6.2890 1.00000
42 -6.2642 1.00000
43 -6.2614 1.00000
44 -6.1553 1.00000
45 -6.1524 1.00000
46 -6.1350 1.00000
47 -6.0936 1.00000
48 -6.0577 1.00000
49 -6.0410 1.00000
50 -5.9765 1.00000
51 -5.9751 1.00000
52 -5.9590 1.00000
53 -5.9468 1.00000
54 -5.9329 1.00000
55 -5.9249 1.00000
56 -5.9056 1.00000
57 -5.8999 1.00000
58 -5.8896 1.00000
59 -5.8850 1.00000
60 -5.8848 1.00000
61 -5.8729 1.00000
62 -5.8722 1.00000
63 -5.8696 1.00000
64 -5.7965 1.00000
65 -5.7895 1.00000
66 -5.7208 1.00000
67 -5.7173 1.00000
68 -5.6563 1.00000
69 -5.6383 1.00000
70 -5.6204 1.00000
71 -5.5509 1.00000
72 -5.5402 1.00000
73 -5.5305 1.00000
74 -5.5280 1.00000
75 -5.4648 1.00000
76 -5.4623 1.00000
77 -5.3866 1.00000
78 -5.3354 1.00000
79 -5.3054 1.00000
80 -5.2265 1.00000
81 -5.2031 1.00000
82 -5.1634 1.00000
83 -5.1529 1.00000
84 -5.1103 1.00000
85 -5.1062 1.00000
86 -5.0922 1.00000
87 -5.0127 1.00000
88 -5.0029 1.00000
89 -4.9912 1.00000
90 -4.9774 1.00000
91 -4.9455 1.00000
92 -4.9433 1.00000
93 -4.9283 1.00000
94 -4.9076 1.00000
95 -4.9038 1.00000
96 -4.8626 1.00000
97 -4.8186 1.00000
98 -4.8118 1.00000
99 -4.7589 1.00000
100 -4.7494 1.00000
101 -4.7100 1.00000
102 -4.7067 1.00000
103 -4.6866 1.00000
104 -4.6778 1.00000
105 -4.6729 1.00000
106 -4.6400 1.00000
107 -4.6342 1.00000
108 -4.5609 1.00000
109 -4.5556 1.00000
110 -4.5292 1.00000
111 -4.5231 1.00000
112 -4.4944 1.00000
113 -4.4808 1.00000
114 -4.4421 1.00000
115 -4.4398 1.00000
116 -4.4056 1.00000
117 -4.3087 1.00000
118 -4.3039 1.00000
119 -4.3013 1.00000
120 -4.2643 1.00000
121 -4.2535 1.00000
122 -4.2037 1.00000
123 -4.1860 1.00000
124 -4.1325 1.00000
125 -4.1093 1.00000
126 -4.0964 1.00000
127 -4.0878 1.00000
128 -4.0696 1.00000
129 -4.0589 1.00000
130 -4.0125 1.00000
131 -3.9997 1.00000
132 -3.9910 1.00000
133 -3.9892 1.00000
134 -3.9758 1.00000
135 -3.9735 1.00000
136 -3.9287 1.00000
137 -3.9190 1.00000
138 -3.9129 1.00000
139 -3.8986 1.00000
140 -3.8837 1.00000
141 -3.8761 1.00000
142 -3.8674 1.00000
143 -3.8281 1.00000
144 -3.8061 1.00000
145 -3.7911 1.00000
146 -3.7062 1.00000
147 -3.6941 1.00000
148 -3.6920 1.00000
149 -3.6833 1.00000
150 -3.6781 1.00000
151 -3.6721 1.00000
152 -3.6481 1.00000
153 -3.6149 1.00000
154 -3.6020 1.00000
155 -3.5903 1.00000
156 -3.5708 1.00000
157 -3.5660 1.00000
158 -3.5413 1.00000
159 -3.5293 1.00000
160 -3.5224 1.00000
161 -3.4952 1.00000
162 -3.4880 1.00000
163 -3.4798 1.00000
164 -3.4747 1.00000
165 -3.4701 1.00000
166 -3.4438 1.00000
167 -3.4376 1.00000
168 -3.4213 1.00000
169 -3.4153 1.00000
170 -3.3653 1.00000
171 -3.3590 1.00000
172 -3.3427 1.00000
173 -3.3408 1.00000
174 -3.3310 1.00000
175 -3.3184 1.00000
176 -3.3101 1.00000
177 -3.3008 1.00000
178 -3.2845 1.00000
179 -3.2773 1.00000
180 -3.2702 1.00000
181 -3.2496 1.00000
182 -3.2134 1.00000
183 -3.2041 1.00000
184 -3.1953 1.00000
185 -3.1721 1.00000
186 -3.1647 1.00000
187 -3.1585 1.00000
188 -3.1398 1.00000
189 -3.1239 1.00000
190 -3.1200 1.00000
191 -3.1173 1.00000
192 -3.1051 1.00000
193 -3.0981 1.00000
194 -3.0925 1.00000
195 -3.0865 1.00000
196 -3.0807 1.00000
197 -3.0719 1.00000
198 -3.0168 1.00000
199 -3.0089 1.00000
200 -2.9269 1.00000
201 -2.9196 1.00000
202 -2.9083 1.00000
203 -2.8477 1.00000
204 -2.8258 1.00000
205 -2.8218 1.00000
206 -2.8120 1.00000
207 -2.8028 1.00000
208 -2.7727 1.00000
209 -2.7295 1.00000
210 -2.7073 1.00000
211 -2.7038 1.00000
212 -2.6918 1.00000
213 -2.6676 1.00000
214 -2.6621 1.00000
215 -2.6368 1.00000
216 -2.5373 1.00000
217 -2.5312 1.00000
218 -2.5233 1.00000
219 -2.5111 1.00000
220 -2.4980 1.00000
221 -2.4746 1.00000
222 -2.3644 1.00000
223 -2.3618 1.00000
224 -2.3599 1.00000
225 -2.3575 1.00000
226 -2.3502 1.00000
227 -2.3432 1.00000
228 -2.3374 1.00000
229 -2.3326 1.00000
230 -2.3279 1.00000
231 -2.3187 1.00000
232 -2.3007 1.00000
233 -2.2827 1.00000
234 -2.2528 1.00000
235 -2.2469 1.00000
236 -2.2415 1.00000
237 -2.2289 1.00000
238 -2.1579 1.00000
239 -2.1506 1.00000
240 -2.1360 1.00000
241 -2.1340 1.00000
242 -2.0948 1.00000
243 -2.0775 1.00000
244 -2.0670 1.00000
245 -1.9966 1.00000
246 -1.9748 1.00000
247 -1.9427 1.00000
248 -1.9379 1.00000
249 -1.9010 1.00000
250 -1.8921 1.00000
251 -1.8866 1.00000
252 -1.8736 1.00000
253 -1.7896 1.00000
254 -1.7835 1.00000
255 -1.7639 1.00000
256 -1.7541 1.00000
257 -1.6894 1.00000
258 -1.6874 1.00000
259 -1.5996 1.00000
260 -1.5907 1.00000
261 -1.5881 1.00000
262 -1.5587 1.00000
263 -1.5556 1.00000
264 -1.5398 1.00000
265 -1.5338 1.00000
266 -1.4958 1.00000
267 -1.4835 1.00000
268 -1.4098 1.00000
269 -1.3929 1.00000
270 -1.3802 1.00000
271 -1.3743 1.00000
272 -1.3693 1.00000
273 -1.3617 1.00000
274 -1.3187 1.00000
275 -1.3169 1.00000
276 -1.3000 1.00000
277 -1.2903 1.00000
278 -1.2870 1.00000
279 -1.2798 1.00000
280 -1.2748 1.00000
281 -1.2484 1.00000
282 -1.2435 1.00000
283 -1.2348 1.00000
284 -1.2140 1.00000
285 -1.1894 1.00000
286 -1.1748 1.00000
287 -1.1578 1.00000
288 -1.1380 1.00000
289 -1.1193 1.00000
290 -1.0840 1.00000
291 -1.0813 1.00000
292 -1.0358 1.00000
293 -1.0240 1.00000
294 -1.0201 1.00000
295 -1.0139 1.00000
296 -1.0067 1.00000
297 -0.9917 1.00000
298 -0.8590 1.00000
299 -0.8533 1.00000
300 -0.8318 1.00000
301 -0.8101 1.00000
302 -0.7998 1.00000
303 -0.7936 1.00000
304 -0.7570 1.00000
305 -0.7478 1.00000
306 -0.7359 1.00000
307 -0.6918 1.00000
308 -0.6812 1.00000
309 -0.6602 1.00000
310 -0.6308 1.00000
311 -0.6175 1.00000
312 -0.6159 1.00000
313 -0.5986 1.00000
314 -0.5654 1.00000
315 -0.5526 1.00000
316 -0.5497 1.00000
317 -0.5056 1.00000
318 -0.4992 1.00000
319 -0.4932 1.00000
320 -0.4881 1.00000
321 -0.4412 1.00000
322 -0.4323 1.00000
323 -0.3996 1.00000
324 -0.3977 1.00000
325 -0.3784 1.00000
326 -0.3743 1.00000
327 -0.3690 1.00000
328 -0.3612 1.00001
329 -0.3527 1.00002
330 -0.3209 1.00059
331 -0.3159 1.00095
332 -0.3076 1.00196
333 -0.3049 1.00244
334 -0.2931 1.00594
335 -0.2851 1.01003
336 -0.2766 1.01609
337 -0.1921 0.55786
338 -0.1768 0.30430
339 -0.1746 0.27162
340 -0.1666 0.16321
341 -0.1195 -0.03232
342 -0.1146 -0.02847
343 -0.1067 -0.02128
344 -0.1040 -0.01886
345 -0.1017 -0.01688
346 -0.1003 -0.01567
347 -0.0727 -0.00250
348 -0.0709 -0.00216
349 0.0619 -0.00000
350 0.0784 -0.00000
351 0.0898 -0.00000
352 0.1097 -0.00000
353 0.1103 -0.00000
354 0.1428 -0.00000
355 0.1450 -0.00000
356 0.1612 -0.00000
357 0.3524 -0.00000
358 0.4724 -0.00000
359 0.4887 -0.00000
360 0.4891 -0.00000
361 0.5883 -0.00000
362 0.6149 -0.00000
363 0.6712 -0.00000
364 0.6780 -0.00000
365 0.7329 -0.00000
366 1.2992 0.00000
367 1.4266 0.00000
368 1.4290 0.00000
369 1.4984 0.00000
370 1.5492 0.00000
371 1.6507 0.00000
372 1.7271 0.00000
373 1.7674 0.00000
374 1.7965 0.00000
375 1.7996 0.00000
376 1.9427 0.00000
377 1.9991 0.00000
378 2.1213 0.00000
379 2.1264 0.00000
380 2.3047 0.00000
381 2.3137 0.00000
382 2.7813 0.00000
383 2.7996 0.00000
384 2.8214 0.00000
385 2.8351 0.00000
386 3.0189 0.00000
387 3.0893 0.00000
388 3.3429 0.00000
389 3.3476 0.00000
390 3.3713 0.00000
391 3.3987 0.00000
392 3.8052 0.00000
393 3.8299 0.00000
394 3.9734 0.00000
395 4.0316 0.00000
396 4.0620 0.00000
397 4.1186 0.00000
398 4.1265 0.00000
399 4.2716 0.00000
400 4.2936 0.00000
401 4.6049 0.00000
402 4.9646 0.00000
403 5.0442 0.00000
404 5.0793 0.00000
405 5.1222 0.00000
406 5.2773 0.00000
407 5.2901 0.00000
408 5.3688 0.00000
409 5.4461 0.00000
410 5.4790 0.00000
411 5.4858 0.00000
412 5.5240 0.00000
413 5.6005 0.00000
414 5.7616 0.00000
415 5.7782 0.00000
416 5.8408 0.00000
417 5.8850 0.00000
418 5.9544 0.00000
419 5.9651 0.00000
420 5.9905 0.00000
421 6.0079 0.00000
422 6.0131 0.00000
423 6.0220 0.00000
424 6.0456 0.00000
425 6.0854 0.00000
426 6.1319 0.00000
427 6.1514 0.00000
428 6.2689 0.00000
429 6.4242 0.00000
430 6.5109 0.00000
431 6.5419 0.00000
432 6.6301 0.00000
433 6.6985 0.00000
434 6.7112 0.00000
435 6.7536 0.00000
436 6.7958 0.00000
437 6.8125 0.00000
438 6.8300 0.00000
439 6.8437 0.00000
440 6.8989 0.00000
441 6.9658 0.00000
442 6.9765 0.00000
443 7.0460 0.00000
444 7.0925 0.00000
445 7.1523 0.00000
446 7.2219 0.00000
447 7.2517 0.00000
448 7.6405 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5964 1.00000
2 -21.2665 1.00000
3 -20.8879 1.00000
4 -19.9718 1.00000
5 -11.8321 1.00000
6 -9.7621 1.00000
7 -9.0861 1.00000
8 -9.0780 1.00000
9 -9.0747 1.00000
10 -8.7043 1.00000
11 -7.7485 1.00000
12 -7.7397 1.00000
13 -7.7342 1.00000
14 -7.3834 1.00000
15 -7.3813 1.00000
16 -7.3792 1.00000
17 -7.1697 1.00000
18 -6.9206 1.00000
19 -6.9125 1.00000
20 -6.9081 1.00000
21 -6.9032 1.00000
22 -6.9012 1.00000
23 -6.8996 1.00000
24 -6.7288 1.00000
25 -6.6414 1.00000
26 -6.6255 1.00000
27 -6.6188 1.00000
28 -6.6094 1.00000
29 -6.6073 1.00000
30 -6.6046 1.00000
31 -6.5490 1.00000
32 -6.5466 1.00000
33 -6.5445 1.00000
34 -6.5438 1.00000
35 -6.5398 1.00000
36 -6.5381 1.00000
37 -6.4906 1.00000
38 -6.4055 1.00000
39 -6.4025 1.00000
40 -6.3957 1.00000
41 -6.3944 1.00000
42 -6.3902 1.00000
43 -6.3864 1.00000
44 -6.3473 1.00000
45 -6.3430 1.00000
46 -6.3385 1.00000
47 -6.1025 1.00000
48 -6.1014 1.00000
49 -6.0981 1.00000
50 -6.0970 1.00000
51 -6.0949 1.00000
52 -6.0933 1.00000
53 -5.9789 1.00000
54 -5.9724 1.00000
55 -5.9692 1.00000
56 -5.9253 1.00000
57 -5.9070 1.00000
58 -5.9020 1.00000
59 -5.8982 1.00000
60 -5.8957 1.00000
61 -5.8936 1.00000
62 -5.6488 1.00000
63 -5.6207 1.00000
64 -5.6168 1.00000
65 -5.6015 1.00000
66 -5.5994 1.00000
67 -5.5957 1.00000
68 -5.5931 1.00000
69 -5.5922 1.00000
70 -5.5849 1.00000
71 -5.5675 1.00000
72 -5.5573 1.00000
73 -5.5542 1.00000
74 -5.4815 1.00000
75 -5.4645 1.00000
76 -5.4580 1.00000
77 -5.4529 1.00000
78 -5.4512 1.00000
79 -5.4479 1.00000
80 -5.3670 1.00000
81 -5.3318 1.00000
82 -5.3292 1.00000
83 -5.2679 1.00000
84 -5.1165 1.00000
85 -5.1152 1.00000
86 -5.1028 1.00000
87 -5.0134 1.00000
88 -4.9856 1.00000
89 -4.9829 1.00000
90 -4.9771 1.00000
91 -4.9756 1.00000
92 -4.9697 1.00000
93 -4.9581 1.00000
94 -4.9536 1.00000
95 -4.9494 1.00000
96 -4.9425 1.00000
97 -4.9257 1.00000
98 -4.8828 1.00000
99 -4.8331 1.00000
100 -4.8326 1.00000
101 -4.8303 1.00000
102 -4.7218 1.00000
103 -4.6476 1.00000
104 -4.6435 1.00000
105 -4.6318 1.00000
106 -4.6281 1.00000
107 -4.6247 1.00000
108 -4.6160 1.00000
109 -4.6085 1.00000
110 -4.4902 1.00000
111 -4.4859 1.00000
112 -4.4826 1.00000
113 -4.3749 1.00000
114 -4.3687 1.00000
115 -4.3618 1.00000
116 -4.2756 1.00000
117 -4.2670 1.00000
118 -4.2598 1.00000
119 -4.2585 1.00000
120 -4.2519 1.00000
121 -4.2483 1.00000
122 -4.2444 1.00000
123 -4.2409 1.00000
124 -4.2368 1.00000
125 -4.2330 1.00000
126 -4.2320 1.00000
127 -4.2208 1.00000
128 -4.0663 1.00000
129 -3.9646 1.00000
130 -3.9623 1.00000
131 -3.9528 1.00000
132 -3.9396 1.00000
133 -3.9266 1.00000
134 -3.9232 1.00000
135 -3.9195 1.00000
136 -3.9142 1.00000
137 -3.8710 1.00000
138 -3.8647 1.00000
139 -3.8530 1.00000
140 -3.8001 1.00000
141 -3.7937 1.00000
142 -3.7899 1.00000
143 -3.7787 1.00000
144 -3.7744 1.00000
145 -3.7642 1.00000
146 -3.7195 1.00000
147 -3.6893 1.00000
148 -3.6814 1.00000
149 -3.6772 1.00000
150 -3.6733 1.00000
151 -3.6711 1.00000
152 -3.6668 1.00000
153 -3.6602 1.00000
154 -3.6459 1.00000
155 -3.6223 1.00000
156 -3.6096 1.00000
157 -3.6049 1.00000
158 -3.5984 1.00000
159 -3.5904 1.00000
160 -3.5738 1.00000
161 -3.5583 1.00000
162 -3.5347 1.00000
163 -3.5253 1.00000
164 -3.4929 1.00000
165 -3.4723 1.00000
166 -3.4662 1.00000
167 -3.4232 1.00000
168 -3.3971 1.00000
169 -3.3954 1.00000
170 -3.3922 1.00000
171 -3.3866 1.00000
172 -3.3818 1.00000
173 -3.3751 1.00000
174 -3.3732 1.00000
175 -3.3708 1.00000
176 -3.3534 1.00000
177 -3.3400 1.00000
178 -3.3330 1.00000
179 -3.3141 1.00000
180 -3.3020 1.00000
181 -3.2976 1.00000
182 -3.2896 1.00000
183 -3.2536 1.00000
184 -3.2469 1.00000
185 -3.2406 1.00000
186 -3.2321 1.00000
187 -3.2155 1.00000
188 -3.2013 1.00000
189 -3.1924 1.00000
190 -3.1467 1.00000
191 -3.1350 1.00000
192 -3.0853 1.00000
193 -3.0696 1.00000
194 -3.0655 1.00000
195 -3.0608 1.00000
196 -3.0486 1.00000
197 -2.9648 1.00000
198 -2.9563 1.00000
199 -2.9503 1.00000
200 -2.9393 1.00000
201 -2.9294 1.00000
202 -2.9195 1.00000
203 -2.8829 1.00000
204 -2.8770 1.00000
205 -2.8289 1.00000
206 -2.7898 1.00000
207 -2.7686 1.00000
208 -2.7647 1.00000
209 -2.7160 1.00000
210 -2.6693 1.00000
211 -2.6625 1.00000
212 -2.6532 1.00000
213 -2.6440 1.00000
214 -2.4015 1.00000
215 -2.3945 1.00000
216 -2.3804 1.00000
217 -2.3165 1.00000
218 -2.3087 1.00000
219 -2.3066 1.00000
220 -2.3021 1.00000
221 -2.3006 1.00000
222 -2.2986 1.00000
223 -2.2726 1.00000
224 -2.2679 1.00000
225 -2.2614 1.00000
226 -2.2187 1.00000
227 -2.2143 1.00000
228 -2.2050 1.00000
229 -2.1994 1.00000
230 -2.1675 1.00000
231 -2.1569 1.00000
232 -2.1519 1.00000
233 -2.1479 1.00000
234 -2.1458 1.00000
235 -2.1424 1.00000
236 -2.1277 1.00000
237 -2.1204 1.00000
238 -2.1075 1.00000
239 -2.0379 1.00000
240 -2.0326 1.00000
241 -2.0267 1.00000
242 -2.0226 1.00000
243 -2.0161 1.00000
244 -2.0121 1.00000
245 -1.9977 1.00000
246 -1.9831 1.00000
247 -1.9200 1.00000
248 -1.8921 1.00000
249 -1.8887 1.00000
250 -1.8805 1.00000
251 -1.8749 1.00000
252 -1.8697 1.00000
253 -1.8589 1.00000
254 -1.8543 1.00000
255 -1.8464 1.00000
256 -1.8311 1.00000
257 -1.8259 1.00000
258 -1.7932 1.00000
259 -1.7884 1.00000
260 -1.7852 1.00000
261 -1.7584 1.00000
262 -1.5641 1.00000
263 -1.5469 1.00000
264 -1.4919 1.00000
265 -1.4467 1.00000
266 -1.4361 1.00000
267 -1.4278 1.00000
268 -1.3859 1.00000
269 -1.3841 1.00000
270 -1.3789 1.00000
271 -1.3747 1.00000
272 -1.3724 1.00000
273 -1.3568 1.00000
274 -1.2772 1.00000
275 -1.2715 1.00000
276 -1.2602 1.00000
277 -1.1762 1.00000
278 -1.1705 1.00000
279 -1.1683 1.00000
280 -1.1646 1.00000
281 -1.1625 1.00000
282 -1.1602 1.00000
283 -1.1496 1.00000
284 -1.1337 1.00000
285 -1.1093 1.00000
286 -1.0407 1.00000
287 -1.0348 1.00000
288 -1.0178 1.00000
289 -1.0114 1.00000
290 -1.0087 1.00000
291 -1.0039 1.00000
292 -1.0023 1.00000
293 -0.9954 1.00000
294 -0.9925 1.00000
295 -0.9881 1.00000
296 -0.9818 1.00000
297 -0.9703 1.00000
298 -0.9659 1.00000
299 -0.9607 1.00000
300 -0.9547 1.00000
301 -0.8991 1.00000
302 -0.8903 1.00000
303 -0.8534 1.00000
304 -0.8033 1.00000
305 -0.7156 1.00000
306 -0.7091 1.00000
307 -0.7069 1.00000
308 -0.7002 1.00000
309 -0.6946 1.00000
310 -0.6868 1.00000
311 -0.5992 1.00000
312 -0.5947 1.00000
313 -0.5914 1.00000
314 -0.5225 1.00000
315 -0.5187 1.00000
316 -0.5164 1.00000
317 -0.5160 1.00000
318 -0.5101 1.00000
319 -0.4996 1.00000
320 -0.4867 1.00000
321 -0.4807 1.00000
322 -0.4748 1.00000
323 -0.4275 1.00000
324 -0.4172 1.00000
325 -0.4164 1.00000
326 -0.4130 1.00000
327 -0.4113 1.00000
328 -0.4103 1.00000
329 -0.3728 1.00000
330 -0.3677 1.00000
331 -0.3653 1.00000
332 -0.3610 1.00001
333 -0.3567 1.00001
334 -0.3566 1.00001
335 -0.3498 1.00003
336 -0.3472 1.00003
337 -0.3427 1.00006
338 -0.3403 1.00008
339 -0.3348 1.00014
340 -0.3211 1.00058
341 -0.3151 1.00102
342 -0.2964 1.00471
343 -0.2592 1.03143
344 -0.0784 -0.00389
345 -0.0744 -0.00286
346 -0.0694 -0.00189
347 -0.0660 -0.00141
348 -0.0605 -0.00086
349 -0.0560 -0.00057
350 -0.0244 -0.00002
351 -0.0192 -0.00001
352 -0.0166 -0.00001
353 0.2649 -0.00000
354 0.2661 -0.00000
355 0.2734 -0.00000
356 0.2764 -0.00000
357 0.2788 -0.00000
358 0.2816 -0.00000
359 0.4939 -0.00000
360 0.4973 -0.00000
361 0.5030 -0.00000
362 0.5063 -0.00000
363 0.5085 -0.00000
364 0.5112 -0.00000
365 0.6127 -0.00000
366 0.6340 -0.00000
367 0.6561 -0.00000
368 1.0329 -0.00000
369 1.0554 -0.00000
370 1.1235 -0.00000
371 1.4513 0.00000
372 1.5384 0.00000
373 1.5465 0.00000
374 1.5507 0.00000
375 1.5671 0.00000
376 1.6227 0.00000
377 1.8002 0.00000
378 2.5935 0.00000
379 2.6061 0.00000
380 2.6499 0.00000
381 2.7185 0.00000
382 2.7496 0.00000
383 2.8079 0.00000
384 3.1145 0.00000
385 3.1177 0.00000
386 3.1237 0.00000
387 3.5865 0.00000
388 3.5937 0.00000
389 3.5998 0.00000
390 3.7730 0.00000
391 3.8209 0.00000
392 3.8340 0.00000
393 3.8456 0.00000
394 3.8737 0.00000
395 3.8939 0.00000
396 4.0541 0.00000
397 4.0625 0.00000
398 4.0873 0.00000
399 4.4569 0.00000
400 4.4652 0.00000
401 4.4819 0.00000
402 4.5806 0.00000
403 4.7163 0.00000
404 4.7616 0.00000
405 4.7703 0.00000
406 4.9972 0.00000
407 5.1409 0.00000
408 5.3072 0.00000
409 5.3828 0.00000
410 5.4184 0.00000
411 5.4534 0.00000
412 5.5252 0.00000
413 5.7018 0.00000
414 5.7616 0.00000
415 5.8022 0.00000
416 5.8224 0.00000
417 5.8827 0.00000
418 5.9119 0.00000
419 5.9411 0.00000
420 6.0315 0.00000
421 6.0672 0.00000
422 6.0730 0.00000
423 6.1101 0.00000
424 6.2469 0.00000
425 6.3137 0.00000
426 6.4152 0.00000
427 6.4419 0.00000
428 6.4642 0.00000
429 6.4844 0.00000
430 6.4919 0.00000
431 6.5159 0.00000
432 6.5416 0.00000
433 6.5738 0.00000
434 6.6343 0.00000
435 6.6629 0.00000
436 6.6805 0.00000
437 6.7527 0.00000
438 6.8782 0.00000
439 6.9783 0.00000
440 7.0072 0.00000
441 7.0366 0.00000
442 7.3082 0.00000
443 7.3401 0.00000
444 7.4426 0.00000
445 7.5196 0.00000
446 7.6051 0.00000
447 7.6569 0.00000
448 8.1612 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
-6.681 0.000 0.000 -0.012 -0.000 -6.778 0.000 0.000
0.000 -6.563 -0.001 0.000 -0.011 0.000 -6.663 -0.001
0.000 -0.001 -6.555 0.000 0.000 0.000 -0.001 -6.656
-0.012 0.000 0.000 -6.564 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.681 -0.000 -0.010 0.000
-6.778 0.000 0.000 -0.012 -0.000 -6.860 0.000 0.000
0.000 -6.663 -0.001 0.000 -0.010 0.000 -6.748 -0.001
0.000 -0.001 -6.656 0.000 0.000 0.000 -0.001 -6.741
-0.012 0.000 0.000 -6.665 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.778 -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
-6.681 0.000 0.000 -0.012 -0.000 -6.778 0.000 0.000
0.000 -6.563 -0.001 0.000 -0.011 0.000 -6.663 -0.001
0.000 -0.001 -6.555 0.000 0.000 0.000 -0.001 -6.656
-0.012 0.000 0.000 -6.564 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.681 -0.000 -0.010 0.000
-6.778 0.000 0.000 -0.012 -0.000 -6.860 0.000 0.000
0.000 -6.663 -0.001 0.000 -0.010 0.000 -6.748 -0.001
0.000 -0.001 -6.656 0.000 0.000 0.000 -0.001 -6.741
-0.012 0.000 0.000 -6.665 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.778 -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 -0.003 0.049 0.001 0.001 -0.000 0.000 -0.000 -0.051 0.000
-0.002 4.048 -0.013 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 -0.013 4.326 0.009 -0.011 -0.003 0.007 -2.749 -0.005 0.008 0.859 -0.142 0.000 -0.324 -0.000 0.000
-0.229 0.002 0.009 4.014 0.001 0.057 0.000 -0.005 -2.213 0.000 0.004 -0.001 0.000 0.000 -0.265 -0.000
-0.001 -0.221 -0.011 0.001 3.146 0.001 0.045 0.008 -0.000 -2.115 -0.004 0.000 -0.050 0.001 0.001 0.003
-2.112 0.001 -0.003 0.057 0.001 2.710 -0.001 0.002 0.072 -0.000 -0.002 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 -0.002 0.074 0.007 -0.001 0.250 0.001 0.000 -0.017
-0.003 0.006 -2.749 -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 -2.213 -0.000 0.072 -0.002 0.003 2.240 -0.001 -0.003 0.001 -0.000 -0.001 0.251 0.000
0.001 0.053 0.008 0.000 -2.115 -0.000 0.074 -0.005 -0.001 2.715 0.004 0.000 0.049 -0.001 -0.001 -0.003
0.001 -0.009 0.859 0.004 -0.004 -0.002 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 0.001 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.264 0.000 0.000 -0.050 -0.001 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 0.001 0.378 -0.001 -0.001 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) -37.71769
E6 (eV) : -19.9424
E8 (eV) : -17.7753
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389282.66328388699.82627************ -360.40038 -193.85837 -40.16081
Hartree399561.54804399109.07207************ -263.18487 -167.97002 11.83530
E(xc) -2990.97567 -2991.24465 -3009.54183 -0.41940 -0.29138 -0.21680
Local ************************806958.12802 609.10495 357.86614 20.22142
n-local 308.56822 303.70622 240.82097 1.80733 3.14697 0.50287
augment 3336.03584 3337.69093 3449.98604 0.09823 -0.99097 -0.32741
Kinetic 9862.93846 9871.43767 10150.31830 12.78578 1.90038 8.15635
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69179 -39.62293 -26.74931 0.02301 0.01729 -0.01755
-------------------------------------------------------------------------------------
Total -66.08097 -65.39571 -1.18524 -0.18537 -0.17997 -0.00664
in kB -34.23371 -33.87871 -0.61402 -0.09603 -0.09323 -0.00344
external pressure = -22.91 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.776E+00 -.988E-01 0.287E+04 0.761E+00 0.126E+00 -.287E+04 0.173E-01 -.275E-01 -.103E+01 -.302E-04 -.347E-03 -.349E-02
0.281E+00 -.796E+00 0.287E+04 -.270E+00 0.785E+00 -.287E+04 -.916E-02 0.868E-02 -.101E+01 -.124E-03 0.307E-03 -.347E-02
-.121E+00 -.921E+00 0.288E+04 0.145E+00 0.934E+00 -.287E+04 -.232E-01 -.126E-01 -.103E+01 -.145E-03 -.333E-03 -.328E-02
0.112E+01 -.201E+01 0.287E+04 -.111E+01 0.201E+01 -.287E+04 -.659E-02 0.589E-04 -.103E+01 -.821E-04 0.248E-03 -.336E-02
0.953E+00 0.162E+01 0.287E+04 -.962E+00 -.159E+01 -.287E+04 0.110E-01 -.260E-01 -.104E+01 -.508E-04 -.370E-03 -.315E-02
0.544E+00 0.136E+01 0.287E+04 -.534E+00 -.134E+01 -.287E+04 -.882E-02 -.206E-01 -.108E+01 -.880E-04 0.248E-03 -.322E-02
-.936E+00 0.233E+01 0.287E+04 0.942E+00 -.230E+01 -.287E+04 -.424E-02 -.334E-01 -.105E+01 -.940E-04 -.397E-03 -.310E-02
0.169E+01 0.902E+00 0.287E+04 -.168E+01 -.895E+00 -.287E+04 -.124E-01 -.652E-02 -.105E+01 -.579E-04 0.258E-03 -.312E-02
-.288E-01 -.211E+01 0.287E+04 0.318E-01 0.211E+01 -.287E+04 -.865E-03 -.281E-02 -.102E+01 0.476E-04 0.328E-03 -.346E-02
0.155E+00 -.149E+01 0.288E+04 -.180E+00 0.151E+01 -.287E+04 0.282E-01 -.159E-01 -.102E+01 0.112E-03 -.214E-03 -.338E-02
-.145E+01 -.814E+00 0.287E+04 0.143E+01 0.806E+00 -.287E+04 0.202E-01 0.671E-02 -.100E+01 0.159E-03 0.360E-03 -.356E-02
0.620E+00 -.207E+01 0.288E+04 -.613E+00 0.208E+01 -.288E+04 -.446E-02 -.143E-01 -.102E+01 0.638E-04 -.219E-03 -.321E-02
-.162E+01 0.161E+01 0.287E+04 0.162E+01 -.161E+01 -.287E+04 0.434E-02 -.158E-02 -.107E+01 0.769E-04 0.322E-03 -.320E-02
-.850E+00 0.160E+01 0.288E+04 0.863E+00 -.158E+01 -.288E+04 -.121E-01 -.251E-01 -.104E+01 0.609E-04 -.286E-03 -.303E-02
-.620E+00 0.129E+01 0.287E+04 0.619E+00 -.130E+01 -.287E+04 0.148E-02 0.836E-02 -.993E+00 0.694E-04 0.393E-03 -.319E-02
0.964E+00 0.843E+00 0.288E+04 -.970E+00 -.824E+00 -.288E+04 0.710E-02 -.201E-01 -.103E+01 0.833E-04 -.291E-03 -.305E-02
0.403E+00 -.205E+01 0.106E+04 -.407E+00 0.206E+01 -.106E+04 0.646E-02 -.125E-01 -.374E+00 0.147E-03 -.245E-03 -.116E-01
-.201E+01 0.327E+00 0.107E+04 0.202E+01 -.305E+00 -.107E+04 -.571E-02 -.229E-01 -.420E+00 -.152E-03 -.745E-03 -.115E-01
-.258E+01 -.270E+01 0.107E+04 0.259E+01 0.273E+01 -.107E+04 -.385E-02 -.340E-01 -.370E+00 -.375E-03 -.294E-03 -.114E-01
0.408E+01 0.622E+00 0.107E+04 -.407E+01 -.586E+00 -.107E+04 -.148E-01 -.357E-01 -.337E+00 0.153E-03 -.650E-03 -.115E-01
-.175E+00 0.165E+01 0.106E+04 0.175E+00 -.165E+01 -.106E+04 0.210E-02 0.647E-02 -.391E+00 -.106E-03 0.744E-03 -.115E-01
0.321E+01 0.424E+01 0.107E+04 -.317E+01 -.424E+01 -.107E+04 -.492E-01 -.284E-02 -.405E+00 -.274E-04 0.247E-03 -.114E-01
0.534E+00 -.141E+01 0.107E+04 -.515E+00 0.143E+01 -.107E+04 -.205E-01 -.237E-01 -.351E+00 -.106E-03 0.504E-03 -.115E-01
0.145E+01 0.244E+01 0.106E+04 -.139E+01 -.243E+01 -.106E+04 -.689E-01 -.566E-02 -.441E+00 0.289E-04 0.189E-03 -.115E-01
-.381E+01 0.202E+00 0.108E+04 0.378E+01 -.158E+00 -.108E+04 0.256E-01 -.440E-01 -.395E+00 -.193E-03 -.532E-03 -.113E-01
-.593E+00 -.597E+01 0.107E+04 0.598E+00 0.596E+01 -.107E+04 -.313E-02 0.307E-02 -.355E+00 -.216E-04 -.336E-03 -.114E-01
0.166E+01 0.564E+00 0.108E+04 -.166E+01 -.564E+00 -.108E+04 0.530E-02 -.416E-03 -.321E+00 0.191E-03 -.437E-03 -.114E-01
0.268E+01 -.533E+01 0.107E+04 -.268E+01 0.533E+01 -.107E+04 0.498E-02 0.796E-02 -.358E+00 0.250E-03 -.250E-03 -.117E-01
-.317E+01 0.392E+01 0.106E+04 0.315E+01 -.392E+01 -.106E+04 0.125E-01 -.120E-02 -.408E+00 -.703E-04 0.330E-03 -.116E-01
-.336E+00 0.769E+00 0.106E+04 0.321E+00 -.789E+00 -.106E+04 0.173E-01 0.199E-01 -.426E+00 0.135E-03 0.626E-03 -.118E-01
-.105E+01 0.557E+01 0.107E+04 0.100E+01 -.558E+01 -.107E+04 0.447E-01 0.630E-02 -.410E+00 0.692E-04 0.432E-03 -.115E-01
0.901E-01 -.266E+01 0.105E+04 -.873E-01 0.257E+01 -.105E+04 -.418E-02 0.921E-01 -.507E+00 0.765E-04 0.414E-03 -.118E-01
0.999E+01 0.174E+02 -.742E+03 -.996E+01 -.174E+02 0.742E+03 -.288E-01 0.924E-02 0.315E+00 0.122E-03 0.127E-04 -.117E-01
0.154E+02 -.558E+01 -.735E+03 -.154E+02 0.558E+01 0.735E+03 0.128E-01 -.216E-02 0.368E+00 0.297E-03 -.569E-03 -.117E-01
0.102E+02 0.961E+01 -.767E+03 -.103E+02 -.961E+01 0.766E+03 0.339E-01 -.899E-02 0.376E+00 0.340E-04 -.209E-03 -.117E-01
0.233E+01 -.361E+01 -.764E+03 -.235E+01 0.358E+01 0.764E+03 0.267E-01 0.273E-01 0.415E+00 -.122E-03 -.689E-03 -.115E-01
0.262E+01 0.145E+02 -.778E+03 -.260E+01 -.145E+02 0.778E+03 -.218E-01 0.136E-01 0.373E+00 -.134E-03 0.708E-03 -.114E-01
-.381E+01 -.546E+01 -.780E+03 0.380E+01 0.545E+01 0.780E+03 0.253E-02 0.726E-02 0.402E+00 -.323E-03 0.109E-03 -.111E-01
0.326E+01 0.639E+01 -.781E+03 -.326E+01 -.642E+01 0.781E+03 0.106E-02 0.276E-01 0.384E+00 -.108E-03 0.486E-03 -.114E-01
0.672E+01 -.595E+01 -.774E+03 -.671E+01 0.601E+01 0.774E+03 -.151E-01 -.615E-01 0.393E+00 0.442E-04 0.394E-04 -.115E-01
-.160E+02 -.802E+01 -.745E+03 0.160E+02 0.801E+01 0.745E+03 -.130E-01 0.218E-01 0.429E+00 -.395E-03 -.578E-03 -.112E-01
-.930E+01 0.145E+02 -.741E+03 0.938E+01 -.145E+02 0.740E+03 -.855E-01 0.918E-02 0.429E+00 -.422E-04 0.272E-03 -.115E-01
-.226E+01 -.972E+01 -.720E+03 0.225E+01 0.975E+01 0.720E+03 0.162E-01 -.172E-01 0.300E+00 0.217E-03 -.452E-03 -.115E-01
-.102E+02 0.591E+01 -.771E+03 0.102E+02 -.598E+01 0.771E+03 0.133E-02 0.706E-01 0.409E+00 -.116E-03 0.712E-04 -.116E-01
-.632E+01 -.157E+02 -.756E+03 0.632E+01 0.158E+02 0.755E+03 0.238E-02 -.860E-01 0.465E+00 -.748E-04 -.137E-03 -.113E-01
-.173E+01 -.144E+01 -.786E+03 0.171E+01 0.144E+01 0.786E+03 0.209E-01 -.843E-03 0.378E+00 0.270E-03 0.466E-03 -.116E-01
0.376E+01 -.195E+02 -.775E+03 -.376E+01 0.194E+02 0.774E+03 -.129E-04 0.958E-01 0.214E+00 0.355E-03 -.243E-03 -.115E-01
-.405E+01 0.669E+01 -.783E+03 0.407E+01 -.668E+01 0.783E+03 -.150E-01 -.627E-02 0.376E+00 -.295E-04 0.708E-03 -.116E-01
0.141E+02 0.588E+02 -.242E+04 -.141E+02 -.593E+02 0.242E+04 -.167E-02 0.532E+00 0.158E+01 0.285E-03 0.531E-04 -.351E-02
0.282E+02 0.604E+02 -.260E+04 -.281E+02 -.606E+02 0.260E+04 -.274E-01 0.155E+00 0.975E+00 -.135E-04 0.263E-03 -.333E-02
0.704E+02 0.549E+02 -.251E+04 -.709E+02 -.558E+02 0.250E+04 0.441E+00 0.812E+00 0.215E+01 0.214E-03 -.313E-03 -.354E-02
-.122E+02 0.684E+02 -.258E+04 0.122E+02 -.684E+02 0.258E+04 -.284E-01 0.432E-01 0.905E+00 -.143E-03 0.639E-03 -.321E-02
0.236E+02 -.838E+02 -.246E+04 -.233E+02 0.846E+02 0.246E+04 -.329E+00 -.807E+00 0.230E+01 0.549E-03 -.397E-03 -.325E-02
0.110E+02 -.239E+02 -.262E+04 -.110E+02 0.239E+02 0.262E+04 0.603E-01 -.796E-01 0.884E+00 0.652E-04 0.144E-03 -.305E-02
0.517E+02 -.266E+02 -.257E+04 -.521E+02 0.269E+02 0.257E+04 0.383E+00 -.227E+00 0.118E+01 -.780E-04 -.294E-03 -.327E-02
0.869E+01 0.861E+01 -.264E+04 -.871E+01 -.857E+01 0.264E+04 0.210E-01 -.446E-01 0.970E+00 -.285E-03 0.251E-03 -.306E-02
0.125E+02 0.174E+02 -.264E+04 -.125E+02 -.175E+02 0.264E+04 0.392E-01 0.109E+00 0.971E+00 0.167E-03 0.102E-03 -.339E-02
-.257E+01 0.125E+02 -.262E+04 0.247E+01 -.125E+02 0.262E+04 0.971E-01 0.127E-01 0.982E+00 -.260E-03 -.208E-03 -.340E-02
-.289E+02 0.195E+02 -.263E+04 0.289E+02 -.195E+02 0.263E+04 0.254E-01 0.205E-01 0.952E+00 -.116E-04 0.519E-03 -.328E-02
-.818E+02 0.242E+02 -.252E+04 0.819E+02 -.243E+02 0.252E+04 -.122E+00 0.895E-01 0.673E+00 -.249E-03 0.798E-04 -.334E-02
-.127E+02 -.234E+02 -.263E+04 0.127E+02 0.235E+02 0.263E+04 -.318E-01 -.494E-01 0.946E+00 -.176E-03 -.286E-05 -.322E-02
-.442E+02 -.867E+02 -.247E+04 0.446E+02 0.868E+02 0.247E+04 -.423E+00 -.273E-01 0.216E+00 -.250E-04 -.355E-03 -.339E-02
-.662E+01 -.527E+02 -.262E+04 0.668E+01 0.528E+02 0.262E+04 -.594E-01 -.130E+00 0.941E+00 0.394E-03 -.169E-03 -.317E-02
-.375E+02 -.296E+02 -.261E+04 0.375E+02 0.296E+02 0.261E+04 -.297E-01 -.261E-01 0.910E+00 -.463E-03 -.312E-03 -.308E-02
-.200E+02 0.268E+02 -.227E+03 0.196E+02 -.265E+02 0.222E+03 0.728E+00 -.139E+01 0.451E+01 -.207E-05 0.191E-05 0.321E-03
-.602E+02 -.487E+02 -.256E+03 0.656E+02 0.527E+02 0.251E+03 -.450E+01 -.317E+01 0.521E+01 -.309E-05 -.276E-04 0.273E-03
-.311E+02 0.314E+02 -.319E+03 0.380E+02 -.349E+02 0.323E+03 -.676E+01 0.357E+01 -.307E+01 0.596E-04 -.323E-04 0.344E-03
0.235E+02 -.906E+02 -.335E+03 -.242E+02 0.985E+02 0.338E+03 0.564E+00 -.773E+01 -.309E+01 0.222E-04 0.116E-04 0.357E-03
-.246E+02 -.127E+03 -.168E+04 -.258E+01 0.119E+03 0.169E+04 0.258E+02 0.697E+01 -.389E+01 0.788E-04 -.771E-04 0.185E-02
0.166E+03 -.649E+01 -.182E+04 -.196E+03 -.147E+02 0.179E+04 0.298E+02 0.212E+02 0.253E+02 0.176E-03 -.170E-03 0.208E-02
-.198E+03 0.277E+03 -.166E+04 0.219E+03 -.315E+03 0.167E+04 -.210E+02 0.378E+02 -.738E+01 -.332E-04 0.988E-05 0.193E-02
0.261E+03 0.337E+02 -.166E+04 -.311E+03 -.401E+02 0.167E+04 0.494E+02 0.620E+01 -.107E+02 0.173E-04 -.662E-04 0.203E-02
-.183E+03 -.151E+03 -.173E+04 0.186E+03 0.160E+03 0.175E+04 -.223E+01 -.887E+01 -.133E+02 0.228E-04 -.531E-04 0.195E-02
-----------------------------------------------------------------------------------------------
-.717E+02 -.549E+02 0.606E+01 -.227E-12 0.597E-12 -.230E-10 0.717E+02 0.549E+02 -.561E+01 0.303E-03 -.403E-03 -.462E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00208 6.36544 0.01823 0.001849 -0.001052 -0.008053
9.61884 8.76639 0.01602 0.002124 -0.001668 -0.004659
8.23241 6.36659 0.01696 0.001402 -0.000449 -0.009253
6.84463 8.76664 0.02533 0.000819 -0.001804 -0.006026
12.38745 3.96438 0.01966 0.001904 -0.000252 -0.005934
11.00383 1.56234 0.03031 0.001365 -0.000242 -0.003627
9.61790 3.96418 0.02030 0.001444 -0.000346 -0.008610
2.68876 1.56537 0.01955 0.001139 0.000765 -0.008242
15.16063 8.76613 0.03103 0.002104 -0.001070 -0.004291
13.77257 6.36714 0.01602 0.003069 -0.000867 -0.004855
12.38768 8.76582 0.02335 0.002454 -0.000830 -0.004390
5.45945 6.36630 0.01477 0.002164 0.000308 -0.007182
8.23119 1.56260 0.02569 0.001913 -0.000571 -0.005818
6.84682 3.96368 0.01830 0.001132 -0.000301 -0.012205
5.45997 1.56283 0.02350 0.001138 -0.000752 -0.009609
4.07344 3.96408 0.01352 0.000904 -0.000708 -0.010821
12.38800 7.16078 2.31591 0.002156 -0.000520 -0.007969
11.00325 4.75746 2.31483 0.000217 -0.001030 -0.012002
9.61828 7.16401 2.31161 -0.001349 -0.003246 -0.005545
13.77447 4.76009 2.30635 -0.000580 -0.000508 -0.007995
11.00336 9.56115 2.32213 0.001328 0.001070 -0.007765
4.07614 2.36112 2.31562 -0.002569 -0.000606 -0.011912
8.23383 9.56579 2.31268 -0.001429 -0.001203 -0.009703
12.39235 2.35779 2.32063 -0.006519 0.003145 -0.004593
8.23102 4.76029 2.30983 -0.001503 -0.000277 -0.009170
6.84356 7.16069 2.31295 0.001865 -0.000521 -0.004862
5.45811 4.75934 2.30424 -0.001493 -0.000734 -0.015998
15.16062 7.15888 2.31640 0.000547 0.000915 -0.004022
9.61867 2.35619 2.32068 -0.000401 0.002438 -0.008443
13.77374 9.56040 2.32558 0.001879 -0.000130 -0.006615
6.84541 2.35878 2.31842 0.001507 0.000579 -0.011564
16.54712 9.55456 2.33379 -0.001250 -0.000575 -0.006353
5.45960 3.15140 4.56660 -0.000569 -0.001091 -0.013157
4.06866 5.55286 4.55354 -0.000610 -0.000365 -0.001456
2.68250 3.15210 4.57046 -0.007774 -0.001344 -0.014308
12.38366 5.55088 4.56570 -0.001035 0.001296 -0.008976
6.84647 0.75616 4.58398 -0.001546 0.000375 -0.010288
11.00231 7.95654 4.57753 -0.001675 -0.001992 -0.009386
4.07238 0.75771 4.57872 -0.002187 -0.003213 -0.011947
13.77344 7.96132 4.57577 -0.000550 -0.000900 -0.006141
9.62038 5.55282 4.56273 -0.016398 0.007171 0.013537
8.23884 3.15139 4.56789 0.000417 0.002732 -0.010098
6.84347 5.55506 4.55506 0.005637 0.008353 0.011004
11.00345 3.14763 4.57721 -0.007074 0.005049 -0.002000
8.23091 7.96953 4.55991 0.000511 -0.026902 0.023944
1.29922 0.75419 4.58331 -0.001102 -0.001905 -0.010931
5.45885 7.94883 4.59093 -0.000316 -0.001102 -0.003661
9.61796 0.75230 4.58840 0.001398 -0.001203 -0.008043
6.84574 3.93534 6.83475 -0.011246 0.002355 -0.025821
5.45610 1.54321 6.88064 0.000142 -0.001149 -0.011108
4.05310 3.93550 6.83546 -0.004052 -0.009899 -0.021642
8.23064 1.54793 6.88605 0.000153 -0.002734 -0.025177
5.45213 6.34484 6.85347 0.008125 0.000880 -0.013148
15.15287 8.75366 6.88932 -0.001146 -0.002994 -0.005801
13.75187 6.35777 6.84022 0.000504 -0.003661 -0.003798
12.38338 8.75524 6.88292 -0.000846 -0.001683 -0.007670
2.67939 1.54396 6.88023 -0.001431 -0.000479 -0.013078
12.37766 3.94911 6.87332 -0.000930 -0.000074 -0.007380
10.99790 1.54909 6.88713 -0.006267 0.002842 -0.008691
9.61991 3.94775 6.87411 0.021820 -0.002970 -0.076125
9.61560 8.75610 6.87568 -0.010522 -0.015648 -0.011434
8.24398 6.36562 6.82964 -0.013012 0.044769 -0.072765
6.84577 8.75511 6.88079 0.004448 -0.017675 -0.010890
11.00032 6.35292 6.87361 -0.014322 -0.004982 -0.001999
8.27564 3.72259 9.71666 0.338193 -1.079349 0.196069
8.28311 5.44359 8.82627 0.970734 0.909809 -0.197439
5.54303 4.89626 9.60226 0.150616 0.045226 0.036489
4.69074 6.19421 9.59812 -0.083064 0.113198 0.141268
7.68941 5.02261 9.48233 -1.412266 -0.299062 0.801171
4.73334 5.29692 9.22524 -0.105780 0.060946 0.002376
8.50504 3.28581 10.68337 -0.199289 0.030507 0.046025
6.39977 4.38874 11.56941 0.058835 -0.142618 0.178684
7.81487 4.57647 11.31480 0.324145 0.400523 -0.578128
-----------------------------------------------------------------------------------
total drift: -0.000245 -0.000110 -0.004733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.0052364019 eV
energy without entropy= -454.0036490588 energy(sigma->0) = -454.00470729
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 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 7.837
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 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.198 7.837
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.215 7.215 7.802
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 7.784
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 0.376 0.216 7.209 7.801
61 0.376 0.216 7.202 7.793
62 0.382 0.225 7.216 7.823
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.203 7.794
65 1.057 0.781 0.373 2.211
66 1.165 0.706 0.353 2.223
67 1.161 0.645 0.352 2.158
68 1.181 0.631 0.354 2.166
69 0.151 0.632 0.000 0.784
70 0.147 0.639 0.000 0.787
71 0.152 0.629 0.000 0.781
72 0.154 0.625 0.000 0.779
73 0.529 0.673 0.092 1.293
--------------------------------------------------
tot 29.39 21.58 462.38 513.34
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): 6239.356
User time (sec): 4677.201
System time (sec): 1562.155
Elapsed time (sec): 6241.440
Maximum memory used (kb): 212052.
Average memory used (kb): N/A
Minor page faults: 144495
Major page faults: 0
Voluntary context switches: 3076