iterations/neb2_max2_image04_iter7_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.01 20:17:28
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 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 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 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78
19 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77
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 2.77 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 27 2.77 31 2.77 42 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 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 27 2.77 25 2.77 29 2.77
37 2.77 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 49 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 62 2.77 38 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.77 35 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.77
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 34 2.77 32 2.77 45 2.77 40 2.77 53 2.77 48 2.78 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.78 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 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- 66 2.74 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.19 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 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 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.564 0.377 0.335- 71 0.99 73 1.92 66 2.01
66 0.468 0.563 0.303- 69 1.10 65 2.01 62 2.19 60 2.74
67 0.245 0.510 0.331- 70 0.99 68 1.55
68 0.101 0.645 0.330- 70 0.98 67 1.55
69 0.418 0.534 0.330- 66 1.10
70 0.151 0.552 0.317- 68 0.98 67 0.99
71 0.596 0.342 0.366- 65 0.99
72 0.348 0.458 0.397-
73 0.465 0.479 0.388- 65 1.92
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660857570 0.662968390 0.000642450
0.411059950 0.913031560 0.000559840
0.410987970 0.663079940 0.000600770
0.160834380 0.913054400 0.000883070
0.910850410 0.412890850 0.000687590
0.911141810 0.162720080 0.001047800
0.661058380 0.412873440 0.000715420
0.160997440 0.163018580 0.000678840
0.910929360 0.913000790 0.001078580
0.910656390 0.663143170 0.000560070
0.660831430 0.912967490 0.000811320
0.160891680 0.663048560 0.000523360
0.661041390 0.162750920 0.000894410
0.411142660 0.412821360 0.000650900
0.411082300 0.162773080 0.000819250
0.160974570 0.412865490 0.000481990
0.744446330 0.745791270 0.079724150
0.744687910 0.495492390 0.079705410
0.494455300 0.746126710 0.079586800
0.994524620 0.495759770 0.079397140
0.494561780 0.995783080 0.079938580
0.244691740 0.245905980 0.079713570
0.244552300 0.996223090 0.079633750
0.994976400 0.245552060 0.079888150
0.494510470 0.495804060 0.079534080
0.244374520 0.745787580 0.079633570
0.244482440 0.495694230 0.079346610
0.994640620 0.745593100 0.079743730
0.744886710 0.245385940 0.079894250
0.744482870 0.995711200 0.080057660
0.494590230 0.245670710 0.079819760
0.994951610 0.995091410 0.080342790
0.328353390 0.328233610 0.157214060
0.077830980 0.578326640 0.156748500
0.077810860 0.328287800 0.157330380
0.827902150 0.578108300 0.157163630
0.578149270 0.078757170 0.157793270
0.578030190 0.828667150 0.157575900
0.327857830 0.078905470 0.157617950
0.827732260 0.829162880 0.157508250
0.578544680 0.578314830 0.157092560
0.578996050 0.328218480 0.157263700
0.328012890 0.578524770 0.156831310
0.828550950 0.327819570 0.157568020
0.327406930 0.829970170 0.156986630
0.077912820 0.078531710 0.157775890
0.078450860 0.827834200 0.158046520
0.828336620 0.078341300 0.157945570
0.412655710 0.409855460 0.235377190
0.411754670 0.160735920 0.236846750
0.160655300 0.409855470 0.235286920
0.661762590 0.161212800 0.237056480
0.161403630 0.660769740 0.235941870
0.910898820 0.911683960 0.237147180
0.909295090 0.662151520 0.235446630
0.661000360 0.911859430 0.236922950
0.161275750 0.160786250 0.236834380
0.910751350 0.411287360 0.236596270
0.911310450 0.161317670 0.237074830
0.662022220 0.411163960 0.236728310
0.411343110 0.911890770 0.236687670
0.411968490 0.663152200 0.234957920
0.161565070 0.911805970 0.236863520
0.661336970 0.661642170 0.236607110
0.563871840 0.377336250 0.334526000
0.468262830 0.563345330 0.302872030
0.245166510 0.509569120 0.330611090
0.100836800 0.645215320 0.330282900
0.418107710 0.534464730 0.330020890
0.150848910 0.551584910 0.317307940
0.595552680 0.342386440 0.366174880
0.348452070 0.457541850 0.397376000
0.465032920 0.479320120 0.388175930
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085757 0.66296839 0.00064245
0.41105995 0.91303156 0.00055984
0.41098797 0.66307994 0.00060077
0.16083438 0.91305440 0.00088307
0.91085041 0.41289085 0.00068759
0.91114181 0.16272008 0.00104780
0.66105838 0.41287344 0.00071542
0.16099744 0.16301858 0.00067884
0.91092936 0.91300079 0.00107858
0.91065639 0.66314317 0.00056007
0.66083143 0.91296749 0.00081132
0.16089168 0.66304856 0.00052336
0.66104139 0.16275092 0.00089441
0.41114266 0.41282136 0.00065090
0.41108230 0.16277308 0.00081925
0.16097457 0.41286549 0.00048199
0.74444633 0.74579127 0.07972415
0.74468791 0.49549239 0.07970541
0.49445530 0.74612671 0.07958680
0.99452462 0.49575977 0.07939714
0.49456178 0.99578308 0.07993858
0.24469174 0.24590598 0.07971357
0.24455230 0.99622309 0.07963375
0.99497640 0.24555206 0.07988815
0.49451047 0.49580406 0.07953408
0.24437452 0.74578758 0.07963357
0.24448244 0.49569423 0.07934661
0.99464062 0.74559310 0.07974373
0.74488671 0.24538594 0.07989425
0.74448287 0.99571120 0.08005766
0.49459023 0.24567071 0.07981976
0.99495161 0.99509141 0.08034279
0.32835339 0.32823361 0.15721406
0.07783098 0.57832664 0.15674850
0.07781086 0.32828780 0.15733038
0.82790215 0.57810830 0.15716363
0.57814927 0.07875717 0.15779327
0.57803019 0.82866715 0.15757590
0.32785783 0.07890547 0.15761795
0.82773226 0.82916288 0.15750825
0.57854468 0.57831483 0.15709256
0.57899605 0.32821848 0.15726370
0.32801289 0.57852477 0.15683131
0.82855095 0.32781957 0.15756802
0.32740693 0.82997017 0.15698663
0.07791282 0.07853171 0.15777589
0.07845086 0.82783420 0.15804652
0.82833662 0.07834130 0.15794557
0.41265571 0.40985546 0.23537719
0.41175467 0.16073592 0.23684675
0.16065530 0.40985547 0.23528692
0.66176259 0.16121280 0.23705648
0.16140363 0.66076974 0.23594187
0.91089882 0.91168396 0.23714718
0.90929509 0.66215152 0.23544663
0.66100036 0.91185943 0.23692295
0.16127575 0.16078625 0.23683438
0.91075135 0.41128736 0.23659627
0.91131045 0.16131767 0.23707483
0.66202222 0.41116396 0.23672831
0.41134311 0.91189077 0.23668767
0.41196849 0.66315220 0.23495792
0.16156507 0.91180597 0.23686352
0.66133697 0.66164217 0.23660711
0.56387184 0.37733625 0.33452600
0.46826283 0.56334533 0.30287203
0.24516651 0.50956912 0.33061109
0.10083680 0.64521532 0.33028290
0.41810771 0.53446473 0.33002089
0.15084891 0.55158491 0.31730794
0.59555268 0.34238644 0.36617488
0.34845207 0.45754185 0.39737600
0.46503292 0.47932012 0.38817593
position of ions in cartesian coordinates (Angst):
11.00199255 6.36551506 0.01866472
9.61872404 8.76650567 0.01626470
8.23233193 6.36658611 0.01745382
6.84462506 8.76672497 0.02565531
12.38734578 3.96438648 0.01997615
11.00376759 1.56236275 0.03044112
9.61783030 3.96421932 0.02078468
2.68864753 1.56522881 0.01972194
15.16055507 8.76621023 0.03133535
13.77245569 6.36719322 0.01627138
12.38756002 8.76589050 0.02357080
5.45936570 6.36628482 0.01520487
8.23110048 1.56265887 0.02598477
6.84675128 3.96371927 0.01891022
5.45995217 1.56287164 0.02380119
4.07340759 3.96414299 0.01400297
12.38785710 7.16074195 2.31617887
11.00301638 4.75748817 2.31563443
9.61809132 7.16396269 2.31218852
13.77441293 4.76005543 2.30667844
11.00322922 9.56104739 2.32240858
4.07603985 2.36107519 2.31587150
8.23383857 9.56527216 2.31355253
12.39240807 2.35767702 2.32094347
8.23105213 4.76048068 2.31065688
6.84359105 7.16070652 2.31354730
5.45840780 4.75942614 2.30521042
15.16063735 7.15883921 2.31674772
9.61876809 2.35608201 2.32112069
13.77368061 9.56035723 2.32586814
6.84533493 2.35881624 2.31895657
16.54716643 9.55440629 2.33415186
5.45996713 3.15154692 4.56744768
4.06882847 5.55282423 4.55392204
2.68252783 3.15206723 4.57082706
12.38358133 5.55072783 4.56598257
6.84646885 0.75618983 4.58427513
11.00223640 7.95647772 4.57796001
4.07233506 0.75761373 4.57918166
13.77340605 7.96123749 4.57599461
9.62012517 5.55271083 4.56391781
8.23873308 3.15140165 4.56888984
6.84366834 5.55472658 4.55632787
11.00331169 3.14757150 4.57773107
8.23082488 7.96898872 4.56084029
1.29914809 0.75402506 4.58377020
5.45883347 7.94848012 4.59163265
9.61796535 0.75219684 4.58869981
6.84708499 3.93524208 6.83827516
5.45611377 1.54331177 6.88096942
4.05318199 3.93524217 6.83565259
8.23056986 1.54789055 6.88706258
5.45240912 6.34440464 6.85468047
15.15291670 8.75356664 6.88969763
13.75186594 6.35767186 6.84029256
12.38329045 8.75525142 6.88318321
2.67935832 1.54379502 6.88061004
12.37735865 3.94899052 6.87369237
10.99786309 1.54889746 6.88759569
9.61903988 3.94780569 6.87752845
9.61553950 8.75555233 6.87634776
8.24360343 6.36727992 6.82609435
6.84580554 8.75473812 6.88145663
10.99995578 6.35278131 6.87400730
8.34333435 3.62300770 9.71878726
8.31445879 5.40898064 8.79916307
5.54290676 4.89264640 9.60504968
4.69468566 6.19505832 9.59551497
7.59829591 5.13168251 9.58790294
4.73012946 5.29606254 9.21856108
8.50083413 3.28743583 10.63826357
6.39961280 4.39310468 11.54473137
7.81285963 4.60220953 11.27744714
--------------------------------------------------------------------------------------------------------
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 4614 (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) : 0.4227078E+04 (-0.2538527E+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] -14373.285766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847593
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -404291.70236260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87917034
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00185924
eigenvalues EBANDS = 2476.10918100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.07760823 eV
energy without entropy = 4227.07946747 energy(sigma->0) = 4227.07822798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4329903E+04 (-0.3927715E+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] -14373.285766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847593
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -404291.70236260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87917034
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00209842
eigenvalues EBANDS = -1853.79824552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.82586062 eV
energy without entropy = -102.82795904 energy(sigma->0) = -102.82656009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3231315E+03 (-0.3025977E+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] -14373.285766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847593
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -404291.70236260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87917034
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00679077
eigenvalues EBANDS = -2176.93443714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.95735989 eV
energy without entropy = -425.96415066 energy(sigma->0) = -425.95962348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8586421E+01 (-0.8481018E+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] -14373.285766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847593
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -404291.70236260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87917034
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01008527
eigenvalues EBANDS = -2185.52415228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54378053 eV
energy without entropy = -434.55386580 energy(sigma->0) = -434.54714229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2986287E+00 (-0.2977098E+00)
number of electron 674.0000009 magnetization 69.7826554
augmentation part 188.6737717 magnetization 54.6459097
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.285766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98857E+01 rms(broyden)= 0.98853E+01
rms(prec ) = 0.99547E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847593
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -404291.70236260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87917034
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01028324
eigenvalues EBANDS = -2185.82297898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84240927 eV
energy without entropy = -434.85269250 energy(sigma->0) = -434.84583701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9676
total energy-change (2. order) : 0.5716186E+02 (-0.1148756E+02)
number of electron 674.0000010 magnetization 66.5800516
augmentation part 198.5269785 magnetization 48.0116837
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.156254 electrons x Angstroem
Tr[quadrupol] -14364.123791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000714 eV
added-field ion interaction 1.341087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67956E+01 rms(broyden)= 0.67954E+01
rms(prec ) = 0.70194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
1.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99269068
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403561.75465211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.23705505
PAW double counting = 52013.08004941 -50304.28516040
entropy T*S EENTRO = 0.00129092
eigenvalues EBANDS = -2778.23490623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.68055357 eV
energy without entropy = -377.68184449 energy(sigma->0) = -377.68098388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10130
total energy-change (2. order) :-0.1555368E+03 (-0.1876019E+02)
number of electron 674.0000010 magnetization 63.8577038
augmentation part 193.1252614 magnetization 51.4994172
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.564783 electrons x Angstroem
Tr[quadrupol] -14384.495451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.192442 eV
added-field ion interaction -44.969806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96048E+01 rms(broyden)= 0.96046E+01
rms(prec ) = 0.11288E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8490
1.3736 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.49007106
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -404336.18390558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.54492616
PAW double counting = 56928.15250823 -55263.82261719
entropy T*S EENTRO = -0.01054722
eigenvalues EBANDS = -2054.67088037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -533.21736580 eV
energy without entropy = -533.20681858 energy(sigma->0) = -533.21385006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) : 0.6520872E+02 (-0.8900458E+01)
number of electron 674.0000010 magnetization 62.4491642
augmentation part 199.0347901 magnetization 48.8831253
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.594162 electrons x Angstroem
Tr[quadrupol] -14379.667486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.196876 eV
added-field ion interaction 76.444812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74127E+01 rms(broyden)= 0.74120E+01
rms(prec ) = 0.93616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
1.6185 0.4653 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.90025473
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403850.80032576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.40458526
PAW double counting = 59865.87221323 -58234.93529317
entropy T*S EENTRO = -0.00092395
eigenvalues EBANDS = -2566.73223900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -468.00864956 eV
energy without entropy = -468.00772561 energy(sigma->0) = -468.00834157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.3843317E+02 (-0.4150665E+01)
number of electron 674.0000010 magnetization 60.2993213
augmentation part 200.8928511 magnetization 50.3110314
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.904274 electrons x Angstroem
Tr[quadrupol] -14367.695860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.106086 eV
added-field ion interaction -61.796801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60131E+01 rms(broyden)= 0.60125E+01
rms(prec ) = 0.83734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7824
1.9688 0.7228 0.3081 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.74943186
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403651.48013161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.80966166
PAW double counting = 60829.52000727 -59208.91868832
entropy T*S EENTRO = 0.00760117
eigenvalues EBANDS = -2579.54643696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.57547584 eV
energy without entropy = -429.58307701 energy(sigma->0) = -429.57800956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) : 0.2818837E+02 (-0.4517267E+01)
number of electron 674.0000010 magnetization 58.0040386
augmentation part 200.8020385 magnetization 40.7886432
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.082926 electrons x Angstroem
Tr[quadrupol] -14382.070222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034308 eV
added-field ion interaction 35.142715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46832E+01 rms(broyden)= 0.46829E+01
rms(prec ) = 0.57001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7524
2.2245 0.8018 0.3662 0.2606 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.76072537
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403909.69631949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.99505701
PAW double counting = 61661.70012012 -60047.19520457
entropy T*S EENTRO = 0.00683509
eigenvalues EBANDS = -2384.24139439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.38710176 eV
energy without entropy = -401.39393685 energy(sigma->0) = -401.38938013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9617
total energy-change (2. order) : 0.2167677E+02 (-0.7869654E+00)
number of electron 674.0000010 magnetization 57.0551090
augmentation part 200.7322317 magnetization 42.1341179
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.131791 electrons x Angstroem
Tr[quadrupol] -14381.409928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction 1.917556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30909E+01 rms(broyden)= 0.30908E+01
rms(prec ) = 0.35671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
1.9658 0.7955 0.7955 0.2809 0.2809 0.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56936639
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403972.00693491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.66420997
PAW double counting = 62283.66466696 -60672.96783143
entropy T*S EENTRO = 0.01041168
eigenvalues EBANDS = -2264.92729496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.71032720 eV
energy without entropy = -379.72073888 energy(sigma->0) = -379.71379776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.4558668E+01 (-0.5456167E+00)
number of electron 674.0000010 magnetization 55.9504617
augmentation part 200.9467506 magnetization 40.8569615
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.183620 electrons x Angstroem
Tr[quadrupol] -14378.788592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000986 eV
added-field ion interaction -0.615443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24252E+01 rms(broyden)= 0.24251E+01
rms(prec ) = 0.29429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
1.8483 0.9002 0.9002 0.1118 0.3566 0.2684 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03588906
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403913.53108074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.38443233
PAW double counting = 61733.99288296 -60115.49757691
entropy T*S EENTRO = -0.00447480
eigenvalues EBANDS = -2325.81481059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.15165959 eV
energy without entropy = -375.14718480 energy(sigma->0) = -375.15016799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.1571027E+01 (-0.3015573E+00)
number of electron 674.0000010 magnetization 54.7130866
augmentation part 200.8328444 magnetization 38.5604349
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.027262 electrons x Angstroem
Tr[quadrupol] -14377.275441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.152642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14645E+01 rms(broyden)= 0.14645E+01
rms(prec ) = 0.15894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6514
1.9242 0.9258 0.9258 0.5773 0.2716 0.2716 0.1119 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80493844
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403888.55849411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.77504462
PAW double counting = 61595.20290167 -59974.01085236
entropy T*S EENTRO = -0.00136296
eigenvalues EBANDS = -2351.07588674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.58063233 eV
energy without entropy = -373.57926937 energy(sigma->0) = -373.58017801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) :-0.2282316E+01 (-0.1357758E+00)
number of electron 674.0000010 magnetization 53.4853986
augmentation part 200.8173289 magnetization 37.5407065
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.240554 electrons x Angstroem
Tr[quadrupol] -14377.106469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001693 eV
added-field ion interaction -1.346891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12241E+01 rms(broyden)= 0.12240E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6170
1.9571 0.9287 0.9287 0.5324 0.3085 0.3085 0.1120 0.2388 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30373426
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403888.18935813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.36968021
PAW double counting = 61715.42001033 -60095.05655517
entropy T*S EENTRO = -0.01628485
eigenvalues EBANDS = -2348.97725425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.86294849 eV
energy without entropy = -375.84666364 energy(sigma->0) = -375.85752020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) :-0.4378856E+01 (-0.9154625E-01)
number of electron 674.0000010 magnetization 51.0204244
augmentation part 200.7712927 magnetization 34.8308871
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.287687 electrons x Angstroem
Tr[quadrupol] -14377.446052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002421 eV
added-field ion interaction -1.610795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11502E+01 rms(broyden)= 0.11502E+01
rms(prec ) = 0.12876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
2.0007 0.9951 0.9951 0.6580 0.6580 0.4147 0.2729 0.2729 0.1119 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03910207
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403900.08867861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.22222818
PAW double counting = 61777.84583744 -60157.85568257
entropy T*S EENTRO = -0.00493198
eigenvalues EBANDS = -2337.68275817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.24180455 eV
energy without entropy = -380.23687257 energy(sigma->0) = -380.24016056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) :-0.6161963E+01 (-0.2541781E+00)
number of electron 674.0000010 magnetization 47.9746840
augmentation part 200.5422140 magnetization 32.4175767
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.123911 electrons x Angstroem
Tr[quadrupol] -14378.298601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -0.324089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10872E+01 rms(broyden)= 0.10871E+01
rms(prec ) = 0.11463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7291
2.1356 1.3761 1.3761 0.9050 0.5617 0.5617 0.1119 0.2780 0.2780 0.2281
0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32777971
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403932.72777133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.41646013
PAW double counting = 61815.15194032 -60195.04759979
entropy T*S EENTRO = -0.00114632
eigenvalues EBANDS = -2308.80650937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.40376755 eV
energy without entropy = -386.40262123 energy(sigma->0) = -386.40338544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.5370073E+01 (-0.1885562E+00)
number of electron 674.0000010 magnetization 46.1987495
augmentation part 200.3419674 magnetization 31.2900956
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.002693 electrons x Angstroem
Tr[quadrupol] -14378.749082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.039189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97367E+00 rms(broyden)= 0.97365E+00
rms(prec ) = 0.10446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7195
2.1814 1.4392 1.4392 0.9909 0.5060 0.5060 0.4677 0.1119 0.2746 0.2746
0.2399 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61312945
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403958.33108239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.26935129
PAW double counting = 61816.57319131 -60196.03432694
entropy T*S EENTRO = -0.00376281
eigenvalues EBANDS = -2286.14341912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.77384011 eV
energy without entropy = -391.77007730 energy(sigma->0) = -391.77258584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) :-0.1380058E+01 (-0.5152575E-01)
number of electron 674.0000010 magnetization 43.9079111
augmentation part 200.2714071 magnetization 29.3168354
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.049041 electrons x Angstroem
Tr[quadrupol] -14378.588914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -0.713547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83193E+00 rms(broyden)= 0.83192E+00
rms(prec ) = 0.88068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7202
2.0549 1.6926 1.1888 1.1888 0.6502 0.6502 0.5529 0.1119 0.2754 0.2754
0.2956 0.2240 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93870060
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403959.74307760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.73935560
PAW double counting = 61755.44371353 -60134.02876679
entropy T*S EENTRO = -0.00257077
eigenvalues EBANDS = -2285.78433159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.15389792 eV
energy without entropy = -393.15132716 energy(sigma->0) = -393.15304100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2845553E+01 (-0.7586568E-01)
number of electron 674.0000010 magnetization 42.3439961
augmentation part 200.2124712 magnetization 28.4637281
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.087972 electrons x Angstroem
Tr[quadrupol] -14378.348893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000226 eV
added-field ion interaction -1.279989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70442E+00 rms(broyden)= 0.70441E+00
rms(prec ) = 0.76831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7162
2.1070 2.1070 1.0501 1.0501 0.7331 0.7331 0.4911 0.4170 0.1119 0.2783
0.2783 0.2431 0.2027 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.37210286
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403956.50383477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.07158767
PAW double counting = 61627.75987686 -60004.66250604
entropy T*S EENTRO = -0.00001243
eigenvalues EBANDS = -2291.31974435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.99945110 eV
energy without entropy = -395.99943867 energy(sigma->0) = -395.99944696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.2048516E+01 (-0.3424687E-01)
number of electron 674.0000010 magnetization 41.7404985
augmentation part 200.1820680 magnetization 28.3918480
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.095566 electrons x Angstroem
Tr[quadrupol] -14378.288200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction -3.671520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61514E+00 rms(broyden)= 0.61513E+00
rms(prec ) = 0.65652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
2.1154 2.1154 1.0383 1.0383 0.7788 0.7788 0.4515 0.4515 0.1119 0.2845
0.2845 0.2493 0.2493 0.2128 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98053077
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403956.73934751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.55870594
PAW double counting = 61568.53399301 -59944.64079493
entropy T*S EENTRO = -0.00912299
eigenvalues EBANDS = -2290.01501056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.04796717 eV
energy without entropy = -398.03884418 energy(sigma->0) = -398.04492617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10434
total energy-change (2. order) :-0.7850110E+00 (-0.6515593E-02)
number of electron 674.0000010 magnetization 39.0922454
augmentation part 200.1756716 magnetization 26.0033108
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.097091 electrons x Angstroem
Tr[quadrupol] -14378.315480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction -4.888849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59121E+00 rms(broyden)= 0.59121E+00
rms(prec ) = 0.62324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
2.2300 2.2300 1.1124 1.1124 0.9799 0.9799 0.5487 0.5487 0.5523 0.1119
0.3264 0.2764 0.2764 0.2454 0.2027 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.76319378
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403957.29372181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.87939633
PAW double counting = 61564.48354720 -59940.52977707
entropy T*S EENTRO = -0.01359268
eigenvalues EBANDS = -2288.40510306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.83297821 eV
energy without entropy = -398.81938553 energy(sigma->0) = -398.82844732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12336
total energy-change (2. order) :-0.2226334E+01 (-0.5393719E-01)
number of electron 674.0000010 magnetization 34.4492300
augmentation part 200.1599040 magnetization 22.5068187
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.093584 electrons x Angstroem
Tr[quadrupol] -14378.606971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction -5.270718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56736E+00 rms(broyden)= 0.56735E+00
rms(prec ) = 0.59493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
3.1421 2.0833 1.3761 1.3761 0.9141 0.9141 0.6530 0.5967 0.5967 0.1119
0.3705 0.2771 0.2771 0.2713 0.2430 0.2021 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.38134418
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403960.80388529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.19478089
PAW double counting = 61562.37674155 -59938.45895720
entropy T*S EENTRO = -0.02108040
eigenvalues EBANDS = -2285.01133505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.05931222 eV
energy without entropy = -401.03823182 energy(sigma->0) = -401.05228542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13737
total energy-change (2. order) :-0.3497301E+01 (-0.1327496E+00)
number of electron 674.0000010 magnetization 29.0173108
augmentation part 200.1120521 magnetization 18.8580417
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.096160 electrons x Angstroem
Tr[quadrupol] -14378.976196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction -5.128891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54097E+00 rms(broyden)= 0.54096E+00
rms(prec ) = 0.58458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8773
4.5661 2.1097 1.4877 1.4877 0.8878 0.8878 0.7257 0.6282 0.6282 0.4946
0.1119 0.2765 0.2765 0.3181 0.2565 0.2349 0.2028 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.52315704
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403962.47056272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.51755268
PAW double counting = 61524.33185345 -59900.25796087
entropy T*S EENTRO = -0.01526191
eigenvalues EBANDS = -2284.46846991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.55661315 eV
energy without entropy = -404.54135124 energy(sigma->0) = -404.55152584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14146
total energy-change (2. order) :-0.3800571E+01 (-0.1508682E+00)
number of electron 674.0000010 magnetization 24.2059634
augmentation part 199.9928466 magnetization 16.1037158
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.113217 electrons x Angstroem
Tr[quadrupol] -14379.228968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction -5.700833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58219E+00 rms(broyden)= 0.58218E+00
rms(prec ) = 0.64082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9509
6.3044 2.0871 1.5603 1.5603 0.9310 0.9310 0.6375 0.6375 0.6498 0.5335
0.4030 0.1119 0.2769 0.2769 0.3016 0.2473 0.2155 0.2030 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.95110986
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403957.24462818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.45816328
PAW double counting = 61448.23051120 -59823.81231531
entropy T*S EENTRO = -0.02168665
eigenvalues EBANDS = -2290.20141697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.35718367 eV
energy without entropy = -408.33549702 energy(sigma->0) = -408.34995479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13467
total energy-change (2. order) :-0.2247262E+01 (-0.8846955E-01)
number of electron 674.0000010 magnetization 22.5253274
augmentation part 199.9595945 magnetization 16.5147965
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.124128 electrons x Angstroem
Tr[quadrupol] -14379.411908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -5.139223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55769E+00 rms(broyden)= 0.55768E+00
rms(prec ) = 0.59642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9347
6.7020 2.0713 1.5843 1.5843 0.9642 0.9642 0.6454 0.6454 0.5974 0.4695
0.4695 0.1119 0.2774 0.2774 0.3116 0.2496 0.2184 0.2014 0.2056 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.51264464
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403946.91139163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40829374
PAW double counting = 61395.79708725 -59771.48048864
entropy T*S EENTRO = -0.02913118
eigenvalues EBANDS = -2301.18453914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60444585 eV
energy without entropy = -410.57531467 energy(sigma->0) = -410.59473546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10921
total energy-change (2. order) :-0.9646625E+00 (-0.9909072E-02)
number of electron 674.0000010 magnetization 23.7029301
augmentation part 199.9532583 magnetization 18.6007543
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.132417 electrons x Angstroem
Tr[quadrupol] -14379.432440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000513 eV
added-field ion interaction -5.087297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56413E+00 rms(broyden)= 0.56413E+00
rms(prec ) = 0.59921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9202
6.6368 2.0867 1.5336 1.5336 0.5916 0.9105 0.9105 0.6280 0.6280 0.6153
0.5883 0.5883 0.1119 0.2769 0.2769 0.3183 0.2553 0.2372 0.2126 0.2025
0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.56450848
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403941.19507810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42257490
PAW double counting = 61386.76277879 -59762.67922989
entropy T*S EENTRO = -0.02795208
eigenvalues EBANDS = -2306.69978955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56910835 eV
energy without entropy = -411.54115626 energy(sigma->0) = -411.55979099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) : 0.2180635E+00 (-0.3608653E-02)
number of electron 674.0000010 magnetization 26.5705544
augmentation part 199.9633187 magnetization 20.6785882
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.119749 electrons x Angstroem
Tr[quadrupol] -14379.472815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction -4.600631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51848E+00 rms(broyden)= 0.51848E+00
rms(prec ) = 0.54530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9506
6.5011 1.9094 2.0690 1.4911 1.4911 0.8743 0.8743 0.6235 0.6235 0.6884
0.6884 0.6525 0.1119 0.3539 0.2766 0.2766 0.3150 0.2539 0.2412 0.2125
0.2026 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.05126801
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403946.14201670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.68317553
PAW double counting = 61389.22224663 -59764.89804623
entropy T*S EENTRO = -0.02978000
eigenvalues EBANDS = -2302.52097114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35104481 eV
energy without entropy = -411.32126481 energy(sigma->0) = -411.34111814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11567
total energy-change (2. order) : 0.4817075E+00 (-0.1074199E-01)
number of electron 674.0000010 magnetization 28.5823862
augmentation part 199.9629845 magnetization 21.0138303
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.104193 electrons x Angstroem
Tr[quadrupol] -14379.540649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction -4.002964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48566E+00 rms(broyden)= 0.48566E+00
rms(prec ) = 0.50920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9725
6.4188 3.0432 2.0619 1.4770 1.4770 0.8807 0.8807 0.7263 0.7263 0.6371
0.6371 0.6442 0.4114 0.1119 0.3267 0.2767 0.2767 0.2713 0.2532 0.2344
0.2026 0.2120 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64903663
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403954.57995146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33974646
PAW double counting = 61417.81182461 -59793.44944302
entropy T*S EENTRO = -0.01906265
eigenvalues EBANDS = -2294.90456697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.86933730 eV
energy without entropy = -410.85027465 energy(sigma->0) = -410.86298308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10554
total energy-change (2. order) : 0.7594260E-01 (-0.3993654E-02)
number of electron 674.0000010 magnetization 32.5782130
augmentation part 199.9658349 magnetization 24.0975586
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.101886 electrons x Angstroem
Tr[quadrupol] -14379.563853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000304 eV
added-field ion interaction -3.914336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48374E+00 rms(broyden)= 0.48374E+00
rms(prec ) = 0.50579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0147
6.2189 4.7840 2.0607 1.4549 1.4549 0.9292 0.9292 0.7682 0.7682 0.6437
0.6437 0.6129 0.4953 0.1119 0.3542 0.2768 0.2768 0.3048 0.2540 0.2379
0.2124 0.2026 0.1799 0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73767915
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403957.67044752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55437147
PAW double counting = 61441.16886456 -59816.97312234
entropy T*S EENTRO = -0.01083062
eigenvalues EBANDS = -2291.88298850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.79339470 eV
energy without entropy = -410.78256408 energy(sigma->0) = -410.78978449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11269
total energy-change (2. order) : 0.2779287E+00 (-0.7908351E-02)
number of electron 674.0000010 magnetization 26.9296675
augmentation part 199.9663288 magnetization 17.2266221
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.104847 electrons x Angstroem
Tr[quadrupol] -14379.631444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction -4.340938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57760E+00 rms(broyden)= 0.57760E+00
rms(prec ) = 0.59216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9437
6.9112 2.0510 1.5499 1.5499 1.4701 1.4701 0.9431 0.9431 0.8385 0.8385
0.6323 0.6323 0.6313 0.5289 0.1119 0.3528 0.2767 0.2767 0.3068 0.2539
0.2393 0.2125 0.2026 0.1809 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31105832
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403962.33154766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11537938
PAW double counting = 61486.11275210 -59862.33798363
entropy T*S EENTRO = -0.00946558
eigenvalues EBANDS = -2286.65873807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51546604 eV
energy without entropy = -410.50600046 energy(sigma->0) = -410.51231084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12320
total energy-change (2. order) :-0.9196673E+00 (-0.1744396E-01)
number of electron 674.0000010 magnetization 16.2146399
augmentation part 199.9733841 magnetization 8.2873790
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.094856 electrons x Angstroem
Tr[quadrupol] -14379.390998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction -3.644251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49305E+00 rms(broyden)= 0.49305E+00
rms(prec ) = 0.51282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
9.8374 2.1175 2.1175 2.0451 1.4993 1.4993 1.1191 1.1191 0.8588 0.8588
0.6290 0.6290 0.5966 0.5966 0.1119 0.3859 0.2767 0.2767 0.3202 0.2955
0.2529 0.2397 0.2124 0.2026 0.1807 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.00780401
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403945.97123192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94840038
PAW double counting = 61425.35159983 -59801.37747042
entropy T*S EENTRO = -0.01420702
eigenvalues EBANDS = -2303.66310734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43513338 eV
energy without entropy = -411.42092635 energy(sigma->0) = -411.43039770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15180
total energy-change (2. order) :-0.7626786E+00 (-0.9362697E-01)
number of electron 674.0000010 magnetization 7.7245385
augmentation part 200.0124667 magnetization 4.7050937
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.072936 electrons x Angstroem
Tr[quadrupol] -14378.665275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction -2.802099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58716E+00 rms(broyden)= 0.58712E+00
rms(prec ) = 0.59397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
15.1016 2.1873 2.1873 2.0984 1.5323 1.5323 1.1778 1.1778 0.8108 0.8108
0.6374 0.6374 0.6103 0.6103 0.4704 0.1119 0.2767 0.2767 0.3352 0.3146
0.2771 0.2548 0.2387 0.2124 0.2026 0.1805 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.85006342
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403894.33416632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80425446
PAW double counting = 61326.28617632 -59702.98336535
entropy T*S EENTRO = -0.01177407
eigenvalues EBANDS = -2355.09207956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.19781200 eV
energy without entropy = -412.18603793 energy(sigma->0) = -412.19388731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13921
total energy-change (2. order) :-0.1007996E+01 (-0.3019972E-01)
number of electron 674.0000010 magnetization 5.5904026
augmentation part 200.0493332 magnetization 4.4433250
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.048092 electrons x Angstroem
Tr[quadrupol] -14378.067341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -1.130208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36755E+00 rms(broyden)= 0.36754E+00
rms(prec ) = 0.37481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
15.9691 2.1784 2.1784 2.1040 1.5411 1.5411 1.1765 1.1765 0.7504 0.7504
0.6520 0.6520 0.6190 0.6190 0.4735 0.1119 0.2767 0.2767 0.3152 0.3152
0.3025 0.2582 0.2365 0.2027 0.2108 0.2108 0.1806 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52204249
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403861.27320349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59954097
PAW double counting = 61256.66591095 -59633.51103422
entropy T*S EENTRO = 0.01667300
eigenvalues EBANDS = -2389.50881725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20580844 eV
energy without entropy = -413.22248144 energy(sigma->0) = -413.21136611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10614
total energy-change (2. order) :-0.5687647E+00 (-0.2676757E-02)
number of electron 674.0000010 magnetization 5.8782310
augmentation part 200.0588823 magnetization 5.0085385
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.046054 electrons x Angstroem
Tr[quadrupol] -14377.854859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -1.082297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28704E+00 rms(broyden)= 0.28704E+00
rms(prec ) = 0.29343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
15.8680 2.2005 2.2005 2.0862 1.5438 1.5438 1.1811 1.1811 0.7001 0.7001
0.6775 0.6775 0.6120 0.6120 0.3676 0.3676 0.4367 0.1119 0.2767 0.2767
0.3114 0.3114 0.2586 0.2586 0.2379 0.2124 0.2026 0.1805 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56995970
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403851.52362258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97339623
PAW double counting = 61249.46420793 -59626.35932791
entropy T*S EENTRO = 0.00824930
eigenvalues EBANDS = -2399.19051489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77457313 eV
energy without entropy = -413.78282242 energy(sigma->0) = -413.77732289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) :-0.5953492E-01 (-0.6717597E-03)
number of electron 674.0000010 magnetization 6.5215331
augmentation part 200.0634212 magnetization 5.6405565
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.047673 electrons x Angstroem
Tr[quadrupol] -14377.789292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction -1.120346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27143E+00 rms(broyden)= 0.27143E+00
rms(prec ) = 0.27854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
16.8201 2.3496 2.3496 1.9285 1.6223 1.6223 1.2030 1.2030 0.8861 0.8861
0.7032 0.7032 0.6369 0.6369 0.6238 0.6238 0.4424 0.1119 0.2767 0.2767
0.3412 0.3108 0.2756 0.2539 0.2391 0.2124 0.2026 0.1866 0.1804 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53190545
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403849.18659605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88367325
PAW double counting = 61267.27230797 -59644.32774756
entropy T*S EENTRO = 0.00890375
eigenvalues EBANDS = -2401.29963396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.83410805 eV
energy without entropy = -413.84301180 energy(sigma->0) = -413.83707597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11631
total energy-change (2. order) :-0.2871292E+00 (-0.2494237E-02)
number of electron 674.0000010 magnetization 3.0473387
augmentation part 200.0949128 magnetization 2.1617964
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.039727 electrons x Angstroem
Tr[quadrupol] -14377.500549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -0.578023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24327E+00 rms(broyden)= 0.24327E+00
rms(prec ) = 0.24967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
20.1222 2.1647 2.1647 1.9496 1.9496 1.6075 1.3080 1.3080 0.9716 0.9716
0.6927 0.6927 0.6551 0.6551 0.6287 0.6287 0.5153 0.1119 0.2767 0.2767
0.3579 0.3355 0.3072 0.2587 0.2507 0.2394 0.2124 0.2026 0.1855 0.1806
0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07424916
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403835.87882705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.41908754
PAW double counting = 61333.83292132 -59711.67825656
entropy T*S EENTRO = 0.01101187
eigenvalues EBANDS = -2414.18450259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12123721 eV
energy without entropy = -414.13224908 energy(sigma->0) = -414.12490784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12672
total energy-change (2. order) :-0.4820127E+00 (-0.5079647E-02)
number of electron 674.0000010 magnetization 1.3487455
augmentation part 200.1583340 magnetization 1.0525037
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.012979 electrons x Angstroem
Tr[quadrupol] -14376.787592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.188848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11476E+00 rms(broyden)= 0.11475E+00
rms(prec ) = 0.11996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
21.4179 2.2130 2.2130 1.9550 1.9550 1.4189 1.4189 1.5170 1.0619 1.0619
0.7789 0.7789 0.6289 0.6289 0.6554 0.6554 0.6100 0.4276 0.1119 0.3603
0.2767 0.2767 0.3111 0.3006 0.2527 0.2527 0.2387 0.2124 0.2026 0.1855
0.1806 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46346515
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403806.26468765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68146015
PAW double counting = 61349.07136774 -59727.59055404
entropy T*S EENTRO = -0.00065401
eigenvalues EBANDS = -2443.24672632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60324989 eV
energy without entropy = -414.60259588 energy(sigma->0) = -414.60303188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11822
total energy-change (2. order) :-0.6282573E+00 (-0.2506086E-02)
number of electron 674.0000010 magnetization 1.2267773
augmentation part 200.1855542 magnetization 1.2631770
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.025158 electrons x Angstroem
Tr[quadrupol] -14376.167283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.116675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10180E+00 rms(broyden)= 0.10179E+00
rms(prec ) = 0.10985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
21.6615 2.3220 2.3220 1.8980 1.8980 1.4720 1.4720 1.4879 1.1085 1.1085
0.8145 0.8145 0.6285 0.6285 0.6700 0.6406 0.6406 0.4040 0.4040 0.1119
0.3539 0.2767 0.2767 0.3173 0.2945 0.2553 0.2483 0.2392 0.2124 0.2026
0.1855 0.1806 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76897529
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403784.16429731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94731792
PAW double counting = 61352.15484994 -59730.88253780
entropy T*S EENTRO = -0.00161361
eigenvalues EBANDS = -2466.33728068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23150715 eV
energy without entropy = -415.22989354 energy(sigma->0) = -415.23096928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11230
total energy-change (2. order) :-0.4185618E+00 (-0.1669871E-02)
number of electron 674.0000010 magnetization 1.3475260
augmentation part 200.1931271 magnetization 1.4061103
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.050310 electrons x Angstroem
Tr[quadrupol] -14375.778352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 2.983576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92062E-01 rms(broyden)= 0.92059E-01
rms(prec ) = 0.10376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
21.9386 2.4066 2.4066 1.8421 1.8421 1.5075 1.5075 1.3925 1.1672 1.1672
0.8617 0.8617 0.7099 0.6326 0.6326 0.6466 0.6466 0.5118 0.5118 0.1119
0.3588 0.2767 0.2767 0.3185 0.3012 0.2577 0.2511 0.2394 0.2026 0.2124
0.2225 0.1855 0.1806 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.63582076
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403769.93538064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49428398
PAW double counting = 61361.53927355 -59740.32982441
entropy T*S EENTRO = -0.00196526
eigenvalues EBANDS = -2482.33535602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65006893 eV
energy without entropy = -415.64810367 energy(sigma->0) = -415.64941384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11047
total energy-change (2. order) :-0.1379257E+00 (-0.1093947E-02)
number of electron 674.0000010 magnetization 1.0521783
augmentation part 200.1952399 magnetization 1.0756273
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.058565 electrons x Angstroem
Tr[quadrupol] -14375.456066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction 3.822622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81306E-01 rms(broyden)= 0.81304E-01
rms(prec ) = 0.89852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
22.4544 2.4721 2.4721 1.8402 1.8402 1.5660 1.5660 1.3556 1.3556 0.9501
0.9501 0.8446 0.7373 0.7373 0.7338 0.6344 0.6344 0.6178 0.4920 0.1119
0.2767 0.2767 0.3513 0.3513 0.3104 0.2911 0.2534 0.2503 0.2389 0.2124
0.2026 0.1855 0.1806 0.1724 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.47484001
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403760.09903065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34548508
PAW double counting = 61366.26472511 -59745.04502767
entropy T*S EENTRO = -0.00208420
eigenvalues EBANDS = -2493.00998138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78799459 eV
energy without entropy = -415.78591039 energy(sigma->0) = -415.78729986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11699
total energy-change (2. order) :-0.3398875E-01 (-0.1801457E-02)
number of electron 674.0000010 magnetization 0.6590037
augmentation part 200.1990533 magnetization 0.7017194
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.059306 electrons x Angstroem
Tr[quadrupol] -14374.891467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 3.870965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59463E-01 rms(broyden)= 0.59462E-01
rms(prec ) = 0.60963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
22.7867 2.5098 2.5098 1.8724 1.8724 1.8387 1.6583 1.3319 1.3319 1.0128
1.0128 0.7770 0.7770 0.7680 0.7680 0.6274 0.6274 0.5946 0.5946 0.4632
0.1119 0.3682 0.2767 0.2767 0.3262 0.3079 0.2858 0.2540 0.2491 0.2390
0.2124 0.2026 0.1855 0.1806 0.1715 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52318062
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403743.36476464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29120150
PAW double counting = 61362.76452354 -59741.43932522
entropy T*S EENTRO = -0.00162704
eigenvalues EBANDS = -2509.87825122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82198334 eV
energy without entropy = -415.82035630 energy(sigma->0) = -415.82144099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.7961485E-01 (-0.8264591E-03)
number of electron 674.0000010 magnetization 0.5427581
augmentation part 200.2003471 magnetization 0.6354924
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.059768 electrons x Angstroem
Tr[quadrupol] -14374.528381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 3.722821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60373E-01 rms(broyden)= 0.60372E-01
rms(prec ) = 0.62900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
22.9802 2.8734 2.6285 2.6285 1.9046 1.9046 1.3902 1.3902 1.2973 1.0864
1.0864 0.8477 0.8477 0.6319 0.6319 0.7138 0.7138 0.6695 0.6695 0.4835
0.1119 0.3706 0.3706 0.2767 0.2767 0.3114 0.3114 0.2841 0.2536 0.2487
0.2390 0.2124 0.2026 0.1855 0.1806 0.1716 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.37503526
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403732.46201266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19908887
PAW double counting = 61355.03659830 -59733.59544779
entropy T*S EENTRO = -0.00115547
eigenvalues EBANDS = -2520.73678381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90159819 eV
energy without entropy = -415.90044272 energy(sigma->0) = -415.90121304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12222
total energy-change (2. order) :-0.7969618E-01 (-0.1916268E-02)
number of electron 674.0000010 magnetization 0.4667740
augmentation part 200.1961341 magnetization 0.5284984
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.056410 electrons x Angstroem
Tr[quadrupol] -14373.958419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 3.345334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58124E-01 rms(broyden)= 0.58123E-01
rms(prec ) = 0.63694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
23.0920 4.1156 2.3249 2.3249 1.8968 1.8968 1.4646 1.4646 1.4919 1.1436
1.1436 0.8883 0.8883 0.7323 0.7323 0.6353 0.6353 0.6919 0.5916 0.5916
0.4546 0.1119 0.3763 0.2767 0.2767 0.3379 0.3121 0.3015 0.2750 0.2533
0.2486 0.2389 0.2124 0.2026 0.1855 0.1806 0.1716 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.99755973
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403716.24070699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12394190
PAW double counting = 61344.39735025 -59722.72609921
entropy T*S EENTRO = -0.00040179
eigenvalues EBANDS = -2536.81601736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98129438 eV
energy without entropy = -415.98089259 energy(sigma->0) = -415.98116045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11815
total energy-change (2. order) :-0.1103670E+00 (-0.1095674E-02)
number of electron 674.0000010 magnetization 0.3524452
augmentation part 200.1953094 magnetization 0.3877987
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.043746 electrons x Angstroem
Tr[quadrupol] -14373.478981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 2.333272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43543E-01 rms(broyden)= 0.43542E-01
rms(prec ) = 0.48677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
23.2042 5.1980 2.3167 2.3167 1.8593 1.8593 1.8276 1.3623 1.3623 1.1338
1.1338 0.9843 0.9843 0.7915 0.7915 0.7670 0.6311 0.6311 0.6180 0.6180
0.4744 0.4114 0.1119 0.3637 0.2767 0.2767 0.3286 0.3068 0.2924 0.2675
0.2536 0.2482 0.2390 0.2124 0.2026 0.1855 0.1806 0.1716 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.98553470
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403702.93493062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98863809
PAW double counting = 61345.78924149 -59724.06600229
entropy T*S EENTRO = -0.00045645
eigenvalues EBANDS = -2549.13676539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09166136 eV
energy without entropy = -416.09120490 energy(sigma->0) = -416.09150921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11401
total energy-change (2. order) :-0.1364652E+00 (-0.5437331E-03)
number of electron 674.0000010 magnetization 0.3575119
augmentation part 200.1944997 magnetization 0.3715609
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.031623 electrons x Angstroem
Tr[quadrupol] -14373.198182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 1.592318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33590E-01 rms(broyden)= 0.33589E-01
rms(prec ) = 0.41478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
23.2260 5.8620 2.4838 2.4838 1.8559 1.8559 1.8687 1.3483 1.3483 1.0125
1.0125 1.0036 1.0036 0.8982 0.8046 0.8046 0.6314 0.6314 0.6339 0.6339
0.4653 0.4653 0.1119 0.3646 0.3646 0.2767 0.2767 0.3191 0.3058 0.2920
0.2693 0.2532 0.2487 0.2389 0.2124 0.2026 0.1855 0.1806 0.1716 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.24460730
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403694.71103490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82295246
PAW double counting = 61346.54159951 -59724.80405341
entropy T*S EENTRO = -0.00085882
eigenvalues EBANDS = -2556.60441780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22812655 eV
energy without entropy = -416.22726773 energy(sigma->0) = -416.22784028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10831
total energy-change (2. order) :-0.4543670E-01 (-0.2049681E-03)
number of electron 674.0000010 magnetization 0.3966152
augmentation part 200.1921976 magnetization 0.3820714
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.023434 electrons x Angstroem
Tr[quadrupol] -14373.117215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.110063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26517E-01 rms(broyden)= 0.26516E-01
rms(prec ) = 0.32130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
23.1154 6.9972 2.5465 2.5465 1.8582 1.8582 1.9134 1.3517 1.3517 1.1625
1.1625 1.0118 1.0118 0.8008 0.8008 0.7076 0.7076 0.6339 0.6339 0.6865
0.5919 0.5919 0.4375 0.1119 0.3738 0.2767 0.2767 0.3377 0.3057 0.3057
0.2817 0.2026 0.2124 0.2390 0.2477 0.2535 0.2535 0.1855 0.1806 0.1716
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76236558
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403692.47018571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76677192
PAW double counting = 61347.70274931 -59725.96137722
entropy T*S EENTRO = -0.00094550
eigenvalues EBANDS = -2558.35602074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27356325 eV
energy without entropy = -416.27261776 energy(sigma->0) = -416.27324809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11053
total energy-change (2. order) :-0.4415148E-01 (-0.1679117E-03)
number of electron 674.0000010 magnetization 0.2793362
augmentation part 200.1891711 magnetization 0.2323207
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.013413 electrons x Angstroem
Tr[quadrupol] -14373.062792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.595335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22469E-01 rms(broyden)= 0.22468E-01
rms(prec ) = 0.25254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4938
23.0045 9.4314 2.7013 2.7013 1.8611 1.8611 1.9909 1.3681 1.3681 1.4101
1.4101 1.0242 1.0242 0.8256 0.8256 0.7781 0.7781 0.6317 0.6317 0.6831
0.6162 0.6162 0.4581 0.1119 0.3934 0.3640 0.2767 0.2767 0.3291 0.3035
0.3010 0.2754 0.2026 0.2124 0.2538 0.2389 0.2479 0.2465 0.1855 0.1806
0.1716 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24764857
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403691.49620336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71902896
PAW double counting = 61352.45706274 -59730.74239584
entropy T*S EENTRO = -0.00117595
eigenvalues EBANDS = -2558.78475895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31771473 eV
energy without entropy = -416.31653878 energy(sigma->0) = -416.31732275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11645
total energy-change (2. order) :-0.1234083E+00 (-0.2291682E-03)
number of electron 674.0000010 magnetization 0.0999822
augmentation part 200.1892200 magnetization 0.0520056
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.001606 electrons x Angstroem
Tr[quadrupol] -14372.980542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.066479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15615E-01 rms(broyden)= 0.15614E-01
rms(prec ) = 0.18037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
23.2227 10.5390 2.7466 2.7466 1.8616 1.8616 1.8413 1.8413 1.3720 1.3720
1.2633 1.0323 1.0323 0.8342 0.8342 0.7964 0.7964 0.7339 0.6319 0.6319
0.6248 0.6248 0.5347 0.4571 0.1119 0.3786 0.3607 0.2767 0.2767 0.3256
0.3015 0.3015 0.2748 0.2026 0.2124 0.2535 0.2389 0.2485 0.2452 0.1855
0.1806 0.1716 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58583912
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403689.88361619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59486503
PAW double counting = 61357.59843119 -59735.93024068
entropy T*S EENTRO = -0.00132607
eigenvalues EBANDS = -2559.68815455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44112305 eV
energy without entropy = -416.43979698 energy(sigma->0) = -416.44068103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10620
total energy-change (2. order) :-0.3800892E-01 (-0.4631133E-04)
number of electron 674.0000010 magnetization 0.0005153
augmentation part 200.1913426 magnetization -0.0163929
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.008997 electrons x Angstroem
Tr[quadrupol] -14372.985141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.345660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80302E-02 rms(broyden)= 0.80297E-02
rms(prec ) = 0.87709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
23.3006 10.9927 2.6436 2.6436 1.8602 1.8602 2.0929 2.0929 1.3704 1.3704
1.0390 1.0390 0.8931 0.8931 0.9684 0.7941 0.7941 0.8334 0.7361 0.6323
0.6323 0.6237 0.6237 0.4686 0.1119 0.3768 0.3768 0.2767 0.2767 0.3378
0.3171 0.3074 0.2953 0.2732 0.2026 0.2124 0.2536 0.2389 0.2485 0.2443
0.1855 0.1806 0.1716 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30665585
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403689.97675439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55918014
PAW double counting = 61355.43086810 -59733.75398415
entropy T*S EENTRO = -0.00129496
eigenvalues EBANDS = -2559.32688166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47913197 eV
energy without entropy = -416.47783701 energy(sigma->0) = -416.47870032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.1135298E-01 (-0.2298233E-04)
number of electron 674.0000010 magnetization 0.0085943
augmentation part 200.1917256 magnetization 0.0117807
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.014552 electrons x Angstroem
Tr[quadrupol] -14373.007156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.559075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73920E-02 rms(broyden)= 0.73916E-02
rms(prec ) = 0.77978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
23.5143 11.1747 2.6575 1.6037 1.6037 1.8542 1.7692 1.7692 1.3649 1.3649
1.0096 1.0096 0.7881 0.7881 0.7995 0.6326 0.6326 0.5059 0.5059 0.5167
0.3800 0.3800 0.1679 0.1716 0.1952 0.1952 0.1810 0.1856 0.2099 0.3418
0.3418 0.3176 0.3076 0.2998 0.2998 0.2752 0.2520 0.2520 0.2456 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09323749
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403690.84095129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55568053
PAW double counting = 61353.52929347 -59731.83755310
entropy T*S EENTRO = -0.00118949
eigenvalues EBANDS = -2558.27208166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49048495 eV
energy without entropy = -416.48929546 energy(sigma->0) = -416.49008845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9123
total energy-change (2. order) :-0.2170429E-02 (-0.7137675E-05)
number of electron 674.0000010 magnetization 0.0068647
augmentation part 200.1919548 magnetization 0.0127570
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.016639 electrons x Angstroem
Tr[quadrupol] -14373.013407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.639240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48295E-02 rms(broyden)= 0.48292E-02
rms(prec ) = 0.56682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
23.4655 11.5167 2.6651 2.0587 1.5928 1.5928 1.8078 1.8078 1.3615 1.3615
1.0584 1.0584 0.9777 0.7886 0.7886 0.7295 0.5123 0.5123 0.5952 0.5416
0.5416 0.4167 0.3696 0.3406 0.3406 0.1679 0.1716 0.1971 0.1971 0.1810
0.1856 0.2094 0.3023 0.3100 0.3076 0.2816 0.2713 0.2520 0.2520 0.2457
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01307018
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403691.23115558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55431247
PAW double counting = 61355.42710519 -59733.76472697
entropy T*S EENTRO = -0.00124625
eigenvalues EBANDS = -2557.77309352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49265538 eV
energy without entropy = -416.49140913 energy(sigma->0) = -416.49223996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9005
total energy-change (2. order) :-0.6410155E-02 (-0.7995359E-05)
number of electron 674.0000010 magnetization -0.0059619
augmentation part 200.1911370 magnetization -0.0010199
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.021999 electrons x Angstroem
Tr[quadrupol] -14373.044653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.779553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42389E-02 rms(broyden)= 0.42386E-02
rms(prec ) = 0.51923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
23.4599 11.7450 2.7222 2.1652 1.9040 1.9040 1.5905 1.5905 1.3262 1.3262
1.1232 1.1232 1.1599 0.7966 0.7966 0.7442 0.6480 0.5628 0.5628 0.5029
0.5029 0.4096 0.4096 0.1679 0.1716 0.1940 0.1940 0.1812 0.1857 0.2097
0.3466 0.3466 0.3183 0.3183 0.3077 0.2990 0.2779 0.2689 0.2423 0.2448
0.2518 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87275144
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403692.41709400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55505133
PAW double counting = 61355.22808161 -59733.57350304
entropy T*S EENTRO = -0.00127188
eigenvalues EBANDS = -2556.44616009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49906553 eV
energy without entropy = -416.49779365 energy(sigma->0) = -416.49864157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8590
total energy-change (2. order) :-0.4051751E-02 (-0.5740337E-05)
number of electron 674.0000010 magnetization -0.0124780
augmentation part 200.1906873 magnetization -0.0073259
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.026652 electrons x Angstroem
Tr[quadrupol] -14373.079289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.864904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26210E-02 rms(broyden)= 0.26206E-02
rms(prec ) = 0.28413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
23.4664 11.8040 2.7878 2.5271 1.6218 1.6218 1.8137 1.8137 1.6060 1.3539
1.3539 1.0732 1.0732 0.8001 0.8001 0.7212 0.7212 0.5947 0.5947 0.5124
0.5124 0.4968 0.4172 0.3727 0.3358 0.3322 0.3322 0.1682 0.1718 0.1718
0.1793 0.1852 0.1963 0.2103 0.3077 0.2991 0.2991 0.2746 0.2411 0.2447
0.2494 0.2525 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.78739333
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403693.65090335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55795123
PAW double counting = 61354.29457437 -59732.64406785
entropy T*S EENTRO = -0.00128163
eigenvalues EBANDS = -2555.12986248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50311728 eV
energy without entropy = -416.50183565 energy(sigma->0) = -416.50269007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7282
total energy-change (2. order) :-0.1392547E-02 (-0.1980410E-05)
number of electron 674.0000010 magnetization -0.0057785
augmentation part 200.1907019 magnetization 0.0005214
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.029671 electrons x Angstroem
Tr[quadrupol] -14373.097527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -0.962857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22250E-02 rms(broyden)= 0.22247E-02
rms(prec ) = 0.24041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
23.4698 11.8603 3.1792 2.6740 1.6340 1.6340 1.7695 1.7695 1.8056 1.3638
1.3638 1.0886 1.0886 0.7838 0.7838 0.8063 0.8063 0.5201 0.5201 0.6065
0.5547 0.5547 0.4738 0.3977 0.3619 0.3394 0.3394 0.1680 0.1717 0.1777
0.1777 0.1851 0.1958 0.2102 0.3032 0.3032 0.3069 0.2900 0.2739 0.2415
0.2447 0.2524 0.2506 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68943528
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403694.44076106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55996673
PAW double counting = 61353.66342540 -59732.01498373
entropy T*S EENTRO = -0.00128158
eigenvalues EBANDS = -2554.24338998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50450983 eV
energy without entropy = -416.50322826 energy(sigma->0) = -416.50408264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6827
total energy-change (2. order) :-0.7881862E-03 (-0.1253813E-05)
number of electron 674.0000010 magnetization 0.0127821
augmentation part 200.1904328 magnetization 0.0177225
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.032573 electrons x Angstroem
Tr[quadrupol] -14373.116206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -0.959866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22158E-02 rms(broyden)= 0.22155E-02
rms(prec ) = 0.28230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
18.7890 11.8892 2.6966 2.6966 2.0341 1.6411 1.6411 1.4513 1.4513 1.0741
1.0741 0.8910 0.8232 0.8232 0.6489 0.6489 0.5487 0.5487 0.5601 0.5601
0.0970 0.3932 0.3932 0.4045 0.3553 0.1678 0.1715 0.1804 0.1855 0.2116
0.3302 0.3116 0.2947 0.2801 0.2801 0.2642 0.2376 0.2485 0.2431 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69242126
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403695.10050890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56221406
PAW double counting = 61353.16886775 -59731.51924357
entropy T*S EENTRO = -0.00129249
eigenvalues EBANDS = -2553.59083524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50529802 eV
energy without entropy = -416.50400553 energy(sigma->0) = -416.50486719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6753
total energy-change (2. order) :-0.8365474E-03 (-0.1078275E-05)
number of electron 674.0000010 magnetization 0.0051333
augmentation part 200.1897793 magnetization 0.0051332
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.034629 electrons x Angstroem
Tr[quadrupol] -14373.137279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -0.813812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13534E-02 rms(broyden)= 0.13529E-02
rms(prec ) = 0.16987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
18.9082 11.9530 2.9477 2.6829 2.0940 1.6880 1.6880 1.5330 1.5330 1.0540
1.0540 1.0873 0.8211 0.8211 0.6872 0.6872 0.5342 0.5342 0.5745 0.5243
0.5243 0.0983 0.4070 0.3877 0.3877 0.3540 0.1678 0.1715 0.1805 0.1855
0.2116 0.3234 0.3120 0.2932 0.2794 0.2794 0.2642 0.2362 0.2429 0.2482
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83847165
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403695.66415404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56456901
PAW double counting = 61352.78131071 -59731.12788880
entropy T*S EENTRO = -0.00128493
eigenvalues EBANDS = -2553.18023727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50613456 eV
energy without entropy = -416.50484964 energy(sigma->0) = -416.50570625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6476
total energy-change (2. order) :-0.7247668E-03 (-0.5386743E-06)
number of electron 674.0000010 magnetization -0.0096637
augmentation part 200.1898400 magnetization -0.0089254
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.035518 electrons x Angstroem
Tr[quadrupol] -14373.151105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -0.622762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70402E-03 rms(broyden)= 0.70318E-03
rms(prec ) = 0.76634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
18.9629 11.9741 3.1354 2.6818 2.1857 1.7085 1.7085 1.4994 1.4994 1.3561
1.0606 1.0606 0.8291 0.8291 0.7142 0.7142 0.6373 0.5371 0.5371 0.5421
0.5421 0.0923 0.3951 0.3951 0.4025 0.3697 0.3538 0.1678 0.1715 0.1805
0.1855 0.2121 0.3124 0.3124 0.2933 0.2797 0.2761 0.2641 0.2360 0.2482
0.2429 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02951903
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403695.89177242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56472481
PAW double counting = 61352.37941177 -59730.72529010
entropy T*S EENTRO = -0.00127647
eigenvalues EBANDS = -2553.14525506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50685933 eV
energy without entropy = -416.50558286 energy(sigma->0) = -416.50643384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6314
total energy-change (2. order) :-0.4890027E-03 (-0.3876060E-06)
number of electron 674.0000010 magnetization -0.0125849
augmentation part 200.1900698 magnetization -0.0089294
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.037958 electrons x Angstroem
Tr[quadrupol] -14373.081617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -2.024587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16441E-02 rms(broyden)= 0.16437E-02
rms(prec ) = 0.22315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
18.8989 11.9842 3.4866 2.6738 2.1337 1.8515 1.6882 1.6882 1.4912 1.4912
1.0334 1.0334 0.8245 0.8245 0.8191 0.6601 0.6601 0.5539 0.5539 0.0540
0.5509 0.5264 0.5264 0.3954 0.3954 0.4038 0.3583 0.3530 0.1679 0.1715
0.1804 0.1855 0.2121 0.3129 0.3067 0.2934 0.2801 0.2752 0.2642 0.2361
0.2481 0.2430 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.62768889
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.01290166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56446402
PAW double counting = 61352.09769928 -59730.44324664
entropy T*S EENTRO = -0.00127003
eigenvalues EBANDS = -2551.62286131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50734833 eV
energy without entropy = -416.50607831 energy(sigma->0) = -416.50692499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4324
total energy-change (2. order) :-0.2513991E-03 (-0.1819093E-06)
number of electron 674.0000010 magnetization -0.0087737
augmentation part 200.1900554 magnetization -0.0047881
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.039593 electrons x Angstroem
Tr[quadrupol] -14373.045944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -2.820548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17535E-02 rms(broyden)= 0.17532E-02
rms(prec ) = 0.24624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
19.0765 12.0025 3.9679 2.6513 2.1108 2.1108 1.5127 1.5127 1.6166 1.6166
1.0609 1.0609 0.8427 0.8427 0.7983 0.7983 0.0552 0.5722 0.5722 0.6127
0.6127 0.5615 0.5615 0.4186 0.4026 0.3914 0.1679 0.1715 0.1804 0.1855
0.3586 0.3380 0.3380 0.2115 0.3124 0.3007 0.2947 0.2336 0.2631 0.2430
0.2482 0.2456 0.2748 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83172454
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.11175739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56455361
PAW double counting = 61352.11265326 -59730.45867514
entropy T*S EENTRO = -0.00127215
eigenvalues EBANDS = -2550.72790556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50759973 eV
energy without entropy = -416.50632758 energy(sigma->0) = -416.50717568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3821
total energy-change (2. order) :-0.1083615E-03 (-0.1078319E-06)
number of electron 674.0000010 magnetization -0.0086909
augmentation part 200.1900163 magnetization -0.0057131
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.039981 electrons x Angstroem
Tr[quadrupol] -14373.035528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -3.086770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87414E-03 rms(broyden)= 0.87349E-03
rms(prec ) = 0.11458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
12.3084 12.3084 4.1097 2.6236 2.1417 1.4870 1.4870 1.7194 1.3159 1.1212
0.9295 0.9295 0.9051 0.7756 0.6478 0.6478 0.0443 0.6537 0.5717 0.5717
0.5110 0.5110 0.4096 0.3883 0.1679 0.1713 0.1803 0.1855 0.3449 0.3449
0.3172 0.3172 0.3010 0.2898 0.2756 0.2714 0.2366 0.2483 0.2447 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56550166
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.19563828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56482608
PAW double counting = 61352.17699928 -59730.52352236
entropy T*S EENTRO = -0.00127067
eigenvalues EBANDS = -2550.37768290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50770809 eV
energy without entropy = -416.50643742 energy(sigma->0) = -416.50728454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4779
total energy-change (2. order) :-0.7068806E-04 (-0.1385849E-06)
number of electron 674.0000010 magnetization -0.0087491
augmentation part 200.1900527 magnetization -0.0054517
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.039910 electrons x Angstroem
Tr[quadrupol] -14373.037075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -3.081295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62410E-03 rms(broyden)= 0.62318E-03
rms(prec ) = 0.67062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
12.4166 12.4166 4.2919 2.6259 2.1080 1.8939 1.5398 1.5398 1.3287 1.1582
0.9312 0.9312 0.9178 0.6496 0.6496 0.7665 0.0368 0.6817 0.6817 0.5697
0.5697 0.4755 0.4093 0.3900 0.1679 0.1713 0.1802 0.1857 0.3564 0.3371
0.3371 0.3150 0.3150 0.2914 0.2888 0.2750 0.2715 0.2363 0.2479 0.2446
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57097698
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.28545553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56508139
PAW double counting = 61352.19598540 -59730.54319216
entropy T*S EENTRO = -0.00126802
eigenvalues EBANDS = -2550.29298594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50777878 eV
energy without entropy = -416.50651076 energy(sigma->0) = -416.50735611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4047
total energy-change (2. order) :-0.1205481E-03 (-0.8072512E-07)
number of electron 674.0000010 magnetization -0.0066276
augmentation part 200.1900120 magnetization -0.0036202
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.039644 electrons x Angstroem
Tr[quadrupol] -14373.042305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -2.942478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91613E-03 rms(broyden)= 0.91551E-03
rms(prec ) = 0.12211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
12.5374 12.5374 4.2926 2.6304 2.1489 2.1489 1.4444 1.4444 1.3319 1.1750
0.9713 0.9713 0.9873 0.8524 0.7631 0.6406 0.6406 0.0353 0.6662 0.5697
0.5697 0.5014 0.4508 0.1679 0.1713 0.1803 0.1856 0.3883 0.3883 0.3637
0.3494 0.3494 0.3158 0.3113 0.2351 0.2480 0.2426 0.2446 0.2901 0.2836
0.2711 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70979486
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.33561448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56513640
PAW double counting = 61352.21444205 -59730.56123700
entropy T*S EENTRO = -0.00127059
eigenvalues EBANDS = -2550.38222968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50789933 eV
energy without entropy = -416.50662874 energy(sigma->0) = -416.50747580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.5537531E-04 (-0.3935515E-07)
number of electron 674.0000010 magnetization -0.0039783
augmentation part 200.1900088 magnetization -0.0015802
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.039395 electrons x Angstroem
Tr[quadrupol] -14373.045891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -2.806421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90935E-03 rms(broyden)= 0.90875E-03
rms(prec ) = 0.12637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
12.5518 12.5518 4.2963 2.6306 2.5473 2.0980 1.3326 1.3326 1.3508 1.0961
1.0961 1.2035 1.0259 0.9179 0.6455 0.6455 0.7511 0.0353 0.6597 0.6327
0.5707 0.5707 0.4116 0.4116 0.4103 0.1679 0.1713 0.1803 0.1855 0.3899
0.3534 0.3427 0.3192 0.3192 0.3070 0.2900 0.2348 0.2787 0.2720 0.2665
0.2478 0.2445 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84585223
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.32538735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56500220
PAW double counting = 61352.25686725 -59730.60342000
entropy T*S EENTRO = -0.00127069
eigenvalues EBANDS = -2550.52867745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50795471 eV
energy without entropy = -416.50668401 energy(sigma->0) = -416.50753114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.4593482E-04 (-0.2930218E-07)
number of electron 674.0000010 magnetization -0.0011945
augmentation part 200.1900040 magnetization 0.0004717
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.039289 electrons x Angstroem
Tr[quadrupol] -14373.049071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -2.681656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57488E-03 rms(broyden)= 0.57393E-03
rms(prec ) = 0.78850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
12.6164 12.6164 4.3053 2.7348 2.6449 2.1260 1.4494 1.4494 1.3741 1.2179
1.0296 1.0296 1.0151 1.0151 0.8204 0.6508 0.6508 0.0311 0.6542 0.6542
0.5812 0.5812 0.4984 0.4984 0.1679 0.1713 0.1803 0.1855 0.3941 0.3941
0.3595 0.3421 0.3421 0.3222 0.3161 0.2972 0.2900 0.2765 0.2712 0.2348
0.2521 0.2475 0.2442 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97061695
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.31365885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56491762
PAW double counting = 61352.28432678 -59730.63062940
entropy T*S EENTRO = -0.00127028
eigenvalues EBANDS = -2550.66538256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50800064 eV
energy without entropy = -416.50673036 energy(sigma->0) = -416.50757721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3474
total energy-change (2. order) :-0.7046282E-04 (-0.5036678E-07)
number of electron 674.0000010 magnetization -0.0022241
augmentation part 200.1899441 magnetization -0.0014216
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.039239 electrons x Angstroem
Tr[quadrupol] -14373.052208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -2.561202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26803E-03 rms(broyden)= 0.26597E-03
rms(prec ) = 0.33076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
11.9482 4.2656 4.2656 3.3352 2.3561 2.1442 1.3754 1.3754 1.0641 1.0641
1.0892 1.0002 0.8158 0.8158 0.7933 0.0203 0.6417 0.6417 0.5786 0.5120
0.4613 0.4613 0.4289 0.4289 0.3908 0.1712 0.1678 0.1843 0.3435 0.3220
0.3096 0.2307 0.2968 0.2442 0.2442 0.2482 0.2831 0.2642 0.2703 0.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.09107148
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.33175216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56494660
PAW double counting = 61352.30666303 -59730.65276177
entropy T*S EENTRO = -0.00127239
eigenvalues EBANDS = -2550.76804500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50807110 eV
energy without entropy = -416.50679871 energy(sigma->0) = -416.50764697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.1049024E-03 (-0.5629538E-07)
number of electron 674.0000010 magnetization -0.0005436
augmentation part 200.1899197 magnetization 0.0002734
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.039130 electrons x Angstroem
Tr[quadrupol] -14373.055367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction -2.437346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24207E-03 rms(broyden)= 0.23980E-03
rms(prec ) = 0.24794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
12.1116 4.4827 4.4827 3.4889 2.2276 2.1356 1.4989 1.2807 1.2807 1.1379
1.1379 1.0210 0.8141 0.8141 0.7983 0.0207 0.6360 0.6360 0.6036 0.6036
0.4406 0.4406 0.4695 0.4695 0.3956 0.1711 0.1678 0.1842 0.3753 0.2060
0.3281 0.3168 0.3036 0.2939 0.2432 0.2437 0.2481 0.2576 0.2651 0.2712
0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21492756
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.34058518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56488566
PAW double counting = 61352.29637659 -59730.64231247
entropy T*S EENTRO = -0.00127320
eigenvalues EBANDS = -2550.88327405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50817601 eV
energy without entropy = -416.50690280 energy(sigma->0) = -416.50775160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3220
total energy-change (2. order) :-0.4958049E-04 (-0.3434621E-07)
number of electron 674.0000010 magnetization 0.0007933
augmentation part 200.1899084 magnetization 0.0011043
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.038883 electrons x Angstroem
Tr[quadrupol] -14373.065400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -2.189909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32031E-03 rms(broyden)= 0.31859E-03
rms(prec ) = 0.43070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
12.1402 4.7559 3.7359 3.7359 2.1304 1.9416 1.9416 1.3600 1.3600 1.1614
1.1614 1.0063 0.8107 0.8107 0.7988 0.7251 0.6566 0.6566 0.0179 0.6042
0.4578 0.4578 0.4367 0.4367 0.4252 0.3960 0.1678 0.1711 0.1842 0.1916
0.3276 0.3221 0.3044 0.3044 0.2974 0.2389 0.2428 0.2474 0.2474 0.2608
0.2777 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.46236557
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.34812914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56489382
PAW double counting = 61352.32221647 -59730.66814116
entropy T*S EENTRO = -0.00127223
eigenvalues EBANDS = -2551.12323802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50822559 eV
energy without entropy = -416.50695336 energy(sigma->0) = -416.50780151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3028
total energy-change (2. order) :-0.3702296E-04 (-0.3163994E-07)
number of electron 674.0000010 magnetization -0.0000923
augmentation part 200.1898942 magnetization -0.0001504
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.038781 electrons x Angstroem
Tr[quadrupol] -14373.069529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -2.068459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18655E-03 rms(broyden)= 0.18361E-03
rms(prec ) = 0.24502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1603
12.1676 4.8806 3.8175 3.8175 2.1508 2.1508 2.1717 1.2957 1.2957 1.2977
1.2977 0.8173 0.8173 1.0238 0.8724 0.7970 0.0185 0.6470 0.6470 0.6627
0.6076 0.4534 0.4534 0.4690 0.4310 0.4310 0.3890 0.1677 0.1710 0.1834
0.1906 0.2073 0.3335 0.3199 0.3050 0.3007 0.2431 0.2469 0.2469 0.2669
0.2669 0.2834 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58381516
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.34606026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56490082
PAW double counting = 61352.33681639 -59730.68274368
entropy T*S EENTRO = -0.00127274
eigenvalues EBANDS = -2551.24679740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50826261 eV
energy without entropy = -416.50698987 energy(sigma->0) = -416.50783836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2882
total energy-change (2. order) :-0.4265754E-04 (-0.2837814E-07)
number of electron 674.0000010 magnetization -0.0005834
augmentation part 200.1898925 magnetization -0.0004722
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.038666 electrons x Angstroem
Tr[quadrupol] -14373.073808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -1.946936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95871E-04 rms(broyden)= 0.90006E-04
rms(prec ) = 0.98810E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
12.2034 5.0590 3.8840 3.8840 2.3305 2.3207 2.1775 1.3740 1.3740 1.3587
1.3587 1.0359 0.8196 0.8196 0.9079 0.8024 0.7122 0.6626 0.6626 0.0224
0.6019 0.5034 0.4495 0.4495 0.4360 0.4360 0.3847 0.3808 0.1677 0.1710
0.1830 0.1873 0.2030 0.3234 0.3182 0.2997 0.2997 0.2420 0.2467 0.2467
0.2662 0.2662 0.2792 0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70533845
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.33556222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56484612
PAW double counting = 61352.32598548 -59730.67194621
entropy T*S EENTRO = -0.00127267
eigenvalues EBANDS = -2551.37877332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50830527 eV
energy without entropy = -416.50703260 energy(sigma->0) = -416.50788104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2873
total energy-change (2. order) :-0.2947803E-04 (-0.2639768E-07)
number of electron 674.0000010 magnetization 0.0005652
augmentation part 200.1898949 magnetization 0.0007666
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.038519 electrons x Angstroem
Tr[quadrupol] -14373.084123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -1.709699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85921E-04 rms(broyden)= 0.79331E-04
rms(prec ) = 0.91251E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
12.2954 6.7131 4.9765 3.8251 2.3398 2.0286 2.0286 1.3951 1.3089 1.0378
1.0378 0.9440 0.7187 0.7187 0.0242 0.6755 0.6755 0.6501 0.6162 0.6162
0.4483 0.4483 0.4490 0.3910 0.3723 0.3723 0.1710 0.1677 0.1895 0.2102
0.3234 0.3139 0.3015 0.2866 0.2382 0.2434 0.2473 0.2779 0.2586 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94257544
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.32279795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56476367
PAW double counting = 61352.32075861 -59730.66676080
entropy T*S EENTRO = -0.00127235
eigenvalues EBANDS = -2551.62868047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50833474 eV
energy without entropy = -416.50706239 energy(sigma->0) = -416.50791063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2513
total energy-change (2. order) :-0.1224275E-04 (-0.1164510E-07)
number of electron 674.0000010 magnetization -0.0001247
augmentation part 200.1898850 magnetization -0.0002059
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.038382 electrons x Angstroem
Tr[quadrupol] -14373.130018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -0.787501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11600E-03 rms(broyden)= 0.11121E-03
rms(prec ) = 0.15217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
12.3281 6.5458 6.2131 3.8277 2.4974 2.0270 2.0270 1.5183 1.2409 1.2409
1.0371 1.0371 0.7365 0.7365 0.7331 0.7331 0.0269 0.6620 0.6174 0.6174
0.4299 0.4299 0.5048 0.4536 0.3951 0.3672 0.3672 0.1708 0.1677 0.1838
0.1886 0.2198 0.3236 0.3076 0.2961 0.2797 0.2770 0.2632 0.2434 0.2487
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86477454
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.32883209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56479934
PAW double counting = 61352.32504894 -59730.67108977
entropy T*S EENTRO = -0.00127316
eigenvalues EBANDS = -2552.54485389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50834699 eV
energy without entropy = -416.50707383 energy(sigma->0) = -416.50792260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.1675908E-04 (-0.2836544E-07)
number of electron 674.0000010 magnetization -0.0006259
augmentation part 200.1898878 magnetization -0.0005811
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.038484 electrons x Angstroem
Tr[quadrupol] -14373.140877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -0.559948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12091E-03 rms(broyden)= 0.11631E-03
rms(prec ) = 0.16659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
12.3067 6.8341 6.8341 3.8376 2.5037 2.0345 2.0345 1.6152 1.3638 1.3638
1.0504 1.0504 0.8203 0.7367 0.7367 0.6854 0.6854 0.6435 0.6435 0.0252
0.5345 0.4225 0.4225 0.4634 0.4009 0.3693 0.3693 0.1677 0.1708 0.1799
0.1886 0.2201 0.3398 0.3093 0.3093 0.2414 0.2500 0.2481 0.2620 0.2766
0.2807 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09232736
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.32116704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56474193
PAW double counting = 61352.30830804 -59730.65430833
entropy T*S EENTRO = -0.00127317
eigenvalues EBANDS = -2552.78007163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50836375 eV
energy without entropy = -416.50709058 energy(sigma->0) = -416.50793936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2470
total energy-change (2. order) :-0.5613154E-05 (-0.1172436E-07)
number of electron 674.0000010 magnetization -0.0006259
augmentation part 200.1898878 magnetization -0.0005811
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.038498 electrons x Angstroem
Tr[quadrupol] -14373.146510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -0.445283 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20699164
Ewald energy TEWEN = 353801.33244579
-Hartree energ DENC = -403696.31977828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56472317
PAW double counting = 61352.30316615 -59730.64915972
entropy T*S EENTRO = -0.00127326
eigenvalues EBANDS = -2552.89611816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50836936 eV
energy without entropy = -416.50709610 energy(sigma->0) = -416.50794494
--------------------------------------------------------------------------------------------------------
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 -73.8951 2 -73.8872 3 -73.8883 4 -73.8985 5 -73.8956
6 -73.8980 7 -73.8923 8 -73.8983 9 -73.9052 10 -73.8854
11 -73.8970 12 -73.8841 13 -73.9013 14 -73.8950 15 -73.8995
16 -73.8894 17 -74.4085 18 -74.4229 19 -74.4055 20 -74.4095
21 -74.4076 22 -74.4201 23 -74.4024 24 -74.4240 25 -74.4110
26 -74.4094 27 -74.4127 28 -74.4087 29 -74.4210 30 -74.4168
31 -74.4164 32 -74.4193 33 -74.4337 34 -74.4093 35 -74.4353
36 -74.4150 37 -74.4081 38 -74.3999 39 -74.4120 40 -74.4119
41 -74.4123 42 -74.4077 43 -74.4140 44 -74.4065 45 -74.3945
46 -74.4115 47 -74.4371 48 -74.4020 49 -73.9040 50 -73.8835
51 -73.9266 52 -73.8953 53 -73.9605 54 -73.8651 55 -73.9047
56 -73.8969 57 -73.8956 58 -73.8927 59 -73.8959 60 -73.8945
61 -73.9052 62 -73.9534 63 -73.8791 64 -73.9019 65 -40.3388
66 -38.8768 67 -39.4976 68 -40.0533 69 -76.2907 70 -76.2879
71 -76.6962 72 -76.1065 73 -95.0498
E-fermi : -0.2439 XC(G=0): -5.1315 alpha+bet : -5.3845
Fermi energy: -0.2439121733
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5031 1.00000
2 -21.1105 1.00000
3 -20.7639 1.00000
4 -19.5329 1.00000
5 -11.9485 1.00000
6 -9.8458 1.00000
7 -9.3369 1.00000
8 -8.5766 1.00000
9 -8.4789 1.00000
10 -8.0088 1.00000
11 -8.0054 1.00000
12 -8.0037 1.00000
13 -8.0025 1.00000
14 -8.0010 1.00000
15 -7.9961 1.00000
16 -7.3936 1.00000
17 -7.3240 1.00000
18 -7.2166 1.00000
19 -7.0756 1.00000
20 -7.0732 1.00000
21 -7.0702 1.00000
22 -6.9344 1.00000
23 -6.9312 1.00000
24 -6.9306 1.00000
25 -6.9249 1.00000
26 -6.9144 1.00000
27 -6.9129 1.00000
28 -6.9097 1.00000
29 -6.9081 1.00000
30 -6.9074 1.00000
31 -6.6284 1.00000
32 -6.4772 1.00000
33 -6.4696 1.00000
34 -6.4681 1.00000
35 -6.4606 1.00000
36 -6.1920 1.00000
37 -6.1706 1.00000
38 -6.1687 1.00000
39 -6.1652 1.00000
40 -6.1639 1.00000
41 -6.1612 1.00000
42 -6.1608 1.00000
43 -6.1577 1.00000
44 -6.1568 1.00000
45 -6.1555 1.00000
46 -6.1536 1.00000
47 -6.1506 1.00000
48 -6.1497 1.00000
49 -6.1462 1.00000
50 -6.1452 1.00000
51 -6.0655 1.00000
52 -6.0601 1.00000
53 -6.0594 1.00000
54 -6.0051 1.00000
55 -6.0022 1.00000
56 -5.9995 1.00000
57 -5.9973 1.00000
58 -5.9955 1.00000
59 -5.9926 1.00000
60 -5.8451 1.00000
61 -5.8084 1.00000
62 -5.8052 1.00000
63 -5.8018 1.00000
64 -5.7963 1.00000
65 -5.7938 1.00000
66 -5.6848 1.00000
67 -5.6815 1.00000
68 -5.6779 1.00000
69 -5.6763 1.00000
70 -5.6731 1.00000
71 -5.6721 1.00000
72 -5.4100 1.00000
73 -5.3326 1.00000
74 -5.3305 1.00000
75 -5.3281 1.00000
76 -5.3261 1.00000
77 -5.3252 1.00000
78 -5.3058 1.00000
79 -5.2366 1.00000
80 -5.2330 1.00000
81 -5.1961 1.00000
82 -5.1819 1.00000
83 -5.1770 1.00000
84 -5.1665 1.00000
85 -5.1641 1.00000
86 -5.1628 1.00000
87 -5.1486 1.00000
88 -5.1298 1.00000
89 -5.1268 1.00000
90 -5.1237 1.00000
91 -5.1230 1.00000
92 -5.1217 1.00000
93 -5.0997 1.00000
94 -4.7345 1.00000
95 -4.7273 1.00000
96 -4.7213 1.00000
97 -4.7127 1.00000
98 -4.7113 1.00000
99 -4.7072 1.00000
100 -4.6681 1.00000
101 -4.6654 1.00000
102 -4.6618 1.00000
103 -4.6598 1.00000
104 -4.6574 1.00000
105 -4.6552 1.00000
106 -4.6530 1.00000
107 -4.6516 1.00000
108 -4.6509 1.00000
109 -4.6494 1.00000
110 -4.6435 1.00000
111 -4.6262 1.00000
112 -4.5320 1.00000
113 -4.5275 1.00000
114 -4.5231 1.00000
115 -4.5214 1.00000
116 -4.5203 1.00000
117 -4.5169 1.00000
118 -4.3139 1.00000
119 -4.2538 1.00000
120 -4.2381 1.00000
121 -4.2361 1.00000
122 -4.2304 1.00000
123 -4.2227 1.00000
124 -4.2203 1.00000
125 -4.2176 1.00000
126 -4.2138 1.00000
127 -4.1623 1.00000
128 -4.1485 1.00000
129 -4.1428 1.00000
130 -4.1376 1.00000
131 -4.1035 1.00000
132 -4.0854 1.00000
133 -4.0758 1.00000
134 -4.0730 1.00000
135 -4.0658 1.00000
136 -4.0650 1.00000
137 -4.0525 1.00000
138 -3.9724 1.00000
139 -3.9297 1.00000
140 -3.9279 1.00000
141 -3.9269 1.00000
142 -3.9229 1.00000
143 -3.9159 1.00000
144 -3.9121 1.00000
145 -3.9092 1.00000
146 -3.9081 1.00000
147 -3.8396 1.00000
148 -3.7980 1.00000
149 -3.7961 1.00000
150 -3.7000 1.00000
151 -3.6973 1.00000
152 -3.6917 1.00000
153 -3.6898 1.00000
154 -3.6879 1.00000
155 -3.6817 1.00000
156 -3.6059 1.00000
157 -3.6004 1.00000
158 -3.5950 1.00000
159 -3.4669 1.00000
160 -3.4435 1.00000
161 -3.4415 1.00000
162 -3.4381 1.00000
163 -3.4361 1.00000
164 -3.4322 1.00000
165 -3.4170 1.00000
166 -3.3550 1.00000
167 -3.3363 1.00000
168 -3.3354 1.00000
169 -3.3275 1.00000
170 -3.3236 1.00000
171 -3.3192 1.00000
172 -3.3156 1.00000
173 -3.2812 1.00000
174 -3.2798 1.00000
175 -3.2634 1.00000
176 -3.2578 1.00000
177 -3.2494 1.00000
178 -3.2486 1.00000
179 -3.2457 1.00000
180 -3.2429 1.00000
181 -3.2408 1.00000
182 -3.2388 1.00000
183 -3.2372 1.00000
184 -3.2347 1.00000
185 -3.2323 1.00000
186 -3.2304 1.00000
187 -3.2269 1.00000
188 -3.2237 1.00000
189 -3.2221 1.00000
190 -3.2169 1.00000
191 -3.2157 1.00000
192 -3.2123 1.00000
193 -3.1985 1.00000
194 -3.1487 1.00000
195 -3.1129 1.00000
196 -3.1102 1.00000
197 -3.1019 1.00000
198 -3.0963 1.00000
199 -3.0941 1.00000
200 -3.0766 1.00000
201 -3.0647 1.00000
202 -3.0436 1.00000
203 -3.0380 1.00000
204 -3.0298 1.00000
205 -3.0232 1.00000
206 -3.0161 1.00000
207 -2.9761 1.00000
208 -2.9559 1.00000
209 -2.9434 1.00000
210 -2.9380 1.00000
211 -2.9324 1.00000
212 -2.9175 1.00000
213 -2.9119 1.00000
214 -2.9075 1.00000
215 -2.8964 1.00000
216 -2.7073 1.00000
217 -2.6358 1.00000
218 -2.5409 1.00000
219 -2.5393 1.00000
220 -2.5328 1.00000
221 -2.5300 1.00000
222 -2.5269 1.00000
223 -2.5252 1.00000
224 -2.4768 1.00000
225 -2.4753 1.00000
226 -2.4674 1.00000
227 -2.4671 1.00000
228 -2.4656 1.00000
229 -2.4524 1.00000
230 -2.4333 1.00000
231 -2.4152 1.00000
232 -2.4085 1.00000
233 -2.4031 1.00000
234 -2.3501 1.00000
235 -2.3308 1.00000
236 -2.3106 1.00000
237 -2.2684 1.00000
238 -2.2630 1.00000
239 -2.2617 1.00000
240 -2.2579 1.00000
241 -2.2568 1.00000
242 -2.2516 1.00000
243 -2.1798 1.00000
244 -2.1727 1.00000
245 -2.1710 1.00000
246 -2.1609 1.00000
247 -2.1345 1.00000
248 -2.0612 1.00000
249 -1.8937 1.00000
250 -1.8822 1.00000
251 -1.8765 1.00000
252 -1.8722 1.00000
253 -1.8707 1.00000
254 -1.8665 1.00000
255 -1.8328 1.00000
256 -1.8137 1.00000
257 -1.7980 1.00000
258 -1.7946 1.00000
259 -1.7893 1.00000
260 -1.7866 1.00000
261 -1.7850 1.00000
262 -1.7820 1.00000
263 -1.7594 1.00000
264 -1.7583 1.00000
265 -1.7541 1.00000
266 -1.7509 1.00000
267 -1.7498 1.00000
268 -1.7439 1.00000
269 -1.5882 1.00000
270 -1.5825 1.00000
271 -1.5779 1.00000
272 -1.5734 1.00000
273 -1.5699 1.00000
274 -1.5683 1.00000
275 -1.5277 1.00000
276 -1.5124 1.00000
277 -1.5115 1.00000
278 -1.5031 1.00000
279 -1.5003 1.00000
280 -1.4724 1.00000
281 -1.4659 1.00000
282 -1.4579 1.00000
283 -1.4560 1.00000
284 -1.4495 1.00000
285 -1.4387 1.00000
286 -1.4307 1.00000
287 -1.4223 1.00000
288 -1.3259 1.00000
289 -1.3075 1.00000
290 -1.3036 1.00000
291 -1.2989 1.00000
292 -1.2953 1.00000
293 -1.2880 1.00000
294 -1.2840 1.00000
295 -1.1898 1.00000
296 -1.1866 1.00000
297 -1.1827 1.00000
298 -1.0111 1.00000
299 -0.9993 1.00000
300 -0.9813 1.00000
301 -0.7854 1.00000
302 -0.7803 1.00000
303 -0.7771 1.00000
304 -0.7763 1.00000
305 -0.7732 1.00000
306 -0.7722 1.00000
307 -0.7131 1.00000
308 -0.7086 1.00000
309 -0.6393 1.00000
310 -0.5875 1.00000
311 -0.5823 1.00000
312 -0.5763 1.00000
313 -0.5742 1.00000
314 -0.5611 1.00000
315 -0.5254 1.00000
316 -0.4625 1.00000
317 -0.4531 1.00000
318 -0.4294 1.00000
319 -0.3765 1.00057
320 -0.3745 1.00069
321 -0.3730 1.00080
322 -0.2705 0.88659
323 -0.2568 0.71061
324 -0.2135 0.07655
325 -0.2120 0.06361
326 -0.2085 0.03749
327 -0.2066 0.02495
328 -0.2032 0.00647
329 -0.2005 -0.00552
330 -0.1978 -0.01517
331 -0.1971 -0.01710
332 -0.1958 -0.02076
333 -0.1882 -0.03325
334 -0.1867 -0.03437
335 -0.1797 -0.03494
336 -0.1441 -0.00810
337 -0.1431 -0.00759
338 -0.1399 -0.00610
339 -0.0064 -0.00000
340 0.0172 -0.00000
341 0.0255 -0.00000
342 0.0344 -0.00000
343 0.0351 -0.00000
344 0.0380 -0.00000
345 0.0391 -0.00000
346 0.0434 -0.00000
347 0.0539 -0.00000
348 0.0570 -0.00000
349 0.0602 -0.00000
350 0.0624 -0.00000
351 0.0653 -0.00000
352 0.0670 -0.00000
353 0.1414 -0.00000
354 0.3410 -0.00000
355 0.3436 -0.00000
356 0.3453 -0.00000
357 0.3690 -0.00000
358 0.3696 -0.00000
359 0.3712 -0.00000
360 0.4303 -0.00000
361 0.6989 -0.00000
362 0.7120 -0.00000
363 0.7322 -0.00000
364 1.8222 0.00000
365 1.8231 0.00000
366 1.8251 0.00000
367 1.8254 0.00000
368 1.8264 0.00000
369 1.8278 0.00000
370 1.9760 0.00000
371 2.1124 0.00000
372 2.1351 0.00000
373 2.1425 0.00000
374 2.1464 0.00000
375 2.1499 0.00000
376 2.1580 0.00000
377 2.1835 0.00000
378 2.2405 0.00000
379 2.3296 0.00000
380 2.3521 0.00000
381 2.3590 0.00000
382 2.3656 0.00000
383 2.3675 0.00000
384 2.4160 0.00000
385 2.4835 0.00000
386 2.4895 0.00000
387 2.5048 0.00000
388 2.5483 0.00000
389 2.8345 0.00000
390 2.8373 0.00000
391 2.8528 0.00000
392 3.4218 0.00000
393 3.4657 0.00000
394 3.4705 0.00000
395 3.4914 0.00000
396 3.5131 0.00000
397 3.5423 0.00000
398 4.3038 0.00000
399 4.4049 0.00000
400 4.4326 0.00000
401 4.4555 0.00000
402 4.4882 0.00000
403 4.5473 0.00000
404 4.7383 0.00000
405 4.8936 0.00000
406 5.1181 0.00000
407 5.2268 0.00000
408 5.3016 0.00000
409 5.3318 0.00000
410 5.3528 0.00000
411 5.3789 0.00000
412 5.3868 0.00000
413 5.5399 0.00000
414 5.5815 0.00000
415 5.7639 0.00000
416 5.7820 0.00000
417 5.7927 0.00000
418 5.8533 0.00000
419 5.8943 0.00000
420 5.9197 0.00000
421 6.0211 0.00000
422 6.1496 0.00000
423 6.2714 0.00000
424 6.3101 0.00000
425 6.3706 0.00000
426 6.3802 0.00000
427 6.4063 0.00000
428 6.4695 0.00000
429 6.4979 0.00000
430 6.5627 0.00000
431 6.7353 0.00000
432 6.8022 0.00000
433 6.8189 0.00000
434 6.8544 0.00000
435 6.8699 0.00000
436 6.9434 0.00000
437 7.0175 0.00000
438 7.1074 0.00000
439 7.1389 0.00000
440 7.1751 0.00000
441 7.2147 0.00000
442 7.2599 0.00000
443 7.3106 0.00000
444 7.3442 0.00000
445 7.3923 0.00000
446 7.4134 0.00000
447 7.4525 0.00000
448 7.4771 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.5030 1.00000
2 -21.1105 1.00000
3 -20.7638 1.00000
4 -19.5328 1.00000
5 -11.9484 1.00000
6 -9.6038 1.00000
7 -9.3359 1.00000
8 -8.9188 1.00000
9 -8.5765 1.00000
10 -8.3093 1.00000
11 -8.3075 1.00000
12 -8.2401 1.00000
13 -7.6065 1.00000
14 -7.4208 1.00000
15 -7.4184 1.00000
16 -7.2926 1.00000
17 -7.2608 1.00000
18 -7.1091 1.00000
19 -7.0896 1.00000
20 -7.0830 1.00000
21 -7.0753 1.00000
22 -7.0614 1.00000
23 -6.9044 1.00000
24 -6.9011 1.00000
25 -6.8476 1.00000
26 -6.7463 1.00000
27 -6.7452 1.00000
28 -6.7088 1.00000
29 -6.6803 1.00000
30 -6.6786 1.00000
31 -6.6474 1.00000
32 -6.5774 1.00000
33 -6.5687 1.00000
34 -6.5329 1.00000
35 -6.4730 1.00000
36 -6.4633 1.00000
37 -6.4584 1.00000
38 -6.4431 1.00000
39 -6.3561 1.00000
40 -6.3458 1.00000
41 -6.3435 1.00000
42 -6.3193 1.00000
43 -6.3154 1.00000
44 -6.2100 1.00000
45 -6.2038 1.00000
46 -6.1943 1.00000
47 -6.1561 1.00000
48 -6.1040 1.00000
49 -6.0960 1.00000
50 -6.0339 1.00000
51 -6.0317 1.00000
52 -6.0070 1.00000
53 -6.0028 1.00000
54 -5.9828 1.00000
55 -5.9790 1.00000
56 -5.9706 1.00000
57 -5.9558 1.00000
58 -5.9438 1.00000
59 -5.9412 1.00000
60 -5.9342 1.00000
61 -5.9289 1.00000
62 -5.9256 1.00000
63 -5.9219 1.00000
64 -5.8460 1.00000
65 -5.8435 1.00000
66 -5.7745 1.00000
67 -5.7710 1.00000
68 -5.7173 1.00000
69 -5.6842 1.00000
70 -5.6746 1.00000
71 -5.6012 1.00000
72 -5.5951 1.00000
73 -5.5847 1.00000
74 -5.5808 1.00000
75 -5.5171 1.00000
76 -5.5144 1.00000
77 -5.4132 1.00000
78 -5.3922 1.00000
79 -5.3515 1.00000
80 -5.2816 1.00000
81 -5.2684 1.00000
82 -5.2161 1.00000
83 -5.2132 1.00000
84 -5.1672 1.00000
85 -5.1547 1.00000
86 -5.1284 1.00000
87 -5.0654 1.00000
88 -5.0572 1.00000
89 -5.0422 1.00000
90 -5.0349 1.00000
91 -4.9989 1.00000
92 -4.9941 1.00000
93 -4.9732 1.00000
94 -4.9559 1.00000
95 -4.9286 1.00000
96 -4.8737 1.00000
97 -4.8695 1.00000
98 -4.8148 1.00000
99 -4.8073 1.00000
100 -4.7683 1.00000
101 -4.7640 1.00000
102 -4.7414 1.00000
103 -4.7360 1.00000
104 -4.7297 1.00000
105 -4.6941 1.00000
106 -4.6908 1.00000
107 -4.6158 1.00000
108 -4.6129 1.00000
109 -4.5863 1.00000
110 -4.5734 1.00000
111 -4.5495 1.00000
112 -4.5430 1.00000
113 -4.4973 1.00000
114 -4.4953 1.00000
115 -4.4606 1.00000
116 -4.3639 1.00000
117 -4.3575 1.00000
118 -4.3519 1.00000
119 -4.3237 1.00000
120 -4.3127 1.00000
121 -4.2699 1.00000
122 -4.2497 1.00000
123 -4.2033 1.00000
124 -4.1686 1.00000
125 -4.1539 1.00000
126 -4.1476 1.00000
127 -4.1411 1.00000
128 -4.1177 1.00000
129 -4.0987 1.00000
130 -4.0675 1.00000
131 -4.0524 1.00000
132 -4.0444 1.00000
133 -4.0413 1.00000
134 -4.0269 1.00000
135 -3.9944 1.00000
136 -3.9761 1.00000
137 -3.9745 1.00000
138 -3.9550 1.00000
139 -3.9412 1.00000
140 -3.9230 1.00000
141 -3.9205 1.00000
142 -3.9072 1.00000
143 -3.8798 1.00000
144 -3.8559 1.00000
145 -3.8082 1.00000
146 -3.7587 1.00000
147 -3.7563 1.00000
148 -3.7431 1.00000
149 -3.7418 1.00000
150 -3.7319 1.00000
151 -3.7269 1.00000
152 -3.7030 1.00000
153 -3.6718 1.00000
154 -3.6571 1.00000
155 -3.6430 1.00000
156 -3.6191 1.00000
157 -3.6133 1.00000
158 -3.5907 1.00000
159 -3.5810 1.00000
160 -3.5457 1.00000
161 -3.5382 1.00000
162 -3.5330 1.00000
163 -3.5310 1.00000
164 -3.5240 1.00000
165 -3.5192 1.00000
166 -3.4857 1.00000
167 -3.4749 1.00000
168 -3.4714 1.00000
169 -3.4316 1.00000
170 -3.4169 1.00000
171 -3.4105 1.00000
172 -3.3998 1.00000
173 -3.3843 1.00000
174 -3.3730 1.00000
175 -3.3682 1.00000
176 -3.3558 1.00000
177 -3.3462 1.00000
178 -3.3339 1.00000
179 -3.3300 1.00000
180 -3.3106 1.00000
181 -3.2790 1.00000
182 -3.2525 1.00000
183 -3.2462 1.00000
184 -3.2290 1.00000
185 -3.2172 1.00000
186 -3.2134 1.00000
187 -3.2099 1.00000
188 -3.1952 1.00000
189 -3.1815 1.00000
190 -3.1733 1.00000
191 -3.1682 1.00000
192 -3.1663 1.00000
193 -3.1530 1.00000
194 -3.1443 1.00000
195 -3.1378 1.00000
196 -3.1263 1.00000
197 -3.1176 1.00000
198 -3.0680 1.00000
199 -3.0500 1.00000
200 -2.9908 1.00000
201 -2.9680 1.00000
202 -2.9381 1.00000
203 -2.9034 1.00000
204 -2.8833 1.00000
205 -2.8745 1.00000
206 -2.8636 1.00000
207 -2.8494 1.00000
208 -2.8143 1.00000
209 -2.7767 1.00000
210 -2.7554 1.00000
211 -2.7500 1.00000
212 -2.7445 1.00000
213 -2.7270 1.00000
214 -2.6435 1.00000
215 -2.6062 1.00000
216 -2.5926 1.00000
217 -2.5815 1.00000
218 -2.5745 1.00000
219 -2.5539 1.00000
220 -2.5333 1.00000
221 -2.4733 1.00000
222 -2.4203 1.00000
223 -2.4137 1.00000
224 -2.4120 1.00000
225 -2.4078 1.00000
226 -2.4038 1.00000
227 -2.4008 1.00000
228 -2.3941 1.00000
229 -2.3766 1.00000
230 -2.3733 1.00000
231 -2.3650 1.00000
232 -2.3608 1.00000
233 -2.3360 1.00000
234 -2.3151 1.00000
235 -2.3006 1.00000
236 -2.2954 1.00000
237 -2.2669 1.00000
238 -2.2100 1.00000
239 -2.2073 1.00000
240 -2.1912 1.00000
241 -2.1847 1.00000
242 -2.1480 1.00000
243 -2.1397 1.00000
244 -2.1151 1.00000
245 -2.0653 1.00000
246 -2.0267 1.00000
247 -2.0015 1.00000
248 -1.9784 1.00000
249 -1.9647 1.00000
250 -1.9531 1.00000
251 -1.9358 1.00000
252 -1.9269 1.00000
253 -1.8447 1.00000
254 -1.8374 1.00000
255 -1.8202 1.00000
256 -1.7912 1.00000
257 -1.7469 1.00000
258 -1.7443 1.00000
259 -1.6575 1.00000
260 -1.6402 1.00000
261 -1.6354 1.00000
262 -1.6135 1.00000
263 -1.6099 1.00000
264 -1.5952 1.00000
265 -1.5921 1.00000
266 -1.5493 1.00000
267 -1.5390 1.00000
268 -1.4684 1.00000
269 -1.4504 1.00000
270 -1.4320 1.00000
271 -1.4284 1.00000
272 -1.4246 1.00000
273 -1.4118 1.00000
274 -1.3800 1.00000
275 -1.3679 1.00000
276 -1.3528 1.00000
277 -1.3467 1.00000
278 -1.3427 1.00000
279 -1.3382 1.00000
280 -1.3283 1.00000
281 -1.3065 1.00000
282 -1.2994 1.00000
283 -1.2908 1.00000
284 -1.2581 1.00000
285 -1.2465 1.00000
286 -1.2220 1.00000
287 -1.2133 1.00000
288 -1.1895 1.00000
289 -1.1778 1.00000
290 -1.1410 1.00000
291 -1.1362 1.00000
292 -1.0951 1.00000
293 -1.0779 1.00000
294 -1.0763 1.00000
295 -1.0734 1.00000
296 -1.0631 1.00000
297 -1.0374 1.00000
298 -0.9171 1.00000
299 -0.9105 1.00000
300 -0.8767 1.00000
301 -0.8613 1.00000
302 -0.8532 1.00000
303 -0.8470 1.00000
304 -0.8226 1.00000
305 -0.8009 1.00000
306 -0.7907 1.00000
307 -0.7451 1.00000
308 -0.7350 1.00000
309 -0.7178 1.00000
310 -0.6863 1.00000
311 -0.6722 1.00000
312 -0.6693 1.00000
313 -0.6603 1.00000
314 -0.6197 1.00000
315 -0.6081 1.00000
316 -0.6043 1.00000
317 -0.5614 1.00000
318 -0.5562 1.00000
319 -0.5475 1.00000
320 -0.5402 1.00000
321 -0.4924 1.00000
322 -0.4857 1.00000
323 -0.4545 1.00000
324 -0.4518 1.00000
325 -0.4325 1.00000
326 -0.4279 1.00000
327 -0.4248 1.00000
328 -0.4102 1.00001
329 -0.4076 1.00002
330 -0.3784 1.00048
331 -0.3712 1.00094
332 -0.3624 1.00204
333 -0.3609 1.00230
334 -0.3569 1.00317
335 -0.3436 1.00816
336 -0.3342 1.01419
337 -0.2536 0.66010
338 -0.2359 0.36612
339 -0.2312 0.29180
340 -0.2274 0.23661
341 -0.1787 -0.03459
342 -0.1735 -0.03147
343 -0.1681 -0.02690
344 -0.1600 -0.01948
345 -0.1577 -0.01748
346 -0.1544 -0.01481
347 -0.1289 -0.00270
348 -0.1260 -0.00213
349 -0.0053 -0.00000
350 0.0271 -0.00000
351 0.0341 -0.00000
352 0.0598 -0.00000
353 0.0631 -0.00000
354 0.0907 -0.00000
355 0.0948 -0.00000
356 0.1058 -0.00000
357 0.2991 -0.00000
358 0.4124 -0.00000
359 0.4330 -0.00000
360 0.4349 -0.00000
361 0.5327 -0.00000
362 0.5672 -0.00000
363 0.6151 -0.00000
364 0.6221 -0.00000
365 0.6735 -0.00000
366 1.2448 0.00000
367 1.3679 0.00000
368 1.3773 0.00000
369 1.4558 0.00000
370 1.5411 0.00000
371 1.6357 0.00000
372 1.6758 0.00000
373 1.7406 0.00000
374 1.7437 0.00000
375 1.8456 0.00000
376 1.9012 0.00000
377 2.0571 0.00000
378 2.0797 0.00000
379 2.2283 0.00000
380 2.2648 0.00000
381 2.3899 0.00000
382 2.7202 0.00000
383 2.7389 0.00000
384 2.7610 0.00000
385 2.7988 0.00000
386 2.9825 0.00000
387 3.0580 0.00000
388 3.2843 0.00000
389 3.2899 0.00000
390 3.3115 0.00000
391 3.3431 0.00000
392 3.7280 0.00000
393 3.7819 0.00000
394 3.9235 0.00000
395 3.9672 0.00000
396 4.0160 0.00000
397 4.0628 0.00000
398 4.0846 0.00000
399 4.2093 0.00000
400 4.2339 0.00000
401 4.6264 0.00000
402 5.0048 0.00000
403 5.0201 0.00000
404 5.0576 0.00000
405 5.0711 0.00000
406 5.2215 0.00000
407 5.2801 0.00000
408 5.3769 0.00000
409 5.3861 0.00000
410 5.4250 0.00000
411 5.4495 0.00000
412 5.5060 0.00000
413 5.5983 0.00000
414 5.7168 0.00000
415 5.7499 0.00000
416 5.8204 0.00000
417 5.8563 0.00000
418 5.8973 0.00000
419 5.9238 0.00000
420 5.9506 0.00000
421 5.9546 0.00000
422 5.9586 0.00000
423 5.9772 0.00000
424 6.0084 0.00000
425 6.0397 0.00000
426 6.0730 0.00000
427 6.2084 0.00000
428 6.2732 0.00000
429 6.3961 0.00000
430 6.4616 0.00000
431 6.5015 0.00000
432 6.6029 0.00000
433 6.6342 0.00000
434 6.6839 0.00000
435 6.7050 0.00000
436 6.7471 0.00000
437 6.7601 0.00000
438 6.8030 0.00000
439 6.8459 0.00000
440 6.8927 0.00000
441 6.9201 0.00000
442 6.9453 0.00000
443 6.9651 0.00000
444 7.0538 0.00000
445 7.0996 0.00000
446 7.1843 0.00000
447 7.2557 0.00000
448 7.4887 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5030 1.00000
2 -21.1105 1.00000
3 -20.7638 1.00000
4 -19.5329 1.00000
5 -11.9484 1.00000
6 -9.6037 1.00000
7 -9.3359 1.00000
8 -8.9184 1.00000
9 -8.5771 1.00000
10 -8.3095 1.00000
11 -8.3071 1.00000
12 -8.2402 1.00000
13 -7.6060 1.00000
14 -7.4204 1.00000
15 -7.4188 1.00000
16 -7.2944 1.00000
17 -7.2619 1.00000
18 -7.1091 1.00000
19 -7.0893 1.00000
20 -7.0813 1.00000
21 -7.0754 1.00000
22 -7.0585 1.00000
23 -6.9043 1.00000
24 -6.9023 1.00000
25 -6.8474 1.00000
26 -6.7466 1.00000
27 -6.7451 1.00000
28 -6.7095 1.00000
29 -6.6804 1.00000
30 -6.6792 1.00000
31 -6.6429 1.00000
32 -6.5788 1.00000
33 -6.5694 1.00000
34 -6.5340 1.00000
35 -6.4720 1.00000
36 -6.4629 1.00000
37 -6.4619 1.00000
38 -6.4401 1.00000
39 -6.3575 1.00000
40 -6.3442 1.00000
41 -6.3433 1.00000
42 -6.3181 1.00000
43 -6.3158 1.00000
44 -6.2094 1.00000
45 -6.2042 1.00000
46 -6.1897 1.00000
47 -6.1495 1.00000
48 -6.1086 1.00000
49 -6.0960 1.00000
50 -6.0375 1.00000
51 -6.0338 1.00000
52 -6.0122 1.00000
53 -6.0041 1.00000
54 -5.9870 1.00000
55 -5.9788 1.00000
56 -5.9641 1.00000
57 -5.9537 1.00000
58 -5.9447 1.00000
59 -5.9422 1.00000
60 -5.9374 1.00000
61 -5.9277 1.00000
62 -5.9247 1.00000
63 -5.9226 1.00000
64 -5.8514 1.00000
65 -5.8435 1.00000
66 -5.7751 1.00000
67 -5.7721 1.00000
68 -5.7102 1.00000
69 -5.6891 1.00000
70 -5.6734 1.00000
71 -5.6050 1.00000
72 -5.5951 1.00000
73 -5.5850 1.00000
74 -5.5822 1.00000
75 -5.5175 1.00000
76 -5.5140 1.00000
77 -5.4280 1.00000
78 -5.3930 1.00000
79 -5.3471 1.00000
80 -5.2763 1.00000
81 -5.2567 1.00000
82 -5.2151 1.00000
83 -5.2112 1.00000
84 -5.1654 1.00000
85 -5.1627 1.00000
86 -5.1259 1.00000
87 -5.0651 1.00000
88 -5.0586 1.00000
89 -5.0394 1.00000
90 -5.0312 1.00000
91 -4.9961 1.00000
92 -4.9925 1.00000
93 -4.9714 1.00000
94 -4.9640 1.00000
95 -4.9243 1.00000
96 -4.8724 1.00000
97 -4.8685 1.00000
98 -4.8134 1.00000
99 -4.8075 1.00000
100 -4.7680 1.00000
101 -4.7648 1.00000
102 -4.7429 1.00000
103 -4.7324 1.00000
104 -4.7306 1.00000
105 -4.6936 1.00000
106 -4.6896 1.00000
107 -4.6170 1.00000
108 -4.6109 1.00000
109 -4.5807 1.00000
110 -4.5795 1.00000
111 -4.5485 1.00000
112 -4.5395 1.00000
113 -4.4976 1.00000
114 -4.4940 1.00000
115 -4.4626 1.00000
116 -4.3703 1.00000
117 -4.3582 1.00000
118 -4.3531 1.00000
119 -4.3231 1.00000
120 -4.3143 1.00000
121 -4.2610 1.00000
122 -4.2523 1.00000
123 -4.2182 1.00000
124 -4.1673 1.00000
125 -4.1550 1.00000
126 -4.1535 1.00000
127 -4.1473 1.00000
128 -4.1189 1.00000
129 -4.0843 1.00000
130 -4.0615 1.00000
131 -4.0523 1.00000
132 -4.0445 1.00000
133 -4.0429 1.00000
134 -4.0350 1.00000
135 -4.0010 1.00000
136 -3.9823 1.00000
137 -3.9719 1.00000
138 -3.9566 1.00000
139 -3.9399 1.00000
140 -3.9224 1.00000
141 -3.9188 1.00000
142 -3.8948 1.00000
143 -3.8719 1.00000
144 -3.8562 1.00000
145 -3.8131 1.00000
146 -3.7597 1.00000
147 -3.7512 1.00000
148 -3.7447 1.00000
149 -3.7412 1.00000
150 -3.7335 1.00000
151 -3.7277 1.00000
152 -3.7017 1.00000
153 -3.6725 1.00000
154 -3.6569 1.00000
155 -3.6452 1.00000
156 -3.6154 1.00000
157 -3.6122 1.00000
158 -3.5917 1.00000
159 -3.5837 1.00000
160 -3.5483 1.00000
161 -3.5374 1.00000
162 -3.5326 1.00000
163 -3.5266 1.00000
164 -3.5210 1.00000
165 -3.5134 1.00000
166 -3.4819 1.00000
167 -3.4745 1.00000
168 -3.4711 1.00000
169 -3.4332 1.00000
170 -3.4152 1.00000
171 -3.4083 1.00000
172 -3.4014 1.00000
173 -3.3762 1.00000
174 -3.3696 1.00000
175 -3.3643 1.00000
176 -3.3502 1.00000
177 -3.3462 1.00000
178 -3.3344 1.00000
179 -3.3288 1.00000
180 -3.3038 1.00000
181 -3.2797 1.00000
182 -3.2499 1.00000
183 -3.2451 1.00000
184 -3.2289 1.00000
185 -3.2230 1.00000
186 -3.2141 1.00000
187 -3.2031 1.00000
188 -3.1934 1.00000
189 -3.1832 1.00000
190 -3.1765 1.00000
191 -3.1722 1.00000
192 -3.1700 1.00000
193 -3.1635 1.00000
194 -3.1465 1.00000
195 -3.1377 1.00000
196 -3.1272 1.00000
197 -3.1219 1.00000
198 -3.0757 1.00000
199 -3.0666 1.00000
200 -2.9792 1.00000
201 -2.9664 1.00000
202 -2.9505 1.00000
203 -2.9009 1.00000
204 -2.8780 1.00000
205 -2.8772 1.00000
206 -2.8611 1.00000
207 -2.8517 1.00000
208 -2.8236 1.00000
209 -2.7666 1.00000
210 -2.7590 1.00000
211 -2.7514 1.00000
212 -2.7435 1.00000
213 -2.7121 1.00000
214 -2.6661 1.00000
215 -2.6026 1.00000
216 -2.5879 1.00000
217 -2.5792 1.00000
218 -2.5716 1.00000
219 -2.5631 1.00000
220 -2.5262 1.00000
221 -2.4892 1.00000
222 -2.4198 1.00000
223 -2.4166 1.00000
224 -2.4113 1.00000
225 -2.4078 1.00000
226 -2.4034 1.00000
227 -2.3984 1.00000
228 -2.3954 1.00000
229 -2.3857 1.00000
230 -2.3734 1.00000
231 -2.3585 1.00000
232 -2.3502 1.00000
233 -2.3335 1.00000
234 -2.3085 1.00000
235 -2.3037 1.00000
236 -2.2921 1.00000
237 -2.2823 1.00000
238 -2.2054 1.00000
239 -2.2002 1.00000
240 -2.1973 1.00000
241 -2.1902 1.00000
242 -2.1494 1.00000
243 -2.1353 1.00000
244 -2.1111 1.00000
245 -2.0455 1.00000
246 -2.0257 1.00000
247 -2.0008 1.00000
248 -1.9857 1.00000
249 -1.9689 1.00000
250 -1.9537 1.00000
251 -1.9343 1.00000
252 -1.9269 1.00000
253 -1.8481 1.00000
254 -1.8378 1.00000
255 -1.8200 1.00000
256 -1.8078 1.00000
257 -1.7465 1.00000
258 -1.7428 1.00000
259 -1.6597 1.00000
260 -1.6403 1.00000
261 -1.6378 1.00000
262 -1.6134 1.00000
263 -1.6059 1.00000
264 -1.5953 1.00000
265 -1.5930 1.00000
266 -1.5497 1.00000
267 -1.5342 1.00000
268 -1.4658 1.00000
269 -1.4507 1.00000
270 -1.4305 1.00000
271 -1.4275 1.00000
272 -1.4191 1.00000
273 -1.4088 1.00000
274 -1.3827 1.00000
275 -1.3695 1.00000
276 -1.3521 1.00000
277 -1.3461 1.00000
278 -1.3438 1.00000
279 -1.3392 1.00000
280 -1.3267 1.00000
281 -1.3064 1.00000
282 -1.3003 1.00000
283 -1.2846 1.00000
284 -1.2710 1.00000
285 -1.2432 1.00000
286 -1.2251 1.00000
287 -1.2142 1.00000
288 -1.1932 1.00000
289 -1.1827 1.00000
290 -1.1418 1.00000
291 -1.1360 1.00000
292 -1.0952 1.00000
293 -1.0784 1.00000
294 -1.0769 1.00000
295 -1.0679 1.00000
296 -1.0628 1.00000
297 -1.0380 1.00000
298 -0.9158 1.00000
299 -0.9092 1.00000
300 -0.8772 1.00000
301 -0.8619 1.00000
302 -0.8537 1.00000
303 -0.8478 1.00000
304 -0.8050 1.00000
305 -0.7999 1.00000
306 -0.7950 1.00000
307 -0.7450 1.00000
308 -0.7350 1.00000
309 -0.7205 1.00000
310 -0.6855 1.00000
311 -0.6745 1.00000
312 -0.6699 1.00000
313 -0.6522 1.00000
314 -0.6203 1.00000
315 -0.6081 1.00000
316 -0.6044 1.00000
317 -0.5649 1.00000
318 -0.5524 1.00000
319 -0.5505 1.00000
320 -0.5366 1.00000
321 -0.4937 1.00000
322 -0.4872 1.00000
323 -0.4580 1.00000
324 -0.4509 1.00000
325 -0.4305 1.00000
326 -0.4279 1.00000
327 -0.4220 1.00000
328 -0.4113 1.00001
329 -0.4069 1.00002
330 -0.3786 1.00047
331 -0.3698 1.00106
332 -0.3658 1.00152
333 -0.3602 1.00243
334 -0.3567 1.00321
335 -0.3476 1.00624
336 -0.3319 1.01604
337 -0.2570 0.71379
338 -0.2379 0.39843
339 -0.2324 0.31126
340 -0.2271 0.23216
341 -0.1800 -0.03506
342 -0.1742 -0.03200
343 -0.1684 -0.02719
344 -0.1629 -0.02213
345 -0.1607 -0.02014
346 -0.1537 -0.01429
347 -0.1282 -0.00256
348 -0.1260 -0.00212
349 -0.0047 -0.00000
350 0.0269 -0.00000
351 0.0348 -0.00000
352 0.0640 -0.00000
353 0.0663 -0.00000
354 0.0924 -0.00000
355 0.0965 -0.00000
356 0.1064 -0.00000
357 0.2984 -0.00000
358 0.4128 -0.00000
359 0.4332 -0.00000
360 0.4356 -0.00000
361 0.5344 -0.00000
362 0.5658 -0.00000
363 0.6155 -0.00000
364 0.6265 -0.00000
365 0.6782 -0.00000
366 1.2455 0.00000
367 1.3676 0.00000
368 1.3748 0.00000
369 1.4621 0.00000
370 1.5402 0.00000
371 1.6397 0.00000
372 1.6734 0.00000
373 1.7410 0.00000
374 1.7417 0.00000
375 1.8491 0.00000
376 1.8905 0.00000
377 2.0624 0.00000
378 2.0711 0.00000
379 2.2218 0.00000
380 2.2588 0.00000
381 2.3919 0.00000
382 2.7177 0.00000
383 2.7476 0.00000
384 2.7606 0.00000
385 2.8087 0.00000
386 2.9688 0.00000
387 3.0382 0.00000
388 3.2871 0.00000
389 3.2899 0.00000
390 3.3191 0.00000
391 3.3466 0.00000
392 3.7314 0.00000
393 3.7770 0.00000
394 3.9227 0.00000
395 3.9584 0.00000
396 4.0226 0.00000
397 4.0641 0.00000
398 4.0933 0.00000
399 4.2127 0.00000
400 4.2355 0.00000
401 4.6818 0.00000
402 4.9631 0.00000
403 5.0101 0.00000
404 5.0240 0.00000
405 5.1133 0.00000
406 5.2330 0.00000
407 5.2698 0.00000
408 5.3099 0.00000
409 5.3985 0.00000
410 5.4268 0.00000
411 5.4441 0.00000
412 5.5007 0.00000
413 5.6423 0.00000
414 5.7120 0.00000
415 5.7287 0.00000
416 5.7852 0.00000
417 5.8793 0.00000
418 5.9107 0.00000
419 5.9249 0.00000
420 5.9540 0.00000
421 5.9567 0.00000
422 5.9624 0.00000
423 6.0008 0.00000
424 6.0344 0.00000
425 6.0603 0.00000
426 6.1001 0.00000
427 6.1966 0.00000
428 6.2627 0.00000
429 6.3966 0.00000
430 6.4592 0.00000
431 6.4990 0.00000
432 6.5789 0.00000
433 6.6332 0.00000
434 6.6817 0.00000
435 6.7225 0.00000
436 6.7424 0.00000
437 6.7672 0.00000
438 6.7967 0.00000
439 6.8310 0.00000
440 6.8643 0.00000
441 6.9188 0.00000
442 6.9648 0.00000
443 7.0016 0.00000
444 7.0302 0.00000
445 7.0841 0.00000
446 7.1274 0.00000
447 7.2531 0.00000
448 7.2639 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.5030 1.00000
2 -21.1105 1.00000
3 -20.7638 1.00000
4 -19.5329 1.00000
5 -11.9484 1.00000
6 -9.6041 1.00000
7 -9.3359 1.00000
8 -8.9191 1.00000
9 -8.5759 1.00000
10 -8.3093 1.00000
11 -8.3074 1.00000
12 -8.2399 1.00000
13 -7.6059 1.00000
14 -7.4200 1.00000
15 -7.4172 1.00000
16 -7.2951 1.00000
17 -7.2618 1.00000
18 -7.1102 1.00000
19 -7.0896 1.00000
20 -7.0861 1.00000
21 -7.0749 1.00000
22 -7.0611 1.00000
23 -6.9034 1.00000
24 -6.9003 1.00000
25 -6.8474 1.00000
26 -6.7471 1.00000
27 -6.7451 1.00000
28 -6.7072 1.00000
29 -6.6801 1.00000
30 -6.6771 1.00000
31 -6.6446 1.00000
32 -6.5786 1.00000
33 -6.5737 1.00000
34 -6.5303 1.00000
35 -6.4727 1.00000
36 -6.4643 1.00000
37 -6.4590 1.00000
38 -6.4413 1.00000
39 -6.3550 1.00000
40 -6.3471 1.00000
41 -6.3435 1.00000
42 -6.3190 1.00000
43 -6.3160 1.00000
44 -6.2098 1.00000
45 -6.2067 1.00000
46 -6.1898 1.00000
47 -6.1484 1.00000
48 -6.1104 1.00000
49 -6.0948 1.00000
50 -6.0309 1.00000
51 -6.0298 1.00000
52 -6.0122 1.00000
53 -6.0011 1.00000
54 -5.9876 1.00000
55 -5.9796 1.00000
56 -5.9597 1.00000
57 -5.9549 1.00000
58 -5.9436 1.00000
59 -5.9395 1.00000
60 -5.9392 1.00000
61 -5.9274 1.00000
62 -5.9259 1.00000
63 -5.9238 1.00000
64 -5.8505 1.00000
65 -5.8443 1.00000
66 -5.7753 1.00000
67 -5.7719 1.00000
68 -5.7107 1.00000
69 -5.6899 1.00000
70 -5.6739 1.00000
71 -5.6035 1.00000
72 -5.5942 1.00000
73 -5.5852 1.00000
74 -5.5823 1.00000
75 -5.5193 1.00000
76 -5.5167 1.00000
77 -5.4266 1.00000
78 -5.3901 1.00000
79 -5.3509 1.00000
80 -5.2794 1.00000
81 -5.2534 1.00000
82 -5.2161 1.00000
83 -5.2061 1.00000
84 -5.1637 1.00000
85 -5.1596 1.00000
86 -5.1326 1.00000
87 -5.0644 1.00000
88 -5.0541 1.00000
89 -5.0435 1.00000
90 -5.0303 1.00000
91 -4.9996 1.00000
92 -4.9946 1.00000
93 -4.9685 1.00000
94 -4.9612 1.00000
95 -4.9347 1.00000
96 -4.8737 1.00000
97 -4.8669 1.00000
98 -4.8130 1.00000
99 -4.8044 1.00000
100 -4.7686 1.00000
101 -4.7617 1.00000
102 -4.7400 1.00000
103 -4.7336 1.00000
104 -4.7307 1.00000
105 -4.7002 1.00000
106 -4.6940 1.00000
107 -4.6158 1.00000
108 -4.6107 1.00000
109 -4.5873 1.00000
110 -4.5794 1.00000
111 -4.5478 1.00000
112 -4.5378 1.00000
113 -4.4965 1.00000
114 -4.4953 1.00000
115 -4.4592 1.00000
116 -4.3732 1.00000
117 -4.3608 1.00000
118 -4.3554 1.00000
119 -4.3211 1.00000
120 -4.3138 1.00000
121 -4.2514 1.00000
122 -4.2402 1.00000
123 -4.2146 1.00000
124 -4.1733 1.00000
125 -4.1582 1.00000
126 -4.1473 1.00000
127 -4.1284 1.00000
128 -4.1193 1.00000
129 -4.1113 1.00000
130 -4.0555 1.00000
131 -4.0458 1.00000
132 -4.0444 1.00000
133 -4.0315 1.00000
134 -4.0200 1.00000
135 -4.0044 1.00000
136 -3.9797 1.00000
137 -3.9732 1.00000
138 -3.9633 1.00000
139 -3.9453 1.00000
140 -3.9308 1.00000
141 -3.9227 1.00000
142 -3.9055 1.00000
143 -3.8718 1.00000
144 -3.8492 1.00000
145 -3.8110 1.00000
146 -3.7536 1.00000
147 -3.7486 1.00000
148 -3.7457 1.00000
149 -3.7380 1.00000
150 -3.7324 1.00000
151 -3.7265 1.00000
152 -3.7018 1.00000
153 -3.6635 1.00000
154 -3.6568 1.00000
155 -3.6419 1.00000
156 -3.6237 1.00000
157 -3.6209 1.00000
158 -3.5866 1.00000
159 -3.5790 1.00000
160 -3.5514 1.00000
161 -3.5480 1.00000
162 -3.5432 1.00000
163 -3.5329 1.00000
164 -3.5256 1.00000
165 -3.5228 1.00000
166 -3.4976 1.00000
167 -3.4906 1.00000
168 -3.4716 1.00000
169 -3.4259 1.00000
170 -3.4207 1.00000
171 -3.4111 1.00000
172 -3.3963 1.00000
173 -3.3840 1.00000
174 -3.3769 1.00000
175 -3.3726 1.00000
176 -3.3647 1.00000
177 -3.3473 1.00000
178 -3.3392 1.00000
179 -3.3316 1.00000
180 -3.3172 1.00000
181 -3.2740 1.00000
182 -3.2583 1.00000
183 -3.2510 1.00000
184 -3.2262 1.00000
185 -3.2185 1.00000
186 -3.2133 1.00000
187 -3.2062 1.00000
188 -3.1802 1.00000
189 -3.1751 1.00000
190 -3.1726 1.00000
191 -3.1588 1.00000
192 -3.1568 1.00000
193 -3.1487 1.00000
194 -3.1416 1.00000
195 -3.1334 1.00000
196 -3.1294 1.00000
197 -3.1173 1.00000
198 -3.0678 1.00000
199 -3.0503 1.00000
200 -2.9819 1.00000
201 -2.9693 1.00000
202 -2.9591 1.00000
203 -2.8948 1.00000
204 -2.8788 1.00000
205 -2.8760 1.00000
206 -2.8617 1.00000
207 -2.8570 1.00000
208 -2.8166 1.00000
209 -2.7647 1.00000
210 -2.7570 1.00000
211 -2.7540 1.00000
212 -2.7456 1.00000
213 -2.7150 1.00000
214 -2.6537 1.00000
215 -2.6025 1.00000
216 -2.5867 1.00000
217 -2.5810 1.00000
218 -2.5726 1.00000
219 -2.5635 1.00000
220 -2.5293 1.00000
221 -2.4872 1.00000
222 -2.4200 1.00000
223 -2.4159 1.00000
224 -2.4140 1.00000
225 -2.4105 1.00000
226 -2.4041 1.00000
227 -2.3970 1.00000
228 -2.3918 1.00000
229 -2.3871 1.00000
230 -2.3800 1.00000
231 -2.3652 1.00000
232 -2.3471 1.00000
233 -2.3373 1.00000
234 -2.3030 1.00000
235 -2.2991 1.00000
236 -2.2915 1.00000
237 -2.2810 1.00000
238 -2.2125 1.00000
239 -2.2062 1.00000
240 -2.1907 1.00000
241 -2.1863 1.00000
242 -2.1485 1.00000
243 -2.1303 1.00000
244 -2.1168 1.00000
245 -2.0453 1.00000
246 -2.0292 1.00000
247 -1.9969 1.00000
248 -1.9913 1.00000
249 -1.9555 1.00000
250 -1.9468 1.00000
251 -1.9413 1.00000
252 -1.9268 1.00000
253 -1.8447 1.00000
254 -1.8381 1.00000
255 -1.8185 1.00000
256 -1.8079 1.00000
257 -1.7442 1.00000
258 -1.7421 1.00000
259 -1.6528 1.00000
260 -1.6457 1.00000
261 -1.6427 1.00000
262 -1.6136 1.00000
263 -1.6101 1.00000
264 -1.5946 1.00000
265 -1.5888 1.00000
266 -1.5505 1.00000
267 -1.5363 1.00000
268 -1.4646 1.00000
269 -1.4472 1.00000
270 -1.4356 1.00000
271 -1.4287 1.00000
272 -1.4243 1.00000
273 -1.4164 1.00000
274 -1.3733 1.00000
275 -1.3711 1.00000
276 -1.3553 1.00000
277 -1.3451 1.00000
278 -1.3428 1.00000
279 -1.3345 1.00000
280 -1.3296 1.00000
281 -1.3036 1.00000
282 -1.2985 1.00000
283 -1.2908 1.00000
284 -1.2687 1.00000
285 -1.2447 1.00000
286 -1.2294 1.00000
287 -1.2128 1.00000
288 -1.1929 1.00000
289 -1.1733 1.00000
290 -1.1393 1.00000
291 -1.1358 1.00000
292 -1.0908 1.00000
293 -1.0795 1.00000
294 -1.0751 1.00000
295 -1.0694 1.00000
296 -1.0618 1.00000
297 -1.0450 1.00000
298 -0.9154 1.00000
299 -0.9084 1.00000
300 -0.8848 1.00000
301 -0.8664 1.00000
302 -0.8547 1.00000
303 -0.8493 1.00000
304 -0.8116 1.00000
305 -0.8032 1.00000
306 -0.7900 1.00000
307 -0.7471 1.00000
308 -0.7363 1.00000
309 -0.7153 1.00000
310 -0.6872 1.00000
311 -0.6725 1.00000
312 -0.6710 1.00000
313 -0.6530 1.00000
314 -0.6206 1.00000
315 -0.6077 1.00000
316 -0.6050 1.00000
317 -0.5613 1.00000
318 -0.5545 1.00000
319 -0.5479 1.00000
320 -0.5429 1.00000
321 -0.4963 1.00000
322 -0.4871 1.00000
323 -0.4549 1.00000
324 -0.4522 1.00000
325 -0.4340 1.00000
326 -0.4294 1.00000
327 -0.4241 1.00000
328 -0.4153 1.00001
329 -0.4077 1.00002
330 -0.3767 1.00056
331 -0.3711 1.00095
332 -0.3625 1.00201
333 -0.3598 1.00251
334 -0.3473 1.00636
335 -0.3401 1.01014
336 -0.3295 1.01807
337 -0.2472 0.55542
338 -0.2319 0.30243
339 -0.2295 0.26705
340 -0.2216 0.16075
341 -0.1746 -0.03223
342 -0.1697 -0.02832
343 -0.1619 -0.02125
344 -0.1591 -0.01872
345 -0.1567 -0.01668
346 -0.1551 -0.01536
347 -0.1280 -0.00251
348 -0.1260 -0.00214
349 0.0066 -0.00000
350 0.0239 -0.00000
351 0.0345 -0.00000
352 0.0548 -0.00000
353 0.0552 -0.00000
354 0.0872 -0.00000
355 0.0897 -0.00000
356 0.1059 -0.00000
357 0.2978 -0.00000
358 0.4172 -0.00000
359 0.4336 -0.00000
360 0.4340 -0.00000
361 0.5312 -0.00000
362 0.5607 -0.00000
363 0.6153 -0.00000
364 0.6231 -0.00000
365 0.6802 -0.00000
366 1.2463 0.00000
367 1.3724 0.00000
368 1.3774 0.00000
369 1.4595 0.00000
370 1.5204 0.00000
371 1.6387 0.00000
372 1.6792 0.00000
373 1.7405 0.00000
374 1.7422 0.00000
375 1.8417 0.00000
376 1.9146 0.00000
377 2.0653 0.00000
378 2.0682 0.00000
379 2.2446 0.00000
380 2.2481 0.00000
381 2.3757 0.00000
382 2.7169 0.00000
383 2.7466 0.00000
384 2.7737 0.00000
385 2.7891 0.00000
386 2.9696 0.00000
387 3.0334 0.00000
388 3.2847 0.00000
389 3.2927 0.00000
390 3.3118 0.00000
391 3.3465 0.00000
392 3.7376 0.00000
393 3.7777 0.00000
394 3.9094 0.00000
395 3.9727 0.00000
396 4.0127 0.00000
397 4.0661 0.00000
398 4.0739 0.00000
399 4.2105 0.00000
400 4.2394 0.00000
401 4.6700 0.00000
402 4.9678 0.00000
403 4.9944 0.00000
404 5.0255 0.00000
405 5.0963 0.00000
406 5.2331 0.00000
407 5.3065 0.00000
408 5.3384 0.00000
409 5.4009 0.00000
410 5.4299 0.00000
411 5.4612 0.00000
412 5.5423 0.00000
413 5.5976 0.00000
414 5.7087 0.00000
415 5.7243 0.00000
416 5.8205 0.00000
417 5.8550 0.00000
418 5.8960 0.00000
419 5.9283 0.00000
420 5.9364 0.00000
421 5.9544 0.00000
422 5.9601 0.00000
423 5.9695 0.00000
424 6.0026 0.00000
425 6.0401 0.00000
426 6.1339 0.00000
427 6.2023 0.00000
428 6.2340 0.00000
429 6.4103 0.00000
430 6.4775 0.00000
431 6.5015 0.00000
432 6.6060 0.00000
433 6.6500 0.00000
434 6.6798 0.00000
435 6.7190 0.00000
436 6.7443 0.00000
437 6.7670 0.00000
438 6.7804 0.00000
439 6.8147 0.00000
440 6.8620 0.00000
441 6.9010 0.00000
442 6.9226 0.00000
443 6.9639 0.00000
444 7.0143 0.00000
445 7.0481 0.00000
446 7.1513 0.00000
447 7.2197 0.00000
448 7.2895 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5031 1.00000
2 -21.1105 1.00000
3 -20.7639 1.00000
4 -19.5329 1.00000
5 -11.9484 1.00000
6 -9.3490 1.00000
7 -9.1392 1.00000
8 -9.1311 1.00000
9 -9.1234 1.00000
10 -8.5757 1.00000
11 -7.8049 1.00000
12 -7.7955 1.00000
13 -7.7885 1.00000
14 -7.4381 1.00000
15 -7.4366 1.00000
16 -7.4339 1.00000
17 -7.2349 1.00000
18 -6.9742 1.00000
19 -6.9672 1.00000
20 -6.9625 1.00000
21 -6.9576 1.00000
22 -6.9557 1.00000
23 -6.9543 1.00000
24 -6.7319 1.00000
25 -6.6913 1.00000
26 -6.6740 1.00000
27 -6.6650 1.00000
28 -6.6622 1.00000
29 -6.6605 1.00000
30 -6.6043 1.00000
31 -6.6020 1.00000
32 -6.5993 1.00000
33 -6.5989 1.00000
34 -6.5943 1.00000
35 -6.5929 1.00000
36 -6.5737 1.00000
37 -6.4771 1.00000
38 -6.4602 1.00000
39 -6.4527 1.00000
40 -6.4494 1.00000
41 -6.4471 1.00000
42 -6.4449 1.00000
43 -6.4364 1.00000
44 -6.4018 1.00000
45 -6.3977 1.00000
46 -6.3932 1.00000
47 -6.1570 1.00000
48 -6.1562 1.00000
49 -6.1527 1.00000
50 -6.1516 1.00000
51 -6.1494 1.00000
52 -6.1483 1.00000
53 -6.0336 1.00000
54 -6.0271 1.00000
55 -6.0240 1.00000
56 -5.9774 1.00000
57 -5.9604 1.00000
58 -5.9566 1.00000
59 -5.9532 1.00000
60 -5.9503 1.00000
61 -5.9482 1.00000
62 -5.6948 1.00000
63 -5.6753 1.00000
64 -5.6713 1.00000
65 -5.6562 1.00000
66 -5.6544 1.00000
67 -5.6503 1.00000
68 -5.6480 1.00000
69 -5.6466 1.00000
70 -5.6393 1.00000
71 -5.6209 1.00000
72 -5.6119 1.00000
73 -5.6080 1.00000
74 -5.5345 1.00000
75 -5.5190 1.00000
76 -5.5125 1.00000
77 -5.5077 1.00000
78 -5.5058 1.00000
79 -5.5025 1.00000
80 -5.4122 1.00000
81 -5.3858 1.00000
82 -5.3830 1.00000
83 -5.3015 1.00000
84 -5.1697 1.00000
85 -5.1670 1.00000
86 -5.1556 1.00000
87 -5.0459 1.00000
88 -5.0384 1.00000
89 -5.0362 1.00000
90 -5.0317 1.00000
91 -5.0301 1.00000
92 -5.0208 1.00000
93 -5.0103 1.00000
94 -5.0080 1.00000
95 -5.0030 1.00000
96 -4.9969 1.00000
97 -4.9726 1.00000
98 -4.8893 1.00000
99 -4.8872 1.00000
100 -4.8849 1.00000
101 -4.7813 1.00000
102 -4.7027 1.00000
103 -4.6987 1.00000
104 -4.6878 1.00000
105 -4.6843 1.00000
106 -4.6815 1.00000
107 -4.6754 1.00000
108 -4.6632 1.00000
109 -4.5445 1.00000
110 -4.5406 1.00000
111 -4.5381 1.00000
112 -4.4262 1.00000
113 -4.4232 1.00000
114 -4.4157 1.00000
115 -4.3500 1.00000
116 -4.3221 1.00000
117 -4.3189 1.00000
118 -4.3123 1.00000
119 -4.3071 1.00000
120 -4.3042 1.00000
121 -4.2997 1.00000
122 -4.2970 1.00000
123 -4.2923 1.00000
124 -4.2888 1.00000
125 -4.2869 1.00000
126 -4.2745 1.00000
127 -4.1932 1.00000
128 -4.0516 1.00000
129 -4.0162 1.00000
130 -4.0131 1.00000
131 -4.0043 1.00000
132 -3.9856 1.00000
133 -3.9789 1.00000
134 -3.9768 1.00000
135 -3.9703 1.00000
136 -3.9520 1.00000
137 -3.9256 1.00000
138 -3.9169 1.00000
139 -3.8639 1.00000
140 -3.8497 1.00000
141 -3.8442 1.00000
142 -3.8421 1.00000
143 -3.8289 1.00000
144 -3.8247 1.00000
145 -3.8173 1.00000
146 -3.7556 1.00000
147 -3.7409 1.00000
148 -3.7343 1.00000
149 -3.7283 1.00000
150 -3.7273 1.00000
151 -3.7231 1.00000
152 -3.7195 1.00000
153 -3.7035 1.00000
154 -3.6970 1.00000
155 -3.6739 1.00000
156 -3.6646 1.00000
157 -3.6557 1.00000
158 -3.6455 1.00000
159 -3.6429 1.00000
160 -3.6202 1.00000
161 -3.5981 1.00000
162 -3.5872 1.00000
163 -3.5745 1.00000
164 -3.5382 1.00000
165 -3.5265 1.00000
166 -3.5168 1.00000
167 -3.4598 1.00000
168 -3.4519 1.00000
169 -3.4497 1.00000
170 -3.4465 1.00000
171 -3.4405 1.00000
172 -3.4363 1.00000
173 -3.4289 1.00000
174 -3.4266 1.00000
175 -3.4245 1.00000
176 -3.4054 1.00000
177 -3.3947 1.00000
178 -3.3847 1.00000
179 -3.3612 1.00000
180 -3.3536 1.00000
181 -3.3460 1.00000
182 -3.3300 1.00000
183 -3.3044 1.00000
184 -3.2971 1.00000
185 -3.2894 1.00000
186 -3.2713 1.00000
187 -3.2617 1.00000
188 -3.2390 1.00000
189 -3.1991 1.00000
190 -3.1761 1.00000
191 -3.1553 1.00000
192 -3.1314 1.00000
193 -3.1244 1.00000
194 -3.1175 1.00000
195 -3.1151 1.00000
196 -3.0992 1.00000
197 -3.0194 1.00000
198 -3.0073 1.00000
199 -3.0028 1.00000
200 -2.9922 1.00000
201 -2.9820 1.00000
202 -2.9552 1.00000
203 -2.9334 1.00000
204 -2.9301 1.00000
205 -2.8709 1.00000
206 -2.8446 1.00000
207 -2.8239 1.00000
208 -2.8197 1.00000
209 -2.7260 1.00000
210 -2.7118 1.00000
211 -2.6996 1.00000
212 -2.6685 1.00000
213 -2.5253 1.00000
214 -2.4532 1.00000
215 -2.4474 1.00000
216 -2.4280 1.00000
217 -2.3724 1.00000
218 -2.3637 1.00000
219 -2.3600 1.00000
220 -2.3563 1.00000
221 -2.3550 1.00000
222 -2.3502 1.00000
223 -2.3302 1.00000
224 -2.3231 1.00000
225 -2.3164 1.00000
226 -2.2724 1.00000
227 -2.2692 1.00000
228 -2.2564 1.00000
229 -2.2514 1.00000
230 -2.2204 1.00000
231 -2.2140 1.00000
232 -2.2071 1.00000
233 -2.2024 1.00000
234 -2.1995 1.00000
235 -2.1961 1.00000
236 -2.1821 1.00000
237 -2.1729 1.00000
238 -2.1624 1.00000
239 -2.0917 1.00000
240 -2.0864 1.00000
241 -2.0809 1.00000
242 -2.0772 1.00000
243 -2.0695 1.00000
244 -2.0666 1.00000
245 -2.0499 1.00000
246 -2.0322 1.00000
247 -1.9711 1.00000
248 -1.9459 1.00000
249 -1.9423 1.00000
250 -1.9365 1.00000
251 -1.9304 1.00000
252 -1.9231 1.00000
253 -1.9135 1.00000
254 -1.9093 1.00000
255 -1.9000 1.00000
256 -1.8845 1.00000
257 -1.8820 1.00000
258 -1.8470 1.00000
259 -1.8432 1.00000
260 -1.8399 1.00000
261 -1.8071 1.00000
262 -1.6176 1.00000
263 -1.6015 1.00000
264 -1.5444 1.00000
265 -1.5025 1.00000
266 -1.4908 1.00000
267 -1.4829 1.00000
268 -1.4415 1.00000
269 -1.4391 1.00000
270 -1.4337 1.00000
271 -1.4295 1.00000
272 -1.4274 1.00000
273 -1.4105 1.00000
274 -1.3315 1.00000
275 -1.3270 1.00000
276 -1.3143 1.00000
277 -1.2316 1.00000
278 -1.2257 1.00000
279 -1.2234 1.00000
280 -1.2197 1.00000
281 -1.2173 1.00000
282 -1.2153 1.00000
283 -1.2040 1.00000
284 -1.1891 1.00000
285 -1.1638 1.00000
286 -1.0959 1.00000
287 -1.0891 1.00000
288 -1.0733 1.00000
289 -1.0669 1.00000
290 -1.0640 1.00000
291 -1.0589 1.00000
292 -1.0573 1.00000
293 -1.0503 1.00000
294 -1.0475 1.00000
295 -1.0431 1.00000
296 -1.0365 1.00000
297 -1.0246 1.00000
298 -1.0211 1.00000
299 -1.0159 1.00000
300 -1.0093 1.00000
301 -0.9531 1.00000
302 -0.9467 1.00000
303 -0.9087 1.00000
304 -0.8539 1.00000
305 -0.7714 1.00000
306 -0.7645 1.00000
307 -0.7618 1.00000
308 -0.7555 1.00000
309 -0.7493 1.00000
310 -0.7407 1.00000
311 -0.6542 1.00000
312 -0.6502 1.00000
313 -0.6464 1.00000
314 -0.5783 1.00000
315 -0.5743 1.00000
316 -0.5715 1.00000
317 -0.5710 1.00000
318 -0.5657 1.00000
319 -0.5544 1.00000
320 -0.5419 1.00000
321 -0.5357 1.00000
322 -0.5296 1.00000
323 -0.4833 1.00000
324 -0.4723 1.00000
325 -0.4720 1.00000
326 -0.4681 1.00000
327 -0.4659 1.00000
328 -0.4649 1.00000
329 -0.4279 1.00000
330 -0.4228 1.00000
331 -0.4204 1.00000
332 -0.4161 1.00001
333 -0.4119 1.00001
334 -0.4118 1.00001
335 -0.4049 1.00003
336 -0.4021 1.00004
337 -0.3981 1.00006
338 -0.3954 1.00008
339 -0.3896 1.00015
340 -0.3764 1.00058
341 -0.3699 1.00106
342 -0.3515 1.00474
343 -0.3099 1.03422
344 -0.1334 -0.00381
345 -0.1301 -0.00298
346 -0.1246 -0.00190
347 -0.1212 -0.00141
348 -0.1155 -0.00085
349 -0.1104 -0.00052
350 -0.0796 -0.00002
351 -0.0741 -0.00001
352 -0.0716 -0.00001
353 0.2095 -0.00000
354 0.2110 -0.00000
355 0.2177 -0.00000
356 0.2211 -0.00000
357 0.2238 -0.00000
358 0.2267 -0.00000
359 0.4382 -0.00000
360 0.4412 -0.00000
361 0.4482 -0.00000
362 0.4512 -0.00000
363 0.4536 -0.00000
364 0.4562 -0.00000
365 0.5580 -0.00000
366 0.5779 -0.00000
367 0.6009 -0.00000
368 0.9751 -0.00000
369 1.0005 -0.00000
370 1.0743 -0.00000
371 1.4457 0.00000
372 1.4822 0.00000
373 1.4953 0.00000
374 1.4994 0.00000
375 1.5194 0.00000
376 1.5715 0.00000
377 2.3071 0.00000
378 2.5386 0.00000
379 2.5607 0.00000
380 2.6020 0.00000
381 2.6745 0.00000
382 2.6967 0.00000
383 2.7761 0.00000
384 3.0592 0.00000
385 3.0626 0.00000
386 3.0691 0.00000
387 3.5268 0.00000
388 3.5371 0.00000
389 3.5446 0.00000
390 3.6994 0.00000
391 3.7605 0.00000
392 3.7793 0.00000
393 3.7909 0.00000
394 3.8168 0.00000
395 3.8382 0.00000
396 3.9971 0.00000
397 4.0053 0.00000
398 4.0342 0.00000
399 4.4004 0.00000
400 4.4086 0.00000
401 4.4299 0.00000
402 4.6378 0.00000
403 4.6599 0.00000
404 4.7077 0.00000
405 4.7171 0.00000
406 5.0676 0.00000
407 5.1708 0.00000
408 5.2260 0.00000
409 5.3417 0.00000
410 5.4034 0.00000
411 5.4625 0.00000
412 5.5234 0.00000
413 5.6646 0.00000
414 5.7317 0.00000
415 5.7600 0.00000
416 5.7757 0.00000
417 5.8299 0.00000
418 5.8578 0.00000
419 5.9205 0.00000
420 5.9954 0.00000
421 6.0236 0.00000
422 6.0754 0.00000
423 6.1482 0.00000
424 6.2230 0.00000
425 6.2863 0.00000
426 6.3456 0.00000
427 6.3721 0.00000
428 6.4219 0.00000
429 6.4414 0.00000
430 6.4525 0.00000
431 6.4707 0.00000
432 6.5093 0.00000
433 6.5424 0.00000
434 6.5980 0.00000
435 6.6160 0.00000
436 6.6283 0.00000
437 6.7470 0.00000
438 6.8240 0.00000
439 6.8847 0.00000
440 6.9504 0.00000
441 6.9771 0.00000
442 7.0101 0.00000
443 7.2694 0.00000
444 7.3192 0.00000
445 7.3901 0.00000
446 7.4676 0.00000
447 7.5024 0.00000
448 7.5928 0.00000
Fermi energy: -0.2439121733
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5031 1.00000
2 -21.1105 1.00000
3 -20.7639 1.00000
4 -19.5329 1.00000
5 -11.9485 1.00000
6 -9.8458 1.00000
7 -9.3369 1.00000
8 -8.5766 1.00000
9 -8.4789 1.00000
10 -8.0087 1.00000
11 -8.0054 1.00000
12 -8.0037 1.00000
13 -8.0025 1.00000
14 -8.0010 1.00000
15 -7.9961 1.00000
16 -7.3936 1.00000
17 -7.3240 1.00000
18 -7.2166 1.00000
19 -7.0756 1.00000
20 -7.0732 1.00000
21 -7.0702 1.00000
22 -6.9344 1.00000
23 -6.9312 1.00000
24 -6.9306 1.00000
25 -6.9249 1.00000
26 -6.9144 1.00000
27 -6.9129 1.00000
28 -6.9097 1.00000
29 -6.9081 1.00000
30 -6.9074 1.00000
31 -6.6284 1.00000
32 -6.4772 1.00000
33 -6.4696 1.00000
34 -6.4682 1.00000
35 -6.4606 1.00000
36 -6.1920 1.00000
37 -6.1706 1.00000
38 -6.1687 1.00000
39 -6.1652 1.00000
40 -6.1639 1.00000
41 -6.1612 1.00000
42 -6.1608 1.00000
43 -6.1578 1.00000
44 -6.1568 1.00000
45 -6.1555 1.00000
46 -6.1536 1.00000
47 -6.1506 1.00000
48 -6.1497 1.00000
49 -6.1462 1.00000
50 -6.1452 1.00000
51 -6.0655 1.00000
52 -6.0601 1.00000
53 -6.0594 1.00000
54 -6.0051 1.00000
55 -6.0022 1.00000
56 -5.9995 1.00000
57 -5.9973 1.00000
58 -5.9956 1.00000
59 -5.9926 1.00000
60 -5.8451 1.00000
61 -5.8084 1.00000
62 -5.8052 1.00000
63 -5.8018 1.00000
64 -5.7963 1.00000
65 -5.7938 1.00000
66 -5.6848 1.00000
67 -5.6815 1.00000
68 -5.6779 1.00000
69 -5.6763 1.00000
70 -5.6731 1.00000
71 -5.6721 1.00000
72 -5.4100 1.00000
73 -5.3327 1.00000
74 -5.3305 1.00000
75 -5.3281 1.00000
76 -5.3261 1.00000
77 -5.3252 1.00000
78 -5.3058 1.00000
79 -5.2366 1.00000
80 -5.2330 1.00000
81 -5.1961 1.00000
82 -5.1819 1.00000
83 -5.1770 1.00000
84 -5.1665 1.00000
85 -5.1641 1.00000
86 -5.1628 1.00000
87 -5.1486 1.00000
88 -5.1298 1.00000
89 -5.1268 1.00000
90 -5.1237 1.00000
91 -5.1230 1.00000
92 -5.1217 1.00000
93 -5.0997 1.00000
94 -4.7346 1.00000
95 -4.7273 1.00000
96 -4.7213 1.00000
97 -4.7127 1.00000
98 -4.7113 1.00000
99 -4.7072 1.00000
100 -4.6681 1.00000
101 -4.6654 1.00000
102 -4.6618 1.00000
103 -4.6598 1.00000
104 -4.6574 1.00000
105 -4.6552 1.00000
106 -4.6530 1.00000
107 -4.6516 1.00000
108 -4.6509 1.00000
109 -4.6494 1.00000
110 -4.6436 1.00000
111 -4.6262 1.00000
112 -4.5320 1.00000
113 -4.5276 1.00000
114 -4.5231 1.00000
115 -4.5215 1.00000
116 -4.5203 1.00000
117 -4.5169 1.00000
118 -4.3139 1.00000
119 -4.2538 1.00000
120 -4.2381 1.00000
121 -4.2361 1.00000
122 -4.2304 1.00000
123 -4.2228 1.00000
124 -4.2203 1.00000
125 -4.2176 1.00000
126 -4.2138 1.00000
127 -4.1623 1.00000
128 -4.1485 1.00000
129 -4.1428 1.00000
130 -4.1376 1.00000
131 -4.1035 1.00000
132 -4.0854 1.00000
133 -4.0758 1.00000
134 -4.0730 1.00000
135 -4.0658 1.00000
136 -4.0650 1.00000
137 -4.0525 1.00000
138 -3.9724 1.00000
139 -3.9297 1.00000
140 -3.9279 1.00000
141 -3.9269 1.00000
142 -3.9229 1.00000
143 -3.9159 1.00000
144 -3.9121 1.00000
145 -3.9092 1.00000
146 -3.9081 1.00000
147 -3.8396 1.00000
148 -3.7980 1.00000
149 -3.7961 1.00000
150 -3.7000 1.00000
151 -3.6973 1.00000
152 -3.6917 1.00000
153 -3.6898 1.00000
154 -3.6879 1.00000
155 -3.6817 1.00000
156 -3.6059 1.00000
157 -3.6004 1.00000
158 -3.5950 1.00000
159 -3.4669 1.00000
160 -3.4435 1.00000
161 -3.4415 1.00000
162 -3.4381 1.00000
163 -3.4361 1.00000
164 -3.4322 1.00000
165 -3.4170 1.00000
166 -3.3550 1.00000
167 -3.3363 1.00000
168 -3.3354 1.00000
169 -3.3276 1.00000
170 -3.3236 1.00000
171 -3.3192 1.00000
172 -3.3156 1.00000
173 -3.2812 1.00000
174 -3.2798 1.00000
175 -3.2634 1.00000
176 -3.2578 1.00000
177 -3.2494 1.00000
178 -3.2486 1.00000
179 -3.2457 1.00000
180 -3.2429 1.00000
181 -3.2408 1.00000
182 -3.2388 1.00000
183 -3.2372 1.00000
184 -3.2347 1.00000
185 -3.2324 1.00000
186 -3.2304 1.00000
187 -3.2269 1.00000
188 -3.2237 1.00000
189 -3.2221 1.00000
190 -3.2169 1.00000
191 -3.2157 1.00000
192 -3.2124 1.00000
193 -3.1985 1.00000
194 -3.1487 1.00000
195 -3.1129 1.00000
196 -3.1102 1.00000
197 -3.1019 1.00000
198 -3.0963 1.00000
199 -3.0941 1.00000
200 -3.0766 1.00000
201 -3.0647 1.00000
202 -3.0436 1.00000
203 -3.0380 1.00000
204 -3.0298 1.00000
205 -3.0232 1.00000
206 -3.0161 1.00000
207 -2.9761 1.00000
208 -2.9559 1.00000
209 -2.9434 1.00000
210 -2.9380 1.00000
211 -2.9324 1.00000
212 -2.9175 1.00000
213 -2.9119 1.00000
214 -2.9075 1.00000
215 -2.8964 1.00000
216 -2.7073 1.00000
217 -2.6358 1.00000
218 -2.5409 1.00000
219 -2.5393 1.00000
220 -2.5328 1.00000
221 -2.5300 1.00000
222 -2.5269 1.00000
223 -2.5252 1.00000
224 -2.4768 1.00000
225 -2.4753 1.00000
226 -2.4675 1.00000
227 -2.4671 1.00000
228 -2.4656 1.00000
229 -2.4524 1.00000
230 -2.4333 1.00000
231 -2.4153 1.00000
232 -2.4085 1.00000
233 -2.4031 1.00000
234 -2.3501 1.00000
235 -2.3308 1.00000
236 -2.3106 1.00000
237 -2.2684 1.00000
238 -2.2630 1.00000
239 -2.2617 1.00000
240 -2.2579 1.00000
241 -2.2568 1.00000
242 -2.2517 1.00000
243 -2.1798 1.00000
244 -2.1727 1.00000
245 -2.1710 1.00000
246 -2.1609 1.00000
247 -2.1345 1.00000
248 -2.0612 1.00000
249 -1.8937 1.00000
250 -1.8823 1.00000
251 -1.8765 1.00000
252 -1.8722 1.00000
253 -1.8707 1.00000
254 -1.8665 1.00000
255 -1.8328 1.00000
256 -1.8137 1.00000
257 -1.7980 1.00000
258 -1.7946 1.00000
259 -1.7893 1.00000
260 -1.7866 1.00000
261 -1.7850 1.00000
262 -1.7820 1.00000
263 -1.7594 1.00000
264 -1.7583 1.00000
265 -1.7541 1.00000
266 -1.7509 1.00000
267 -1.7498 1.00000
268 -1.7439 1.00000
269 -1.5882 1.00000
270 -1.5825 1.00000
271 -1.5779 1.00000
272 -1.5734 1.00000
273 -1.5699 1.00000
274 -1.5683 1.00000
275 -1.5277 1.00000
276 -1.5124 1.00000
277 -1.5115 1.00000
278 -1.5031 1.00000
279 -1.5003 1.00000
280 -1.4724 1.00000
281 -1.4659 1.00000
282 -1.4579 1.00000
283 -1.4560 1.00000
284 -1.4495 1.00000
285 -1.4387 1.00000
286 -1.4307 1.00000
287 -1.4224 1.00000
288 -1.3260 1.00000
289 -1.3075 1.00000
290 -1.3036 1.00000
291 -1.2989 1.00000
292 -1.2954 1.00000
293 -1.2880 1.00000
294 -1.2840 1.00000
295 -1.1898 1.00000
296 -1.1866 1.00000
297 -1.1827 1.00000
298 -1.0111 1.00000
299 -0.9993 1.00000
300 -0.9813 1.00000
301 -0.7854 1.00000
302 -0.7803 1.00000
303 -0.7771 1.00000
304 -0.7763 1.00000
305 -0.7732 1.00000
306 -0.7722 1.00000
307 -0.7131 1.00000
308 -0.7086 1.00000
309 -0.6393 1.00000
310 -0.5875 1.00000
311 -0.5823 1.00000
312 -0.5764 1.00000
313 -0.5742 1.00000
314 -0.5611 1.00000
315 -0.5254 1.00000
316 -0.4625 1.00000
317 -0.4531 1.00000
318 -0.4294 1.00000
319 -0.3765 1.00057
320 -0.3745 1.00069
321 -0.3730 1.00080
322 -0.2705 0.88671
323 -0.2568 0.71080
324 -0.2135 0.07666
325 -0.2120 0.06371
326 -0.2085 0.03758
327 -0.2066 0.02502
328 -0.2032 0.00654
329 -0.2005 -0.00547
330 -0.1978 -0.01513
331 -0.1971 -0.01706
332 -0.1958 -0.02073
333 -0.1883 -0.03324
334 -0.1867 -0.03436
335 -0.1797 -0.03495
336 -0.1441 -0.00810
337 -0.1431 -0.00759
338 -0.1399 -0.00611
339 -0.0064 -0.00000
340 0.0172 -0.00000
341 0.0255 -0.00000
342 0.0344 -0.00000
343 0.0351 -0.00000
344 0.0380 -0.00000
345 0.0391 -0.00000
346 0.0434 -0.00000
347 0.0539 -0.00000
348 0.0570 -0.00000
349 0.0602 -0.00000
350 0.0624 -0.00000
351 0.0653 -0.00000
352 0.0670 -0.00000
353 0.1413 -0.00000
354 0.3410 -0.00000
355 0.3436 -0.00000
356 0.3453 -0.00000
357 0.3690 -0.00000
358 0.3696 -0.00000
359 0.3712 -0.00000
360 0.4303 -0.00000
361 0.6989 -0.00000
362 0.7120 -0.00000
363 0.7322 -0.00000
364 1.8222 0.00000
365 1.8231 0.00000
366 1.8251 0.00000
367 1.8254 0.00000
368 1.8264 0.00000
369 1.8278 0.00000
370 1.9760 0.00000
371 2.1124 0.00000
372 2.1351 0.00000
373 2.1425 0.00000
374 2.1464 0.00000
375 2.1499 0.00000
376 2.1580 0.00000
377 2.1834 0.00000
378 2.2405 0.00000
379 2.3295 0.00000
380 2.3521 0.00000
381 2.3590 0.00000
382 2.3656 0.00000
383 2.3674 0.00000
384 2.4160 0.00000
385 2.4835 0.00000
386 2.4895 0.00000
387 2.5048 0.00000
388 2.5483 0.00000
389 2.8345 0.00000
390 2.8373 0.00000
391 2.8528 0.00000
392 3.4218 0.00000
393 3.4657 0.00000
394 3.4705 0.00000
395 3.4914 0.00000
396 3.5131 0.00000
397 3.5423 0.00000
398 4.3039 0.00000
399 4.4055 0.00000
400 4.4327 0.00000
401 4.4555 0.00000
402 4.4882 0.00000
403 4.5476 0.00000
404 4.7428 0.00000
405 4.8991 0.00000
406 5.1183 0.00000
407 5.2340 0.00000
408 5.3018 0.00000
409 5.3323 0.00000
410 5.3528 0.00000
411 5.3790 0.00000
412 5.3876 0.00000
413 5.5499 0.00000
414 5.6114 0.00000
415 5.7820 0.00000
416 5.7857 0.00000
417 5.7970 0.00000
418 5.8609 0.00000
419 5.8956 0.00000
420 5.9198 0.00000
421 6.0411 0.00000
422 6.1638 0.00000
423 6.2727 0.00000
424 6.3121 0.00000
425 6.3718 0.00000
426 6.3823 0.00000
427 6.4110 0.00000
428 6.4713 0.00000
429 6.5008 0.00000
430 6.5619 0.00000
431 6.7597 0.00000
432 6.8450 0.00000
433 6.8492 0.00000
434 6.8916 0.00000
435 6.9043 0.00000
436 6.9724 0.00000
437 7.1024 0.00000
438 7.1619 0.00000
439 7.2472 0.00000
440 7.3313 0.00000
441 7.3592 0.00000
442 7.4005 0.00000
443 7.4103 0.00000
444 7.4438 0.00000
445 7.4882 0.00000
446 7.5288 0.00000
447 7.5550 0.00000
448 7.6035 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.5030 1.00000
2 -21.1105 1.00000
3 -20.7638 1.00000
4 -19.5328 1.00000
5 -11.9484 1.00000
6 -9.6038 1.00000
7 -9.3359 1.00000
8 -8.9188 1.00000
9 -8.5765 1.00000
10 -8.3093 1.00000
11 -8.3075 1.00000
12 -8.2401 1.00000
13 -7.6065 1.00000
14 -7.4208 1.00000
15 -7.4184 1.00000
16 -7.2926 1.00000
17 -7.2608 1.00000
18 -7.1091 1.00000
19 -7.0896 1.00000
20 -7.0830 1.00000
21 -7.0753 1.00000
22 -7.0614 1.00000
23 -6.9044 1.00000
24 -6.9011 1.00000
25 -6.8476 1.00000
26 -6.7463 1.00000
27 -6.7452 1.00000
28 -6.7088 1.00000
29 -6.6803 1.00000
30 -6.6786 1.00000
31 -6.6474 1.00000
32 -6.5774 1.00000
33 -6.5687 1.00000
34 -6.5329 1.00000
35 -6.4730 1.00000
36 -6.4633 1.00000
37 -6.4584 1.00000
38 -6.4431 1.00000
39 -6.3561 1.00000
40 -6.3458 1.00000
41 -6.3435 1.00000
42 -6.3193 1.00000
43 -6.3154 1.00000
44 -6.2100 1.00000
45 -6.2038 1.00000
46 -6.1943 1.00000
47 -6.1561 1.00000
48 -6.1040 1.00000
49 -6.0960 1.00000
50 -6.0339 1.00000
51 -6.0317 1.00000
52 -6.0070 1.00000
53 -6.0028 1.00000
54 -5.9828 1.00000
55 -5.9790 1.00000
56 -5.9706 1.00000
57 -5.9558 1.00000
58 -5.9438 1.00000
59 -5.9412 1.00000
60 -5.9342 1.00000
61 -5.9289 1.00000
62 -5.9256 1.00000
63 -5.9219 1.00000
64 -5.8460 1.00000
65 -5.8435 1.00000
66 -5.7745 1.00000
67 -5.7710 1.00000
68 -5.7173 1.00000
69 -5.6842 1.00000
70 -5.6746 1.00000
71 -5.6012 1.00000
72 -5.5951 1.00000
73 -5.5847 1.00000
74 -5.5808 1.00000
75 -5.5171 1.00000
76 -5.5144 1.00000
77 -5.4132 1.00000
78 -5.3922 1.00000
79 -5.3515 1.00000
80 -5.2816 1.00000
81 -5.2684 1.00000
82 -5.2161 1.00000
83 -5.2132 1.00000
84 -5.1672 1.00000
85 -5.1547 1.00000
86 -5.1284 1.00000
87 -5.0654 1.00000
88 -5.0572 1.00000
89 -5.0422 1.00000
90 -5.0349 1.00000
91 -4.9989 1.00000
92 -4.9941 1.00000
93 -4.9732 1.00000
94 -4.9559 1.00000
95 -4.9286 1.00000
96 -4.8737 1.00000
97 -4.8695 1.00000
98 -4.8148 1.00000
99 -4.8073 1.00000
100 -4.7683 1.00000
101 -4.7640 1.00000
102 -4.7414 1.00000
103 -4.7360 1.00000
104 -4.7297 1.00000
105 -4.6941 1.00000
106 -4.6908 1.00000
107 -4.6158 1.00000
108 -4.6129 1.00000
109 -4.5863 1.00000
110 -4.5734 1.00000
111 -4.5495 1.00000
112 -4.5430 1.00000
113 -4.4973 1.00000
114 -4.4953 1.00000
115 -4.4606 1.00000
116 -4.3639 1.00000
117 -4.3575 1.00000
118 -4.3519 1.00000
119 -4.3237 1.00000
120 -4.3127 1.00000
121 -4.2699 1.00000
122 -4.2497 1.00000
123 -4.2033 1.00000
124 -4.1686 1.00000
125 -4.1539 1.00000
126 -4.1476 1.00000
127 -4.1411 1.00000
128 -4.1177 1.00000
129 -4.0987 1.00000
130 -4.0675 1.00000
131 -4.0524 1.00000
132 -4.0444 1.00000
133 -4.0413 1.00000
134 -4.0269 1.00000
135 -3.9944 1.00000
136 -3.9761 1.00000
137 -3.9746 1.00000
138 -3.9550 1.00000
139 -3.9412 1.00000
140 -3.9230 1.00000
141 -3.9205 1.00000
142 -3.9072 1.00000
143 -3.8798 1.00000
144 -3.8559 1.00000
145 -3.8082 1.00000
146 -3.7587 1.00000
147 -3.7563 1.00000
148 -3.7431 1.00000
149 -3.7418 1.00000
150 -3.7319 1.00000
151 -3.7269 1.00000
152 -3.7030 1.00000
153 -3.6718 1.00000
154 -3.6571 1.00000
155 -3.6430 1.00000
156 -3.6191 1.00000
157 -3.6133 1.00000
158 -3.5907 1.00000
159 -3.5810 1.00000
160 -3.5457 1.00000
161 -3.5382 1.00000
162 -3.5330 1.00000
163 -3.5310 1.00000
164 -3.5240 1.00000
165 -3.5192 1.00000
166 -3.4857 1.00000
167 -3.4749 1.00000
168 -3.4714 1.00000
169 -3.4316 1.00000
170 -3.4169 1.00000
171 -3.4105 1.00000
172 -3.3998 1.00000
173 -3.3843 1.00000
174 -3.3730 1.00000
175 -3.3682 1.00000
176 -3.3558 1.00000
177 -3.3462 1.00000
178 -3.3339 1.00000
179 -3.3300 1.00000
180 -3.3106 1.00000
181 -3.2790 1.00000
182 -3.2525 1.00000
183 -3.2462 1.00000
184 -3.2290 1.00000
185 -3.2173 1.00000
186 -3.2134 1.00000
187 -3.2099 1.00000
188 -3.1952 1.00000
189 -3.1815 1.00000
190 -3.1733 1.00000
191 -3.1682 1.00000
192 -3.1663 1.00000
193 -3.1530 1.00000
194 -3.1443 1.00000
195 -3.1378 1.00000
196 -3.1263 1.00000
197 -3.1176 1.00000
198 -3.0680 1.00000
199 -3.0500 1.00000
200 -2.9908 1.00000
201 -2.9680 1.00000
202 -2.9381 1.00000
203 -2.9034 1.00000
204 -2.8833 1.00000
205 -2.8745 1.00000
206 -2.8636 1.00000
207 -2.8494 1.00000
208 -2.8143 1.00000
209 -2.7767 1.00000
210 -2.7554 1.00000
211 -2.7500 1.00000
212 -2.7445 1.00000
213 -2.7270 1.00000
214 -2.6435 1.00000
215 -2.6062 1.00000
216 -2.5926 1.00000
217 -2.5815 1.00000
218 -2.5745 1.00000
219 -2.5539 1.00000
220 -2.5334 1.00000
221 -2.4733 1.00000
222 -2.4203 1.00000
223 -2.4137 1.00000
224 -2.4120 1.00000
225 -2.4078 1.00000
226 -2.4038 1.00000
227 -2.4008 1.00000
228 -2.3941 1.00000
229 -2.3766 1.00000
230 -2.3733 1.00000
231 -2.3650 1.00000
232 -2.3608 1.00000
233 -2.3360 1.00000
234 -2.3151 1.00000
235 -2.3006 1.00000
236 -2.2954 1.00000
237 -2.2669 1.00000
238 -2.2100 1.00000
239 -2.2073 1.00000
240 -2.1912 1.00000
241 -2.1847 1.00000
242 -2.1480 1.00000
243 -2.1397 1.00000
244 -2.1151 1.00000
245 -2.0654 1.00000
246 -2.0267 1.00000
247 -2.0015 1.00000
248 -1.9785 1.00000
249 -1.9648 1.00000
250 -1.9531 1.00000
251 -1.9359 1.00000
252 -1.9269 1.00000
253 -1.8447 1.00000
254 -1.8374 1.00000
255 -1.8202 1.00000
256 -1.7912 1.00000
257 -1.7470 1.00000
258 -1.7443 1.00000
259 -1.6575 1.00000
260 -1.6403 1.00000
261 -1.6354 1.00000
262 -1.6135 1.00000
263 -1.6099 1.00000
264 -1.5952 1.00000
265 -1.5921 1.00000
266 -1.5493 1.00000
267 -1.5390 1.00000
268 -1.4684 1.00000
269 -1.4504 1.00000
270 -1.4320 1.00000
271 -1.4284 1.00000
272 -1.4247 1.00000
273 -1.4118 1.00000
274 -1.3800 1.00000
275 -1.3679 1.00000
276 -1.3528 1.00000
277 -1.3467 1.00000
278 -1.3427 1.00000
279 -1.3382 1.00000
280 -1.3283 1.00000
281 -1.3065 1.00000
282 -1.2994 1.00000
283 -1.2908 1.00000
284 -1.2581 1.00000
285 -1.2465 1.00000
286 -1.2220 1.00000
287 -1.2133 1.00000
288 -1.1896 1.00000
289 -1.1778 1.00000
290 -1.1410 1.00000
291 -1.1362 1.00000
292 -1.0951 1.00000
293 -1.0779 1.00000
294 -1.0763 1.00000
295 -1.0734 1.00000
296 -1.0631 1.00000
297 -1.0374 1.00000
298 -0.9171 1.00000
299 -0.9105 1.00000
300 -0.8767 1.00000
301 -0.8614 1.00000
302 -0.8532 1.00000
303 -0.8470 1.00000
304 -0.8226 1.00000
305 -0.8009 1.00000
306 -0.7907 1.00000
307 -0.7451 1.00000
308 -0.7350 1.00000
309 -0.7178 1.00000
310 -0.6863 1.00000
311 -0.6722 1.00000
312 -0.6693 1.00000
313 -0.6603 1.00000
314 -0.6198 1.00000
315 -0.6081 1.00000
316 -0.6043 1.00000
317 -0.5614 1.00000
318 -0.5562 1.00000
319 -0.5475 1.00000
320 -0.5403 1.00000
321 -0.4924 1.00000
322 -0.4857 1.00000
323 -0.4545 1.00000
324 -0.4519 1.00000
325 -0.4325 1.00000
326 -0.4280 1.00000
327 -0.4248 1.00000
328 -0.4102 1.00001
329 -0.4076 1.00002
330 -0.3784 1.00048
331 -0.3712 1.00094
332 -0.3624 1.00204
333 -0.3609 1.00230
334 -0.3569 1.00317
335 -0.3436 1.00815
336 -0.3342 1.01418
337 -0.2536 0.66030
338 -0.2359 0.36631
339 -0.2312 0.29199
340 -0.2274 0.23679
341 -0.1787 -0.03459
342 -0.1735 -0.03148
343 -0.1681 -0.02691
344 -0.1600 -0.01949
345 -0.1577 -0.01750
346 -0.1544 -0.01482
347 -0.1289 -0.00270
348 -0.1260 -0.00213
349 -0.0053 -0.00000
350 0.0271 -0.00000
351 0.0341 -0.00000
352 0.0598 -0.00000
353 0.0630 -0.00000
354 0.0907 -0.00000
355 0.0948 -0.00000
356 0.1058 -0.00000
357 0.2991 -0.00000
358 0.4124 -0.00000
359 0.4330 -0.00000
360 0.4349 -0.00000
361 0.5327 -0.00000
362 0.5672 -0.00000
363 0.6151 -0.00000
364 0.6221 -0.00000
365 0.6734 -0.00000
366 1.2447 0.00000
367 1.3679 0.00000
368 1.3773 0.00000
369 1.4557 0.00000
370 1.5411 0.00000
371 1.6357 0.00000
372 1.6758 0.00000
373 1.7406 0.00000
374 1.7437 0.00000
375 1.8456 0.00000
376 1.9012 0.00000
377 2.0571 0.00000
378 2.0797 0.00000
379 2.2283 0.00000
380 2.2648 0.00000
381 2.3899 0.00000
382 2.7202 0.00000
383 2.7389 0.00000
384 2.7610 0.00000
385 2.7988 0.00000
386 2.9825 0.00000
387 3.0580 0.00000
388 3.2843 0.00000
389 3.2899 0.00000
390 3.3115 0.00000
391 3.3431 0.00000
392 3.7280 0.00000
393 3.7819 0.00000
394 3.9235 0.00000
395 3.9672 0.00000
396 4.0160 0.00000
397 4.0628 0.00000
398 4.0846 0.00000
399 4.2093 0.00000
400 4.2339 0.00000
401 4.6294 0.00000
402 5.0049 0.00000
403 5.0204 0.00000
404 5.0638 0.00000
405 5.0722 0.00000
406 5.2215 0.00000
407 5.2821 0.00000
408 5.3822 0.00000
409 5.3892 0.00000
410 5.4253 0.00000
411 5.4505 0.00000
412 5.5076 0.00000
413 5.6040 0.00000
414 5.7169 0.00000
415 5.7557 0.00000
416 5.8462 0.00000
417 5.8626 0.00000
418 5.9001 0.00000
419 5.9296 0.00000
420 5.9517 0.00000
421 5.9569 0.00000
422 5.9720 0.00000
423 5.9919 0.00000
424 6.0172 0.00000
425 6.0432 0.00000
426 6.0842 0.00000
427 6.2329 0.00000
428 6.2781 0.00000
429 6.4298 0.00000
430 6.4856 0.00000
431 6.5328 0.00000
432 6.6187 0.00000
433 6.6428 0.00000
434 6.6957 0.00000
435 6.7176 0.00000
436 6.7494 0.00000
437 6.7627 0.00000
438 6.8045 0.00000
439 6.8158 0.00000
440 6.9048 0.00000
441 6.9257 0.00000
442 6.9450 0.00000
443 7.0226 0.00000
444 7.0575 0.00000
445 7.1115 0.00000
446 7.1680 0.00000
447 7.2262 0.00000
448 7.3082 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5030 1.00000
2 -21.1105 1.00000
3 -20.7638 1.00000
4 -19.5329 1.00000
5 -11.9484 1.00000
6 -9.6037 1.00000
7 -9.3358 1.00000
8 -8.9184 1.00000
9 -8.5771 1.00000
10 -8.3095 1.00000
11 -8.3071 1.00000
12 -8.2402 1.00000
13 -7.6060 1.00000
14 -7.4204 1.00000
15 -7.4188 1.00000
16 -7.2944 1.00000
17 -7.2619 1.00000
18 -7.1091 1.00000
19 -7.0893 1.00000
20 -7.0813 1.00000
21 -7.0754 1.00000
22 -7.0585 1.00000
23 -6.9043 1.00000
24 -6.9023 1.00000
25 -6.8474 1.00000
26 -6.7466 1.00000
27 -6.7451 1.00000
28 -6.7095 1.00000
29 -6.6804 1.00000
30 -6.6792 1.00000
31 -6.6428 1.00000
32 -6.5788 1.00000
33 -6.5694 1.00000
34 -6.5340 1.00000
35 -6.4720 1.00000
36 -6.4629 1.00000
37 -6.4619 1.00000
38 -6.4401 1.00000
39 -6.3575 1.00000
40 -6.3442 1.00000
41 -6.3433 1.00000
42 -6.3181 1.00000
43 -6.3158 1.00000
44 -6.2094 1.00000
45 -6.2042 1.00000
46 -6.1897 1.00000
47 -6.1495 1.00000
48 -6.1086 1.00000
49 -6.0960 1.00000
50 -6.0376 1.00000
51 -6.0338 1.00000
52 -6.0122 1.00000
53 -6.0041 1.00000
54 -5.9870 1.00000
55 -5.9788 1.00000
56 -5.9641 1.00000
57 -5.9537 1.00000
58 -5.9447 1.00000
59 -5.9422 1.00000
60 -5.9374 1.00000
61 -5.9277 1.00000
62 -5.9247 1.00000
63 -5.9226 1.00000
64 -5.8514 1.00000
65 -5.8435 1.00000
66 -5.7751 1.00000
67 -5.7721 1.00000
68 -5.7102 1.00000
69 -5.6891 1.00000
70 -5.6735 1.00000
71 -5.6050 1.00000
72 -5.5951 1.00000
73 -5.5850 1.00000
74 -5.5822 1.00000
75 -5.5175 1.00000
76 -5.5140 1.00000
77 -5.4280 1.00000
78 -5.3930 1.00000
79 -5.3471 1.00000
80 -5.2763 1.00000
81 -5.2567 1.00000
82 -5.2151 1.00000
83 -5.2112 1.00000
84 -5.1654 1.00000
85 -5.1627 1.00000
86 -5.1259 1.00000
87 -5.0651 1.00000
88 -5.0586 1.00000
89 -5.0394 1.00000
90 -5.0312 1.00000
91 -4.9961 1.00000
92 -4.9925 1.00000
93 -4.9714 1.00000
94 -4.9640 1.00000
95 -4.9243 1.00000
96 -4.8724 1.00000
97 -4.8685 1.00000
98 -4.8134 1.00000
99 -4.8075 1.00000
100 -4.7680 1.00000
101 -4.7648 1.00000
102 -4.7429 1.00000
103 -4.7324 1.00000
104 -4.7306 1.00000
105 -4.6936 1.00000
106 -4.6896 1.00000
107 -4.6170 1.00000
108 -4.6109 1.00000
109 -4.5807 1.00000
110 -4.5795 1.00000
111 -4.5485 1.00000
112 -4.5395 1.00000
113 -4.4976 1.00000
114 -4.4941 1.00000
115 -4.4626 1.00000
116 -4.3703 1.00000
117 -4.3582 1.00000
118 -4.3531 1.00000
119 -4.3231 1.00000
120 -4.3143 1.00000
121 -4.2611 1.00000
122 -4.2523 1.00000
123 -4.2182 1.00000
124 -4.1673 1.00000
125 -4.1551 1.00000
126 -4.1535 1.00000
127 -4.1473 1.00000
128 -4.1189 1.00000
129 -4.0843 1.00000
130 -4.0615 1.00000
131 -4.0523 1.00000
132 -4.0446 1.00000
133 -4.0429 1.00000
134 -4.0350 1.00000
135 -4.0010 1.00000
136 -3.9824 1.00000
137 -3.9719 1.00000
138 -3.9566 1.00000
139 -3.9399 1.00000
140 -3.9224 1.00000
141 -3.9188 1.00000
142 -3.8948 1.00000
143 -3.8719 1.00000
144 -3.8562 1.00000
145 -3.8132 1.00000
146 -3.7597 1.00000
147 -3.7512 1.00000
148 -3.7447 1.00000
149 -3.7412 1.00000
150 -3.7335 1.00000
151 -3.7277 1.00000
152 -3.7017 1.00000
153 -3.6726 1.00000
154 -3.6569 1.00000
155 -3.6452 1.00000
156 -3.6154 1.00000
157 -3.6122 1.00000
158 -3.5917 1.00000
159 -3.5837 1.00000
160 -3.5483 1.00000
161 -3.5374 1.00000
162 -3.5326 1.00000
163 -3.5266 1.00000
164 -3.5210 1.00000
165 -3.5134 1.00000
166 -3.4819 1.00000
167 -3.4745 1.00000
168 -3.4711 1.00000
169 -3.4332 1.00000
170 -3.4152 1.00000
171 -3.4083 1.00000
172 -3.4014 1.00000
173 -3.3762 1.00000
174 -3.3696 1.00000
175 -3.3643 1.00000
176 -3.3502 1.00000
177 -3.3462 1.00000
178 -3.3344 1.00000
179 -3.3288 1.00000
180 -3.3038 1.00000
181 -3.2797 1.00000
182 -3.2499 1.00000
183 -3.2451 1.00000
184 -3.2289 1.00000
185 -3.2230 1.00000
186 -3.2141 1.00000
187 -3.2031 1.00000
188 -3.1934 1.00000
189 -3.1832 1.00000
190 -3.1765 1.00000
191 -3.1722 1.00000
192 -3.1700 1.00000
193 -3.1635 1.00000
194 -3.1465 1.00000
195 -3.1377 1.00000
196 -3.1272 1.00000
197 -3.1219 1.00000
198 -3.0757 1.00000
199 -3.0666 1.00000
200 -2.9792 1.00000
201 -2.9664 1.00000
202 -2.9505 1.00000
203 -2.9009 1.00000
204 -2.8780 1.00000
205 -2.8772 1.00000
206 -2.8611 1.00000
207 -2.8517 1.00000
208 -2.8236 1.00000
209 -2.7666 1.00000
210 -2.7590 1.00000
211 -2.7514 1.00000
212 -2.7436 1.00000
213 -2.7122 1.00000
214 -2.6661 1.00000
215 -2.6026 1.00000
216 -2.5880 1.00000
217 -2.5792 1.00000
218 -2.5716 1.00000
219 -2.5631 1.00000
220 -2.5262 1.00000
221 -2.4892 1.00000
222 -2.4198 1.00000
223 -2.4166 1.00000
224 -2.4113 1.00000
225 -2.4078 1.00000
226 -2.4034 1.00000
227 -2.3984 1.00000
228 -2.3954 1.00000
229 -2.3857 1.00000
230 -2.3734 1.00000
231 -2.3585 1.00000
232 -2.3502 1.00000
233 -2.3335 1.00000
234 -2.3085 1.00000
235 -2.3037 1.00000
236 -2.2921 1.00000
237 -2.2823 1.00000
238 -2.2054 1.00000
239 -2.2002 1.00000
240 -2.1974 1.00000
241 -2.1902 1.00000
242 -2.1494 1.00000
243 -2.1353 1.00000
244 -2.1111 1.00000
245 -2.0456 1.00000
246 -2.0257 1.00000
247 -2.0008 1.00000
248 -1.9857 1.00000
249 -1.9689 1.00000
250 -1.9537 1.00000
251 -1.9343 1.00000
252 -1.9269 1.00000
253 -1.8481 1.00000
254 -1.8378 1.00000
255 -1.8200 1.00000
256 -1.8078 1.00000
257 -1.7465 1.00000
258 -1.7428 1.00000
259 -1.6597 1.00000
260 -1.6403 1.00000
261 -1.6378 1.00000
262 -1.6134 1.00000
263 -1.6060 1.00000
264 -1.5953 1.00000
265 -1.5930 1.00000
266 -1.5497 1.00000
267 -1.5342 1.00000
268 -1.4658 1.00000
269 -1.4507 1.00000
270 -1.4305 1.00000
271 -1.4275 1.00000
272 -1.4191 1.00000
273 -1.4089 1.00000
274 -1.3828 1.00000
275 -1.3696 1.00000
276 -1.3521 1.00000
277 -1.3461 1.00000
278 -1.3438 1.00000
279 -1.3392 1.00000
280 -1.3267 1.00000
281 -1.3064 1.00000
282 -1.3003 1.00000
283 -1.2846 1.00000
284 -1.2710 1.00000
285 -1.2433 1.00000
286 -1.2251 1.00000
287 -1.2142 1.00000
288 -1.1932 1.00000
289 -1.1827 1.00000
290 -1.1418 1.00000
291 -1.1360 1.00000
292 -1.0952 1.00000
293 -1.0784 1.00000
294 -1.0769 1.00000
295 -1.0679 1.00000
296 -1.0628 1.00000
297 -1.0380 1.00000
298 -0.9158 1.00000
299 -0.9092 1.00000
300 -0.8772 1.00000
301 -0.8619 1.00000
302 -0.8537 1.00000
303 -0.8478 1.00000
304 -0.8051 1.00000
305 -0.7999 1.00000
306 -0.7950 1.00000
307 -0.7450 1.00000
308 -0.7350 1.00000
309 -0.7205 1.00000
310 -0.6855 1.00000
311 -0.6745 1.00000
312 -0.6699 1.00000
313 -0.6522 1.00000
314 -0.6203 1.00000
315 -0.6081 1.00000
316 -0.6044 1.00000
317 -0.5649 1.00000
318 -0.5524 1.00000
319 -0.5505 1.00000
320 -0.5367 1.00000
321 -0.4937 1.00000
322 -0.4872 1.00000
323 -0.4580 1.00000
324 -0.4509 1.00000
325 -0.4305 1.00000
326 -0.4279 1.00000
327 -0.4220 1.00000
328 -0.4113 1.00001
329 -0.4069 1.00002
330 -0.3786 1.00047
331 -0.3699 1.00106
332 -0.3658 1.00152
333 -0.3602 1.00243
334 -0.3567 1.00321
335 -0.3476 1.00623
336 -0.3319 1.01603
337 -0.2570 0.71398
338 -0.2379 0.39863
339 -0.2324 0.31145
340 -0.2271 0.23233
341 -0.1800 -0.03506
342 -0.1742 -0.03201
343 -0.1684 -0.02721
344 -0.1629 -0.02214
345 -0.1607 -0.02015
346 -0.1537 -0.01430
347 -0.1283 -0.00256
348 -0.1260 -0.00213
349 -0.0047 -0.00000
350 0.0269 -0.00000
351 0.0348 -0.00000
352 0.0640 -0.00000
353 0.0663 -0.00000
354 0.0924 -0.00000
355 0.0965 -0.00000
356 0.1064 -0.00000
357 0.2984 -0.00000
358 0.4128 -0.00000
359 0.4332 -0.00000
360 0.4356 -0.00000
361 0.5343 -0.00000
362 0.5658 -0.00000
363 0.6155 -0.00000
364 0.6265 -0.00000
365 0.6782 -0.00000
366 1.2455 0.00000
367 1.3676 0.00000
368 1.3748 0.00000
369 1.4621 0.00000
370 1.5402 0.00000
371 1.6397 0.00000
372 1.6734 0.00000
373 1.7410 0.00000
374 1.7417 0.00000
375 1.8491 0.00000
376 1.8905 0.00000
377 2.0624 0.00000
378 2.0711 0.00000
379 2.2218 0.00000
380 2.2588 0.00000
381 2.3919 0.00000
382 2.7177 0.00000
383 2.7476 0.00000
384 2.7606 0.00000
385 2.8087 0.00000
386 2.9688 0.00000
387 3.0382 0.00000
388 3.2871 0.00000
389 3.2899 0.00000
390 3.3191 0.00000
391 3.3466 0.00000
392 3.7314 0.00000
393 3.7770 0.00000
394 3.9227 0.00000
395 3.9584 0.00000
396 4.0226 0.00000
397 4.0641 0.00000
398 4.0933 0.00000
399 4.2127 0.00000
400 4.2355 0.00000
401 4.6843 0.00000
402 4.9692 0.00000
403 5.0102 0.00000
404 5.0240 0.00000
405 5.1139 0.00000
406 5.2332 0.00000
407 5.2737 0.00000
408 5.3146 0.00000
409 5.4017 0.00000
410 5.4278 0.00000
411 5.4446 0.00000
412 5.5023 0.00000
413 5.6507 0.00000
414 5.7128 0.00000
415 5.7296 0.00000
416 5.8136 0.00000
417 5.8884 0.00000
418 5.9131 0.00000
419 5.9293 0.00000
420 5.9553 0.00000
421 5.9568 0.00000
422 5.9637 0.00000
423 6.0130 0.00000
424 6.0556 0.00000
425 6.0619 0.00000
426 6.1170 0.00000
427 6.2013 0.00000
428 6.2803 0.00000
429 6.4340 0.00000
430 6.4964 0.00000
431 6.5247 0.00000
432 6.5928 0.00000
433 6.6415 0.00000
434 6.6935 0.00000
435 6.7269 0.00000
436 6.7478 0.00000
437 6.7725 0.00000
438 6.8085 0.00000
439 6.8349 0.00000
440 6.8727 0.00000
441 6.9079 0.00000
442 6.9367 0.00000
443 7.0169 0.00000
444 7.0575 0.00000
445 7.1528 0.00000
446 7.1725 0.00000
447 7.2755 0.00000
448 8.1290 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.5030 1.00000
2 -21.1105 1.00000
3 -20.7638 1.00000
4 -19.5329 1.00000
5 -11.9484 1.00000
6 -9.6041 1.00000
7 -9.3359 1.00000
8 -8.9191 1.00000
9 -8.5758 1.00000
10 -8.3093 1.00000
11 -8.3074 1.00000
12 -8.2399 1.00000
13 -7.6059 1.00000
14 -7.4200 1.00000
15 -7.4172 1.00000
16 -7.2951 1.00000
17 -7.2618 1.00000
18 -7.1102 1.00000
19 -7.0896 1.00000
20 -7.0861 1.00000
21 -7.0749 1.00000
22 -7.0611 1.00000
23 -6.9034 1.00000
24 -6.9003 1.00000
25 -6.8474 1.00000
26 -6.7471 1.00000
27 -6.7451 1.00000
28 -6.7072 1.00000
29 -6.6801 1.00000
30 -6.6771 1.00000
31 -6.6446 1.00000
32 -6.5786 1.00000
33 -6.5737 1.00000
34 -6.5303 1.00000
35 -6.4727 1.00000
36 -6.4643 1.00000
37 -6.4590 1.00000
38 -6.4413 1.00000
39 -6.3550 1.00000
40 -6.3471 1.00000
41 -6.3435 1.00000
42 -6.3190 1.00000
43 -6.3160 1.00000
44 -6.2098 1.00000
45 -6.2067 1.00000
46 -6.1898 1.00000
47 -6.1484 1.00000
48 -6.1104 1.00000
49 -6.0948 1.00000
50 -6.0309 1.00000
51 -6.0298 1.00000
52 -6.0122 1.00000
53 -6.0011 1.00000
54 -5.9876 1.00000
55 -5.9796 1.00000
56 -5.9597 1.00000
57 -5.9549 1.00000
58 -5.9436 1.00000
59 -5.9395 1.00000
60 -5.9392 1.00000
61 -5.9274 1.00000
62 -5.9259 1.00000
63 -5.9238 1.00000
64 -5.8505 1.00000
65 -5.8443 1.00000
66 -5.7753 1.00000
67 -5.7719 1.00000
68 -5.7107 1.00000
69 -5.6899 1.00000
70 -5.6739 1.00000
71 -5.6035 1.00000
72 -5.5942 1.00000
73 -5.5852 1.00000
74 -5.5823 1.00000
75 -5.5193 1.00000
76 -5.5167 1.00000
77 -5.4266 1.00000
78 -5.3901 1.00000
79 -5.3509 1.00000
80 -5.2795 1.00000
81 -5.2534 1.00000
82 -5.2161 1.00000
83 -5.2061 1.00000
84 -5.1637 1.00000
85 -5.1596 1.00000
86 -5.1326 1.00000
87 -5.0644 1.00000
88 -5.0541 1.00000
89 -5.0435 1.00000
90 -5.0303 1.00000
91 -4.9996 1.00000
92 -4.9946 1.00000
93 -4.9685 1.00000
94 -4.9612 1.00000
95 -4.9347 1.00000
96 -4.8737 1.00000
97 -4.8669 1.00000
98 -4.8130 1.00000
99 -4.8044 1.00000
100 -4.7686 1.00000
101 -4.7617 1.00000
102 -4.7400 1.00000
103 -4.7336 1.00000
104 -4.7308 1.00000
105 -4.7002 1.00000
106 -4.6940 1.00000
107 -4.6158 1.00000
108 -4.6107 1.00000
109 -4.5873 1.00000
110 -4.5794 1.00000
111 -4.5478 1.00000
112 -4.5378 1.00000
113 -4.4965 1.00000
114 -4.4953 1.00000
115 -4.4592 1.00000
116 -4.3732 1.00000
117 -4.3608 1.00000
118 -4.3554 1.00000
119 -4.3211 1.00000
120 -4.3138 1.00000
121 -4.2514 1.00000
122 -4.2402 1.00000
123 -4.2146 1.00000
124 -4.1733 1.00000
125 -4.1582 1.00000
126 -4.1473 1.00000
127 -4.1284 1.00000
128 -4.1193 1.00000
129 -4.1113 1.00000
130 -4.0555 1.00000
131 -4.0458 1.00000
132 -4.0444 1.00000
133 -4.0316 1.00000
134 -4.0200 1.00000
135 -4.0044 1.00000
136 -3.9797 1.00000
137 -3.9732 1.00000
138 -3.9634 1.00000
139 -3.9453 1.00000
140 -3.9308 1.00000
141 -3.9227 1.00000
142 -3.9055 1.00000
143 -3.8718 1.00000
144 -3.8492 1.00000
145 -3.8110 1.00000
146 -3.7536 1.00000
147 -3.7486 1.00000
148 -3.7457 1.00000
149 -3.7380 1.00000
150 -3.7324 1.00000
151 -3.7265 1.00000
152 -3.7018 1.00000
153 -3.6635 1.00000
154 -3.6568 1.00000
155 -3.6419 1.00000
156 -3.6237 1.00000
157 -3.6209 1.00000
158 -3.5866 1.00000
159 -3.5790 1.00000
160 -3.5515 1.00000
161 -3.5480 1.00000
162 -3.5432 1.00000
163 -3.5329 1.00000
164 -3.5256 1.00000
165 -3.5228 1.00000
166 -3.4976 1.00000
167 -3.4906 1.00000
168 -3.4716 1.00000
169 -3.4259 1.00000
170 -3.4207 1.00000
171 -3.4111 1.00000
172 -3.3963 1.00000
173 -3.3840 1.00000
174 -3.3769 1.00000
175 -3.3727 1.00000
176 -3.3648 1.00000
177 -3.3473 1.00000
178 -3.3392 1.00000
179 -3.3316 1.00000
180 -3.3172 1.00000
181 -3.2740 1.00000
182 -3.2583 1.00000
183 -3.2510 1.00000
184 -3.2262 1.00000
185 -3.2185 1.00000
186 -3.2133 1.00000
187 -3.2062 1.00000
188 -3.1802 1.00000
189 -3.1751 1.00000
190 -3.1726 1.00000
191 -3.1588 1.00000
192 -3.1568 1.00000
193 -3.1487 1.00000
194 -3.1416 1.00000
195 -3.1335 1.00000
196 -3.1294 1.00000
197 -3.1173 1.00000
198 -3.0678 1.00000
199 -3.0503 1.00000
200 -2.9819 1.00000
201 -2.9693 1.00000
202 -2.9591 1.00000
203 -2.8948 1.00000
204 -2.8789 1.00000
205 -2.8760 1.00000
206 -2.8617 1.00000
207 -2.8570 1.00000
208 -2.8166 1.00000
209 -2.7647 1.00000
210 -2.7570 1.00000
211 -2.7540 1.00000
212 -2.7456 1.00000
213 -2.7150 1.00000
214 -2.6537 1.00000
215 -2.6025 1.00000
216 -2.5867 1.00000
217 -2.5810 1.00000
218 -2.5726 1.00000
219 -2.5635 1.00000
220 -2.5293 1.00000
221 -2.4872 1.00000
222 -2.4200 1.00000
223 -2.4159 1.00000
224 -2.4141 1.00000
225 -2.4106 1.00000
226 -2.4042 1.00000
227 -2.3970 1.00000
228 -2.3918 1.00000
229 -2.3871 1.00000
230 -2.3800 1.00000
231 -2.3652 1.00000
232 -2.3471 1.00000
233 -2.3374 1.00000
234 -2.3030 1.00000
235 -2.2991 1.00000
236 -2.2915 1.00000
237 -2.2810 1.00000
238 -2.2125 1.00000
239 -2.2062 1.00000
240 -2.1907 1.00000
241 -2.1863 1.00000
242 -2.1485 1.00000
243 -2.1303 1.00000
244 -2.1168 1.00000
245 -2.0453 1.00000
246 -2.0292 1.00000
247 -1.9969 1.00000
248 -1.9913 1.00000
249 -1.9556 1.00000
250 -1.9468 1.00000
251 -1.9413 1.00000
252 -1.9268 1.00000
253 -1.8447 1.00000
254 -1.8381 1.00000
255 -1.8185 1.00000
256 -1.8080 1.00000
257 -1.7442 1.00000
258 -1.7421 1.00000
259 -1.6528 1.00000
260 -1.6457 1.00000
261 -1.6427 1.00000
262 -1.6136 1.00000
263 -1.6101 1.00000
264 -1.5946 1.00000
265 -1.5888 1.00000
266 -1.5505 1.00000
267 -1.5364 1.00000
268 -1.4646 1.00000
269 -1.4473 1.00000
270 -1.4356 1.00000
271 -1.4288 1.00000
272 -1.4243 1.00000
273 -1.4164 1.00000
274 -1.3733 1.00000
275 -1.3711 1.00000
276 -1.3553 1.00000
277 -1.3451 1.00000
278 -1.3428 1.00000
279 -1.3345 1.00000
280 -1.3296 1.00000
281 -1.3036 1.00000
282 -1.2985 1.00000
283 -1.2908 1.00000
284 -1.2687 1.00000
285 -1.2447 1.00000
286 -1.2294 1.00000
287 -1.2128 1.00000
288 -1.1929 1.00000
289 -1.1733 1.00000
290 -1.1393 1.00000
291 -1.1359 1.00000
292 -1.0908 1.00000
293 -1.0795 1.00000
294 -1.0752 1.00000
295 -1.0694 1.00000
296 -1.0618 1.00000
297 -1.0450 1.00000
298 -0.9155 1.00000
299 -0.9084 1.00000
300 -0.8848 1.00000
301 -0.8664 1.00000
302 -0.8548 1.00000
303 -0.8493 1.00000
304 -0.8116 1.00000
305 -0.8032 1.00000
306 -0.7901 1.00000
307 -0.7471 1.00000
308 -0.7363 1.00000
309 -0.7153 1.00000
310 -0.6873 1.00000
311 -0.6726 1.00000
312 -0.6710 1.00000
313 -0.6531 1.00000
314 -0.6206 1.00000
315 -0.6077 1.00000
316 -0.6050 1.00000
317 -0.5613 1.00000
318 -0.5545 1.00000
319 -0.5479 1.00000
320 -0.5429 1.00000
321 -0.4963 1.00000
322 -0.4871 1.00000
323 -0.4549 1.00000
324 -0.4523 1.00000
325 -0.4341 1.00000
326 -0.4294 1.00000
327 -0.4241 1.00000
328 -0.4153 1.00001
329 -0.4077 1.00002
330 -0.3767 1.00056
331 -0.3712 1.00094
332 -0.3625 1.00201
333 -0.3598 1.00250
334 -0.3474 1.00636
335 -0.3401 1.01013
336 -0.3295 1.01806
337 -0.2472 0.55563
338 -0.2319 0.30261
339 -0.2295 0.26722
340 -0.2216 0.16091
341 -0.1746 -0.03224
342 -0.1697 -0.02833
343 -0.1620 -0.02126
344 -0.1591 -0.01874
345 -0.1567 -0.01669
346 -0.1551 -0.01537
347 -0.1280 -0.00251
348 -0.1260 -0.00214
349 0.0066 -0.00000
350 0.0239 -0.00000
351 0.0345 -0.00000
352 0.0547 -0.00000
353 0.0552 -0.00000
354 0.0872 -0.00000
355 0.0896 -0.00000
356 0.1059 -0.00000
357 0.2978 -0.00000
358 0.4172 -0.00000
359 0.4336 -0.00000
360 0.4340 -0.00000
361 0.5312 -0.00000
362 0.5607 -0.00000
363 0.6153 -0.00000
364 0.6231 -0.00000
365 0.6801 -0.00000
366 1.2462 0.00000
367 1.3724 0.00000
368 1.3774 0.00000
369 1.4594 0.00000
370 1.5204 0.00000
371 1.6387 0.00000
372 1.6792 0.00000
373 1.7405 0.00000
374 1.7422 0.00000
375 1.8417 0.00000
376 1.9146 0.00000
377 2.0653 0.00000
378 2.0682 0.00000
379 2.2446 0.00000
380 2.2481 0.00000
381 2.3757 0.00000
382 2.7169 0.00000
383 2.7466 0.00000
384 2.7737 0.00000
385 2.7891 0.00000
386 2.9696 0.00000
387 3.0334 0.00000
388 3.2847 0.00000
389 3.2926 0.00000
390 3.3117 0.00000
391 3.3465 0.00000
392 3.7376 0.00000
393 3.7777 0.00000
394 3.9094 0.00000
395 3.9727 0.00000
396 4.0127 0.00000
397 4.0661 0.00000
398 4.0739 0.00000
399 4.2105 0.00000
400 4.2394 0.00000
401 4.6729 0.00000
402 4.9705 0.00000
403 4.9966 0.00000
404 5.0258 0.00000
405 5.0964 0.00000
406 5.2344 0.00000
407 5.3078 0.00000
408 5.3416 0.00000
409 5.4063 0.00000
410 5.4301 0.00000
411 5.4615 0.00000
412 5.5519 0.00000
413 5.6079 0.00000
414 5.7103 0.00000
415 5.7246 0.00000
416 5.8211 0.00000
417 5.8717 0.00000
418 5.9018 0.00000
419 5.9405 0.00000
420 5.9516 0.00000
421 5.9562 0.00000
422 5.9669 0.00000
423 5.9847 0.00000
424 6.0050 0.00000
425 6.0423 0.00000
426 6.1397 0.00000
427 6.2143 0.00000
428 6.2547 0.00000
429 6.4522 0.00000
430 6.4959 0.00000
431 6.5361 0.00000
432 6.6259 0.00000
433 6.6608 0.00000
434 6.6956 0.00000
435 6.7255 0.00000
436 6.7459 0.00000
437 6.7715 0.00000
438 6.7866 0.00000
439 6.8201 0.00000
440 6.8774 0.00000
441 6.9149 0.00000
442 6.9847 0.00000
443 7.0608 0.00000
444 7.1176 0.00000
445 7.2346 0.00000
446 7.2752 0.00000
447 7.6806 0.00000
448 8.4760 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5030 1.00000
2 -21.1105 1.00000
3 -20.7639 1.00000
4 -19.5329 1.00000
5 -11.9484 1.00000
6 -9.3490 1.00000
7 -9.1392 1.00000
8 -9.1311 1.00000
9 -9.1234 1.00000
10 -8.5757 1.00000
11 -7.8049 1.00000
12 -7.7955 1.00000
13 -7.7885 1.00000
14 -7.4381 1.00000
15 -7.4366 1.00000
16 -7.4339 1.00000
17 -7.2349 1.00000
18 -6.9742 1.00000
19 -6.9672 1.00000
20 -6.9625 1.00000
21 -6.9576 1.00000
22 -6.9557 1.00000
23 -6.9543 1.00000
24 -6.7319 1.00000
25 -6.6913 1.00000
26 -6.6740 1.00000
27 -6.6650 1.00000
28 -6.6622 1.00000
29 -6.6605 1.00000
30 -6.6043 1.00000
31 -6.6020 1.00000
32 -6.5993 1.00000
33 -6.5989 1.00000
34 -6.5943 1.00000
35 -6.5929 1.00000
36 -6.5737 1.00000
37 -6.4771 1.00000
38 -6.4602 1.00000
39 -6.4527 1.00000
40 -6.4494 1.00000
41 -6.4471 1.00000
42 -6.4449 1.00000
43 -6.4364 1.00000
44 -6.4018 1.00000
45 -6.3977 1.00000
46 -6.3932 1.00000
47 -6.1570 1.00000
48 -6.1562 1.00000
49 -6.1527 1.00000
50 -6.1516 1.00000
51 -6.1494 1.00000
52 -6.1483 1.00000
53 -6.0336 1.00000
54 -6.0271 1.00000
55 -6.0240 1.00000
56 -5.9774 1.00000
57 -5.9604 1.00000
58 -5.9567 1.00000
59 -5.9532 1.00000
60 -5.9503 1.00000
61 -5.9482 1.00000
62 -5.6948 1.00000
63 -5.6753 1.00000
64 -5.6713 1.00000
65 -5.6562 1.00000
66 -5.6544 1.00000
67 -5.6503 1.00000
68 -5.6480 1.00000
69 -5.6467 1.00000
70 -5.6393 1.00000
71 -5.6209 1.00000
72 -5.6119 1.00000
73 -5.6080 1.00000
74 -5.5345 1.00000
75 -5.5190 1.00000
76 -5.5125 1.00000
77 -5.5077 1.00000
78 -5.5058 1.00000
79 -5.5025 1.00000
80 -5.4122 1.00000
81 -5.3858 1.00000
82 -5.3830 1.00000
83 -5.3015 1.00000
84 -5.1698 1.00000
85 -5.1670 1.00000
86 -5.1556 1.00000
87 -5.0459 1.00000
88 -5.0385 1.00000
89 -5.0362 1.00000
90 -5.0317 1.00000
91 -5.0301 1.00000
92 -5.0208 1.00000
93 -5.0103 1.00000
94 -5.0080 1.00000
95 -5.0030 1.00000
96 -4.9969 1.00000
97 -4.9726 1.00000
98 -4.8893 1.00000
99 -4.8873 1.00000
100 -4.8849 1.00000
101 -4.7813 1.00000
102 -4.7027 1.00000
103 -4.6987 1.00000
104 -4.6878 1.00000
105 -4.6843 1.00000
106 -4.6815 1.00000
107 -4.6754 1.00000
108 -4.6632 1.00000
109 -4.5445 1.00000
110 -4.5407 1.00000
111 -4.5381 1.00000
112 -4.4262 1.00000
113 -4.4233 1.00000
114 -4.4157 1.00000
115 -4.3500 1.00000
116 -4.3221 1.00000
117 -4.3189 1.00000
118 -4.3123 1.00000
119 -4.3071 1.00000
120 -4.3042 1.00000
121 -4.2997 1.00000
122 -4.2971 1.00000
123 -4.2923 1.00000
124 -4.2888 1.00000
125 -4.2869 1.00000
126 -4.2745 1.00000
127 -4.1932 1.00000
128 -4.0516 1.00000
129 -4.0162 1.00000
130 -4.0131 1.00000
131 -4.0043 1.00000
132 -3.9856 1.00000
133 -3.9789 1.00000
134 -3.9768 1.00000
135 -3.9703 1.00000
136 -3.9520 1.00000
137 -3.9256 1.00000
138 -3.9169 1.00000
139 -3.8639 1.00000
140 -3.8497 1.00000
141 -3.8442 1.00000
142 -3.8421 1.00000
143 -3.8289 1.00000
144 -3.8247 1.00000
145 -3.8173 1.00000
146 -3.7556 1.00000
147 -3.7409 1.00000
148 -3.7343 1.00000
149 -3.7283 1.00000
150 -3.7273 1.00000
151 -3.7231 1.00000
152 -3.7195 1.00000
153 -3.7035 1.00000
154 -3.6971 1.00000
155 -3.6739 1.00000
156 -3.6646 1.00000
157 -3.6557 1.00000
158 -3.6455 1.00000
159 -3.6429 1.00000
160 -3.6202 1.00000
161 -3.5981 1.00000
162 -3.5872 1.00000
163 -3.5745 1.00000
164 -3.5382 1.00000
165 -3.5265 1.00000
166 -3.5168 1.00000
167 -3.4598 1.00000
168 -3.4519 1.00000
169 -3.4497 1.00000
170 -3.4465 1.00000
171 -3.4405 1.00000
172 -3.4363 1.00000
173 -3.4289 1.00000
174 -3.4266 1.00000
175 -3.4245 1.00000
176 -3.4054 1.00000
177 -3.3947 1.00000
178 -3.3847 1.00000
179 -3.3612 1.00000
180 -3.3536 1.00000
181 -3.3460 1.00000
182 -3.3300 1.00000
183 -3.3045 1.00000
184 -3.2971 1.00000
185 -3.2894 1.00000
186 -3.2713 1.00000
187 -3.2617 1.00000
188 -3.2390 1.00000
189 -3.1991 1.00000
190 -3.1761 1.00000
191 -3.1553 1.00000
192 -3.1314 1.00000
193 -3.1244 1.00000
194 -3.1175 1.00000
195 -3.1151 1.00000
196 -3.0992 1.00000
197 -3.0194 1.00000
198 -3.0073 1.00000
199 -3.0028 1.00000
200 -2.9923 1.00000
201 -2.9820 1.00000
202 -2.9552 1.00000
203 -2.9335 1.00000
204 -2.9301 1.00000
205 -2.8710 1.00000
206 -2.8446 1.00000
207 -2.8239 1.00000
208 -2.8197 1.00000
209 -2.7260 1.00000
210 -2.7118 1.00000
211 -2.6996 1.00000
212 -2.6685 1.00000
213 -2.5253 1.00000
214 -2.4532 1.00000
215 -2.4474 1.00000
216 -2.4280 1.00000
217 -2.3724 1.00000
218 -2.3637 1.00000
219 -2.3600 1.00000
220 -2.3563 1.00000
221 -2.3550 1.00000
222 -2.3502 1.00000
223 -2.3302 1.00000
224 -2.3231 1.00000
225 -2.3164 1.00000
226 -2.2724 1.00000
227 -2.2692 1.00000
228 -2.2564 1.00000
229 -2.2514 1.00000
230 -2.2205 1.00000
231 -2.2140 1.00000
232 -2.2071 1.00000
233 -2.2024 1.00000
234 -2.1995 1.00000
235 -2.1961 1.00000
236 -2.1821 1.00000
237 -2.1729 1.00000
238 -2.1624 1.00000
239 -2.0917 1.00000
240 -2.0864 1.00000
241 -2.0809 1.00000
242 -2.0772 1.00000
243 -2.0696 1.00000
244 -2.0666 1.00000
245 -2.0499 1.00000
246 -2.0322 1.00000
247 -1.9711 1.00000
248 -1.9459 1.00000
249 -1.9423 1.00000
250 -1.9365 1.00000
251 -1.9304 1.00000
252 -1.9231 1.00000
253 -1.9135 1.00000
254 -1.9093 1.00000
255 -1.9000 1.00000
256 -1.8845 1.00000
257 -1.8820 1.00000
258 -1.8470 1.00000
259 -1.8432 1.00000
260 -1.8399 1.00000
261 -1.8071 1.00000
262 -1.6176 1.00000
263 -1.6015 1.00000
264 -1.5444 1.00000
265 -1.5025 1.00000
266 -1.4908 1.00000
267 -1.4829 1.00000
268 -1.4415 1.00000
269 -1.4391 1.00000
270 -1.4337 1.00000
271 -1.4296 1.00000
272 -1.4274 1.00000
273 -1.4105 1.00000
274 -1.3315 1.00000
275 -1.3270 1.00000
276 -1.3143 1.00000
277 -1.2316 1.00000
278 -1.2257 1.00000
279 -1.2234 1.00000
280 -1.2197 1.00000
281 -1.2173 1.00000
282 -1.2153 1.00000
283 -1.2040 1.00000
284 -1.1891 1.00000
285 -1.1638 1.00000
286 -1.0959 1.00000
287 -1.0891 1.00000
288 -1.0733 1.00000
289 -1.0669 1.00000
290 -1.0640 1.00000
291 -1.0589 1.00000
292 -1.0573 1.00000
293 -1.0503 1.00000
294 -1.0475 1.00000
295 -1.0431 1.00000
296 -1.0365 1.00000
297 -1.0246 1.00000
298 -1.0211 1.00000
299 -1.0159 1.00000
300 -1.0093 1.00000
301 -0.9531 1.00000
302 -0.9467 1.00000
303 -0.9087 1.00000
304 -0.8539 1.00000
305 -0.7714 1.00000
306 -0.7645 1.00000
307 -0.7618 1.00000
308 -0.7556 1.00000
309 -0.7493 1.00000
310 -0.7407 1.00000
311 -0.6542 1.00000
312 -0.6502 1.00000
313 -0.6464 1.00000
314 -0.5783 1.00000
315 -0.5743 1.00000
316 -0.5715 1.00000
317 -0.5710 1.00000
318 -0.5657 1.00000
319 -0.5544 1.00000
320 -0.5420 1.00000
321 -0.5358 1.00000
322 -0.5296 1.00000
323 -0.4833 1.00000
324 -0.4723 1.00000
325 -0.4720 1.00000
326 -0.4681 1.00000
327 -0.4659 1.00000
328 -0.4649 1.00000
329 -0.4280 1.00000
330 -0.4228 1.00000
331 -0.4204 1.00000
332 -0.4161 1.00001
333 -0.4119 1.00001
334 -0.4118 1.00001
335 -0.4049 1.00003
336 -0.4021 1.00004
337 -0.3981 1.00006
338 -0.3954 1.00008
339 -0.3896 1.00015
340 -0.3764 1.00058
341 -0.3699 1.00106
342 -0.3515 1.00473
343 -0.3099 1.03422
344 -0.1334 -0.00382
345 -0.1302 -0.00298
346 -0.1247 -0.00190
347 -0.1212 -0.00142
348 -0.1155 -0.00085
349 -0.1104 -0.00052
350 -0.0796 -0.00002
351 -0.0741 -0.00001
352 -0.0716 -0.00001
353 0.2094 -0.00000
354 0.2110 -0.00000
355 0.2177 -0.00000
356 0.2211 -0.00000
357 0.2238 -0.00000
358 0.2267 -0.00000
359 0.4382 -0.00000
360 0.4412 -0.00000
361 0.4482 -0.00000
362 0.4512 -0.00000
363 0.4536 -0.00000
364 0.4562 -0.00000
365 0.5580 -0.00000
366 0.5779 -0.00000
367 0.6009 -0.00000
368 0.9751 -0.00000
369 1.0005 -0.00000
370 1.0742 -0.00000
371 1.4457 0.00000
372 1.4822 0.00000
373 1.4952 0.00000
374 1.4994 0.00000
375 1.5194 0.00000
376 1.5715 0.00000
377 2.3072 0.00000
378 2.5386 0.00000
379 2.5606 0.00000
380 2.6020 0.00000
381 2.6745 0.00000
382 2.6967 0.00000
383 2.7761 0.00000
384 3.0591 0.00000
385 3.0626 0.00000
386 3.0691 0.00000
387 3.5268 0.00000
388 3.5371 0.00000
389 3.5446 0.00000
390 3.6994 0.00000
391 3.7605 0.00000
392 3.7792 0.00000
393 3.7909 0.00000
394 3.8168 0.00000
395 3.8382 0.00000
396 3.9971 0.00000
397 4.0053 0.00000
398 4.0342 0.00000
399 4.4004 0.00000
400 4.4086 0.00000
401 4.4299 0.00000
402 4.6396 0.00000
403 4.6599 0.00000
404 4.7078 0.00000
405 4.7172 0.00000
406 5.0704 0.00000
407 5.1731 0.00000
408 5.2300 0.00000
409 5.3422 0.00000
410 5.4061 0.00000
411 5.4652 0.00000
412 5.5315 0.00000
413 5.6653 0.00000
414 5.7394 0.00000
415 5.7694 0.00000
416 5.7893 0.00000
417 5.8306 0.00000
418 5.8582 0.00000
419 5.9241 0.00000
420 5.9973 0.00000
421 6.0255 0.00000
422 6.1071 0.00000
423 6.1848 0.00000
424 6.2759 0.00000
425 6.3501 0.00000
426 6.3579 0.00000
427 6.3797 0.00000
428 6.4295 0.00000
429 6.4447 0.00000
430 6.4576 0.00000
431 6.4766 0.00000
432 6.5313 0.00000
433 6.5625 0.00000
434 6.6058 0.00000
435 6.6183 0.00000
436 6.6534 0.00000
437 6.7582 0.00000
438 6.8499 0.00000
439 6.9423 0.00000
440 6.9629 0.00000
441 7.0244 0.00000
442 7.4396 0.00000
443 7.5401 0.00000
444 7.5855 0.00000
445 7.8028 0.00000
446 7.8033 0.00000
447 7.8391 0.00000
448 9.2774 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
-6.702 0.000 0.000 -0.012 -0.000 -6.799 0.000 0.000
0.000 -6.584 -0.001 -0.000 -0.011 0.000 -6.683 -0.001
0.000 -0.001 -6.576 0.000 0.000 0.000 -0.001 -6.676
-0.012 -0.000 0.000 -6.585 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.702 -0.000 -0.010 0.000
-6.799 0.000 0.000 -0.012 -0.000 -6.879 0.000 0.000
0.000 -6.683 -0.001 -0.000 -0.010 0.000 -6.767 -0.001
0.000 -0.001 -6.676 0.000 0.000 0.000 -0.001 -6.761
-0.012 -0.000 0.000 -6.685 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.799 -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
-6.702 0.000 0.000 -0.012 -0.000 -6.799 0.000 0.000
0.000 -6.584 -0.001 -0.000 -0.011 0.000 -6.683 -0.001
0.000 -0.001 -6.576 0.000 0.000 0.000 -0.001 -6.676
-0.012 -0.000 0.000 -6.585 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.702 -0.000 -0.010 0.000
-6.799 0.000 0.000 -0.012 -0.000 -6.879 0.000 0.000
0.000 -6.683 -0.001 -0.000 -0.010 0.000 -6.767 -0.001
0.000 -0.001 -6.676 0.000 0.000 0.000 -0.001 -6.761
-0.012 -0.000 0.000 -6.685 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.799 -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 -0.014 0.001 -0.221 0.001 -2.231 0.006 0.000 0.053 -0.009 0.002 -0.264 -0.001 -0.001 0.015
0.005 -0.014 4.325 0.009 -0.011 -0.003 0.007 -2.748 -0.005 0.008 0.859 -0.142 -0.000 -0.324 -0.000 0.000
-0.229 0.001 0.009 4.013 0.001 0.057 0.000 -0.005 -2.212 -0.000 0.004 -0.001 -0.000 -0.000 -0.264 -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 0.000 0.003
-2.112 0.001 -0.003 0.057 0.001 2.710 -0.001 0.002 0.072 -0.000 -0.001 0.000 -0.000 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 0.002 0.000 -0.017
-0.003 0.006 -2.748 -0.005 0.008 0.002 -0.001 2.944 0.003 -0.006 -0.747 0.099 0.000 0.378 0.000 0.000
0.049 0.000 -0.005 -2.212 -0.000 0.072 -0.002 0.003 2.240 -0.001 -0.003 0.000 -0.000 -0.000 0.251 0.000
0.001 0.053 0.008 -0.000 -2.115 -0.000 0.074 -0.006 -0.001 2.715 0.004 0.000 0.049 -0.000 -0.001 -0.003
0.001 -0.009 0.859 0.004 -0.004 -0.001 0.007 -0.747 -0.003 0.004 2.316 -0.469 0.001 0.188 -0.001 -0.000
0.000 0.002 -0.142 -0.001 0.000 0.000 -0.001 0.099 0.000 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.264 -0.000 -0.000 -0.050 -0.000 0.250 0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.324 -0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000
-0.051 -0.001 -0.000 -0.264 0.000 0.050 0.000 0.000 0.251 -0.001 -0.001 0.000 -0.000 -0.000 0.280 0.000
0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001
-0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 0.000
0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71931
E6 (eV) : -19.9436
E8 (eV) : -17.7757
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65232 1353.65232 1353.65232
Ewald 389275.83573388688.78518************ -359.99439 -195.31267 -27.55702
Hartree399525.90490399079.64938************ -261.69005 -167.55687 18.07207
E(xc) -2990.78597 -2991.16409 -3009.25860 -0.40415 -0.24311 -0.24529
Local ************************806917.21294 605.34473 359.28166 3.27469
n-local 309.39687 302.77712 240.89061 2.16422 2.53363 0.34884
augment 3336.00085 3338.26081 3449.69948 0.18407 -0.90594 -0.48310
Kinetic 9861.97290 9875.80059 10143.52251 13.07442 2.90982 7.62990
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68689 -39.62263 -26.75157 0.02541 0.01457 -0.02319
-------------------------------------------------------------------------------------
Total -67.30381 -65.27808 -3.80191 -1.29573 0.72108 1.01690
in kB -34.86721 -33.81777 -1.96961 -0.67126 0.37356 0.52681
external pressure = -23.55 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.749E+00 -.200E-01 0.287E+04 0.733E+00 0.461E-01 -.287E+04 0.164E-01 -.283E-01 -.103E+01 0.106E-03 0.134E-03 -.137E-02
0.275E+00 -.762E+00 0.287E+04 -.265E+00 0.752E+00 -.287E+04 -.809E-02 0.760E-02 -.100E+01 0.315E-03 -.352E-04 -.141E-02
-.118E+00 -.856E+00 0.288E+04 0.143E+00 0.867E+00 -.287E+04 -.232E-01 -.116E-01 -.103E+01 0.196E-03 -.293E-04 -.152E-02
0.114E+01 -.197E+01 0.287E+04 -.114E+01 0.197E+01 -.287E+04 -.769E-02 -.174E-02 -.103E+01 0.130E-04 0.822E-05 -.155E-02
0.976E+00 0.160E+01 0.287E+04 -.986E+00 -.158E+01 -.287E+04 0.116E-01 -.255E-01 -.104E+01 -.153E-03 0.154E-03 -.155E-02
0.574E+00 0.131E+01 0.287E+04 -.564E+00 -.128E+01 -.287E+04 -.895E-02 -.220E-01 -.108E+01 -.213E-03 0.840E-04 -.162E-02
-.913E+00 0.233E+01 0.287E+04 0.920E+00 -.230E+01 -.287E+04 -.573E-02 -.328E-01 -.105E+01 0.270E-04 -.502E-04 -.160E-02
0.167E+01 0.831E+00 0.287E+04 -.165E+01 -.822E+00 -.287E+04 -.120E-01 -.648E-02 -.104E+01 0.113E-03 -.327E-04 -.155E-02
-.321E-01 -.210E+01 0.287E+04 0.358E-01 0.210E+01 -.287E+04 -.111E-02 -.319E-02 -.102E+01 -.278E-03 0.771E-04 -.145E-02
0.142E+00 -.145E+01 0.288E+04 -.167E+00 0.146E+01 -.287E+04 0.285E-01 -.150E-01 -.102E+01 -.224E-03 0.183E-03 -.136E-02
-.146E+01 -.817E+00 0.287E+04 0.145E+01 0.810E+00 -.287E+04 0.202E-01 0.643E-02 -.100E+01 -.514E-04 0.742E-05 -.129E-02
0.601E+00 -.202E+01 0.288E+04 -.595E+00 0.203E+01 -.288E+04 -.338E-02 -.141E-01 -.102E+01 -.777E-04 0.803E-05 -.151E-02
-.162E+01 0.153E+01 0.287E+04 0.162E+01 -.153E+01 -.287E+04 0.408E-02 -.450E-03 -.107E+01 -.929E-04 -.851E-04 -.150E-02
-.867E+00 0.160E+01 0.288E+04 0.880E+00 -.158E+01 -.288E+04 -.114E-01 -.255E-01 -.104E+01 0.962E-04 -.204E-03 -.158E-02
-.626E+00 0.121E+01 0.287E+04 0.625E+00 -.122E+01 -.287E+04 0.113E-03 0.855E-02 -.991E+00 0.193E-03 -.193E-03 -.145E-02
0.931E+00 0.849E+00 0.288E+04 -.939E+00 -.829E+00 -.288E+04 0.840E-02 -.214E-01 -.103E+01 0.293E-04 -.286E-04 -.151E-02
0.404E+00 -.202E+01 0.106E+04 -.409E+00 0.203E+01 -.106E+04 0.692E-02 -.127E-01 -.374E+00 -.123E-03 0.204E-03 -.534E-02
-.198E+01 0.446E+00 0.107E+04 0.198E+01 -.424E+00 -.107E+04 -.135E-02 -.237E-01 -.426E+00 0.800E-04 0.300E-03 -.539E-02
-.272E+01 -.257E+01 0.107E+04 0.272E+01 0.261E+01 -.107E+04 0.840E-04 -.359E-01 -.369E+00 0.366E-03 0.169E-03 -.523E-02
0.410E+01 0.674E+00 0.107E+04 -.409E+01 -.640E+00 -.107E+04 -.130E-01 -.345E-01 -.336E+00 -.157E-03 0.255E-03 -.538E-02
-.255E+00 0.153E+01 0.106E+04 0.251E+00 -.153E+01 -.106E+04 0.410E-02 0.758E-02 -.390E+00 0.158E-03 -.235E-03 -.533E-02
0.313E+01 0.420E+01 0.107E+04 -.309E+01 -.420E+01 -.107E+04 -.454E-01 -.146E-02 -.399E+00 0.167E-03 -.200E-03 -.534E-02
0.518E+00 -.164E+01 0.107E+04 -.499E+00 0.166E+01 -.107E+04 -.210E-01 -.140E-01 -.358E+00 0.290E-03 -.109E-03 -.518E-02
0.153E+01 0.238E+01 0.106E+04 -.146E+01 -.237E+01 -.106E+04 -.709E-01 -.719E-02 -.442E+00 -.237E-04 0.470E-04 -.533E-02
-.387E+01 0.470E+00 0.108E+04 0.384E+01 -.425E+00 -.108E+04 0.253E-01 -.471E-01 -.398E+00 0.128E-03 0.262E-04 -.547E-02
-.529E+00 -.585E+01 0.107E+04 0.535E+00 0.585E+01 -.107E+04 -.707E-02 -.476E-03 -.353E+00 0.895E-04 0.615E-04 -.532E-02
0.167E+01 0.717E+00 0.108E+04 -.168E+01 -.718E+00 -.108E+04 -.223E-02 -.477E-03 -.328E+00 -.503E-04 -.392E-04 -.544E-02
0.274E+01 -.531E+01 0.107E+04 -.274E+01 0.530E+01 -.107E+04 0.534E-02 0.678E-02 -.357E+00 -.332E-03 0.120E-03 -.544E-02
-.305E+01 0.379E+01 0.106E+04 0.304E+01 -.379E+01 -.106E+04 0.869E-02 -.112E-02 -.409E+00 -.987E-04 -.930E-04 -.553E-02
-.314E+00 0.632E+00 0.106E+04 0.298E+00 -.652E+00 -.106E+04 0.176E-01 0.206E-01 -.427E+00 -.277E-03 -.174E-03 -.550E-02
-.115E+01 0.552E+01 0.107E+04 0.110E+01 -.553E+01 -.107E+04 0.479E-01 0.486E-02 -.411E+00 -.438E-04 -.314E-03 -.555E-02
0.165E+00 -.281E+01 0.105E+04 -.159E+00 0.272E+01 -.105E+04 -.518E-02 0.946E-01 -.508E+00 -.170E-03 -.273E-04 -.538E-02
0.956E+01 0.175E+02 -.742E+03 -.953E+01 -.175E+02 0.742E+03 -.308E-01 0.503E-02 0.318E+00 -.689E-04 -.230E-03 -.544E-02
0.155E+02 -.536E+01 -.735E+03 -.155E+02 0.536E+01 0.735E+03 0.939E-02 -.228E-02 0.368E+00 -.171E-03 0.826E-04 -.546E-02
0.103E+02 0.963E+01 -.766E+03 -.104E+02 -.962E+01 0.766E+03 0.336E-01 -.109E-01 0.375E+00 -.535E-04 -.110E-03 -.535E-02
0.261E+01 -.346E+01 -.764E+03 -.263E+01 0.343E+01 0.764E+03 0.267E-01 0.310E-01 0.419E+00 -.205E-03 0.287E-03 -.547E-02
0.249E+01 0.142E+02 -.778E+03 -.247E+01 -.142E+02 0.778E+03 -.226E-01 0.115E-01 0.373E+00 -.194E-03 -.323E-03 -.555E-02
-.399E+01 -.542E+01 -.780E+03 0.398E+01 0.541E+01 0.780E+03 0.202E-02 0.601E-02 0.402E+00 -.485E-04 0.168E-04 -.547E-02
0.306E+01 0.619E+01 -.781E+03 -.306E+01 -.622E+01 0.781E+03 0.232E-02 0.275E-01 0.387E+00 0.741E-04 -.330E-03 -.536E-02
0.691E+01 -.609E+01 -.774E+03 -.690E+01 0.615E+01 0.774E+03 -.168E-01 -.608E-01 0.394E+00 -.357E-03 0.133E-04 -.559E-02
-.163E+02 -.711E+01 -.746E+03 0.163E+02 0.709E+01 0.746E+03 -.458E-02 0.192E-01 0.421E+00 0.237E-03 0.327E-03 -.532E-02
-.946E+01 0.144E+02 -.742E+03 0.955E+01 -.144E+02 0.742E+03 -.859E-01 0.864E-02 0.440E+00 0.749E-04 -.616E-04 -.540E-02
-.232E+01 -.881E+01 -.720E+03 0.231E+01 0.884E+01 0.720E+03 0.949E-02 -.221E-01 0.286E+00 0.140E-03 0.151E-03 -.533E-02
-.971E+01 0.568E+01 -.772E+03 0.970E+01 -.574E+01 0.771E+03 0.614E-02 0.682E-01 0.408E+00 0.482E-04 0.776E-04 -.532E-02
-.652E+01 -.161E+02 -.755E+03 0.652E+01 0.161E+02 0.755E+03 0.370E-02 -.563E-01 0.428E+00 0.339E-03 0.124E-03 -.525E-02
-.162E+01 -.179E+01 -.786E+03 0.160E+01 0.179E+01 0.786E+03 0.214E-01 -.201E-02 0.382E+00 0.155E-03 -.843E-04 -.524E-02
0.394E+01 -.197E+02 -.774E+03 -.394E+01 0.196E+02 0.774E+03 0.178E-02 0.102E+00 0.208E+00 0.679E-04 0.115E-03 -.533E-02
-.383E+01 0.620E+01 -.783E+03 0.384E+01 -.619E+01 0.783E+03 -.162E-01 -.778E-02 0.380E+00 -.338E-04 -.617E-04 -.543E-02
0.103E+02 0.581E+02 -.242E+04 -.102E+02 -.586E+02 0.242E+04 -.433E-01 0.525E+00 0.149E+01 0.408E-04 0.653E-04 -.141E-02
0.275E+02 0.601E+02 -.260E+04 -.275E+02 -.603E+02 0.260E+04 -.245E-01 0.153E+00 0.995E+00 -.131E-03 -.205E-03 -.153E-02
0.703E+02 0.557E+02 -.250E+04 -.708E+02 -.566E+02 0.250E+04 0.448E+00 0.839E+00 0.220E+01 -.457E-04 -.608E-04 -.147E-02
-.120E+02 0.669E+02 -.258E+04 0.120E+02 -.670E+02 0.258E+04 -.279E-01 0.365E-01 0.893E+00 -.890E-05 -.472E-04 -.144E-02
0.233E+02 -.832E+02 -.246E+04 -.229E+02 0.840E+02 0.246E+04 -.340E+00 -.817E+00 0.234E+01 0.106E-03 0.105E-03 -.137E-02
0.117E+02 -.246E+02 -.262E+04 -.117E+02 0.247E+02 0.262E+04 0.602E-01 -.838E-01 0.901E+00 0.983E-05 -.401E-04 -.148E-02
0.527E+02 -.267E+02 -.257E+04 -.531E+02 0.269E+02 0.257E+04 0.392E+00 -.234E+00 0.121E+01 -.183E-03 0.675E-04 -.159E-02
0.880E+01 0.842E+01 -.264E+04 -.882E+01 -.838E+01 0.264E+04 0.212E-01 -.475E-01 0.982E+00 -.248E-03 -.152E-03 -.167E-02
0.125E+02 0.170E+02 -.264E+04 -.125E+02 -.172E+02 0.264E+04 0.393E-01 0.109E+00 0.987E+00 0.689E-04 -.190E-03 -.158E-02
-.160E+01 0.124E+02 -.262E+04 0.149E+01 -.124E+02 0.261E+04 0.103E+00 0.137E-01 0.995E+00 -.809E-04 0.910E-04 -.153E-02
-.284E+02 0.185E+02 -.263E+04 0.284E+02 -.185E+02 0.263E+04 0.221E-01 0.231E-01 0.958E+00 0.722E-04 -.140E-04 -.151E-02
-.795E+02 0.228E+02 -.252E+04 0.796E+02 -.229E+02 0.252E+04 -.967E-01 0.117E+00 0.569E+00 0.852E-04 0.170E-03 -.143E-02
-.134E+02 -.237E+02 -.263E+04 0.134E+02 0.237E+02 0.263E+04 -.310E-01 -.418E-01 0.968E+00 0.182E-04 -.144E-03 -.172E-02
-.452E+02 -.820E+02 -.247E+04 0.456E+02 0.819E+02 0.247E+04 -.397E+00 -.953E-02 0.227E+00 0.173E-03 0.229E-03 -.155E-02
-.667E+01 -.537E+02 -.262E+04 0.674E+01 0.538E+02 0.262E+04 -.615E-01 -.131E+00 0.972E+00 0.220E-03 -.614E-04 -.153E-02
-.368E+02 -.285E+02 -.261E+04 0.368E+02 0.286E+02 0.261E+04 -.455E-01 -.328E-01 0.944E+00 -.101E-03 0.187E-03 -.165E-02
-.184E+02 0.180E+02 -.212E+03 0.174E+02 -.166E+02 0.204E+03 0.113E+01 -.247E+01 0.723E+01 -.198E-05 0.301E-05 0.172E-03
-.556E+02 -.309E+02 -.262E+03 0.575E+02 0.318E+02 0.260E+03 -.291E+01 -.115E+01 0.334E+01 0.424E-05 0.929E-06 0.146E-03
-.281E+02 0.321E+02 -.318E+03 0.347E+02 -.354E+02 0.321E+03 -.656E+01 0.346E+01 -.307E+01 0.317E-04 -.139E-04 0.176E-03
0.238E+02 -.905E+02 -.335E+03 -.244E+02 0.981E+02 0.338E+03 0.480E+00 -.764E+01 -.310E+01 0.116E-04 0.129E-04 0.165E-03
-.322E+02 -.151E+03 -.166E+04 0.699E+01 0.153E+03 0.165E+04 0.259E+02 -.129E+01 0.307E+01 0.345E-04 -.105E-05 0.978E-03
0.170E+03 -.498E+01 -.182E+04 -.199E+03 -.162E+02 0.179E+04 0.293E+02 0.213E+02 0.248E+02 0.649E-04 -.521E-04 0.992E-03
-.195E+03 0.274E+03 -.167E+04 0.214E+03 -.312E+03 0.169E+04 -.195E+02 0.379E+02 -.163E+02 -.488E-04 0.315E-04 0.945E-03
0.262E+03 0.433E+02 -.167E+04 -.310E+03 -.504E+02 0.168E+04 0.490E+02 0.694E+01 -.109E+02 0.111E-04 -.458E-04 0.977E-03
-.195E+03 -.138E+03 -.175E+04 0.197E+03 0.147E+03 0.176E+04 -.270E+01 -.853E+01 -.147E+02 -.278E-06 -.398E-04 0.937E-03
-----------------------------------------------------------------------------------------------
-.741E+02 -.488E+02 0.899E+01 0.142E-12 -.227E-12 0.102E-10 0.741E+02 0.488E+02 -.878E+01 0.106E-03 -.122E-03 -.215E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00199 6.36552 0.01866 0.001059 -0.001989 -0.007831
9.61872 8.76651 0.01626 0.002140 -0.001745 -0.004218
8.23233 6.36659 0.01745 0.001808 -0.000192 -0.008037
6.84463 8.76672 0.02566 0.001355 -0.001671 -0.004055
12.38735 3.96439 0.01998 0.001235 -0.000298 -0.004379
11.00377 1.56236 0.03044 0.001213 0.000449 -0.002720
9.61783 3.96422 0.02078 0.001668 -0.000374 -0.007079
2.68865 1.56523 0.01972 0.002621 0.002194 -0.008856
15.16056 8.76621 0.03134 0.002252 -0.001115 -0.002727
13.77246 6.36719 0.01627 0.003070 -0.001079 -0.003426
12.38756 8.76589 0.02357 0.001939 -0.000660 -0.003022
5.45937 6.36628 0.01520 0.002396 0.000041 -0.006854
8.23110 1.56266 0.02598 0.002124 -0.000372 -0.005876
6.84675 3.96372 0.01891 0.002190 -0.000170 -0.010372
5.45995 1.56287 0.02380 -0.000017 -0.001016 -0.009112
4.07341 3.96414 0.01400 0.000943 -0.001738 -0.010324
12.38786 7.16074 2.31618 0.002234 -0.000266 -0.007319
11.00302 4.75749 2.31563 0.002091 -0.001375 -0.011767
9.61809 7.16396 2.31219 0.000513 0.000763 -0.007777
13.77441 4.76006 2.30668 0.001039 -0.000339 -0.007631
11.00323 9.56105 2.32241 0.000757 0.001658 -0.006684
4.07604 2.36108 2.31587 -0.003080 -0.002200 -0.011211
8.23384 9.56527 2.31355 -0.001472 0.008914 -0.017978
12.39241 2.35768 2.32094 -0.002426 -0.001511 -0.007633
8.23105 4.76048 2.31066 -0.002290 -0.002697 -0.007737
6.84359 7.16071 2.31355 -0.000302 0.000049 -0.004348
5.45841 4.75943 2.30521 -0.005536 -0.001260 -0.017779
15.16064 7.15884 2.31675 0.001424 -0.000155 -0.003311
9.61877 2.35608 2.32112 -0.000957 0.002269 -0.006023
13.77368 9.56036 2.32587 0.001313 0.000124 -0.006333
6.84533 2.35882 2.31896 0.000168 -0.000951 -0.012460
16.54717 9.55441 2.33415 0.000061 -0.000576 -0.005464
5.45997 3.15155 4.56745 -0.003541 -0.002202 -0.014408
4.06883 5.55282 4.55392 -0.001314 -0.000471 -0.002571
2.68253 3.15207 4.57083 -0.005669 -0.000327 -0.012608
12.38358 5.55073 4.56598 -0.001324 0.001925 -0.006746
6.84647 0.75619 4.58428 0.000348 0.000671 -0.009750
11.00224 7.95648 4.57796 -0.001019 -0.003237 -0.009520
4.07234 0.75761 4.57918 -0.001420 -0.003004 -0.012039
13.77341 7.96124 4.57599 -0.000836 -0.000143 -0.005032
9.62013 5.55271 4.56392 -0.008451 0.000925 0.005187
8.23873 3.15140 4.56889 0.003669 0.002545 -0.004745
6.84367 5.55473 4.55633 -0.002305 0.005777 0.006577
11.00331 3.14757 4.57773 -0.013916 0.008626 0.008170
8.23082 7.96899 4.56084 0.000250 -0.015242 0.011201
1.29915 0.75403 4.58377 -0.001916 -0.001551 -0.011507
5.45883 7.94848 4.59163 0.000018 -0.005938 0.001815
9.61797 0.75220 4.58870 -0.000651 0.000291 -0.006342
6.84708 3.93524 6.83828 -0.005406 -0.002250 -0.014197
5.45611 1.54331 6.88097 0.002723 0.000774 -0.012197
4.05318 3.93524 6.83565 0.000657 -0.005465 -0.009820
8.23057 1.54789 6.88706 -0.000794 -0.002529 -0.022711
5.45241 6.34440 6.85468 -0.006303 -0.015251 0.026133
15.15292 8.75357 6.88970 -0.003257 -0.000361 -0.008719
13.75187 6.35767 6.84029 -0.003468 -0.003422 -0.005453
12.38329 8.75525 6.88318 -0.000587 -0.002066 -0.009437
2.67936 1.54380 6.88061 -0.001953 -0.001659 -0.013133
12.37736 3.94899 6.87369 -0.004679 -0.001672 -0.010904
10.99786 1.54890 6.88760 -0.007471 0.007666 -0.011024
9.61904 3.94781 6.87753 -0.008062 0.021935 0.001819
9.61554 8.75555 6.87635 -0.007323 -0.004046 -0.018082
8.24360 6.36728 6.82609 0.006201 -0.102979 0.226149
6.84581 8.75474 6.88146 0.002656 -0.008563 -0.018493
10.99996 6.35278 6.87401 0.000162 -0.001731 -0.003844
8.34333 3.62301 9.71879 0.170986 -1.038574 -0.727567
8.31446 5.40898 8.79916 -1.000332 -0.275422 1.742292
5.54291 4.89265 9.60505 -0.024525 0.156221 -0.034989
4.69469 6.19506 9.59551 -0.081570 -0.006383 0.093899
7.59830 5.13168 9.58790 0.713627 1.247224 -0.931062
4.73013 5.29606 9.21856 0.054000 0.088220 0.088509
8.50083 3.28744 10.63826 0.339983 -0.515494 0.804607
6.39961 4.39310 11.54473 0.141993 -0.204115 0.440079
7.81286 4.60221 11.27745 -0.260721 0.688583 -1.269191
-----------------------------------------------------------------------------------
total drift: -0.000202 -0.000121 -0.002399
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.2276814422 eV
energy without entropy= -454.2264081778 energy(sigma->0) = -454.22725702
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 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 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.839
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.202 7.841
46 0.365 0.273 7.197 7.836
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 7.204 7.793
51 0.367 0.212 7.210 7.790
52 0.375 0.215 7.203 7.793
53 0.362 0.215 7.205 7.782
54 0.374 0.213 7.206 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.208 7.801
61 0.376 0.215 7.202 7.793
62 0.382 0.227 7.210 7.820
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.203 7.794
65 1.149 0.740 0.399 2.288
66 1.016 0.534 0.251 1.801
67 1.149 0.641 0.346 2.136
68 1.177 0.626 0.351 2.155
69 0.152 0.624 0.000 0.777
70 0.147 0.639 0.000 0.786
71 0.151 0.634 0.000 0.785
72 0.154 0.625 0.000 0.780
73 0.525 0.672 0.093 1.291
--------------------------------------------------
tot 29.31 21.35 462.28 512.94
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): 6127.342
User time (sec): 4805.126
System time (sec): 1322.216
Elapsed time (sec): 6131.857
Maximum memory used (kb): 216256.
Average memory used (kb): N/A
Minor page faults: 178094
Major page faults: 0
Voluntary context switches: 3142