./iterations/neb0_image04_iter19_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 20:32:57
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 0.660 0.662 0.001- 3 2.77 7 2.77 10 2.77 11 2.77 2 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.912 0.001- 11 2.77 15 2.77 1 2.77 4 2.77 3 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.662 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80
26 2.80
4 0.160 0.912 0.001- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.80 24 2.80
20 2.80
6 0.910 0.162 0.001- 8 2.77 5 2.77 7 2.77 4 2.77 9 2.77 13 2.77 29 2.80 24 2.80
32 2.81
7 0.660 0.412 0.001- 5 2.77 1 2.77 6 2.77 3 2.77 14 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.160 0.162 0.001- 6 2.77 4 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.80
9 0.910 0.912 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.80
28 2.80
10 0.910 0.662 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80
28 2.80
11 0.660 0.912 0.001- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.80 21 2.80
17 2.80
12 0.160 0.662 0.001- 14 2.77 16 2.77 9 2.77 3 2.77 10 2.77 4 2.77 28 2.80 26 2.80
27 2.80
13 0.660 0.162 0.001- 9 2.77 6 2.77 14 2.77 11 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 8 2.77 22 2.80 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.76 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77
28 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.75 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 20 2.77
25 2.78 5 2.80 7 2.80 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 21 2.77 23 2.77 17 2.77 25 2.77 41 2.77 26 2.77
18 2.77 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.79 10 2.80 5 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 22 2.77 30 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.246 0.080- 35 2.76 39 2.76 31 2.77 33 2.77 24 2.77 20 2.77 27 2.77 23 2.77
21 2.77 15 2.80 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 22 2.77 32 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.246 0.080- 35 2.76 46 2.76 44 2.77 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77
32 2.78 5 2.80 8 2.80 6 2.80
25 0.493 0.496 0.080- 41 2.76 42 2.77 43 2.77 26 2.77 27 2.77 31 2.77 19 2.77 18 2.78
29 2.78 14 2.80 3 2.80 7 2.80
26 0.243 0.745 0.080- 45 2.76 32 2.77 28 2.77 25 2.77 27 2.77 43 2.77 47 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.243 0.496 0.081- 34 2.75 43 2.77 28 2.77 33 2.77 20 2.77 26 2.77 25 2.77 31 2.77
22 2.77 16 2.80 14 2.80 12 2.80
28 0.994 0.745 0.080- 40 2.76 34 2.76 27 2.77 26 2.77 20 2.77 32 2.77 47 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.744 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78
32 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.995 0.080- 37 2.76 40 2.76 48 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.79 11 2.80 13 2.80
31 0.493 0.246 0.080- 33 2.76 37 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78
47 2.78 9 2.80 4 2.80 6 2.81
33 0.327 0.328 0.158- 31 2.76 27 2.77 22 2.77 43 2.77 37 2.77 34 2.77 42 2.77 51 2.77
35 2.77 39 2.78 49 2.80 50 2.80
34 0.077 0.578 0.158- 27 2.75 20 2.76 28 2.76 47 2.76 35 2.77 33 2.77 43 2.77 36 2.77
40 2.78 55 2.79 51 2.80 53 2.80
35 0.077 0.328 0.158- 51 2.76 24 2.76 22 2.76 20 2.77 34 2.77 36 2.77 39 2.77 46 2.77
33 2.77 44 2.78 58 2.80 57 2.80
36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.76 44 2.77 41 2.77 35 2.77 38 2.77 55 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.577 0.079 0.158- 30 2.76 31 2.76 21 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 39 2.77 40 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.81
40 0.827 0.829 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.78 54 2.80 56 2.80
41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 36 2.77 43 2.77 19 2.77 38 2.78
45 2.78 64 2.79 62 2.80 60 2.83
42 0.578 0.328 0.158- 29 2.76 41 2.76 31 2.76 44 2.76 25 2.77 48 2.77 37 2.77 33 2.77
43 2.77 49 2.79 52 2.82 60 2.82
43 0.327 0.578 0.158- 47 2.76 27 2.77 25 2.77 33 2.77 26 2.77 41 2.77 34 2.77 45 2.77
42 2.77 53 2.80 62 2.80 49 2.81
44 0.827 0.328 0.158- 29 2.76 42 2.76 41 2.77 24 2.77 48 2.77 36 2.77 18 2.77 46 2.77
35 2.78 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 61 2.80 63 2.80 62 2.82
46 0.077 0.078 0.158- 32 2.75 24 2.76 23 2.76 48 2.77 44 2.77 45 2.77 35 2.77 39 2.77
47 2.78 57 2.80 59 2.80 63 2.80
47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 26 2.77 28 2.77 40 2.77 46 2.78 32 2.78
63 2.79 48 2.79 54 2.79 53 2.79
48 0.827 0.079 0.158- 32 2.76 30 2.76 29 2.77 42 2.77 37 2.77 44 2.77 46 2.77 40 2.77
47 2.79 59 2.80 54 2.80 52 2.81
49 0.413 0.409 0.237- 52 2.75 60 2.75 50 2.77 62 2.78 42 2.79 53 2.79 33 2.80 51 2.81
43 2.81
50 0.411 0.160 0.237- 56 2.76 51 2.77 61 2.77 52 2.77 49 2.77 57 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.408 0.236- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.77 53 2.79 34 2.80 55 2.81
49 2.81
52 0.661 0.161 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81
42 2.82
53 0.161 0.660 0.237- 68 2.59 54 2.79 55 2.79 47 2.79 62 2.79 63 2.79 49 2.79 51 2.79
43 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 53 2.79 47 2.79 40 2.80
48 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 53 2.79 34 2.79
51 2.81
56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.80
57 0.161 0.160 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.80
58 0.910 0.411 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.161 0.237- 54 2.77 58 2.77 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 46 2.80
44 2.80
60 0.661 0.410 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 62 2.77 64 2.78 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.80 38 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.24 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80
43 2.80 45 2.82
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.79 54 2.79 53 2.79 45 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.78 56 2.78 41 2.79 36 2.80
38 2.81
65 0.598 0.343 0.328- 71 0.92 66 2.25
66 0.452 0.566 0.308- 69 0.97 62 2.24 65 2.25
67 0.246 0.507 0.326- 70 0.97 68 1.52
68 0.123 0.654 0.325- 70 0.97 67 1.52 53 2.59
69 0.433 0.583 0.340- 66 0.97
70 0.155 0.563 0.312- 67 0.97 68 0.97
71 0.610 0.345 0.359- 65 0.92
72 0.331 0.460 0.381-
73 0.458 0.473 0.381-
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660134910 0.662380370 0.001326770
0.410188910 0.912413340 0.001264910
0.410269590 0.662364750 0.001418760
0.160185530 0.912440140 0.001396960
0.910181080 0.412290050 0.001377820
0.910202270 0.162373550 0.001321240
0.660272530 0.412359240 0.001320350
0.160086590 0.162388390 0.001248520
0.910179980 0.912426280 0.001462720
0.910109350 0.662397750 0.001379140
0.660101430 0.912384980 0.001378810
0.160215600 0.662340180 0.001365050
0.660246810 0.162336450 0.001326200
0.410264770 0.412337800 0.001454100
0.410216110 0.162331950 0.001399980
0.160201490 0.412298960 0.001394740
0.743586880 0.745519970 0.080299130
0.743600630 0.495523470 0.080319980
0.493408390 0.745767950 0.080349720
0.993837320 0.495593930 0.080337540
0.493521010 0.995533510 0.080348530
0.243617430 0.245671100 0.080355430
0.243647890 0.995659260 0.080170660
0.993867270 0.245611450 0.080378730
0.493150490 0.495806260 0.080461250
0.243461060 0.745294100 0.080487320
0.243416180 0.495651730 0.080549470
0.994006080 0.745091860 0.080473450
0.743630820 0.245557290 0.080279920
0.743605690 0.995436190 0.080346070
0.493201670 0.245711910 0.080412860
0.994004660 0.994821570 0.080544110
0.327405830 0.328464460 0.158123320
0.077121490 0.578060180 0.157811520
0.077234520 0.328304430 0.157883520
0.827083550 0.577908330 0.157676240
0.577398950 0.078598930 0.157846980
0.577180700 0.828074750 0.157810800
0.327153470 0.078191980 0.157748530
0.827001570 0.828590910 0.157745950
0.577403580 0.577635980 0.157969040
0.577578970 0.328310400 0.157887330
0.327049500 0.578344200 0.158251250
0.826900240 0.328268120 0.157977100
0.327102870 0.828437720 0.157778100
0.076843130 0.078352290 0.157705690
0.078030140 0.826843850 0.158629460
0.827035390 0.078555600 0.157831440
0.413490590 0.408861260 0.237152440
0.411438720 0.159833490 0.236787030
0.160673320 0.407903950 0.236070100
0.660918950 0.160816010 0.237546620
0.160602130 0.659994030 0.237247620
0.909589570 0.911946800 0.236849960
0.908165180 0.661645930 0.236039310
0.660330580 0.911075800 0.236835170
0.160963300 0.159997320 0.236794900
0.910157490 0.410515200 0.236857930
0.910823320 0.160736020 0.236902350
0.661114480 0.410074940 0.238104850
0.411041930 0.910368060 0.236855480
0.412070860 0.660562530 0.237362560
0.161255050 0.911420510 0.236862410
0.660708520 0.660567690 0.236923770
0.598453100 0.342642540 0.327785520
0.451887700 0.565743800 0.307648580
0.246012680 0.506689600 0.325836150
0.122699860 0.654406270 0.325182860
0.433061680 0.583223840 0.340401540
0.155397830 0.562576960 0.311909130
0.610165430 0.344604250 0.358947400
0.330548660 0.460020230 0.381018010
0.458448960 0.473034500 0.381233250
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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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)
0.66013491 0.66238037 0.00132677
0.41018891 0.91241334 0.00126491
0.41026959 0.66236475 0.00141876
0.16018553 0.91244014 0.00139696
0.91018108 0.41229005 0.00137782
0.91020227 0.16237355 0.00132124
0.66027253 0.41235924 0.00132035
0.16008659 0.16238839 0.00124852
0.91017998 0.91242628 0.00146272
0.91010935 0.66239775 0.00137914
0.66010143 0.91238498 0.00137881
0.16021560 0.66234018 0.00136505
0.66024681 0.16233645 0.00132620
0.41026477 0.41233780 0.00145410
0.41021611 0.16233195 0.00139998
0.16020149 0.41229896 0.00139474
0.74358688 0.74551997 0.08029913
0.74360063 0.49552347 0.08031998
0.49340839 0.74576795 0.08034972
0.99383732 0.49559393 0.08033754
0.49352101 0.99553351 0.08034853
0.24361743 0.24567110 0.08035543
0.24364789 0.99565926 0.08017066
0.99386727 0.24561145 0.08037873
0.49315049 0.49580626 0.08046125
0.24346106 0.74529410 0.08048732
0.24341618 0.49565173 0.08054947
0.99400608 0.74509186 0.08047345
0.74363082 0.24555729 0.08027992
0.74360569 0.99543619 0.08034607
0.49320167 0.24571191 0.08041286
0.99400466 0.99482157 0.08054411
0.32740583 0.32846446 0.15812332
0.07712149 0.57806018 0.15781152
0.07723452 0.32830443 0.15788352
0.82708355 0.57790833 0.15767624
0.57739895 0.07859893 0.15784698
0.57718070 0.82807475 0.15781080
0.32715347 0.07819198 0.15774853
0.82700157 0.82859091 0.15774595
0.57740358 0.57763598 0.15796904
0.57757897 0.32831040 0.15788733
0.32704950 0.57834420 0.15825125
0.82690024 0.32826812 0.15797710
0.32710287 0.82843772 0.15777810
0.07684313 0.07835229 0.15770569
0.07803014 0.82684385 0.15862946
0.82703539 0.07855560 0.15783144
0.41349059 0.40886126 0.23715244
0.41143872 0.15983349 0.23678703
0.16067332 0.40790395 0.23607010
0.66091895 0.16081601 0.23754662
0.16060213 0.65999403 0.23724762
0.90958957 0.91194680 0.23684996
0.90816518 0.66164593 0.23603931
0.66033058 0.91107580 0.23683517
0.16096330 0.15999732 0.23679490
0.91015749 0.41051520 0.23685793
0.91082332 0.16073602 0.23690235
0.66111448 0.41007494 0.23810485
0.41104193 0.91036806 0.23685548
0.41207086 0.66056253 0.23736256
0.16125505 0.91142051 0.23686241
0.66070852 0.66056769 0.23692377
0.59845310 0.34264254 0.32778552
0.45188770 0.56574380 0.30764858
0.24601268 0.50668960 0.32583615
0.12269986 0.65440627 0.32518286
0.43306168 0.58322384 0.34040154
0.15539783 0.56257696 0.31190913
0.61016543 0.34460425 0.35894740
0.33054866 0.46002023 0.38101801
0.45844896 0.47303450 0.38123325
position of ions in cartesian coordinates (Angst):
10.99072066 6.35986909 0.03854587
9.60563967 8.76056970 0.03674869
8.22040257 6.35971912 0.04121840
6.83402608 8.76082703 0.04058506
12.37659430 3.95861784 0.04002900
10.99142987 1.55903552 0.03838521
9.60626707 3.95928217 0.03835935
2.67505556 1.55917800 0.03627252
15.14906176 8.76069395 0.04249554
13.76225830 6.36003597 0.04006734
12.37623726 8.76029740 0.04005776
5.44794310 6.35948321 0.03965800
8.21999334 1.55867930 0.03852931
6.83433750 3.95907631 0.04224511
5.44790335 1.55863609 0.04067280
4.06169593 3.95870339 0.04052056
12.37682432 7.15813697 2.33288345
10.99113393 4.75778653 2.33348919
9.60449540 7.16051796 2.33435321
13.76587337 4.75846305 2.33399936
10.99030664 9.55865102 2.33431864
4.06282697 2.35881996 2.33451910
8.22068575 9.55985842 2.32915109
12.38044031 2.35824723 2.33519602
8.21598623 4.76050175 2.33759343
6.83072791 7.15596827 2.33835083
5.44635059 4.75901802 2.34015643
15.15082343 7.15402646 2.33794787
9.60579389 2.35772721 2.33232536
13.76243067 9.55771660 2.33424717
6.83016840 2.35921180 2.33618758
16.53517158 9.55181531 2.34000071
5.45074124 3.15376340 4.59386393
4.05948524 5.55026574 4.58480538
2.67623015 3.15222687 4.58689716
12.37339688 5.54880774 4.58087517
6.83727284 0.75467047 4.58583558
10.98953406 7.95078968 4.58478447
4.06057064 0.75076313 4.58297537
13.76213406 7.95574561 4.58290042
9.60371058 5.54619277 4.58938172
8.22353149 3.15228419 4.58700785
6.83198623 5.55299277 4.59758060
10.98749678 3.15187823 4.58961588
8.21895859 7.95427475 4.58383445
1.28629392 0.75230235 4.58173077
5.44867892 7.93897115 4.60856851
9.60472657 0.75425444 4.58538411
6.85082982 3.92569618 6.88985052
5.44760821 1.53464704 6.87923448
4.04256355 3.91650454 6.85840594
8.21901681 1.54408074 6.90130240
5.43922276 6.33695656 6.89261573
15.13985797 8.75609020 6.88106275
13.73653581 6.35281734 6.85751141
12.37152045 8.74772727 6.88063307
2.67152078 1.53622006 6.87946312
12.36649397 3.94157655 6.88129430
10.98923783 1.54331271 6.88258481
9.60293878 3.93734938 6.91752033
9.60375911 8.74093187 6.88122312
8.23038255 6.34241504 6.89595502
6.84023147 8.75103701 6.88142445
10.98703171 6.34246458 6.88320711
8.53441034 3.28989475 9.52296015
8.14620504 5.43200957 8.93793347
5.53632560 4.86499853 9.46632625
4.98802867 6.28330548 9.44734660
8.03438257 5.59984481 9.88948597
4.84149666 5.40160304 9.06171272
8.67513840 3.30873018 10.42828795
6.21485818 4.41690089 11.06949242
7.70501979 4.54185787 11.07574566
--------------------------------------------------------------------------------------------------------
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 4612 (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 : 9008
total energy-change (2. order) : 0.4231237E+04 (-0.2539622E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.913408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012003 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66434045
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405873.75301280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40938527
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00383541
eigenvalues EBANDS = 2470.32316810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.23669298 eV
energy without entropy = 4231.23285756 energy(sigma->0) = 4231.23541450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.4336463E+04 (-0.3934855E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.913408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012003 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66434045
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405873.75301280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40938527
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00195108
eigenvalues EBANDS = -1866.13409381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.22635544 eV
energy without entropy = -105.22440435 energy(sigma->0) = -105.22570507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3209112E+03 (-0.3005557E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.913408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012003 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66434045
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405873.75301280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40938527
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00561719
eigenvalues EBANDS = -2187.05289984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.13759319 eV
energy without entropy = -426.14321038 energy(sigma->0) = -426.13946559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.8404784E+01 (-0.8298275E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.913408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012003 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66434045
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405873.75301280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40938527
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01089531
eigenvalues EBANDS = -2195.46296172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54237695 eV
energy without entropy = -434.55327226 energy(sigma->0) = -434.54600872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.2765770E+00 (-0.2758882E+00)
number of electron 674.0000009 magnetization 69.7881544
augmentation part 188.7405605 magnetization 54.6232450
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.913408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99111E+01 rms(broyden)= 0.99106E+01
rms(prec ) = 0.99794E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66434045
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405873.75301280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40938527
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01098939
eigenvalues EBANDS = -2195.73963280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81895394 eV
energy without entropy = -434.82994334 energy(sigma->0) = -434.82261707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.5674673E+02 (-0.1152698E+02)
number of electron 674.0000010 magnetization 66.5167443
augmentation part 198.5669354 magnetization 48.1919282
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.150755 electrons x Angstroem
Tr[quadrupol] -14305.629295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000665 eV
added-field ion interaction -0.108985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67754E+01 rms(broyden)= 0.67752E+01
rms(prec ) = 0.69858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0498
1.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54268768
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405141.34159590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.68773534
PAW double counting = 52042.43090340 -50333.70466505
entropy T*S EENTRO = -0.00013009
eigenvalues EBANDS = -2789.42421246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.07222422 eV
energy without entropy = -378.07209414 energy(sigma->0) = -378.07218086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10058
total energy-change (2. order) :-0.1401226E+03 (-0.1764336E+02)
number of electron 674.0000009 magnetization 63.6290838
augmentation part 193.7293474 magnetization 52.5406360
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.077440 electrons x Angstroem
Tr[quadrupol] -14326.899124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.126260 eV
added-field ion interaction -35.688113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93526E+01 rms(broyden)= 0.93524E+01
rms(prec ) = 0.10798E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8532
1.3704 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.83796441
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405925.05486357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.92244385
PAW double counting = 57022.61525249 -55358.96066906
entropy T*S EENTRO = -0.00450069
eigenvalues EBANDS = -2051.28747006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -518.19478980 eV
energy without entropy = -518.19028911 energy(sigma->0) = -518.19328957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10149
total energy-change (2. order) : 0.7662984E+02 (-0.7942047E+01)
number of electron 674.0000010 magnetization 62.1953910
augmentation part 199.7602421 magnetization 49.3613354
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 2.119197 electrons x Angstroem
Tr[quadrupol] -14319.310632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.131387 eV
added-field ion interaction 49.051288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64052E+01 rms(broyden)= 0.64047E+01
rms(prec ) = 0.81168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8057
1.6603 0.5074 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.57223856
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405393.70020543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.95982981
PAW double counting = 60012.00389698 -58381.86379876
entropy T*S EENTRO = -0.00819972
eigenvalues EBANDS = -2562.26576360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.56494933 eV
energy without entropy = -441.55674961 energy(sigma->0) = -441.56221609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) :-0.1260464E+02 (-0.4282826E+01)
number of electron 674.0000010 magnetization 59.9792450
augmentation part 199.9129156 magnetization 46.9512140
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.251619 electrons x Angstroem
Tr[quadrupol] -14309.799209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.148320 eV
added-field ion interaction -38.680317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71188E+01 rms(broyden)= 0.71184E+01
rms(prec ) = 0.99387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8104
2.1004 0.7177 0.2993 0.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.82370073
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405210.35857275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.99204788
PAW double counting = 60866.75630909 -59245.24361018
entropy T*S EENTRO = 0.01768759
eigenvalues EBANDS = -2661.89420289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.16958769 eV
energy without entropy = -454.18727528 energy(sigma->0) = -454.17548355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) : 0.6017050E+02 (-0.4331779E+01)
number of electron 674.0000010 magnetization 57.9268095
augmentation part 201.3844079 magnetization 39.9100184
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 1.008285 electrons x Angstroem
Tr[quadrupol] -14320.419623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029742 eV
added-field ion interaction 20.329571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42768E+01 rms(broyden)= 0.42764E+01
rms(prec ) = 0.50061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7514
2.2766 0.7498 0.3642 0.2609 0.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.95216683
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405430.08543080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.94665794
PAW double counting = 61882.80705985 -60270.33922510
entropy T*S EENTRO = 0.00711341
eigenvalues EBANDS = -2433.02448034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.99908537 eV
energy without entropy = -394.00619878 energy(sigma->0) = -394.00145651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) : 0.1780806E+02 (-0.7614881E+00)
number of electron 674.0000010 magnetization 56.8623541
augmentation part 201.1445678 magnetization 41.3274651
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.140097 electrons x Angstroem
Tr[quadrupol] -14320.592961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000574 eV
added-field ion interaction 1.988710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24880E+01 rms(broyden)= 0.24879E+01
rms(prec ) = 0.27833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
1.9569 0.8258 0.8258 0.2962 0.2962 0.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64047354
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405485.21161050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.72286296
PAW double counting = 62462.94788627 -60853.84733301
entropy T*S EENTRO = -0.00036704
eigenvalues EBANDS = -2338.17998841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.19102336 eV
energy without entropy = -376.19065632 energy(sigma->0) = -376.19090101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) : 0.9353748E+00 (-0.5050769E+00)
number of electron 674.0000010 magnetization 55.9099332
augmentation part 201.0740045 magnetization 40.0742143
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.113153 electrons x Angstroem
Tr[quadrupol] -14318.601744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction 0.255806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18810E+01 rms(broyden)= 0.18809E+01
rms(prec ) = 0.21672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6809
1.9372 0.8438 0.8438 0.4884 0.2727 0.2727 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90776876
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405446.61039331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.47606309
PAW double counting = 61764.69776171 -60146.01513947
entropy T*S EENTRO = -0.00258437
eigenvalues EBANDS = -2384.44617777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.25564852 eV
energy without entropy = -375.25306415 energy(sigma->0) = -375.25478706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10125
total energy-change (2. order) :-0.9244540E+00 (-0.1928077E+00)
number of electron 674.0000010 magnetization 54.4286411
augmentation part 200.8993321 magnetization 38.3448014
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.033161 electrons x Angstroem
Tr[quadrupol] -14318.220329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -0.272847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13212E+01 rms(broyden)= 0.13212E+01
rms(prec ) = 0.13924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6781
2.0150 0.9192 0.9192 0.6891 0.2855 0.2855 0.1074 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37945882
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405447.25647359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.15648881
PAW double counting = 61771.11123925 -60151.72162352
entropy T*S EENTRO = -0.00178493
eigenvalues EBANDS = -2382.58446017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.18010251 eV
energy without entropy = -376.17831758 energy(sigma->0) = -376.17950754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10201
total energy-change (2. order) :-0.2432601E+01 (-0.9917230E-01)
number of electron 674.0000010 magnetization 52.4000023
augmentation part 200.8607315 magnetization 35.9537890
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.215459 electrons x Angstroem
Tr[quadrupol] -14318.392848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001358 eV
added-field ion interaction -1.129943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11137E+01 rms(broyden)= 0.11136E+01
rms(prec ) = 0.12348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
2.0330 1.0255 1.0255 0.6566 0.1075 0.3243 0.2908 0.2908 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52103646
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405461.01728396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.00771143
PAW double counting = 61925.40620856 -60306.96671326
entropy T*S EENTRO = -0.00927568
eigenvalues EBANDS = -2367.29143969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.61270331 eV
energy without entropy = -378.60342763 energy(sigma->0) = -378.60961141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10911
total energy-change (2. order) :-0.5598651E+01 (-0.1446426E+00)
number of electron 674.0000010 magnetization 49.9426015
augmentation part 200.7031894 magnetization 33.7563522
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.197889 electrons x Angstroem
Tr[quadrupol] -14318.676344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001146 eV
added-field ion interaction -1.628230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10979E+01 rms(broyden)= 0.10979E+01
rms(prec ) = 0.12506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.0170 1.2095 1.2095 0.6381 0.5597 0.5597 0.2828 0.2828 0.1075 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.02296190
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405483.62766473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.93047179
PAW double counting = 61911.01905837 -60291.26118856
entropy T*S EENTRO = 0.00313049
eigenvalues EBANDS = -2348.03517678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.21135468 eV
energy without entropy = -384.21448517 energy(sigma->0) = -384.21239818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11410
total energy-change (2. order) :-0.4847239E+01 (-0.2073769E+00)
number of electron 674.0000010 magnetization 47.0237405
augmentation part 200.3831419 magnetization 31.6774233
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.027395 electrons x Angstroem
Tr[quadrupol] -14319.138991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.307142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92294E+00 rms(broyden)= 0.92290E+00
rms(prec ) = 0.96435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7385
2.0293 1.4176 1.4176 0.9596 0.5861 0.5861 0.1075 0.2855 0.2855 0.2452
0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34517362
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405510.06549063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.22664074
PAW double counting = 61811.00233828 -60189.00464708
entropy T*S EENTRO = 0.00171203
eigenvalues EBANDS = -2327.30137386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05859407 eV
energy without entropy = -389.06030610 energy(sigma->0) = -389.05916475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10876
total energy-change (2. order) :-0.4691429E+01 (-0.1084273E+00)
number of electron 674.0000010 magnetization 44.9278970
augmentation part 200.2172897 magnetization 30.2240535
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.102598 electrons x Angstroem
Tr[quadrupol] -14319.606779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000308 eV
added-field ion interaction 1.150288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76766E+00 rms(broyden)= 0.76763E+00
rms(prec ) = 0.82654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7411
2.0567 1.4540 1.4540 0.9536 0.6204 0.6204 0.6148 0.1075 0.2833 0.2833
0.2420 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80231746
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405531.89463843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.14449894
PAW double counting = 61764.17956565 -60140.96378066
entropy T*S EENTRO = -0.00367475
eigenvalues EBANDS = -2309.75136439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.75002334 eV
energy without entropy = -393.74634860 energy(sigma->0) = -393.74879843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10570
total energy-change (2. order) :-0.2006226E+01 (-0.5418695E-01)
number of electron 674.0000010 magnetization 42.5828722
augmentation part 200.1652926 magnetization 28.5395204
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.070202 electrons x Angstroem
Tr[quadrupol] -14319.599761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction 0.368163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71630E+00 rms(broyden)= 0.71629E+00
rms(prec ) = 0.74405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7435
2.0639 2.0639 0.9616 0.9616 0.7901 0.7901 0.6458 0.1075 0.2834 0.2834
0.2729 0.2394 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02035668
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405534.97588568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.06721586
PAW double counting = 61728.26965996 -60104.56237449
entropy T*S EENTRO = -0.00255639
eigenvalues EBANDS = -2307.30971841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.75624964 eV
energy without entropy = -395.75369324 energy(sigma->0) = -395.75539751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11062
total energy-change (2. order) :-0.2169542E+01 (-0.5043959E-01)
number of electron 674.0000010 magnetization 40.5766906
augmentation part 200.1583158 magnetization 27.2022333
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.025867 electrons x Angstroem
Tr[quadrupol] -14319.655185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.058478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61453E+00 rms(broyden)= 0.61452E+00
rms(prec ) = 0.64588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
2.2457 2.2457 0.9019 0.9019 0.9009 0.9009 0.5660 0.4010 0.1075 0.2850
0.2850 0.2750 0.2030 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71079570
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405533.82203555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.64756035
PAW double counting = 61668.85861089 -60044.53826260
entropy T*S EENTRO = -0.00966297
eigenvalues EBANDS = -2309.50984997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.92579131 eV
energy without entropy = -397.91612834 energy(sigma->0) = -397.92257032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11238
total energy-change (2. order) :-0.2059150E+01 (-0.4202229E-01)
number of electron 674.0000010 magnetization 39.0961627
augmentation part 200.1548361 magnetization 26.5682645
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.015182 electrons x Angstroem
Tr[quadrupol] -14319.690079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.487284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58416E+00 rms(broyden)= 0.58415E+00
rms(prec ) = 0.61812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7267
2.2502 2.2502 0.9367 0.9367 0.9384 0.9384 0.4990 0.4189 0.4189 0.1075
0.2841 0.2841 0.2405 0.2042 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16504669
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405532.31731473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.18239087
PAW double counting = 61621.29664723 -59996.53323284
entropy T*S EENTRO = -0.01973027
eigenvalues EBANDS = -2311.49580155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.98494177 eV
energy without entropy = -399.96521149 energy(sigma->0) = -399.97836501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.1308292E+01 (-0.2070090E-01)
number of electron 674.0000010 magnetization 35.0473536
augmentation part 200.1531435 magnetization 23.2268519
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.023827 electrons x Angstroem
Tr[quadrupol] -14319.895297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.120233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54455E+00 rms(broyden)= 0.54455E+00
rms(prec ) = 0.55964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7963
2.6801 1.9649 1.2926 1.2926 1.0514 1.0514 0.5774 0.5774 0.6026 0.1075
0.2840 0.2840 0.3161 0.2462 0.2028 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53208844
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405532.30745565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.11980201
PAW double counting = 61616.45908342 -59991.77727274
entropy T*S EENTRO = -0.02430933
eigenvalues EBANDS = -2311.03222267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.29323369 eV
energy without entropy = -401.26892436 energy(sigma->0) = -401.28513058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12764
total energy-change (2. order) :-0.3230367E+01 (-0.1032255E+00)
number of electron 674.0000010 magnetization 29.7698784
augmentation part 200.1098922 magnetization 19.5825275
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.001394 electrons x Angstroem
Tr[quadrupol] -14320.423858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.065537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49706E+00 rms(broyden)= 0.49704E+00
rms(prec ) = 0.50817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8848
4.1603 1.9733 1.4917 1.4917 0.9737 0.9737 0.7002 0.6088 0.6088 0.4289
0.1075 0.2839 0.2839 0.3023 0.2432 0.2021 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58680107
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405534.85567101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.43760454
PAW double counting = 61635.99391381 -60011.99527143
entropy T*S EENTRO = -0.01154493
eigenvalues EBANDS = -2309.41648509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.52360022 eV
energy without entropy = -404.51205529 energy(sigma->0) = -404.51975191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13655
total energy-change (2. order) :-0.3618186E+01 (-0.1421824E+00)
number of electron 674.0000010 magnetization 24.9001670
augmentation part 200.0460587 magnetization 16.7557241
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.012170 electrons x Angstroem
Tr[quadrupol] -14320.661051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.572190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53516E+00 rms(broyden)= 0.53514E+00
rms(prec ) = 0.55663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9760
6.0083 2.0700 1.5562 1.5562 0.9553 0.9553 0.7588 0.6460 0.6460 0.4971
0.1075 0.3421 0.2836 0.2836 0.2466 0.2466 0.2028 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08014311
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405528.57346523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.46518286
PAW double counting = 61606.37611911 -59982.83986884
entropy T*S EENTRO = -0.02393806
eigenvalues EBANDS = -2315.36301224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.14178647 eV
energy without entropy = -408.11784841 energy(sigma->0) = -408.13380711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13149
total energy-change (2. order) :-0.2927572E+01 (-0.1008504E+00)
number of electron 674.0000010 magnetization 22.1395032
augmentation part 200.0230228 magnetization 16.2347268
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.042935 electrons x Angstroem
Tr[quadrupol] -14320.533578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -1.762376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62976E+00 rms(broyden)= 0.62975E+00
rms(prec ) = 0.67022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9729
6.6163 2.0775 1.6028 1.6028 0.9796 0.9796 0.7122 0.6614 0.6614 0.4560
0.1075 0.3785 0.2836 0.2836 0.2515 0.2515 0.2033 0.2072 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88990759
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405511.08307508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95902290
PAW double counting = 61531.84279291 -59908.42274981
entropy T*S EENTRO = -0.03091131
eigenvalues EBANDS = -2331.96139875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06935872 eV
energy without entropy = -411.03844741 energy(sigma->0) = -411.05905495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11486
total energy-change (2. order) :-0.1202685E+01 (-0.2579486E-01)
number of electron 674.0000010 magnetization 21.5165451
augmentation part 200.0212099 magnetization 16.9440030
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.058985 electrons x Angstroem
Tr[quadrupol] -14320.398630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -2.245221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61277E+00 rms(broyden)= 0.61276E+00
rms(prec ) = 0.65006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9256
6.5650 2.0797 1.5931 1.5931 0.9739 0.9739 0.7223 0.6579 0.6579 0.4676
0.3817 0.1075 0.2838 0.2838 0.2560 0.2545 0.2031 0.2072 0.1768 0.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40701528
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405498.73414138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77254300
PAW double counting = 61497.47482274 -59874.24668333
entropy T*S EENTRO = -0.02310462
eigenvalues EBANDS = -2343.65954803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.27204351 eV
energy without entropy = -412.24893890 energy(sigma->0) = -412.26434197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10345
total energy-change (2. order) :-0.2438867E+00 (-0.2347218E-02)
number of electron 674.0000010 magnetization 22.5233016
augmentation part 200.0251316 magnetization 18.2775495
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.059155 electrons x Angstroem
Tr[quadrupol] -14320.375670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -2.075211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61448E+00 rms(broyden)= 0.61448E+00
rms(prec ) = 0.65040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
6.4257 2.0560 1.5543 1.5543 0.7878 0.9569 0.9569 0.7060 0.6495 0.6495
0.4703 0.4703 0.1075 0.2848 0.2848 0.2807 0.2807 0.2405 0.2021 0.2058
0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57702458
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405495.90163130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51771613
PAW double counting = 61492.86287445 -59869.71206832
entropy T*S EENTRO = -0.01923848
eigenvalues EBANDS = -2346.57766013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.51593024 eV
energy without entropy = -412.49669176 energy(sigma->0) = -412.50951742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) : 0.2905464E+00 (-0.1601148E-02)
number of electron 674.0000010 magnetization 24.8516121
augmentation part 200.0338396 magnetization 20.0178256
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.056014 electrons x Angstroem
Tr[quadrupol] -14320.454356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000092 eV
added-field ion interaction -1.797875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58938E+00 rms(broyden)= 0.58938E+00
rms(prec ) = 0.62249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9492
6.2856 2.0081 2.0398 1.5426 1.5426 0.9639 0.9639 0.6876 0.6554 0.6554
0.5258 0.5258 0.1075 0.4110 0.2838 0.2838 0.3240 0.2528 0.2457 0.2026
0.2059 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85437086
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405500.35687041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81043240
PAW double counting = 61506.30500203 -59883.11581130
entropy T*S EENTRO = -0.02673881
eigenvalues EBANDS = -2342.43282147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.22538387 eV
energy without entropy = -412.19864506 energy(sigma->0) = -412.21647093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) : 0.3455169E+00 (-0.5122539E-02)
number of electron 674.0000010 magnetization 28.1104065
augmentation part 200.0444605 magnetization 21.8677351
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.055492 electrons x Angstroem
Tr[quadrupol] -14320.601910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -1.781135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53509E+00 rms(broyden)= 0.53508E+00
rms(prec ) = 0.56150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0119
6.3051 3.6859 2.0436 1.5582 1.5582 0.9982 0.9982 0.7091 0.6580 0.6580
0.6295 0.6295 0.4750 0.1075 0.3375 0.2840 0.2840 0.2755 0.2596 0.2418
0.2025 0.2057 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87111244
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405507.86011665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21891707
PAW double counting = 61540.27863601 -59917.20475684
entropy T*S EENTRO = -0.03213825
eigenvalues EBANDS = -2334.88857356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.87986695 eV
energy without entropy = -411.84772870 energy(sigma->0) = -411.86915420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12901
total energy-change (2. order) : 0.7046087E-01 (-0.9273821E-02)
number of electron 674.0000010 magnetization 34.1874388
augmentation part 200.0656427 magnetization 26.0604431
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.061532 electrons x Angstroem
Tr[quadrupol] -14320.694009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -1.975005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51478E+00 rms(broyden)= 0.51477E+00
rms(prec ) = 0.54082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
6.4266 6.8016 2.0687 1.5976 1.5976 1.0860 1.0860 0.7207 0.7207 0.7205
0.6374 0.6374 0.5343 0.1075 0.3832 0.2841 0.2841 0.3067 0.2593 0.2437
0.2060 0.2025 0.1694 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.67722232
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405512.06163712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52464080
PAW double counting = 61574.32687453 -59951.55012957
entropy T*S EENTRO = -0.02033350
eigenvalues EBANDS = -2330.44309637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80940608 eV
energy without entropy = -411.78907258 energy(sigma->0) = -411.80262825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14843
total energy-change (2. order) : 0.5336559E+00 (-0.2938996E-01)
number of electron 674.0000010 magnetization 34.6576028
augmentation part 200.1062990 magnetization 24.5694753
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.080953 electrons x Angstroem
Tr[quadrupol] -14320.648740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -2.356813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66456E+00 rms(broyden)= 0.66454E+00
rms(prec ) = 0.67792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0900
6.7762 6.4309 2.0692 1.5972 1.5972 1.0857 1.0857 0.7206 0.7206 0.7210
0.6374 0.6374 0.5344 0.3831 0.1075 0.2841 0.2841 0.3067 0.2593 0.2437
0.2060 0.2025 0.1856 0.1694 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29533340
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405507.79968301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62953864
PAW double counting = 61615.58516460 -59993.54772382
entropy T*S EENTRO = -0.00362815
eigenvalues EBANDS = -2334.17180464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27575014 eV
energy without entropy = -411.27212199 energy(sigma->0) = -411.27454076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10370
total energy-change (2. order) :-0.2900236E+00 (-0.4363292E-03)
number of electron 674.0000010 magnetization 23.9420397
augmentation part 200.1049440 magnetization 13.7891590
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.082814 electrons x Angstroem
Tr[quadrupol] -14320.662190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -2.411000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68837E+00 rms(broyden)= 0.68837E+00
rms(prec ) = 0.70182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
8.1050 2.7546 2.1265 1.4147 1.6155 1.6155 1.1058 1.1058 0.7697 0.6974
0.6974 0.6348 0.6348 0.5630 0.4541 0.1075 0.2840 0.2840 0.3366 0.2896
0.2538 0.2435 0.2058 0.2025 0.1695 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.24113743
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405508.42232606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37577866
PAW double counting = 61621.66505874 -59999.66884546
entropy T*S EENTRO = -0.00192593
eigenvalues EBANDS = -2333.49170392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56577371 eV
energy without entropy = -411.56384778 energy(sigma->0) = -411.56513173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16690
total energy-change (2. order) :-0.1579777E+01 (-0.4702954E-01)
number of electron 674.0000010 magnetization 17.0007954
augmentation part 200.1093901 magnetization 10.1262080
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.054412 electrons x Angstroem
Tr[quadrupol] -14320.020969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction -1.746471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47369E+00 rms(broyden)= 0.47367E+00
rms(prec ) = 0.48084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
11.3160 2.3496 2.3496 2.0730 1.6846 1.6846 1.1838 1.1838 0.7171 0.7171
0.6896 0.6896 0.6212 0.6212 0.5128 0.1075 0.3856 0.2840 0.2840 0.3122
0.2795 0.2572 0.2435 0.2058 0.2025 0.1695 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.90578003
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405475.13242054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19730594
PAW double counting = 61492.10989960 -59869.41313648
entropy T*S EENTRO = -0.02471608
eigenvalues EBANDS = -2367.52531580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.14555049 eV
energy without entropy = -413.12083441 energy(sigma->0) = -413.13731180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15978
total energy-change (2. order) :-0.3195101E+00 (-0.2372308E-01)
number of electron 674.0000010 magnetization 11.0298571
augmentation part 200.1227880 magnetization 7.4922013
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.013916 electrons x Angstroem
Tr[quadrupol] -14319.348509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.363620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55076E+00 rms(broyden)= 0.55073E+00
rms(prec ) = 0.55664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
14.2370 2.4143 2.4143 2.0581 1.7054 1.7054 1.2266 1.2266 0.7176 0.7176
0.7044 0.7044 0.5591 0.5591 0.5202 0.5202 0.1075 0.3570 0.2840 0.2840
0.2999 0.2629 0.2450 0.2450 0.2025 0.2058 0.1695 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28871164
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405441.05566395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46517324
PAW double counting = 61473.21279547 -59851.08691422
entropy T*S EENTRO = -0.01791033
eigenvalues EBANDS = -2402.00830528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.46506061 eV
energy without entropy = -413.44715027 energy(sigma->0) = -413.45909049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15293
total energy-change (2. order) :-0.1115241E+01 (-0.1470852E-01)
number of electron 674.0000010 magnetization 6.4094930
augmentation part 200.1350257 magnetization 4.6862694
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.014400 electrons x Angstroem
Tr[quadrupol] -14318.812911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.376262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43367E+00 rms(broyden)= 0.43366E+00
rms(prec ) = 0.44091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
16.0619 2.3802 2.3802 2.0651 1.6989 1.6989 1.2439 1.2439 0.7169 0.7169
0.6946 0.6946 0.5652 0.5652 0.5563 0.5563 0.1075 0.3621 0.2840 0.2840
0.3012 0.2685 0.2456 0.2456 0.2058 0.2026 0.1696 0.1800 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02859355
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405416.11864437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13868257
PAW double counting = 61454.57147191 -59832.73405317
entropy T*S EENTRO = 0.01391324
eigenvalues EBANDS = -2427.21731770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58030113 eV
energy without entropy = -414.59421437 energy(sigma->0) = -414.58493888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14018
total energy-change (2. order) :-0.5034861E+00 (-0.6712046E-02)
number of electron 674.0000010 magnetization 5.2450807
augmentation part 200.1572716 magnetization 4.1199975
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.034819 electrons x Angstroem
Tr[quadrupol] -14318.388378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 0.598153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23313E+00 rms(broyden)= 0.23312E+00
rms(prec ) = 0.23870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
16.2203 2.3848 2.3848 2.0672 1.6943 1.6943 1.2442 1.2442 0.7158 0.7158
0.6843 0.6843 0.5635 0.5635 0.5522 0.5522 0.1075 0.3570 0.2841 0.2841
0.2994 0.2646 0.2414 0.2414 0.2026 0.2058 0.1693 0.1803 0.1576 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25045492
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405397.81766682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50867605
PAW double counting = 61433.89247569 -59812.13074181
entropy T*S EENTRO = 0.01261913
eigenvalues EBANDS = -2445.53665724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08378725 eV
energy without entropy = -415.09640638 energy(sigma->0) = -415.08799363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10687
total energy-change (2. order) : 0.2234579E-01 (-0.7165468E-03)
number of electron 674.0000010 magnetization 5.1767526
augmentation part 200.1659487 magnetization 4.2528267
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.038154 electrons x Angstroem
Tr[quadrupol] -14318.231672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 0.541599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19358E+00 rms(broyden)= 0.19358E+00
rms(prec ) = 0.19741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
16.4020 2.4972 2.4972 2.0279 1.6957 1.6957 1.2324 1.2324 0.6370 0.6370
0.7002 0.7002 0.6889 0.6889 0.5856 0.5856 0.5131 0.5131 0.1075 0.3559
0.2840 0.2840 0.3014 0.2653 0.2512 0.2439 0.2025 0.2058 0.1802 0.1694
0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19389424
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405391.54378124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50021660
PAW double counting = 61429.70877795 -59807.96851152
entropy T*S EENTRO = 0.00836117
eigenvalues EBANDS = -2451.69745149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06144146 eV
energy without entropy = -415.06980263 energy(sigma->0) = -415.06422851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10651
total energy-change (2. order) :-0.7601520E-01 (-0.6671819E-03)
number of electron 674.0000010 magnetization 3.8509773
augmentation part 200.1797719 magnetization 2.9976863
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.041329 electrons x Angstroem
Tr[quadrupol] -14318.026557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 0.586682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17472E+00 rms(broyden)= 0.17471E+00
rms(prec ) = 0.17915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
18.9815 2.3249 2.3249 1.9239 1.9239 1.6977 1.3810 1.3810 1.0042 1.0042
0.6815 0.6815 0.6762 0.6762 0.6008 0.6008 0.5917 0.5917 0.1075 0.3723
0.2840 0.2840 0.3216 0.2979 0.2580 0.2435 0.2481 0.2025 0.2058 0.1802
0.1697 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23896955
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405384.43760829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39946413
PAW double counting = 61442.71075935 -59821.13889536
entropy T*S EENTRO = 0.00774128
eigenvalues EBANDS = -2458.65494016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13745666 eV
energy without entropy = -415.14519794 energy(sigma->0) = -415.14003708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13279
total energy-change (2. order) :-0.4468779E+00 (-0.3082640E-02)
number of electron 674.0000010 magnetization 2.5156281
augmentation part 200.2184930 magnetization 1.9856816
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.062740 electrons x Angstroem
Tr[quadrupol] -14317.237675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction 0.516220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13200E+00 rms(broyden)= 0.13199E+00
rms(prec ) = 0.13981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
20.4139 2.1771 2.1771 2.1181 2.1181 1.4896 1.4896 1.5472 1.0393 1.0393
0.7149 0.7149 0.6795 0.6795 0.6011 0.6011 0.6397 0.5467 0.4040 0.1075
0.3595 0.2840 0.2840 0.3053 0.2723 0.2542 0.2435 0.2424 0.2025 0.2058
0.1803 0.1696 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.16844247
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405358.04280757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81502303
PAW double counting = 61472.81650666 -59851.79935845
entropy T*S EENTRO = 0.00256496
eigenvalues EBANDS = -2484.28175849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58433456 eV
energy without entropy = -415.58689953 energy(sigma->0) = -415.58518955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12126
total energy-change (2. order) :-0.2238221E+00 (-0.1591034E-02)
number of electron 674.0000010 magnetization 1.7027822
augmentation part 200.2336230 magnetization 1.4610571
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.074531 electrons x Angstroem
Tr[quadrupol] -14316.737723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -0.053881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11136E+00 rms(broyden)= 0.11135E+00
rms(prec ) = 0.11864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
21.0637 2.1487 2.1487 2.1674 2.1674 1.5437 1.5437 1.5409 1.0920 1.0920
0.7759 0.7759 0.6800 0.6800 0.6440 0.5846 0.5846 0.5150 0.5150 0.1075
0.3722 0.2840 0.2840 0.3178 0.2915 0.2573 0.2437 0.2516 0.2058 0.2025
0.1916 0.1801 0.1697 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59829445
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405342.69478228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50233828
PAW double counting = 61473.61921136 -59852.75427837
entropy T*S EENTRO = 0.00071393
eigenvalues EBANDS = -2498.81670687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80815667 eV
energy without entropy = -415.80887060 energy(sigma->0) = -415.80839465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.1790070E+00 (-0.9767911E-03)
number of electron 674.0000010 magnetization 1.3806241
augmentation part 200.2417769 magnetization 1.3046356
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.105519 electrons x Angstroem
Tr[quadrupol] -14316.644021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000326 eV
added-field ion interaction 4.016495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84845E-01 rms(broyden)= 0.84843E-01
rms(prec ) = 0.94155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
21.3763 2.1067 2.1067 2.1594 2.1594 1.6829 1.6829 1.5973 1.1484 1.1484
0.8319 0.8319 0.6700 0.6700 0.5837 0.5837 0.6460 0.5773 0.5773 0.1075
0.3949 0.3537 0.2840 0.2840 0.2981 0.2915 0.2570 0.2434 0.2486 0.2025
0.2058 0.1803 0.1695 0.1736 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.66850714
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405331.95664537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27489290
PAW double counting = 61469.66068239 -59848.78416166
entropy T*S EENTRO = -0.00008142
eigenvalues EBANDS = -2513.58741046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98716364 eV
energy without entropy = -415.98708223 energy(sigma->0) = -415.98713650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11852
total energy-change (2. order) :-0.1969227E+00 (-0.1644569E-02)
number of electron 674.0000010 magnetization 0.8658940
augmentation part 200.2446773 magnetization 0.8665562
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.125983 electrons x Angstroem
Tr[quadrupol] -14316.269863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction 7.050790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72276E-01 rms(broyden)= 0.72274E-01
rms(prec ) = 0.84510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
22.1510 2.4325 2.4325 2.0449 2.0449 1.6907 1.4971 1.4971 1.1267 1.1267
0.9233 0.9233 0.8115 0.6705 0.6705 0.6024 0.6024 0.6034 0.6034 0.5169
0.1075 0.3773 0.3393 0.2840 0.2840 0.3022 0.2696 0.2537 0.2436 0.2485
0.2025 0.2058 0.1803 0.1695 0.1706 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.70266376
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405317.30849922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05071535
PAW double counting = 61469.90220114 -59848.93355764
entropy T*S EENTRO = -0.00059149
eigenvalues EBANDS = -2531.33407111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18408638 eV
energy without entropy = -416.18349488 energy(sigma->0) = -416.18388921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12192
total energy-change (2. order) :-0.6099501E-01 (-0.1875471E-02)
number of electron 674.0000010 magnetization 0.3566830
augmentation part 200.2378500 magnetization 0.4596812
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.130410 electrons x Angstroem
Tr[quadrupol] -14315.682240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000498 eV
added-field ion interaction 8.076722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65537E-01 rms(broyden)= 0.65534E-01
rms(prec ) = 0.67698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
22.8358 2.4711 2.4711 2.0609 2.0609 2.0023 1.3494 1.3494 1.4142 1.0374
1.0374 0.6851 0.6851 0.7501 0.7501 0.7360 0.7360 0.5986 0.5986 0.5375
0.4084 0.1075 0.3591 0.2840 0.2840 0.3110 0.2919 0.2633 0.2511 0.2435
0.2463 0.2025 0.2058 0.1803 0.1698 0.1691 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.72856223
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405299.99939039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97001662
PAW double counting = 61470.79854534 -59849.70053380
entropy T*S EENTRO = -0.00097043
eigenvalues EBANDS = -2549.77836379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24508139 eV
energy without entropy = -416.24411096 energy(sigma->0) = -416.24475791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11249
total energy-change (2. order) :-0.5613709E-01 (-0.7875928E-03)
number of electron 674.0000010 magnetization 0.2975475
augmentation part 200.2333322 magnetization 0.4763956
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.129234 electrons x Angstroem
Tr[quadrupol] -14315.276941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000489 eV
added-field ion interaction 8.003898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54717E-01 rms(broyden)= 0.54716E-01
rms(prec ) = 0.56929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
23.2135 2.5542 2.4772 2.4772 2.0702 2.0702 1.3815 1.3815 1.4670 1.0632
1.0632 0.9516 0.7774 0.7774 0.6717 0.6717 0.5932 0.5932 0.6409 0.5560
0.5560 0.1075 0.3793 0.3546 0.2840 0.2840 0.3076 0.2918 0.2577 0.2500
0.2443 0.2423 0.2025 0.2058 0.1803 0.1699 0.1691 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.65574692
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405288.60225514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90705093
PAW double counting = 61466.02916942 -59844.79536114
entropy T*S EENTRO = -0.00050651
eigenvalues EBANDS = -2561.23211578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30121848 eV
energy without entropy = -416.30071196 energy(sigma->0) = -416.30104964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.1002618E+00 (-0.4233327E-03)
number of electron 674.0000010 magnetization 0.3776825
augmentation part 200.2320592 magnetization 0.5270067
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.125409 electrons x Angstroem
Tr[quadrupol] -14315.057139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000460 eV
added-field ion interaction 7.392837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50590E-01 rms(broyden)= 0.50589E-01
rms(prec ) = 0.53597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
23.3659 3.2891 2.3666 2.3666 2.0793 2.0793 1.6939 1.4460 1.4460 1.1082
1.1082 0.8359 0.8359 0.8179 0.6650 0.6650 0.6582 0.6582 0.5909 0.5909
0.5512 0.4260 0.1075 0.3748 0.3451 0.2840 0.2840 0.3039 0.2887 0.2025
0.2058 0.2565 0.2496 0.2423 0.2423 0.1803 0.1699 0.1691 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.04471505
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405282.42464113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80323045
PAW double counting = 61460.70585032 -59839.36000136
entropy T*S EENTRO = 0.00009743
eigenvalues EBANDS = -2566.90778381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40148023 eV
energy without entropy = -416.40157766 energy(sigma->0) = -416.40151271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11969
total energy-change (2. order) :-0.4059781E-01 (-0.8881282E-03)
number of electron 674.0000010 magnetization 0.1639449
augmentation part 200.2343716 magnetization 0.2590094
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.118916 electrons x Angstroem
Tr[quadrupol] -14314.624380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction 6.655255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47127E-01 rms(broyden)= 0.47126E-01
rms(prec ) = 0.51502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
23.4540 4.3430 2.0811 2.0811 2.0959 2.0959 2.0137 1.4833 1.4833 1.1849
1.1849 0.8751 0.8751 0.7767 0.7767 0.6800 0.6800 0.6844 0.5936 0.5936
0.5408 0.5408 0.1075 0.3846 0.3682 0.2840 0.2840 0.3207 0.3041 0.2839
0.2025 0.2058 0.2557 0.2501 0.2432 0.2406 0.1803 0.1699 0.1691 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.30717921
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405270.44702946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74633840
PAW double counting = 61462.07574848 -59840.67862204
entropy T*S EENTRO = -0.00008366
eigenvalues EBANDS = -2578.18266179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44207804 eV
energy without entropy = -416.44199438 energy(sigma->0) = -416.44205015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11807
total energy-change (2. order) :-0.3732702E-01 (-0.6122459E-03)
number of electron 674.0000010 magnetization -0.1697207
augmentation part 200.2372995 magnetization -0.0588094
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.107926 electrons x Angstroem
Tr[quadrupol] -14314.193908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction 5.396184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35284E-01 rms(broyden)= 0.35283E-01
rms(prec ) = 0.39265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
23.6944 5.2600 2.3335 2.3335 2.0750 2.0750 2.1013 1.3997 1.3997 1.1086
1.1086 1.0620 1.0620 0.8110 0.8110 0.6824 0.6824 0.5925 0.5925 0.6682
0.6124 0.5424 0.4403 0.1075 0.3897 0.3585 0.2840 0.2840 0.3129 0.3000
0.2806 0.2025 0.2058 0.2565 0.2495 0.2430 0.2410 0.1803 0.1699 0.1691
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.04818078
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405258.82164410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68383180
PAW double counting = 61465.40506584 -59844.02831149
entropy T*S EENTRO = -0.00019059
eigenvalues EBANDS = -2588.50339013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47940506 eV
energy without entropy = -416.47921447 energy(sigma->0) = -416.47934153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11695
total energy-change (2. order) :-0.1026751E+00 (-0.4882855E-03)
number of electron 674.0000010 magnetization -0.3490800
augmentation part 200.2408124 magnetization -0.2180317
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.095521 electrons x Angstroem
Tr[quadrupol] -14313.947568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000267 eV
added-field ion interaction 4.490947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27604E-01 rms(broyden)= 0.27603E-01
rms(prec ) = 0.31268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
23.8654 6.3582 2.4335 2.4335 2.0754 2.0754 2.0807 1.4085 1.4085 1.1985
1.1985 1.0479 1.0479 0.8116 0.8116 0.6770 0.6770 0.6805 0.5929 0.5929
0.5960 0.5759 0.4987 0.4987 0.1075 0.3792 0.3481 0.2840 0.2840 0.3051
0.2968 0.2758 0.2025 0.2058 0.2565 0.2495 0.2432 0.2406 0.1803 0.1699
0.1691 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.14301786
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405251.81729510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55750195
PAW double counting = 61464.25678967 -59842.88764282
entropy T*S EENTRO = -0.00009882
eigenvalues EBANDS = -2594.57140572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58208016 eV
energy without entropy = -416.58198133 energy(sigma->0) = -416.58204722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11148
total energy-change (2. order) :-0.7360042E-01 (-0.2371626E-03)
number of electron 674.0000010 magnetization -0.4403161
augmentation part 200.2391202 magnetization -0.3083504
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.083587 electrons x Angstroem
Tr[quadrupol] -14313.839775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction 3.680453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26599E-01 rms(broyden)= 0.26599E-01
rms(prec ) = 0.28294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
24.0534 8.1283 2.3673 2.3673 2.0750 2.0750 2.2092 1.4210 1.4210 1.3650
1.3650 1.0644 1.0644 0.8334 0.8334 0.6776 0.6776 0.6837 0.6837 0.5956
0.5956 0.6210 0.5294 0.5294 0.1075 0.3834 0.3629 0.2840 0.2840 0.3192
0.3047 0.2897 0.2025 0.2058 0.2700 0.2564 0.2496 0.2432 0.2404 0.1803
0.1699 0.1691 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.33258587
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405249.38493835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48122341
PAW double counting = 61463.49652366 -59842.09805111
entropy T*S EENTRO = 0.00032792
eigenvalues EBANDS = -2596.22040480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65568057 eV
energy without entropy = -416.65600850 energy(sigma->0) = -416.65578988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10985
total energy-change (2. order) :-0.9743065E-01 (-0.1333597E-03)
number of electron 674.0000010 magnetization -0.4542033
augmentation part 200.2367430 magnetization -0.3193163
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.072830 electrons x Angstroem
Tr[quadrupol] -14313.760066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 2.989531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26312E-01 rms(broyden)= 0.26311E-01
rms(prec ) = 0.28952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
24.1293 9.2933 2.4316 2.4316 2.2712 2.0727 2.0727 1.4260 1.4260 1.4254
1.4254 1.0865 1.0865 0.8516 0.8516 0.6824 0.6824 0.7408 0.7408 0.5941
0.5941 0.5802 0.5643 0.5643 0.1075 0.4162 0.3889 0.3550 0.2840 0.2840
0.3121 0.3000 0.2846 0.2025 0.2058 0.2574 0.2551 0.2510 0.2402 0.2432
0.1803 0.1699 0.1691 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.64171394
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405248.06508080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38778786
PAW double counting = 61466.80132762 -59845.41356994
entropy T*S EENTRO = 0.00015246
eigenvalues EBANDS = -2596.84249519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75311122 eV
energy without entropy = -416.75326368 energy(sigma->0) = -416.75316204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10767
total energy-change (2. order) :-0.4189455E-01 (-0.5572133E-04)
number of electron 674.0000010 magnetization -0.3450050
augmentation part 200.2365629 magnetization -0.2145715
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.065646 electrons x Angstroem
Tr[quadrupol] -14313.738739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 2.498788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21813E-01 rms(broyden)= 0.21812E-01
rms(prec ) = 0.23459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
23.9372 10.3648 2.4621 1.7970 1.7970 2.2286 1.5350 1.5350 1.5448 1.2403
0.8341 0.8341 0.8465 0.7842 0.7842 0.6667 0.6667 0.5753 0.5753 0.5697
0.1289 0.3859 0.3859 0.3729 0.3261 0.3261 0.1802 0.1660 0.1691 0.1699
0.3022 0.3022 0.2022 0.2068 0.2777 0.2407 0.2407 0.2496 0.2496 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15100009
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405248.03143865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34666551
PAW double counting = 61469.30960921 -59847.95675442
entropy T*S EENTRO = 0.00004891
eigenvalues EBANDS = -2596.35118926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79500577 eV
energy without entropy = -416.79505468 energy(sigma->0) = -416.79502207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10858
total energy-change (2. order) :-0.9815969E-02 (-0.3470794E-04)
number of electron 674.0000010 magnetization -0.2373538
augmentation part 200.2371270 magnetization -0.1399724
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.059779 electrons x Angstroem
Tr[quadrupol] -14313.775591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 2.275461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15056E-01 rms(broyden)= 0.15055E-01
rms(prec ) = 0.15401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
23.7720 10.9133 2.5620 1.7344 1.7344 2.0778 2.0778 1.5770 1.5770 1.0199
1.0199 0.8547 0.8547 0.6868 0.6868 0.6774 0.6774 0.6628 0.6628 0.5436
0.4232 0.4232 0.1266 0.3797 0.3598 0.3315 0.3183 0.3049 0.3049 0.1802
0.1660 0.1690 0.1700 0.2022 0.2068 0.2779 0.2567 0.2404 0.2404 0.2496
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.92769374
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405249.37607604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33820181
PAW double counting = 61470.51850389 -59849.20110886
entropy T*S EENTRO = -0.00010333
eigenvalues EBANDS = -2594.74898577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80482174 eV
energy without entropy = -416.80471840 energy(sigma->0) = -416.80478729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) :-0.2013577E-02 (-0.1342394E-04)
number of electron 674.0000010 magnetization -0.1402389
augmentation part 200.2366202 magnetization -0.0704263
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.054337 electrons x Angstroem
Tr[quadrupol] -14313.788833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 1.906172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99272E-02 rms(broyden)= 0.99270E-02
rms(prec ) = 0.10074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
23.5524 11.2631 2.6842 1.7740 1.7740 2.1210 2.1210 1.6538 1.6538 1.0085
1.0085 0.8746 0.8746 0.7742 0.7742 0.6877 0.6877 0.7119 0.7119 0.5234
0.5234 0.3892 0.3892 0.3889 0.1392 0.3605 0.3219 0.3219 0.3111 0.3018
0.1659 0.1802 0.1690 0.1691 0.2024 0.2065 0.2737 0.2572 0.2494 0.2455
0.2405 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.55842372
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405250.33552543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34127315
PAW double counting = 61470.35544839 -59849.04044505
entropy T*S EENTRO = -0.00025799
eigenvalues EBANDS = -2593.42280495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80683531 eV
energy without entropy = -416.80657733 energy(sigma->0) = -416.80674932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) :-0.3580577E-03 (-0.8920806E-05)
number of electron 674.0000010 magnetization -0.0781237
augmentation part 200.2358699 magnetization -0.0346766
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.049272 electrons x Angstroem
Tr[quadrupol] -14313.805857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 1.581498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72762E-02 rms(broyden)= 0.72759E-02
rms(prec ) = 0.84762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
23.2870 11.6992 2.7717 1.8776 1.8776 2.2145 2.2145 1.7474 1.7474 1.3887
0.9106 0.9106 0.8073 0.8073 0.8064 0.8064 0.6755 0.6755 0.6734 0.5292
0.5292 0.4741 0.4741 0.1378 0.3840 0.3701 0.1801 0.1664 0.1681 0.1690
0.3432 0.2025 0.2063 0.3197 0.3075 0.3075 0.2955 0.2736 0.2572 0.2491
0.2457 0.2415 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23376420
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405251.39910924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34630469
PAW double counting = 61469.15605250 -59847.83363330
entropy T*S EENTRO = -0.00034809
eigenvalues EBANDS = -2592.04727697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80719337 eV
energy without entropy = -416.80684528 energy(sigma->0) = -416.80707734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8777
total energy-change (2. order) :-0.9482813E-03 (-0.5584054E-05)
number of electron 674.0000010 magnetization -0.0397541
augmentation part 200.2356343 magnetization -0.0148085
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.046383 electrons x Angstroem
Tr[quadrupol] -14313.829202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 1.488746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46877E-02 rms(broyden)= 0.46874E-02
rms(prec ) = 0.52994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
23.1106 12.0812 2.6203 2.6203 1.9179 1.9179 2.2268 1.7545 1.7545 1.3850
1.0174 1.0174 0.8142 0.8142 0.8300 0.8300 0.6797 0.6797 0.7211 0.5865
0.5623 0.5623 0.4132 0.4132 0.1308 0.3824 0.3645 0.1801 0.1666 0.1690
0.1687 0.3285 0.3285 0.3149 0.2025 0.2062 0.3004 0.2853 0.2712 0.2572
0.2490 0.2401 0.2421 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14102035
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405252.31430562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34914597
PAW double counting = 61468.23679280 -59846.91424042
entropy T*S EENTRO = -0.00036251
eigenvalues EBANDS = -2591.04324505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80814165 eV
energy without entropy = -416.80777914 energy(sigma->0) = -416.80802081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8010
total energy-change (2. order) :-0.9768321E-03 (-0.3929337E-05)
number of electron 674.0000010 magnetization -0.0102845
augmentation part 200.2360171 magnetization 0.0036693
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.043457 electrons x Angstroem
Tr[quadrupol] -14313.842535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 1.265186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28564E-02 rms(broyden)= 0.28561E-02
rms(prec ) = 0.29813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
14.3541 12.4874 2.4533 2.4278 2.4278 1.7857 1.2329 1.2329 1.3730 1.0345
1.0345 1.0309 0.9150 0.7074 0.7074 0.6411 0.6411 0.6505 0.5362 0.4506
0.4506 0.1154 0.3980 0.3917 0.3546 0.1804 0.1671 0.1690 0.1694 0.2051
0.3242 0.3062 0.2966 0.2811 0.2721 0.2605 0.2526 0.2385 0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91746805
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405253.06488801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35051260
PAW double counting = 61467.70134548 -59846.38502685
entropy T*S EENTRO = -0.00037456
eigenvalues EBANDS = -2590.06520802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80911849 eV
energy without entropy = -416.80874393 energy(sigma->0) = -416.80899363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6943
total energy-change (2. order) : 0.4336115E-03 (-0.1920350E-05)
number of electron 674.0000010 magnetization -0.0431121
augmentation part 200.2356971 magnetization -0.0350235
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.041563 electrons x Angstroem
Tr[quadrupol] -14313.849442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 1.086025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21070E-02 rms(broyden)= 0.21067E-02
rms(prec ) = 0.24451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
14.0670 12.4828 2.5012 2.5012 2.3824 1.7932 1.3106 1.3106 1.4513 1.0247
1.0247 1.0305 0.9355 0.7264 0.7264 0.6991 0.6525 0.6525 0.5353 0.4484
0.4484 0.4670 0.1128 0.3931 0.3802 0.3417 0.1805 0.1673 0.1694 0.1690
0.2051 0.3221 0.3050 0.2971 0.2793 0.2709 0.2608 0.2526 0.2380 0.2422
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73831256
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405253.62858356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35398331
PAW double counting = 61467.51969483 -59846.20151999
entropy T*S EENTRO = -0.00036178
eigenvalues EBANDS = -2589.32726308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80868487 eV
energy without entropy = -416.80832310 energy(sigma->0) = -416.80856428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6629
total energy-change (2. order) :-0.7278987E-03 (-0.1103786E-05)
number of electron 674.0000010 magnetization -0.0209327
augmentation part 200.2357543 magnetization -0.0060998
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.040619 electrons x Angstroem
Tr[quadrupol] -14313.844704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 0.940167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26550E-02 rms(broyden)= 0.26548E-02
rms(prec ) = 0.31348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
14.1435 12.5384 2.5176 2.5176 2.4904 1.2788 1.2788 1.7303 1.7303 1.2627
1.0093 1.0093 1.0342 0.7517 0.7517 0.7069 0.6549 0.6549 0.5817 0.5436
0.4504 0.4504 0.1120 0.3966 0.3899 0.3560 0.1804 0.1671 0.1689 0.1695
0.2051 0.3235 0.3097 0.3007 0.2222 0.2823 0.2717 0.2628 0.2557 0.2496
0.2449 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59245627
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405253.72526770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35312828
PAW double counting = 61467.25354470 -59845.93539427
entropy T*S EENTRO = -0.00035862
eigenvalues EBANDS = -2589.08457427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80941277 eV
energy without entropy = -416.80905416 energy(sigma->0) = -416.80929323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6716
total energy-change (2. order) :-0.2286144E-03 (-0.7482119E-06)
number of electron 674.0000010 magnetization -0.0222216
augmentation part 200.2355581 magnetization -0.0134177
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.039339 electrons x Angstroem
Tr[quadrupol] -14313.850782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 0.793166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14780E-02 rms(broyden)= 0.14777E-02
rms(prec ) = 0.16308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3115
14.1618 12.4846 2.6837 2.6837 2.3845 1.7702 1.7702 1.2790 1.2790 1.5631
1.0130 1.0130 1.0360 0.8689 0.7488 0.7488 0.6548 0.6548 0.6082 0.4624
0.4624 0.5118 0.4927 0.1034 0.3947 0.3710 0.3546 0.1803 0.1675 0.1694
0.1690 0.2036 0.2085 0.3205 0.3104 0.2998 0.2806 0.2398 0.2448 0.2705
0.2514 0.2567 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44545860
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405254.24930406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35473028
PAW double counting = 61467.09381303 -59845.77640731
entropy T*S EENTRO = -0.00035045
eigenvalues EBANDS = -2588.41463430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80964139 eV
energy without entropy = -416.80929094 energy(sigma->0) = -416.80952457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6656
total energy-change (2. order) :-0.5177522E-03 (-0.7247843E-06)
number of electron 674.0000010 magnetization -0.0156777
augmentation part 200.2355893 magnetization -0.0078418
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.038508 electrons x Angstroem
Tr[quadrupol] -14313.835641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 0.316846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13354E-02 rms(broyden)= 0.13351E-02
rms(prec ) = 0.14295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
14.1458 12.5139 2.9718 2.5280 2.3824 1.9429 1.9429 1.2543 1.2543 1.6249
1.0171 1.0171 1.0425 0.9447 0.7546 0.7546 0.6604 0.6604 0.6337 0.6337
0.5420 0.4629 0.4629 0.0888 0.3973 0.3891 0.3631 0.3465 0.1803 0.1677
0.1695 0.1689 0.1994 0.2058 0.3104 0.3188 0.2993 0.2800 0.2698 0.2623
0.2553 0.2398 0.2451 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96914046
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405254.64586492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35564869
PAW double counting = 61466.96867825 -59845.65248427
entropy T*S EENTRO = -0.00033634
eigenvalues EBANDS = -2587.54199383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81015914 eV
energy without entropy = -416.80982279 energy(sigma->0) = -416.81004702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6143
total energy-change (2. order) :-0.2689536E-03 (-0.4188790E-06)
number of electron 674.0000010 magnetization -0.0069777
augmentation part 200.2354738 magnetization -0.0011410
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.035853 electrons x Angstroem
Tr[quadrupol] -14313.916323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.792599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17792E-02 rms(broyden)= 0.17789E-02
rms(prec ) = 0.24325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
11.2468 11.2468 3.0693 2.3870 2.3870 1.3980 1.3980 1.7658 1.5837 1.3407
0.9484 0.9484 0.7986 0.7986 0.7341 0.7341 0.6610 0.6610 0.5314 0.5314
0.0468 0.4511 0.4224 0.3811 0.3739 0.3460 0.1802 0.1674 0.1692 0.1692
0.2047 0.3225 0.3159 0.2971 0.2773 0.2696 0.2514 0.2401 0.2472 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44489961
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405254.93087687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35655433
PAW double counting = 61466.97721612 -59845.66166330
entropy T*S EENTRO = -0.00034501
eigenvalues EBANDS = -2588.73326581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81042809 eV
energy without entropy = -416.81008308 energy(sigma->0) = -416.81031309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5645
total energy-change (2. order) :-0.2349276E-03 (-0.3729539E-06)
number of electron 674.0000010 magnetization -0.0061435
augmentation part 200.2354269 magnetization -0.0029114
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.034225 electrons x Angstroem
Tr[quadrupol] -14313.946504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 2.221760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16523E-02 rms(broyden)= 0.16520E-02
rms(prec ) = 0.23633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
11.2422 11.2422 3.4376 2.3960 2.3960 2.0235 1.3841 1.3841 1.6703 1.3648
0.9507 0.9507 0.8444 0.8444 0.7391 0.7391 0.6629 0.6629 0.5474 0.5474
0.0462 0.4557 0.4227 0.3912 0.3730 0.3495 0.1802 0.1674 0.1691 0.1691
0.3295 0.2020 0.3173 0.3025 0.2756 0.2756 0.2655 0.2383 0.2404 0.2496
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87406349
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405255.18133535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35722026
PAW double counting = 61466.99643699 -59845.68175902
entropy T*S EENTRO = -0.00035063
eigenvalues EBANDS = -2588.91199159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81066302 eV
energy without entropy = -416.81031239 energy(sigma->0) = -416.81054614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4437
total energy-change (2. order) :-0.2438445E-03 (-0.1517424E-06)
number of electron 674.0000010 magnetization -0.0046063
augmentation part 200.2353616 magnetization -0.0020078
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.033867 electrons x Angstroem
Tr[quadrupol] -14313.954879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 2.299608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87922E-03 rms(broyden)= 0.87868E-03
rms(prec ) = 0.11869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
11.2252 11.2252 4.0522 2.5482 2.2062 2.2062 1.3638 1.3638 1.6781 1.5017
0.8274 0.8274 0.9769 0.9068 0.9068 0.8258 0.6557 0.6557 0.6089 0.5318
0.5318 0.0470 0.4485 0.4163 0.3948 0.3723 0.3493 0.1937 0.1673 0.1694
0.1694 0.1802 0.3228 0.3169 0.2162 0.2976 0.2773 0.2694 0.2560 0.2401
0.2455 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.95191167
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405255.34530505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35763788
PAW double counting = 61467.01916330 -59845.70504207
entropy T*S EENTRO = -0.00034698
eigenvalues EBANDS = -2588.82597846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81090686 eV
energy without entropy = -416.81055989 energy(sigma->0) = -416.81079121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) :-0.2715404E-03 (-0.2146750E-06)
number of electron 674.0000010 magnetization -0.0023079
augmentation part 200.2353753 magnetization -0.0005030
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.034228 electrons x Angstroem
Tr[quadrupol] -14313.952030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 2.221972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90480E-03 rms(broyden)= 0.90419E-03
rms(prec ) = 0.12298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
11.2380 11.2380 4.1191 2.5824 2.1916 2.1916 1.3682 1.3682 1.6626 1.6626
1.1310 0.7937 0.7937 0.9184 0.9184 0.7900 0.6637 0.6637 0.6291 0.6291
0.5954 0.0304 0.4455 0.4357 0.3873 0.3747 0.3514 0.1854 0.1806 0.1673
0.1691 0.1691 0.2072 0.3227 0.3181 0.2978 0.2397 0.2453 0.2484 0.2554
0.2847 0.2699 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87427501
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405255.47050416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35790258
PAW double counting = 61467.00750339 -59845.69366117
entropy T*S EENTRO = -0.00034404
eigenvalues EBANDS = -2588.62340284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81117840 eV
energy without entropy = -416.81083437 energy(sigma->0) = -416.81106373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3940
total energy-change (2. order) :-0.1300227E-03 (-0.9351372E-07)
number of electron 674.0000010 magnetization -0.0099493
augmentation part 200.2353423 magnetization -0.0087758
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.034474 electrons x Angstroem
Tr[quadrupol] -14313.946246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 2.135117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10389E-02 rms(broyden)= 0.10384E-02
rms(prec ) = 0.15019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
11.4426 11.4426 4.1353 2.7644 2.1255 2.1255 1.9951 1.3586 1.3586 1.6941
1.4198 0.7899 0.7899 0.9489 0.9489 0.7917 0.6856 0.6856 0.6960 0.6960
0.5812 0.0334 0.4913 0.4695 0.3807 0.3807 0.1815 0.1773 0.1673 0.1690
0.1690 0.2067 0.3528 0.3311 0.3241 0.3156 0.3051 0.2397 0.2451 0.2484
0.2555 0.2695 0.2797 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78741953
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405255.50366717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35798865
PAW double counting = 61467.00370746 -59845.68962668
entropy T*S EENTRO = -0.00034270
eigenvalues EBANDS = -2588.50384036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81130843 eV
energy without entropy = -416.81096573 energy(sigma->0) = -416.81119419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3428
total energy-change (2. order) :-0.2092561E-03 (-0.5768326E-07)
number of electron 674.0000010 magnetization -0.0058991
augmentation part 200.2353739 magnetization -0.0028232
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.034748 electrons x Angstroem
Tr[quadrupol] -14313.942692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 2.152033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89427E-03 rms(broyden)= 0.89376E-03
rms(prec ) = 0.11898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
11.6393 4.9792 4.9792 2.9112 2.2850 2.0169 1.6741 1.6741 1.1462 0.7905
0.7905 1.0070 0.8348 0.8348 0.7833 0.7833 0.6801 0.6247 0.6247 0.0256
0.4858 0.4858 0.4542 0.3923 0.3570 0.1674 0.1689 0.1782 0.1820 0.2069
0.3355 0.3196 0.3014 0.2315 0.2857 0.2740 0.2719 0.2430 0.2476 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80433587
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405255.44602874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35755924
PAW double counting = 61466.97357965 -59845.65909721
entropy T*S EENTRO = -0.00034456
eigenvalues EBANDS = -2588.57857477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81151768 eV
energy without entropy = -416.81117313 energy(sigma->0) = -416.81140283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3455
total energy-change (2. order) :-0.7784636E-04 (-0.5396909E-07)
number of electron 674.0000010 magnetization -0.0086079
augmentation part 200.2353280 magnetization -0.0065912
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.034734 electrons x Angstroem
Tr[quadrupol] -14313.935497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 2.047583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44651E-03 rms(broyden)= 0.44548E-03
rms(prec ) = 0.56207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
11.8351 5.4628 5.4628 2.9851 2.4311 2.1751 1.6469 1.6469 1.2078 0.7730
0.7730 0.8938 0.8938 1.0065 0.7927 0.7071 0.7071 0.6566 0.6566 0.0240
0.4763 0.4763 0.4753 0.4187 0.3887 0.1674 0.1689 0.1781 0.1820 0.3493
0.3361 0.2075 0.3185 0.3022 0.2287 0.2857 0.2427 0.2489 0.2506 0.2744
0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69988570
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405255.47905532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35764208
PAW double counting = 61466.97801374 -59845.66333082
entropy T*S EENTRO = -0.00034477
eigenvalues EBANDS = -2588.44145898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81159553 eV
energy without entropy = -416.81125076 energy(sigma->0) = -416.81148061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3278
total energy-change (2. order) :-0.1021549E-03 (-0.4359086E-07)
number of electron 674.0000010 magnetization -0.0057670
augmentation part 200.2353611 magnetization -0.0032036
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.034978 electrons x Angstroem
Tr[quadrupol] -14313.927748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.957604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45559E-03 rms(broyden)= 0.45460E-03
rms(prec ) = 0.52407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
11.9148 5.6741 5.6741 2.9913 2.5081 2.1878 1.6160 1.6160 1.3771 0.7981
0.7981 0.8896 0.8896 1.0228 0.9540 0.7014 0.7014 0.6544 0.6333 0.6333
0.0219 0.4777 0.4777 0.4313 0.3913 0.3585 0.1674 0.1689 0.1779 0.1818
0.2063 0.2063 0.3347 0.3204 0.3054 0.2938 0.2423 0.2465 0.2493 0.2788
0.2713 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60990612
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405255.45235527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35739813
PAW double counting = 61466.95020432 -59845.63541496
entropy T*S EENTRO = -0.00034598
eigenvalues EBANDS = -2588.37814287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81169768 eV
energy without entropy = -416.81135171 energy(sigma->0) = -416.81158236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2964
total energy-change (2. order) :-0.5566336E-04 (-0.2591055E-07)
number of electron 674.0000010 magnetization -0.0042787
augmentation part 200.2353436 magnetization -0.0025865
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.035061 electrons x Angstroem
Tr[quadrupol] -14313.920895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.857614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28700E-03 rms(broyden)= 0.28543E-03
rms(prec ) = 0.31861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
11.9154 5.8905 5.8905 3.0404 2.5209 2.2188 1.6040 1.6040 1.6725 0.8401
0.8401 1.0492 1.0067 0.8573 0.8573 0.7544 0.7544 0.0207 0.6712 0.6234
0.5540 0.5540 0.4901 0.4901 0.4227 0.3890 0.3607 0.1686 0.1675 0.1779
0.1820 0.2007 0.2007 0.3347 0.3199 0.3024 0.2839 0.2747 0.2747 0.2648
0.2422 0.2472 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50991604
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405255.46606755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35741429
PAW double counting = 61466.93352300 -59845.61858719
entropy T*S EENTRO = -0.00034536
eigenvalues EBANDS = -2588.26465942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81175335 eV
energy without entropy = -416.81140799 energy(sigma->0) = -416.81163823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3257
total energy-change (2. order) :-0.4524307E-04 (-0.4388572E-07)
number of electron 674.0000010 magnetization -0.0019738
augmentation part 200.2353377 magnetization -0.0007444
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.035220 electrons x Angstroem
Tr[quadrupol] -14313.914170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.760983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24627E-03 rms(broyden)= 0.24445E-03
rms(prec ) = 0.29596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
11.9181 6.2247 6.2247 3.1355 2.6024 2.2243 1.9613 1.6521 1.6521 1.1831
0.8188 0.8188 1.0001 0.7980 0.7980 0.8237 0.8237 0.6725 0.6725 0.6751
0.6751 0.0206 0.4759 0.4759 0.4477 0.3938 0.3786 0.1674 0.1684 0.1776
0.1806 0.1981 0.1981 0.3513 0.3321 0.3181 0.3005 0.2863 0.2750 0.2708
0.2574 0.2422 0.2474 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41328451
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405255.46418550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35737461
PAW double counting = 61466.93087934 -59845.61590630
entropy T*S EENTRO = -0.00034596
eigenvalues EBANDS = -2588.16995212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81179859 eV
energy without entropy = -416.81145264 energy(sigma->0) = -416.81168327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.3379035E-04 (-0.3534847E-07)
number of electron 674.0000010 magnetization -0.0016447
augmentation part 200.2353236 magnetization -0.0010471
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.035370 electrons x Angstroem
Tr[quadrupol] -14313.901883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.557393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12951E-03 rms(broyden)= 0.12600E-03
rms(prec ) = 0.15247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
11.8046 6.1811 4.8677 2.5645 2.4666 2.0330 2.0330 1.7229 1.2692 1.2692
1.0627 0.9743 0.7050 0.7050 0.7263 0.6816 0.6816 0.0232 0.5693 0.5693
0.5282 0.4129 0.3442 0.3442 0.3663 0.3663 0.1685 0.1671 0.1799 0.1897
0.3296 0.2213 0.3130 0.2950 0.2859 0.2713 0.2415 0.2441 0.2548 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.20969450
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405255.45460025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35733160
PAW double counting = 61466.93349138 -59845.61845958
entropy T*S EENTRO = -0.00034703
eigenvalues EBANDS = -2587.97599585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81183238 eV
energy without entropy = -416.81148536 energy(sigma->0) = -416.81171671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3118
total energy-change (2. order) :-0.2372998E-04 (-0.4025988E-07)
number of electron 674.0000010 magnetization -0.0014589
augmentation part 200.2353250 magnetization -0.0009897
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.035532 electrons x Angstroem
Tr[quadrupol] -14313.857644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 0.716416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93552E-04 rms(broyden)= 0.88634E-04
rms(prec ) = 0.10681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
11.8720 6.5615 4.9963 2.7765 2.5284 2.0430 2.0430 1.7814 1.3215 1.3215
1.1082 0.9807 0.7025 0.7025 0.8241 0.7305 0.6784 0.5779 0.5779 0.6002
0.0250 0.4508 0.4123 0.3489 0.3489 0.3728 0.3659 0.1685 0.1671 0.1797
0.1814 0.3305 0.2231 0.3091 0.2414 0.2439 0.2518 0.2567 0.2874 0.2713
0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36871724
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405255.43511296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35724355
PAW double counting = 61466.94009492 -59845.62510647
entropy T*S EENTRO = -0.00034705
eigenvalues EBANDS = -2587.15439819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81185611 eV
energy without entropy = -416.81150906 energy(sigma->0) = -416.81174043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2907
total energy-change (2. order) :-0.1498883E-04 (-0.2769150E-07)
number of electron 674.0000010 magnetization -0.0008064
augmentation part 200.2353207 magnetization -0.0004429
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.035482 electrons x Angstroem
Tr[quadrupol] -14313.846256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 0.503681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85228E-04 rms(broyden)= 0.79793E-04
rms(prec ) = 0.10501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
11.8697 6.8255 5.8088 2.8437 2.5297 2.1143 2.0223 1.8194 1.4578 1.4578
1.1877 0.9817 0.8724 0.7068 0.7068 0.7746 0.6900 0.0292 0.6380 0.5640
0.5640 0.4809 0.4809 0.4098 0.3826 0.1672 0.1686 0.1794 0.1817 0.3328
0.3328 0.3510 0.3305 0.2219 0.2953 0.2953 0.2408 0.2436 0.2518 0.2549
0.2819 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15598207
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405255.42652921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35718517
PAW double counting = 61466.94137247 -59845.62639829
entropy T*S EENTRO = -0.00034784
eigenvalues EBANDS = -2586.95018830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81187110 eV
energy without entropy = -416.81152326 energy(sigma->0) = -416.81175516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) :-0.7033974E-05 (-0.1621675E-07)
number of electron 674.0000010 magnetization -0.0008064
augmentation part 200.2353207 magnetization -0.0004429
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.035443 electrons x Angstroem
Tr[quadrupol] -14313.840675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 0.397378 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04967939
Ewald energy TEWEN = 355392.78641952
-Hartree energ DENC = -405255.42730548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35717993
PAW double counting = 61466.94699814 -59845.63205866
entropy T*S EENTRO = -0.00034817
eigenvalues EBANDS = -2586.84307610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81187813 eV
energy without entropy = -416.81152996 energy(sigma->0) = -416.81176208
--------------------------------------------------------------------------------------------------------
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 -73.9347 2 -73.9274 3 -73.9313 4 -73.9308 5 -73.9259
6 -73.9168 7 -73.9230 8 -73.9249 9 -73.9329 10 -73.9266
11 -73.9350 12 -73.9199 13 -73.9315 14 -73.9347 15 -73.9333
16 -73.9291 17 -74.4590 18 -74.4581 19 -74.4477 20 -74.4454
21 -74.4528 22 -74.4485 23 -74.4379 24 -74.4571 25 -74.4410
26 -74.4464 27 -74.4489 28 -74.4482 29 -74.4584 30 -74.4595
31 -74.4535 32 -74.4457 33 -74.4511 34 -74.4357 35 -74.4703
36 -74.4583 37 -74.4513 38 -74.4496 39 -74.4541 40 -74.4594
41 -74.4336 42 -74.4323 43 -74.4325 44 -74.4366 45 -74.4294
46 -74.4488 47 -74.4987 48 -74.4411 49 -73.9011 50 -73.9417
51 -73.9390 52 -73.9421 53 -74.0856 54 -73.9149 55 -73.9300
56 -73.9493 57 -73.9489 58 -73.9313 59 -73.9440 60 -73.9222
61 -73.9469 62 -73.9228 63 -73.9211 64 -73.9528 65 -41.3487
66 -40.4006 67 -40.1199 68 -40.5384 69 -76.6858 70 -76.8882
71 -76.7052 72 -76.0046 73 -95.0103
E-fermi : -0.2781 XC(G=0): -5.1204 alpha+bet : -5.3832
Fermi energy: -0.2780978538
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1798 1.00000
2 -21.5165 1.00000
3 -20.9808 1.00000
4 -20.5686 1.00000
5 -12.9114 1.00000
6 -9.8950 1.00000
7 -9.8461 1.00000
8 -9.2087 1.00000
9 -8.5229 1.00000
10 -8.0556 1.00000
11 -8.0496 1.00000
12 -8.0462 1.00000
13 -8.0422 1.00000
14 -8.0406 1.00000
15 -8.0382 1.00000
16 -7.5796 1.00000
17 -7.3810 1.00000
18 -7.3517 1.00000
19 -7.1189 1.00000
20 -7.1163 1.00000
21 -7.1124 1.00000
22 -7.0079 1.00000
23 -6.9733 1.00000
24 -6.9720 1.00000
25 -6.9673 1.00000
26 -6.9544 1.00000
27 -6.9516 1.00000
28 -6.9473 1.00000
29 -6.9463 1.00000
30 -6.9403 1.00000
31 -6.7854 1.00000
32 -6.5185 1.00000
33 -6.5114 1.00000
34 -6.5097 1.00000
35 -6.3833 1.00000
36 -6.2107 1.00000
37 -6.2100 1.00000
38 -6.2065 1.00000
39 -6.2057 1.00000
40 -6.2031 1.00000
41 -6.2022 1.00000
42 -6.1991 1.00000
43 -6.1978 1.00000
44 -6.1970 1.00000
45 -6.1950 1.00000
46 -6.1938 1.00000
47 -6.1927 1.00000
48 -6.1905 1.00000
49 -6.1877 1.00000
50 -6.1213 1.00000
51 -6.0995 1.00000
52 -6.0980 1.00000
53 -6.0547 1.00000
54 -6.0462 1.00000
55 -6.0423 1.00000
56 -6.0369 1.00000
57 -6.0363 1.00000
58 -6.0340 1.00000
59 -6.0158 1.00000
60 -5.8532 1.00000
61 -5.8456 1.00000
62 -5.8422 1.00000
63 -5.8401 1.00000
64 -5.8319 1.00000
65 -5.7687 1.00000
66 -5.7228 1.00000
67 -5.7194 1.00000
68 -5.7190 1.00000
69 -5.7157 1.00000
70 -5.7127 1.00000
71 -5.7125 1.00000
72 -5.5081 1.00000
73 -5.3766 1.00000
74 -5.3699 1.00000
75 -5.3686 1.00000
76 -5.3647 1.00000
77 -5.3637 1.00000
78 -5.3537 1.00000
79 -5.2795 1.00000
80 -5.2664 1.00000
81 -5.2466 1.00000
82 -5.2280 1.00000
83 -5.2093 1.00000
84 -5.2072 1.00000
85 -5.2039 1.00000
86 -5.1999 1.00000
87 -5.1972 1.00000
88 -5.1690 1.00000
89 -5.1662 1.00000
90 -5.1656 1.00000
91 -5.1615 1.00000
92 -5.1577 1.00000
93 -5.1495 1.00000
94 -4.7961 1.00000
95 -4.7735 1.00000
96 -4.7633 1.00000
97 -4.7497 1.00000
98 -4.7474 1.00000
99 -4.7436 1.00000
100 -4.7231 1.00000
101 -4.7051 1.00000
102 -4.7018 1.00000
103 -4.6999 1.00000
104 -4.6969 1.00000
105 -4.6937 1.00000
106 -4.6916 1.00000
107 -4.6912 1.00000
108 -4.6902 1.00000
109 -4.6880 1.00000
110 -4.6841 1.00000
111 -4.6687 1.00000
112 -4.6387 1.00000
113 -4.5775 1.00000
114 -4.5643 1.00000
115 -4.5610 1.00000
116 -4.5599 1.00000
117 -4.5580 1.00000
118 -4.5522 1.00000
119 -4.3647 1.00000
120 -4.2789 1.00000
121 -4.2773 1.00000
122 -4.2687 1.00000
123 -4.2648 1.00000
124 -4.2613 1.00000
125 -4.2598 1.00000
126 -4.2552 1.00000
127 -4.2480 1.00000
128 -4.1888 1.00000
129 -4.1839 1.00000
130 -4.1710 1.00000
131 -4.1568 1.00000
132 -4.1361 1.00000
133 -4.1185 1.00000
134 -4.1124 1.00000
135 -4.1091 1.00000
136 -4.1055 1.00000
137 -4.1039 1.00000
138 -4.0458 1.00000
139 -3.9706 1.00000
140 -3.9652 1.00000
141 -3.9620 1.00000
142 -3.9616 1.00000
143 -3.9575 1.00000
144 -3.9520 1.00000
145 -3.9483 1.00000
146 -3.9457 1.00000
147 -3.9185 1.00000
148 -3.8366 1.00000
149 -3.8353 1.00000
150 -3.7580 1.00000
151 -3.7342 1.00000
152 -3.7320 1.00000
153 -3.7298 1.00000
154 -3.7245 1.00000
155 -3.7198 1.00000
156 -3.7091 1.00000
157 -3.6482 1.00000
158 -3.6380 1.00000
159 -3.6378 1.00000
160 -3.4893 1.00000
161 -3.4797 1.00000
162 -3.4766 1.00000
163 -3.4729 1.00000
164 -3.4711 1.00000
165 -3.4687 1.00000
166 -3.4060 1.00000
167 -3.3770 1.00000
168 -3.3735 1.00000
169 -3.3668 1.00000
170 -3.3635 1.00000
171 -3.3616 1.00000
172 -3.3499 1.00000
173 -3.3333 1.00000
174 -3.3081 1.00000
175 -3.3064 1.00000
176 -3.3005 1.00000
177 -3.2917 1.00000
178 -3.2878 1.00000
179 -3.2856 1.00000
180 -3.2836 1.00000
181 -3.2796 1.00000
182 -3.2784 1.00000
183 -3.2769 1.00000
184 -3.2746 1.00000
185 -3.2712 1.00000
186 -3.2699 1.00000
187 -3.2673 1.00000
188 -3.2669 1.00000
189 -3.2656 1.00000
190 -3.2611 1.00000
191 -3.2577 1.00000
192 -3.2541 1.00000
193 -3.2450 1.00000
194 -3.2159 1.00000
195 -3.1555 1.00000
196 -3.1452 1.00000
197 -3.1428 1.00000
198 -3.1352 1.00000
199 -3.1329 1.00000
200 -3.1207 1.00000
201 -3.0914 1.00000
202 -3.0863 1.00000
203 -3.0776 1.00000
204 -3.0749 1.00000
205 -3.0651 1.00000
206 -3.0487 1.00000
207 -3.0150 1.00000
208 -2.9923 1.00000
209 -2.9851 1.00000
210 -2.9773 1.00000
211 -2.9646 1.00000
212 -2.9614 1.00000
213 -2.9550 1.00000
214 -2.9471 1.00000
215 -2.9302 1.00000
216 -2.7768 1.00000
217 -2.5802 1.00000
218 -2.5769 1.00000
219 -2.5743 1.00000
220 -2.5712 1.00000
221 -2.5654 1.00000
222 -2.5631 1.00000
223 -2.5575 1.00000
224 -2.5112 1.00000
225 -2.5080 1.00000
226 -2.5048 1.00000
227 -2.4999 1.00000
228 -2.4970 1.00000
229 -2.4925 1.00000
230 -2.4486 1.00000
231 -2.4457 1.00000
232 -2.4392 1.00000
233 -2.3988 1.00000
234 -2.3809 1.00000
235 -2.3762 1.00000
236 -2.3106 1.00000
237 -2.3058 1.00000
238 -2.3028 1.00000
239 -2.2949 1.00000
240 -2.2918 1.00000
241 -2.2895 1.00000
242 -2.2828 1.00000
243 -2.2155 1.00000
244 -2.2105 1.00000
245 -2.2071 1.00000
246 -2.2020 1.00000
247 -2.1642 1.00000
248 -2.0761 1.00000
249 -1.9347 1.00000
250 -1.9194 1.00000
251 -1.9175 1.00000
252 -1.9057 1.00000
253 -1.9017 1.00000
254 -1.8986 1.00000
255 -1.8715 1.00000
256 -1.8506 1.00000
257 -1.8439 1.00000
258 -1.8335 1.00000
259 -1.8289 1.00000
260 -1.8209 1.00000
261 -1.8196 1.00000
262 -1.8191 1.00000
263 -1.7974 1.00000
264 -1.7966 1.00000
265 -1.7944 1.00000
266 -1.7908 1.00000
267 -1.7886 1.00000
268 -1.7791 1.00000
269 -1.6322 1.00000
270 -1.6218 1.00000
271 -1.6187 1.00000
272 -1.6120 1.00000
273 -1.6026 1.00000
274 -1.5981 1.00000
275 -1.5677 1.00000
276 -1.5571 1.00000
277 -1.5527 1.00000
278 -1.5505 1.00000
279 -1.5394 1.00000
280 -1.5188 1.00000
281 -1.5078 1.00000
282 -1.5039 1.00000
283 -1.4962 1.00000
284 -1.4913 1.00000
285 -1.4811 1.00000
286 -1.4697 1.00000
287 -1.4591 1.00000
288 -1.3522 1.00000
289 -1.3425 1.00000
290 -1.3390 1.00000
291 -1.3325 1.00000
292 -1.3305 1.00000
293 -1.3273 1.00000
294 -1.3056 1.00000
295 -1.2317 1.00000
296 -1.2252 1.00000
297 -1.2189 1.00000
298 -1.0530 1.00000
299 -1.0306 1.00000
300 -1.0126 1.00000
301 -0.8289 1.00000
302 -0.8228 1.00000
303 -0.8171 1.00000
304 -0.8133 1.00000
305 -0.8109 1.00000
306 -0.8061 1.00000
307 -0.7523 1.00000
308 -0.7486 1.00000
309 -0.6770 1.00000
310 -0.6359 1.00000
311 -0.6168 1.00000
312 -0.6121 1.00000
313 -0.6095 1.00000
314 -0.5960 1.00000
315 -0.5503 1.00000
316 -0.4998 1.00000
317 -0.4917 1.00000
318 -0.4432 1.00002
319 -0.4134 1.00044
320 -0.4087 1.00069
321 -0.4056 1.00092
322 -0.3079 0.91796
323 -0.2912 0.71299
324 -0.2492 0.08983
325 -0.2476 0.07561
326 -0.2451 0.05500
327 -0.2383 0.01097
328 -0.2365 0.00224
329 -0.2360 0.00017
330 -0.2354 -0.00268
331 -0.2305 -0.01939
332 -0.2282 -0.02486
333 -0.2258 -0.02924
334 -0.2230 -0.03274
335 -0.2118 -0.03411
336 -0.1820 -0.01023
337 -0.1815 -0.00992
338 -0.1767 -0.00730
339 -0.0365 -0.00000
340 -0.0282 -0.00000
341 -0.0056 -0.00000
342 -0.0040 -0.00000
343 0.0007 -0.00000
344 0.0018 -0.00000
345 0.0034 -0.00000
346 0.0108 -0.00000
347 0.0174 -0.00000
348 0.0197 -0.00000
349 0.0249 -0.00000
350 0.0258 -0.00000
351 0.0297 -0.00000
352 0.0326 -0.00000
353 0.1317 -0.00000
354 0.3021 -0.00000
355 0.3041 -0.00000
356 0.3105 -0.00000
357 0.3335 -0.00000
358 0.3339 -0.00000
359 0.3364 -0.00000
360 0.4069 -0.00000
361 0.6589 -0.00000
362 0.6730 -0.00000
363 0.7265 -0.00000
364 1.7844 0.00000
365 1.7861 0.00000
366 1.7887 0.00000
367 1.7894 0.00000
368 1.7902 0.00000
369 1.7917 0.00000
370 2.0149 0.00000
371 2.0478 0.00000
372 2.1043 0.00000
373 2.1078 0.00000
374 2.1188 0.00000
375 2.1196 0.00000
376 2.1296 0.00000
377 2.1494 0.00000
378 2.2219 0.00000
379 2.3097 0.00000
380 2.3186 0.00000
381 2.3220 0.00000
382 2.3287 0.00000
383 2.3330 0.00000
384 2.4033 0.00000
385 2.4561 0.00000
386 2.4601 0.00000
387 2.4768 0.00000
388 2.7903 0.00000
389 2.7975 0.00000
390 2.8145 0.00000
391 3.1088 0.00000
392 3.4109 0.00000
393 3.4280 0.00000
394 3.4364 0.00000
395 3.4662 0.00000
396 3.4757 0.00000
397 3.5574 0.00000
398 4.3044 0.00000
399 4.3784 0.00000
400 4.4073 0.00000
401 4.4447 0.00000
402 4.4511 0.00000
403 4.4705 0.00000
404 4.8429 0.00000
405 4.9287 0.00000
406 5.2083 0.00000
407 5.2376 0.00000
408 5.2810 0.00000
409 5.3028 0.00000
410 5.3339 0.00000
411 5.3504 0.00000
412 5.3752 0.00000
413 5.5190 0.00000
414 5.6129 0.00000
415 5.7142 0.00000
416 5.7516 0.00000
417 5.7879 0.00000
418 5.8401 0.00000
419 5.8600 0.00000
420 5.8893 0.00000
421 5.9606 0.00000
422 6.1784 0.00000
423 6.2790 0.00000
424 6.3162 0.00000
425 6.3511 0.00000
426 6.3936 0.00000
427 6.4163 0.00000
428 6.4618 0.00000
429 6.4796 0.00000
430 6.5520 0.00000
431 6.7170 0.00000
432 6.7847 0.00000
433 6.8554 0.00000
434 6.8754 0.00000
435 6.9103 0.00000
436 7.0098 0.00000
437 7.0656 0.00000
438 7.0851 0.00000
439 7.1084 0.00000
440 7.1167 0.00000
441 7.2491 0.00000
442 7.3333 0.00000
443 7.3487 0.00000
444 7.3808 0.00000
445 7.4214 0.00000
446 7.4626 0.00000
447 7.5144 0.00000
448 7.5203 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1796 1.00000
2 -21.5165 1.00000
3 -20.9807 1.00000
4 -20.5686 1.00000
5 -12.9113 1.00000
6 -9.8570 1.00000
7 -9.6406 1.00000
8 -9.2090 1.00000
9 -8.9618 1.00000
10 -8.3534 1.00000
11 -8.3489 1.00000
12 -8.2838 1.00000
13 -7.6646 1.00000
14 -7.5358 1.00000
15 -7.4613 1.00000
16 -7.4589 1.00000
17 -7.3330 1.00000
18 -7.1645 1.00000
19 -7.1300 1.00000
20 -7.1254 1.00000
21 -7.1123 1.00000
22 -7.1073 1.00000
23 -6.9463 1.00000
24 -6.9437 1.00000
25 -6.8905 1.00000
26 -6.8231 1.00000
27 -6.7871 1.00000
28 -6.7787 1.00000
29 -6.7457 1.00000
30 -6.7217 1.00000
31 -6.7206 1.00000
32 -6.6190 1.00000
33 -6.6124 1.00000
34 -6.5936 1.00000
35 -6.5132 1.00000
36 -6.5059 1.00000
37 -6.4989 1.00000
38 -6.4050 1.00000
39 -6.3882 1.00000
40 -6.3872 1.00000
41 -6.3675 1.00000
42 -6.3581 1.00000
43 -6.3078 1.00000
44 -6.2506 1.00000
45 -6.2427 1.00000
46 -6.2161 1.00000
47 -6.1632 1.00000
48 -6.1379 1.00000
49 -6.0989 1.00000
50 -6.0761 1.00000
51 -6.0738 1.00000
52 -6.0448 1.00000
53 -6.0378 1.00000
54 -6.0184 1.00000
55 -6.0143 1.00000
56 -5.9975 1.00000
57 -5.9839 1.00000
58 -5.9825 1.00000
59 -5.9787 1.00000
60 -5.9702 1.00000
61 -5.9685 1.00000
62 -5.9670 1.00000
63 -5.8943 1.00000
64 -5.8841 1.00000
65 -5.8696 1.00000
66 -5.8151 1.00000
67 -5.8091 1.00000
68 -5.7381 1.00000
69 -5.7203 1.00000
70 -5.7035 1.00000
71 -5.6397 1.00000
72 -5.6320 1.00000
73 -5.6194 1.00000
74 -5.6161 1.00000
75 -5.5596 1.00000
76 -5.5560 1.00000
77 -5.5078 1.00000
78 -5.4289 1.00000
79 -5.4191 1.00000
80 -5.3167 1.00000
81 -5.3106 1.00000
82 -5.2560 1.00000
83 -5.2496 1.00000
84 -5.2090 1.00000
85 -5.1898 1.00000
86 -5.1792 1.00000
87 -5.1029 1.00000
88 -5.0969 1.00000
89 -5.0795 1.00000
90 -5.0754 1.00000
91 -5.0421 1.00000
92 -5.0320 1.00000
93 -5.0146 1.00000
94 -4.9978 1.00000
95 -4.9672 1.00000
96 -4.9155 1.00000
97 -4.9073 1.00000
98 -4.8588 1.00000
99 -4.8468 1.00000
100 -4.8083 1.00000
101 -4.8030 1.00000
102 -4.7909 1.00000
103 -4.7785 1.00000
104 -4.7679 1.00000
105 -4.7295 1.00000
106 -4.7269 1.00000
107 -4.6948 1.00000
108 -4.6532 1.00000
109 -4.6485 1.00000
110 -4.6167 1.00000
111 -4.6056 1.00000
112 -4.5870 1.00000
113 -4.5793 1.00000
114 -4.5391 1.00000
115 -4.5329 1.00000
116 -4.4972 1.00000
117 -4.4067 1.00000
118 -4.3943 1.00000
119 -4.3837 1.00000
120 -4.3614 1.00000
121 -4.3505 1.00000
122 -4.3127 1.00000
123 -4.2844 1.00000
124 -4.2343 1.00000
125 -4.2005 1.00000
126 -4.1900 1.00000
127 -4.1836 1.00000
128 -4.1757 1.00000
129 -4.1511 1.00000
130 -4.1222 1.00000
131 -4.0925 1.00000
132 -4.0840 1.00000
133 -4.0802 1.00000
134 -4.0718 1.00000
135 -4.0542 1.00000
136 -4.0258 1.00000
137 -4.0110 1.00000
138 -4.0033 1.00000
139 -3.9865 1.00000
140 -3.9726 1.00000
141 -3.9594 1.00000
142 -3.9482 1.00000
143 -3.9225 1.00000
144 -3.8976 1.00000
145 -3.8720 1.00000
146 -3.7997 1.00000
147 -3.7882 1.00000
148 -3.7836 1.00000
149 -3.7794 1.00000
150 -3.7691 1.00000
151 -3.7662 1.00000
152 -3.7481 1.00000
153 -3.7330 1.00000
154 -3.7024 1.00000
155 -3.6972 1.00000
156 -3.6784 1.00000
157 -3.6540 1.00000
158 -3.6452 1.00000
159 -3.6252 1.00000
160 -3.6171 1.00000
161 -3.5821 1.00000
162 -3.5777 1.00000
163 -3.5714 1.00000
164 -3.5651 1.00000
165 -3.5617 1.00000
166 -3.5515 1.00000
167 -3.5192 1.00000
168 -3.5133 1.00000
169 -3.5064 1.00000
170 -3.4562 1.00000
171 -3.4536 1.00000
172 -3.4391 1.00000
173 -3.4294 1.00000
174 -3.4212 1.00000
175 -3.4072 1.00000
176 -3.3974 1.00000
177 -3.3893 1.00000
178 -3.3794 1.00000
179 -3.3709 1.00000
180 -3.3596 1.00000
181 -3.3192 1.00000
182 -3.3029 1.00000
183 -3.2851 1.00000
184 -3.2724 1.00000
185 -3.2623 1.00000
186 -3.2537 1.00000
187 -3.2457 1.00000
188 -3.2367 1.00000
189 -3.2217 1.00000
190 -3.2165 1.00000
191 -3.2104 1.00000
192 -3.2088 1.00000
193 -3.2036 1.00000
194 -3.1834 1.00000
195 -3.1778 1.00000
196 -3.1712 1.00000
197 -3.1582 1.00000
198 -3.1098 1.00000
199 -3.1035 1.00000
200 -3.0278 1.00000
201 -3.0076 1.00000
202 -2.9793 1.00000
203 -2.9300 1.00000
204 -2.9195 1.00000
205 -2.9155 1.00000
206 -2.8999 1.00000
207 -2.8896 1.00000
208 -2.8642 1.00000
209 -2.8009 1.00000
210 -2.7945 1.00000
211 -2.7852 1.00000
212 -2.7793 1.00000
213 -2.7701 1.00000
214 -2.6440 1.00000
215 -2.6326 1.00000
216 -2.6222 1.00000
217 -2.6164 1.00000
218 -2.6075 1.00000
219 -2.5732 1.00000
220 -2.5510 1.00000
221 -2.4806 1.00000
222 -2.4554 1.00000
223 -2.4496 1.00000
224 -2.4478 1.00000
225 -2.4433 1.00000
226 -2.4394 1.00000
227 -2.4356 1.00000
228 -2.4277 1.00000
229 -2.4152 1.00000
230 -2.4116 1.00000
231 -2.3994 1.00000
232 -2.3767 1.00000
233 -2.3631 1.00000
234 -2.3537 1.00000
235 -2.3382 1.00000
236 -2.3325 1.00000
237 -2.2639 1.00000
238 -2.2459 1.00000
239 -2.2342 1.00000
240 -2.2302 1.00000
241 -2.2251 1.00000
242 -2.1867 1.00000
243 -2.1743 1.00000
244 -2.1569 1.00000
245 -2.0994 1.00000
246 -2.0655 1.00000
247 -2.0361 1.00000
248 -2.0166 1.00000
249 -2.0035 1.00000
250 -1.9904 1.00000
251 -1.9709 1.00000
252 -1.9639 1.00000
253 -1.8862 1.00000
254 -1.8774 1.00000
255 -1.8566 1.00000
256 -1.8294 1.00000
257 -1.7866 1.00000
258 -1.7815 1.00000
259 -1.6976 1.00000
260 -1.6768 1.00000
261 -1.6751 1.00000
262 -1.6548 1.00000
263 -1.6484 1.00000
264 -1.6344 1.00000
265 -1.6335 1.00000
266 -1.5882 1.00000
267 -1.5750 1.00000
268 -1.5054 1.00000
269 -1.4908 1.00000
270 -1.4726 1.00000
271 -1.4672 1.00000
272 -1.4621 1.00000
273 -1.4440 1.00000
274 -1.4193 1.00000
275 -1.4093 1.00000
276 -1.3890 1.00000
277 -1.3854 1.00000
278 -1.3804 1.00000
279 -1.3756 1.00000
280 -1.3654 1.00000
281 -1.3475 1.00000
282 -1.3374 1.00000
283 -1.3310 1.00000
284 -1.2949 1.00000
285 -1.2806 1.00000
286 -1.2625 1.00000
287 -1.2502 1.00000
288 -1.2273 1.00000
289 -1.2151 1.00000
290 -1.1762 1.00000
291 -1.1729 1.00000
292 -1.1324 1.00000
293 -1.1159 1.00000
294 -1.1133 1.00000
295 -1.1117 1.00000
296 -1.1005 1.00000
297 -1.0655 1.00000
298 -0.9530 1.00000
299 -0.9479 1.00000
300 -0.9146 1.00000
301 -0.9026 1.00000
302 -0.8923 1.00000
303 -0.8843 1.00000
304 -0.8564 1.00000
305 -0.8387 1.00000
306 -0.8225 1.00000
307 -0.7834 1.00000
308 -0.7735 1.00000
309 -0.7574 1.00000
310 -0.7206 1.00000
311 -0.7098 1.00000
312 -0.7059 1.00000
313 -0.6928 1.00000
314 -0.6574 1.00000
315 -0.6454 1.00000
316 -0.6415 1.00000
317 -0.6027 1.00000
318 -0.5907 1.00000
319 -0.5831 1.00000
320 -0.5760 1.00000
321 -0.5306 1.00000
322 -0.5154 1.00000
323 -0.4919 1.00000
324 -0.4832 1.00000
325 -0.4669 1.00000
326 -0.4630 1.00000
327 -0.4586 1.00000
328 -0.4468 1.00001
329 -0.4399 1.00002
330 -0.4136 1.00043
331 -0.4074 1.00078
332 -0.3983 1.00176
333 -0.3942 1.00247
334 -0.3914 1.00309
335 -0.3779 1.00812
336 -0.3555 1.02544
337 -0.2912 0.71319
338 -0.2719 0.39636
339 -0.2655 0.29419
340 -0.2600 0.21524
341 -0.2125 -0.03442
342 -0.2064 -0.03049
343 -0.2002 -0.02505
344 -0.1968 -0.02190
345 -0.1937 -0.01906
346 -0.1906 -0.01645
347 -0.1651 -0.00316
348 -0.1617 -0.00241
349 -0.0363 -0.00000
350 -0.0088 -0.00000
351 -0.0023 -0.00000
352 0.0262 -0.00000
353 0.0289 -0.00000
354 0.0545 -0.00000
355 0.0609 -0.00000
356 0.0704 -0.00000
357 0.2696 -0.00000
358 0.3772 -0.00000
359 0.3970 -0.00000
360 0.3974 -0.00000
361 0.5049 -0.00000
362 0.5316 -0.00000
363 0.5794 -0.00000
364 0.5840 -0.00000
365 0.6478 -0.00000
366 1.2147 0.00000
367 1.3312 0.00000
368 1.3380 0.00000
369 1.4290 0.00000
370 1.5116 0.00000
371 1.6080 0.00000
372 1.6383 0.00000
373 1.7036 0.00000
374 1.7078 0.00000
375 1.8226 0.00000
376 1.8671 0.00000
377 2.0264 0.00000
378 2.0503 0.00000
379 2.2072 0.00000
380 2.2318 0.00000
381 2.6513 0.00000
382 2.6914 0.00000
383 2.7218 0.00000
384 2.7540 0.00000
385 2.9009 0.00000
386 2.9843 0.00000
387 3.1748 0.00000
388 3.2501 0.00000
389 3.2549 0.00000
390 3.3002 0.00000
391 3.3424 0.00000
392 3.7258 0.00000
393 3.7433 0.00000
394 3.8957 0.00000
395 3.9464 0.00000
396 3.9890 0.00000
397 4.0308 0.00000
398 4.0490 0.00000
399 4.1794 0.00000
400 4.1999 0.00000
401 4.8101 0.00000
402 4.9177 0.00000
403 4.9814 0.00000
404 4.9866 0.00000
405 5.1647 0.00000
406 5.1895 0.00000
407 5.3232 0.00000
408 5.3610 0.00000
409 5.3748 0.00000
410 5.4148 0.00000
411 5.4288 0.00000
412 5.4723 0.00000
413 5.6137 0.00000
414 5.6694 0.00000
415 5.6920 0.00000
416 5.8438 0.00000
417 5.8653 0.00000
418 5.8834 0.00000
419 5.9034 0.00000
420 5.9119 0.00000
421 5.9235 0.00000
422 5.9371 0.00000
423 5.9525 0.00000
424 6.0096 0.00000
425 6.0228 0.00000
426 6.0975 0.00000
427 6.2045 0.00000
428 6.2778 0.00000
429 6.4162 0.00000
430 6.4719 0.00000
431 6.5229 0.00000
432 6.5912 0.00000
433 6.6195 0.00000
434 6.6645 0.00000
435 6.6773 0.00000
436 6.7109 0.00000
437 6.7328 0.00000
438 6.7627 0.00000
439 6.7888 0.00000
440 6.8654 0.00000
441 6.8776 0.00000
442 6.9172 0.00000
443 6.9830 0.00000
444 7.0456 0.00000
445 7.0786 0.00000
446 7.1399 0.00000
447 7.2008 0.00000
448 7.3087 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1797 1.00000
2 -21.5165 1.00000
3 -20.9807 1.00000
4 -20.5686 1.00000
5 -12.9113 1.00000
6 -9.8568 1.00000
7 -9.6407 1.00000
8 -9.2089 1.00000
9 -8.9616 1.00000
10 -8.3541 1.00000
11 -8.3492 1.00000
12 -8.2837 1.00000
13 -7.6634 1.00000
14 -7.5350 1.00000
15 -7.4628 1.00000
16 -7.4590 1.00000
17 -7.3315 1.00000
18 -7.1639 1.00000
19 -7.1312 1.00000
20 -7.1266 1.00000
21 -7.1190 1.00000
22 -7.1022 1.00000
23 -6.9469 1.00000
24 -6.9451 1.00000
25 -6.8904 1.00000
26 -6.8091 1.00000
27 -6.7866 1.00000
28 -6.7836 1.00000
29 -6.7470 1.00000
30 -6.7224 1.00000
31 -6.7198 1.00000
32 -6.6285 1.00000
33 -6.6098 1.00000
34 -6.5889 1.00000
35 -6.5102 1.00000
36 -6.5054 1.00000
37 -6.4988 1.00000
38 -6.4027 1.00000
39 -6.3901 1.00000
40 -6.3852 1.00000
41 -6.3649 1.00000
42 -6.3575 1.00000
43 -6.2956 1.00000
44 -6.2447 1.00000
45 -6.2406 1.00000
46 -6.2240 1.00000
47 -6.1868 1.00000
48 -6.1402 1.00000
49 -6.1139 1.00000
50 -6.0769 1.00000
51 -6.0745 1.00000
52 -6.0455 1.00000
53 -6.0354 1.00000
54 -6.0169 1.00000
55 -6.0042 1.00000
56 -5.9988 1.00000
57 -5.9893 1.00000
58 -5.9822 1.00000
59 -5.9795 1.00000
60 -5.9703 1.00000
61 -5.9691 1.00000
62 -5.9667 1.00000
63 -5.9205 1.00000
64 -5.8825 1.00000
65 -5.8552 1.00000
66 -5.8138 1.00000
67 -5.8034 1.00000
68 -5.7441 1.00000
69 -5.7156 1.00000
70 -5.7041 1.00000
71 -5.6355 1.00000
72 -5.6328 1.00000
73 -5.6198 1.00000
74 -5.6118 1.00000
75 -5.5578 1.00000
76 -5.5567 1.00000
77 -5.5106 1.00000
78 -5.4302 1.00000
79 -5.4146 1.00000
80 -5.3134 1.00000
81 -5.3048 1.00000
82 -5.2542 1.00000
83 -5.2491 1.00000
84 -5.2082 1.00000
85 -5.1981 1.00000
86 -5.1741 1.00000
87 -5.1030 1.00000
88 -5.0986 1.00000
89 -5.0783 1.00000
90 -5.0732 1.00000
91 -5.0372 1.00000
92 -5.0342 1.00000
93 -5.0127 1.00000
94 -5.0019 1.00000
95 -4.9660 1.00000
96 -4.9139 1.00000
97 -4.9063 1.00000
98 -4.8594 1.00000
99 -4.8461 1.00000
100 -4.8067 1.00000
101 -4.8033 1.00000
102 -4.7882 1.00000
103 -4.7760 1.00000
104 -4.7694 1.00000
105 -4.7300 1.00000
106 -4.7268 1.00000
107 -4.6891 1.00000
108 -4.6554 1.00000
109 -4.6488 1.00000
110 -4.6213 1.00000
111 -4.6118 1.00000
112 -4.5807 1.00000
113 -4.5731 1.00000
114 -4.5412 1.00000
115 -4.5315 1.00000
116 -4.4991 1.00000
117 -4.4192 1.00000
118 -4.3952 1.00000
119 -4.3829 1.00000
120 -4.3586 1.00000
121 -4.3549 1.00000
122 -4.3047 1.00000
123 -4.2818 1.00000
124 -4.2483 1.00000
125 -4.1982 1.00000
126 -4.1907 1.00000
127 -4.1874 1.00000
128 -4.1758 1.00000
129 -4.1529 1.00000
130 -4.1134 1.00000
131 -4.0957 1.00000
132 -4.0827 1.00000
133 -4.0807 1.00000
134 -4.0710 1.00000
135 -4.0596 1.00000
136 -4.0294 1.00000
137 -4.0108 1.00000
138 -4.0034 1.00000
139 -3.9846 1.00000
140 -3.9692 1.00000
141 -3.9579 1.00000
142 -3.9462 1.00000
143 -3.9198 1.00000
144 -3.8930 1.00000
145 -3.8721 1.00000
146 -3.8014 1.00000
147 -3.7913 1.00000
148 -3.7837 1.00000
149 -3.7793 1.00000
150 -3.7678 1.00000
151 -3.7657 1.00000
152 -3.7516 1.00000
153 -3.7292 1.00000
154 -3.7002 1.00000
155 -3.6969 1.00000
156 -3.6781 1.00000
157 -3.6524 1.00000
158 -3.6451 1.00000
159 -3.6276 1.00000
160 -3.6150 1.00000
161 -3.5832 1.00000
162 -3.5750 1.00000
163 -3.5691 1.00000
164 -3.5630 1.00000
165 -3.5600 1.00000
166 -3.5473 1.00000
167 -3.5196 1.00000
168 -3.5093 1.00000
169 -3.5062 1.00000
170 -3.4580 1.00000
171 -3.4484 1.00000
172 -3.4407 1.00000
173 -3.4250 1.00000
174 -3.4163 1.00000
175 -3.4105 1.00000
176 -3.3933 1.00000
177 -3.3854 1.00000
178 -3.3770 1.00000
179 -3.3698 1.00000
180 -3.3590 1.00000
181 -3.3212 1.00000
182 -3.3000 1.00000
183 -3.2835 1.00000
184 -3.2760 1.00000
185 -3.2650 1.00000
186 -3.2542 1.00000
187 -3.2527 1.00000
188 -3.2340 1.00000
189 -3.2216 1.00000
190 -3.2196 1.00000
191 -3.2128 1.00000
192 -3.2109 1.00000
193 -3.2008 1.00000
194 -3.1895 1.00000
195 -3.1811 1.00000
196 -3.1735 1.00000
197 -3.1555 1.00000
198 -3.1295 1.00000
199 -3.1051 1.00000
200 -3.0264 1.00000
201 -3.0035 1.00000
202 -2.9902 1.00000
203 -2.9314 1.00000
204 -2.9185 1.00000
205 -2.9160 1.00000
206 -2.8984 1.00000
207 -2.8889 1.00000
208 -2.8634 1.00000
209 -2.8023 1.00000
210 -2.7944 1.00000
211 -2.7863 1.00000
212 -2.7790 1.00000
213 -2.7578 1.00000
214 -2.6428 1.00000
215 -2.6321 1.00000
216 -2.6241 1.00000
217 -2.6184 1.00000
218 -2.6089 1.00000
219 -2.5900 1.00000
220 -2.5397 1.00000
221 -2.4866 1.00000
222 -2.4576 1.00000
223 -2.4542 1.00000
224 -2.4455 1.00000
225 -2.4437 1.00000
226 -2.4400 1.00000
227 -2.4360 1.00000
228 -2.4263 1.00000
229 -2.4203 1.00000
230 -2.4115 1.00000
231 -2.3895 1.00000
232 -2.3735 1.00000
233 -2.3656 1.00000
234 -2.3455 1.00000
235 -2.3374 1.00000
236 -2.3260 1.00000
237 -2.2897 1.00000
238 -2.2455 1.00000
239 -2.2370 1.00000
240 -2.2313 1.00000
241 -2.2248 1.00000
242 -2.1870 1.00000
243 -2.1754 1.00000
244 -2.1493 1.00000
245 -2.0747 1.00000
246 -2.0636 1.00000
247 -2.0396 1.00000
248 -2.0166 1.00000
249 -2.0046 1.00000
250 -1.9938 1.00000
251 -1.9708 1.00000
252 -1.9643 1.00000
253 -1.8873 1.00000
254 -1.8762 1.00000
255 -1.8603 1.00000
256 -1.8444 1.00000
257 -1.7853 1.00000
258 -1.7808 1.00000
259 -1.6981 1.00000
260 -1.6779 1.00000
261 -1.6741 1.00000
262 -1.6555 1.00000
263 -1.6458 1.00000
264 -1.6379 1.00000
265 -1.6339 1.00000
266 -1.5881 1.00000
267 -1.5704 1.00000
268 -1.5074 1.00000
269 -1.4858 1.00000
270 -1.4722 1.00000
271 -1.4643 1.00000
272 -1.4578 1.00000
273 -1.4417 1.00000
274 -1.4215 1.00000
275 -1.4097 1.00000
276 -1.3914 1.00000
277 -1.3857 1.00000
278 -1.3816 1.00000
279 -1.3754 1.00000
280 -1.3629 1.00000
281 -1.3480 1.00000
282 -1.3392 1.00000
283 -1.3237 1.00000
284 -1.3020 1.00000
285 -1.2804 1.00000
286 -1.2650 1.00000
287 -1.2504 1.00000
288 -1.2324 1.00000
289 -1.2185 1.00000
290 -1.1775 1.00000
291 -1.1725 1.00000
292 -1.1349 1.00000
293 -1.1179 1.00000
294 -1.1132 1.00000
295 -1.1052 1.00000
296 -1.1011 1.00000
297 -1.0638 1.00000
298 -0.9546 1.00000
299 -0.9489 1.00000
300 -0.9178 1.00000
301 -0.9034 1.00000
302 -0.8915 1.00000
303 -0.8869 1.00000
304 -0.8422 1.00000
305 -0.8378 1.00000
306 -0.8216 1.00000
307 -0.7825 1.00000
308 -0.7723 1.00000
309 -0.7595 1.00000
310 -0.7256 1.00000
311 -0.7107 1.00000
312 -0.7077 1.00000
313 -0.6845 1.00000
314 -0.6565 1.00000
315 -0.6454 1.00000
316 -0.6413 1.00000
317 -0.6019 1.00000
318 -0.5901 1.00000
319 -0.5860 1.00000
320 -0.5701 1.00000
321 -0.5319 1.00000
322 -0.5197 1.00000
323 -0.4944 1.00000
324 -0.4825 1.00000
325 -0.4657 1.00000
326 -0.4609 1.00000
327 -0.4580 1.00000
328 -0.4484 1.00001
329 -0.4405 1.00002
330 -0.4144 1.00040
331 -0.4052 1.00096
332 -0.4020 1.00128
333 -0.3950 1.00231
334 -0.3927 1.00278
335 -0.3807 1.00674
336 -0.3525 1.02822
337 -0.2933 0.74495
338 -0.2740 0.43016
339 -0.2661 0.30252
340 -0.2591 0.20318
341 -0.2120 -0.03419
342 -0.2051 -0.02935
343 -0.2024 -0.02699
344 -0.1969 -0.02199
345 -0.1956 -0.02081
346 -0.1926 -0.01815
347 -0.1637 -0.00283
348 -0.1621 -0.00248
349 -0.0424 -0.00000
350 -0.0036 -0.00000
351 0.0031 -0.00000
352 0.0268 -0.00000
353 0.0320 -0.00000
354 0.0568 -0.00000
355 0.0623 -0.00000
356 0.0713 -0.00000
357 0.2728 -0.00000
358 0.3801 -0.00000
359 0.3973 -0.00000
360 0.3979 -0.00000
361 0.4935 -0.00000
362 0.5366 -0.00000
363 0.5760 -0.00000
364 0.5933 -0.00000
365 0.6585 -0.00000
366 1.2151 0.00000
367 1.3308 0.00000
368 1.3391 0.00000
369 1.4361 0.00000
370 1.5008 0.00000
371 1.6005 0.00000
372 1.6498 0.00000
373 1.7037 0.00000
374 1.7063 0.00000
375 1.8084 0.00000
376 1.8826 0.00000
377 2.0307 0.00000
378 2.0395 0.00000
379 2.2077 0.00000
380 2.2242 0.00000
381 2.6507 0.00000
382 2.6870 0.00000
383 2.7199 0.00000
384 2.7432 0.00000
385 2.9371 0.00000
386 2.9888 0.00000
387 3.1262 0.00000
388 3.2504 0.00000
389 3.2539 0.00000
390 3.3120 0.00000
391 3.3522 0.00000
392 3.6962 0.00000
393 3.7730 0.00000
394 3.9104 0.00000
395 3.9282 0.00000
396 3.9858 0.00000
397 4.0265 0.00000
398 4.0570 0.00000
399 4.1728 0.00000
400 4.2072 0.00000
401 4.8154 0.00000
402 4.9242 0.00000
403 4.9799 0.00000
404 4.9893 0.00000
405 5.1769 0.00000
406 5.1906 0.00000
407 5.3104 0.00000
408 5.3449 0.00000
409 5.3866 0.00000
410 5.3987 0.00000
411 5.4277 0.00000
412 5.5203 0.00000
413 5.6173 0.00000
414 5.6718 0.00000
415 5.6922 0.00000
416 5.8015 0.00000
417 5.8525 0.00000
418 5.8664 0.00000
419 5.8978 0.00000
420 5.9196 0.00000
421 5.9242 0.00000
422 5.9383 0.00000
423 5.9563 0.00000
424 6.0058 0.00000
425 6.0215 0.00000
426 6.0474 0.00000
427 6.2345 0.00000
428 6.2981 0.00000
429 6.4352 0.00000
430 6.4644 0.00000
431 6.5176 0.00000
432 6.5599 0.00000
433 6.6317 0.00000
434 6.6696 0.00000
435 6.6949 0.00000
436 6.7129 0.00000
437 6.7381 0.00000
438 6.7735 0.00000
439 6.8036 0.00000
440 6.8635 0.00000
441 6.8988 0.00000
442 6.9886 0.00000
443 7.0390 0.00000
444 7.0700 0.00000
445 7.1399 0.00000
446 7.1706 0.00000
447 7.2383 0.00000
448 7.2852 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1797 1.00000
2 -21.5165 1.00000
3 -20.9807 1.00000
4 -20.5686 1.00000
5 -12.9113 1.00000
6 -9.8573 1.00000
7 -9.6406 1.00000
8 -9.2095 1.00000
9 -8.9610 1.00000
10 -8.3519 1.00000
11 -8.3507 1.00000
12 -8.2836 1.00000
13 -7.6677 1.00000
14 -7.5276 1.00000
15 -7.4605 1.00000
16 -7.4578 1.00000
17 -7.3347 1.00000
18 -7.1640 1.00000
19 -7.1311 1.00000
20 -7.1282 1.00000
21 -7.1256 1.00000
22 -7.1060 1.00000
23 -6.9475 1.00000
24 -6.9421 1.00000
25 -6.8890 1.00000
26 -6.8122 1.00000
27 -6.7874 1.00000
28 -6.7794 1.00000
29 -6.7454 1.00000
30 -6.7203 1.00000
31 -6.7197 1.00000
32 -6.6266 1.00000
33 -6.6124 1.00000
34 -6.5902 1.00000
35 -6.5132 1.00000
36 -6.5046 1.00000
37 -6.4991 1.00000
38 -6.4017 1.00000
39 -6.3898 1.00000
40 -6.3861 1.00000
41 -6.3666 1.00000
42 -6.3610 1.00000
43 -6.2960 1.00000
44 -6.2483 1.00000
45 -6.2400 1.00000
46 -6.2258 1.00000
47 -6.1838 1.00000
48 -6.1384 1.00000
49 -6.1099 1.00000
50 -6.0732 1.00000
51 -6.0703 1.00000
52 -6.0434 1.00000
53 -6.0348 1.00000
54 -6.0180 1.00000
55 -6.0038 1.00000
56 -5.9947 1.00000
57 -5.9903 1.00000
58 -5.9826 1.00000
59 -5.9808 1.00000
60 -5.9698 1.00000
61 -5.9678 1.00000
62 -5.9653 1.00000
63 -5.9170 1.00000
64 -5.8842 1.00000
65 -5.8518 1.00000
66 -5.8130 1.00000
67 -5.8043 1.00000
68 -5.7473 1.00000
69 -5.7155 1.00000
70 -5.7054 1.00000
71 -5.6358 1.00000
72 -5.6308 1.00000
73 -5.6196 1.00000
74 -5.6122 1.00000
75 -5.5625 1.00000
76 -5.5592 1.00000
77 -5.5074 1.00000
78 -5.4280 1.00000
79 -5.4107 1.00000
80 -5.3160 1.00000
81 -5.3047 1.00000
82 -5.2557 1.00000
83 -5.2497 1.00000
84 -5.2018 1.00000
85 -5.1982 1.00000
86 -5.1806 1.00000
87 -5.1036 1.00000
88 -5.0933 1.00000
89 -5.0801 1.00000
90 -5.0758 1.00000
91 -5.0409 1.00000
92 -5.0362 1.00000
93 -5.0041 1.00000
94 -4.9996 1.00000
95 -4.9792 1.00000
96 -4.9123 1.00000
97 -4.9069 1.00000
98 -4.8550 1.00000
99 -4.8437 1.00000
100 -4.8107 1.00000
101 -4.8033 1.00000
102 -4.7867 1.00000
103 -4.7730 1.00000
104 -4.7693 1.00000
105 -4.7426 1.00000
106 -4.7351 1.00000
107 -4.6764 1.00000
108 -4.6522 1.00000
109 -4.6495 1.00000
110 -4.6289 1.00000
111 -4.6189 1.00000
112 -4.5766 1.00000
113 -4.5747 1.00000
114 -4.5377 1.00000
115 -4.5338 1.00000
116 -4.4941 1.00000
117 -4.4258 1.00000
118 -4.3960 1.00000
119 -4.3943 1.00000
120 -4.3606 1.00000
121 -4.3472 1.00000
122 -4.2953 1.00000
123 -4.2671 1.00000
124 -4.2389 1.00000
125 -4.2039 1.00000
126 -4.1851 1.00000
127 -4.1798 1.00000
128 -4.1623 1.00000
129 -4.1562 1.00000
130 -4.1341 1.00000
131 -4.0837 1.00000
132 -4.0819 1.00000
133 -4.0777 1.00000
134 -4.0698 1.00000
135 -4.0479 1.00000
136 -4.0217 1.00000
137 -4.0130 1.00000
138 -4.0025 1.00000
139 -3.9941 1.00000
140 -3.9778 1.00000
141 -3.9673 1.00000
142 -3.9434 1.00000
143 -3.9090 1.00000
144 -3.8990 1.00000
145 -3.8635 1.00000
146 -3.7931 1.00000
147 -3.7910 1.00000
148 -3.7782 1.00000
149 -3.7754 1.00000
150 -3.7711 1.00000
151 -3.7673 1.00000
152 -3.7528 1.00000
153 -3.7361 1.00000
154 -3.6970 1.00000
155 -3.6953 1.00000
156 -3.6787 1.00000
157 -3.6593 1.00000
158 -3.6549 1.00000
159 -3.6259 1.00000
160 -3.6203 1.00000
161 -3.5911 1.00000
162 -3.5817 1.00000
163 -3.5726 1.00000
164 -3.5704 1.00000
165 -3.5675 1.00000
166 -3.5479 1.00000
167 -3.5340 1.00000
168 -3.5315 1.00000
169 -3.5106 1.00000
170 -3.4623 1.00000
171 -3.4522 1.00000
172 -3.4435 1.00000
173 -3.4362 1.00000
174 -3.4214 1.00000
175 -3.4105 1.00000
176 -3.4057 1.00000
177 -3.3968 1.00000
178 -3.3826 1.00000
179 -3.3718 1.00000
180 -3.3636 1.00000
181 -3.3174 1.00000
182 -3.2980 1.00000
183 -3.2892 1.00000
184 -3.2704 1.00000
185 -3.2543 1.00000
186 -3.2530 1.00000
187 -3.2429 1.00000
188 -3.2358 1.00000
189 -3.2136 1.00000
190 -3.2114 1.00000
191 -3.2072 1.00000
192 -3.1944 1.00000
193 -3.1901 1.00000
194 -3.1855 1.00000
195 -3.1791 1.00000
196 -3.1712 1.00000
197 -3.1504 1.00000
198 -3.1197 1.00000
199 -3.1029 1.00000
200 -3.0185 1.00000
201 -3.0104 1.00000
202 -2.9969 1.00000
203 -2.9298 1.00000
204 -2.9202 1.00000
205 -2.9139 1.00000
206 -2.8994 1.00000
207 -2.8936 1.00000
208 -2.8551 1.00000
209 -2.8009 1.00000
210 -2.7964 1.00000
211 -2.7889 1.00000
212 -2.7818 1.00000
213 -2.7544 1.00000
214 -2.6490 1.00000
215 -2.6338 1.00000
216 -2.6197 1.00000
217 -2.6148 1.00000
218 -2.6089 1.00000
219 -2.5747 1.00000
220 -2.5527 1.00000
221 -2.4867 1.00000
222 -2.4567 1.00000
223 -2.4534 1.00000
224 -2.4470 1.00000
225 -2.4442 1.00000
226 -2.4389 1.00000
227 -2.4363 1.00000
228 -2.4250 1.00000
229 -2.4175 1.00000
230 -2.4144 1.00000
231 -2.4007 1.00000
232 -2.3765 1.00000
233 -2.3636 1.00000
234 -2.3390 1.00000
235 -2.3348 1.00000
236 -2.3218 1.00000
237 -2.2910 1.00000
238 -2.2462 1.00000
239 -2.2403 1.00000
240 -2.2310 1.00000
241 -2.2175 1.00000
242 -2.1850 1.00000
243 -2.1691 1.00000
244 -2.1512 1.00000
245 -2.0746 1.00000
246 -2.0637 1.00000
247 -2.0402 1.00000
248 -2.0235 1.00000
249 -1.9922 1.00000
250 -1.9888 1.00000
251 -1.9834 1.00000
252 -1.9583 1.00000
253 -1.8864 1.00000
254 -1.8783 1.00000
255 -1.8614 1.00000
256 -1.8415 1.00000
257 -1.7831 1.00000
258 -1.7801 1.00000
259 -1.6934 1.00000
260 -1.6846 1.00000
261 -1.6808 1.00000
262 -1.6588 1.00000
263 -1.6470 1.00000
264 -1.6353 1.00000
265 -1.6302 1.00000
266 -1.5887 1.00000
267 -1.5661 1.00000
268 -1.5029 1.00000
269 -1.4873 1.00000
270 -1.4737 1.00000
271 -1.4666 1.00000
272 -1.4599 1.00000
273 -1.4537 1.00000
274 -1.4188 1.00000
275 -1.4112 1.00000
276 -1.3931 1.00000
277 -1.3860 1.00000
278 -1.3817 1.00000
279 -1.3760 1.00000
280 -1.3677 1.00000
281 -1.3468 1.00000
282 -1.3359 1.00000
283 -1.3277 1.00000
284 -1.2974 1.00000
285 -1.2803 1.00000
286 -1.2635 1.00000
287 -1.2526 1.00000
288 -1.2322 1.00000
289 -1.2021 1.00000
290 -1.1774 1.00000
291 -1.1691 1.00000
292 -1.1322 1.00000
293 -1.1180 1.00000
294 -1.1108 1.00000
295 -1.1083 1.00000
296 -1.0993 1.00000
297 -1.0762 1.00000
298 -0.9524 1.00000
299 -0.9482 1.00000
300 -0.9228 1.00000
301 -0.9047 1.00000
302 -0.8935 1.00000
303 -0.8894 1.00000
304 -0.8482 1.00000
305 -0.8429 1.00000
306 -0.8208 1.00000
307 -0.7843 1.00000
308 -0.7727 1.00000
309 -0.7568 1.00000
310 -0.7293 1.00000
311 -0.7107 1.00000
312 -0.7067 1.00000
313 -0.6822 1.00000
314 -0.6573 1.00000
315 -0.6449 1.00000
316 -0.6389 1.00000
317 -0.5979 1.00000
318 -0.5912 1.00000
319 -0.5833 1.00000
320 -0.5753 1.00000
321 -0.5321 1.00000
322 -0.5188 1.00000
323 -0.4909 1.00000
324 -0.4881 1.00000
325 -0.4688 1.00000
326 -0.4645 1.00000
327 -0.4612 1.00000
328 -0.4466 1.00001
329 -0.4428 1.00002
330 -0.4126 1.00047
331 -0.4074 1.00078
332 -0.3982 1.00178
333 -0.3950 1.00232
334 -0.3804 1.00688
335 -0.3769 1.00861
336 -0.3380 1.03535
337 -0.2809 0.54768
338 -0.2673 0.32264
339 -0.2593 0.20495
340 -0.2553 0.15553
341 -0.2084 -0.03201
342 -0.2050 -0.02931
343 -0.1961 -0.02124
344 -0.1954 -0.02056
345 -0.1915 -0.01716
346 -0.1888 -0.01494
347 -0.1638 -0.00286
348 -0.1617 -0.00241
349 -0.0339 -0.00000
350 -0.0093 -0.00000
351 -0.0022 -0.00000
352 0.0205 -0.00000
353 0.0280 -0.00000
354 0.0516 -0.00000
355 0.0570 -0.00000
356 0.0699 -0.00000
357 0.2690 -0.00000
358 0.3822 -0.00000
359 0.3953 -0.00000
360 0.3983 -0.00000
361 0.4877 -0.00000
362 0.5362 -0.00000
363 0.5753 -0.00000
364 0.5899 -0.00000
365 0.6570 -0.00000
366 1.2106 0.00000
367 1.3334 0.00000
368 1.3427 0.00000
369 1.4265 0.00000
370 1.4908 0.00000
371 1.5998 0.00000
372 1.6571 0.00000
373 1.7031 0.00000
374 1.7071 0.00000
375 1.8155 0.00000
376 1.8892 0.00000
377 2.0286 0.00000
378 2.0362 0.00000
379 2.2110 0.00000
380 2.2204 0.00000
381 2.6433 0.00000
382 2.7009 0.00000
383 2.7170 0.00000
384 2.7457 0.00000
385 2.9034 0.00000
386 2.9788 0.00000
387 3.1785 0.00000
388 3.2515 0.00000
389 3.2590 0.00000
390 3.2853 0.00000
391 3.3303 0.00000
392 3.7187 0.00000
393 3.7614 0.00000
394 3.8947 0.00000
395 3.9281 0.00000
396 3.9692 0.00000
397 4.0278 0.00000
398 4.0376 0.00000
399 4.1753 0.00000
400 4.2141 0.00000
401 4.8412 0.00000
402 4.9303 0.00000
403 4.9849 0.00000
404 4.9897 0.00000
405 5.1643 0.00000
406 5.2116 0.00000
407 5.3124 0.00000
408 5.3652 0.00000
409 5.3790 0.00000
410 5.4109 0.00000
411 5.4408 0.00000
412 5.4672 0.00000
413 5.6417 0.00000
414 5.6786 0.00000
415 5.7219 0.00000
416 5.7710 0.00000
417 5.8532 0.00000
418 5.8764 0.00000
419 5.9006 0.00000
420 5.9171 0.00000
421 5.9241 0.00000
422 5.9369 0.00000
423 5.9477 0.00000
424 5.9908 0.00000
425 6.0394 0.00000
426 6.0679 0.00000
427 6.1295 0.00000
428 6.3184 0.00000
429 6.4323 0.00000
430 6.4788 0.00000
431 6.5051 0.00000
432 6.5726 0.00000
433 6.6504 0.00000
434 6.6707 0.00000
435 6.7039 0.00000
436 6.7136 0.00000
437 6.7485 0.00000
438 6.7756 0.00000
439 6.7904 0.00000
440 6.8614 0.00000
441 6.8798 0.00000
442 6.9074 0.00000
443 6.9895 0.00000
444 7.0524 0.00000
445 7.0924 0.00000
446 7.2081 0.00000
447 7.2339 0.00000
448 7.2914 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1797 1.00000
2 -21.5166 1.00000
3 -20.9808 1.00000
4 -20.5687 1.00000
5 -12.9113 1.00000
6 -9.8562 1.00000
7 -9.2193 1.00000
8 -9.1846 1.00000
9 -9.1719 1.00000
10 -9.1633 1.00000
11 -7.8705 1.00000
12 -7.8334 1.00000
13 -7.8256 1.00000
14 -7.5234 1.00000
15 -7.4805 1.00000
16 -7.4771 1.00000
17 -7.4713 1.00000
18 -7.0162 1.00000
19 -7.0078 1.00000
20 -7.0061 1.00000
21 -7.0041 1.00000
22 -6.9991 1.00000
23 -6.9958 1.00000
24 -6.8430 1.00000
25 -6.7484 1.00000
26 -6.7171 1.00000
27 -6.7126 1.00000
28 -6.7041 1.00000
29 -6.6990 1.00000
30 -6.6946 1.00000
31 -6.6455 1.00000
32 -6.6428 1.00000
33 -6.6413 1.00000
34 -6.6369 1.00000
35 -6.6355 1.00000
36 -6.6318 1.00000
37 -6.5161 1.00000
38 -6.4978 1.00000
39 -6.4935 1.00000
40 -6.4884 1.00000
41 -6.4873 1.00000
42 -6.4854 1.00000
43 -6.4465 1.00000
44 -6.4417 1.00000
45 -6.4360 1.00000
46 -6.2369 1.00000
47 -6.2010 1.00000
48 -6.1960 1.00000
49 -6.1930 1.00000
50 -6.1898 1.00000
51 -6.1876 1.00000
52 -6.1564 1.00000
53 -6.0737 1.00000
54 -6.0693 1.00000
55 -6.0640 1.00000
56 -6.0006 1.00000
57 -5.9933 1.00000
58 -5.9908 1.00000
59 -5.9891 1.00000
60 -5.9864 1.00000
61 -5.9280 1.00000
62 -5.7183 1.00000
63 -5.7148 1.00000
64 -5.7005 1.00000
65 -5.6919 1.00000
66 -5.6898 1.00000
67 -5.6867 1.00000
68 -5.6857 1.00000
69 -5.6828 1.00000
70 -5.6716 1.00000
71 -5.6552 1.00000
72 -5.6490 1.00000
73 -5.6426 1.00000
74 -5.5573 1.00000
75 -5.5538 1.00000
76 -5.5494 1.00000
77 -5.5472 1.00000
78 -5.5434 1.00000
79 -5.5429 1.00000
80 -5.4939 1.00000
81 -5.4234 1.00000
82 -5.4175 1.00000
83 -5.4014 1.00000
84 -5.2121 1.00000
85 -5.2019 1.00000
86 -5.1987 1.00000
87 -5.0962 1.00000
88 -5.0752 1.00000
89 -5.0714 1.00000
90 -5.0692 1.00000
91 -5.0659 1.00000
92 -5.0599 1.00000
93 -5.0506 1.00000
94 -5.0434 1.00000
95 -5.0405 1.00000
96 -5.0338 1.00000
97 -5.0249 1.00000
98 -4.9272 1.00000
99 -4.9243 1.00000
100 -4.9225 1.00000
101 -4.8232 1.00000
102 -4.7546 1.00000
103 -4.7353 1.00000
104 -4.7324 1.00000
105 -4.7278 1.00000
106 -4.7241 1.00000
107 -4.7140 1.00000
108 -4.7093 1.00000
109 -4.6631 1.00000
110 -4.5929 1.00000
111 -4.5804 1.00000
112 -4.5773 1.00000
113 -4.4638 1.00000
114 -4.4525 1.00000
115 -4.4496 1.00000
116 -4.3885 1.00000
117 -4.3552 1.00000
118 -4.3529 1.00000
119 -4.3489 1.00000
120 -4.3445 1.00000
121 -4.3419 1.00000
122 -4.3384 1.00000
123 -4.3321 1.00000
124 -4.3296 1.00000
125 -4.3249 1.00000
126 -4.3221 1.00000
127 -4.3041 1.00000
128 -4.2113 1.00000
129 -4.0611 1.00000
130 -4.0528 1.00000
131 -4.0468 1.00000
132 -4.0242 1.00000
133 -4.0170 1.00000
134 -4.0147 1.00000
135 -4.0124 1.00000
136 -3.9983 1.00000
137 -3.9685 1.00000
138 -3.9613 1.00000
139 -3.9456 1.00000
140 -3.8903 1.00000
141 -3.8845 1.00000
142 -3.8699 1.00000
143 -3.8675 1.00000
144 -3.8655 1.00000
145 -3.8546 1.00000
146 -3.7834 1.00000
147 -3.7801 1.00000
148 -3.7764 1.00000
149 -3.7736 1.00000
150 -3.7698 1.00000
151 -3.7654 1.00000
152 -3.7604 1.00000
153 -3.7533 1.00000
154 -3.7411 1.00000
155 -3.7325 1.00000
156 -3.7073 1.00000
157 -3.6960 1.00000
158 -3.6947 1.00000
159 -3.6879 1.00000
160 -3.6760 1.00000
161 -3.6644 1.00000
162 -3.6283 1.00000
163 -3.6256 1.00000
164 -3.6117 1.00000
165 -3.5642 1.00000
166 -3.5585 1.00000
167 -3.5385 1.00000
168 -3.4912 1.00000
169 -3.4887 1.00000
170 -3.4834 1.00000
171 -3.4787 1.00000
172 -3.4750 1.00000
173 -3.4738 1.00000
174 -3.4724 1.00000
175 -3.4659 1.00000
176 -3.4541 1.00000
177 -3.4374 1.00000
178 -3.4286 1.00000
179 -3.4238 1.00000
180 -3.3959 1.00000
181 -3.3947 1.00000
182 -3.3866 1.00000
183 -3.3414 1.00000
184 -3.3359 1.00000
185 -3.3254 1.00000
186 -3.3094 1.00000
187 -3.3034 1.00000
188 -3.2937 1.00000
189 -3.2494 1.00000
190 -3.2347 1.00000
191 -3.2190 1.00000
192 -3.1693 1.00000
193 -3.1590 1.00000
194 -3.1577 1.00000
195 -3.1531 1.00000
196 -3.1378 1.00000
197 -3.0541 1.00000
198 -3.0501 1.00000
199 -3.0370 1.00000
200 -3.0358 1.00000
201 -3.0253 1.00000
202 -3.0010 1.00000
203 -2.9728 1.00000
204 -2.9626 1.00000
205 -2.9246 1.00000
206 -2.8850 1.00000
207 -2.8589 1.00000
208 -2.8554 1.00000
209 -2.7637 1.00000
210 -2.7427 1.00000
211 -2.7387 1.00000
212 -2.5845 1.00000
213 -2.5098 1.00000
214 -2.4952 1.00000
215 -2.4801 1.00000
216 -2.4404 1.00000
217 -2.4019 1.00000
218 -2.3986 1.00000
219 -2.3974 1.00000
220 -2.3945 1.00000
221 -2.3904 1.00000
222 -2.3759 1.00000
223 -2.3655 1.00000
224 -2.3569 1.00000
225 -2.3538 1.00000
226 -2.3110 1.00000
227 -2.3024 1.00000
228 -2.2977 1.00000
229 -2.2863 1.00000
230 -2.2571 1.00000
231 -2.2482 1.00000
232 -2.2445 1.00000
233 -2.2377 1.00000
234 -2.2373 1.00000
235 -2.2295 1.00000
236 -2.2182 1.00000
237 -2.2145 1.00000
238 -2.2091 1.00000
239 -2.1319 1.00000
240 -2.1247 1.00000
241 -2.1187 1.00000
242 -2.1156 1.00000
243 -2.1051 1.00000
244 -2.1032 1.00000
245 -2.0904 1.00000
246 -2.0661 1.00000
247 -2.0033 1.00000
248 -1.9841 1.00000
249 -1.9809 1.00000
250 -1.9745 1.00000
251 -1.9724 1.00000
252 -1.9671 1.00000
253 -1.9546 1.00000
254 -1.9457 1.00000
255 -1.9376 1.00000
256 -1.9283 1.00000
257 -1.9159 1.00000
258 -1.8862 1.00000
259 -1.8818 1.00000
260 -1.8766 1.00000
261 -1.8249 1.00000
262 -1.6535 1.00000
263 -1.6440 1.00000
264 -1.5803 1.00000
265 -1.5426 1.00000
266 -1.5309 1.00000
267 -1.5183 1.00000
268 -1.4826 1.00000
269 -1.4768 1.00000
270 -1.4744 1.00000
271 -1.4696 1.00000
272 -1.4685 1.00000
273 -1.4422 1.00000
274 -1.3730 1.00000
275 -1.3689 1.00000
276 -1.3480 1.00000
277 -1.2666 1.00000
278 -1.2643 1.00000
279 -1.2614 1.00000
280 -1.2565 1.00000
281 -1.2547 1.00000
282 -1.2510 1.00000
283 -1.2360 1.00000
284 -1.2311 1.00000
285 -1.1991 1.00000
286 -1.1358 1.00000
287 -1.1216 1.00000
288 -1.1127 1.00000
289 -1.1062 1.00000
290 -1.1012 1.00000
291 -1.0995 1.00000
292 -1.0948 1.00000
293 -1.0913 1.00000
294 -1.0886 1.00000
295 -1.0860 1.00000
296 -1.0775 1.00000
297 -1.0596 1.00000
298 -1.0569 1.00000
299 -1.0513 1.00000
300 -1.0393 1.00000
301 -0.9940 1.00000
302 -0.9876 1.00000
303 -0.9512 1.00000
304 -0.8757 1.00000
305 -0.8090 1.00000
306 -0.8068 1.00000
307 -0.7999 1.00000
308 -0.7923 1.00000
309 -0.7863 1.00000
310 -0.7666 1.00000
311 -0.6899 1.00000
312 -0.6880 1.00000
313 -0.6832 1.00000
314 -0.6190 1.00000
315 -0.6136 1.00000
316 -0.6080 1.00000
317 -0.6066 1.00000
318 -0.6023 1.00000
319 -0.5855 1.00000
320 -0.5770 1.00000
321 -0.5696 1.00000
322 -0.5647 1.00000
323 -0.5170 1.00000
324 -0.5096 1.00000
325 -0.5061 1.00000
326 -0.5050 1.00000
327 -0.4986 1.00000
328 -0.4982 1.00000
329 -0.4651 1.00000
330 -0.4606 1.00000
331 -0.4550 1.00000
332 -0.4506 1.00001
333 -0.4481 1.00001
334 -0.4445 1.00001
335 -0.4396 1.00002
336 -0.4379 1.00003
337 -0.4326 1.00006
338 -0.4307 1.00007
339 -0.4263 1.00011
340 -0.4129 1.00046
341 -0.3981 1.00179
342 -0.3955 1.00222
343 -0.3099 0.93544
344 -0.1686 -0.00412
345 -0.1624 -0.00256
346 -0.1599 -0.00207
347 -0.1560 -0.00149
348 -0.1502 -0.00089
349 -0.1392 -0.00031
350 -0.1132 -0.00002
351 -0.1107 -0.00001
352 -0.1041 -0.00000
353 0.1697 -0.00000
354 0.1746 -0.00000
355 0.1830 -0.00000
356 0.1849 -0.00000
357 0.1872 -0.00000
358 0.1925 -0.00000
359 0.4000 -0.00000
360 0.4060 -0.00000
361 0.4123 -0.00000
362 0.4142 -0.00000
363 0.4177 -0.00000
364 0.4204 -0.00000
365 0.5201 -0.00000
366 0.5361 -0.00000
367 0.5830 -0.00000
368 0.9449 -0.00000
369 0.9651 -0.00000
370 1.0432 -0.00000
371 1.4170 0.00000
372 1.4366 0.00000
373 1.4573 0.00000
374 1.4657 0.00000
375 1.4804 0.00000
376 1.5720 0.00000
377 2.4787 0.00000
378 2.5105 0.00000
379 2.5582 0.00000
380 2.6052 0.00000
381 2.6410 0.00000
382 2.7134 0.00000
383 3.0101 0.00000
384 3.0242 0.00000
385 3.0317 0.00000
386 3.1637 0.00000
387 3.4954 0.00000
388 3.5029 0.00000
389 3.5119 0.00000
390 3.6974 0.00000
391 3.7441 0.00000
392 3.7517 0.00000
393 3.7580 0.00000
394 3.7729 0.00000
395 3.8201 0.00000
396 3.9603 0.00000
397 3.9717 0.00000
398 4.0050 0.00000
399 4.3674 0.00000
400 4.3721 0.00000
401 4.4007 0.00000
402 4.6224 0.00000
403 4.6695 0.00000
404 4.6773 0.00000
405 4.8432 0.00000
406 4.9315 0.00000
407 5.2132 0.00000
408 5.3109 0.00000
409 5.3354 0.00000
410 5.4328 0.00000
411 5.4730 0.00000
412 5.5007 0.00000
413 5.6887 0.00000
414 5.7232 0.00000
415 5.7378 0.00000
416 5.7715 0.00000
417 5.8035 0.00000
418 5.8288 0.00000
419 5.9064 0.00000
420 5.9366 0.00000
421 5.9788 0.00000
422 6.0012 0.00000
423 6.1457 0.00000
424 6.2994 0.00000
425 6.3128 0.00000
426 6.3257 0.00000
427 6.3719 0.00000
428 6.3932 0.00000
429 6.4152 0.00000
430 6.4303 0.00000
431 6.4445 0.00000
432 6.4929 0.00000
433 6.5775 0.00000
434 6.5807 0.00000
435 6.6244 0.00000
436 6.6602 0.00000
437 6.7212 0.00000
438 6.8429 0.00000
439 6.8797 0.00000
440 6.9362 0.00000
441 6.9524 0.00000
442 7.0010 0.00000
443 7.3005 0.00000
444 7.3767 0.00000
445 7.4313 0.00000
446 7.4874 0.00000
447 7.6313 0.00000
448 7.6787 0.00000
Fermi energy: -0.2780978538
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1798 1.00000
2 -21.5165 1.00000
3 -20.9808 1.00000
4 -20.5686 1.00000
5 -12.9114 1.00000
6 -9.8950 1.00000
7 -9.8461 1.00000
8 -9.2087 1.00000
9 -8.5229 1.00000
10 -8.0556 1.00000
11 -8.0495 1.00000
12 -8.0462 1.00000
13 -8.0421 1.00000
14 -8.0406 1.00000
15 -8.0382 1.00000
16 -7.5796 1.00000
17 -7.3810 1.00000
18 -7.3517 1.00000
19 -7.1189 1.00000
20 -7.1163 1.00000
21 -7.1124 1.00000
22 -7.0079 1.00000
23 -6.9733 1.00000
24 -6.9720 1.00000
25 -6.9673 1.00000
26 -6.9544 1.00000
27 -6.9516 1.00000
28 -6.9473 1.00000
29 -6.9463 1.00000
30 -6.9403 1.00000
31 -6.7854 1.00000
32 -6.5185 1.00000
33 -6.5114 1.00000
34 -6.5097 1.00000
35 -6.3833 1.00000
36 -6.2107 1.00000
37 -6.2100 1.00000
38 -6.2065 1.00000
39 -6.2057 1.00000
40 -6.2031 1.00000
41 -6.2022 1.00000
42 -6.1991 1.00000
43 -6.1978 1.00000
44 -6.1970 1.00000
45 -6.1950 1.00000
46 -6.1938 1.00000
47 -6.1927 1.00000
48 -6.1905 1.00000
49 -6.1877 1.00000
50 -6.1213 1.00000
51 -6.0995 1.00000
52 -6.0980 1.00000
53 -6.0547 1.00000
54 -6.0462 1.00000
55 -6.0423 1.00000
56 -6.0369 1.00000
57 -6.0364 1.00000
58 -6.0340 1.00000
59 -6.0158 1.00000
60 -5.8532 1.00000
61 -5.8456 1.00000
62 -5.8422 1.00000
63 -5.8401 1.00000
64 -5.8319 1.00000
65 -5.7687 1.00000
66 -5.7228 1.00000
67 -5.7194 1.00000
68 -5.7190 1.00000
69 -5.7157 1.00000
70 -5.7127 1.00000
71 -5.7125 1.00000
72 -5.5081 1.00000
73 -5.3766 1.00000
74 -5.3699 1.00000
75 -5.3686 1.00000
76 -5.3647 1.00000
77 -5.3638 1.00000
78 -5.3537 1.00000
79 -5.2795 1.00000
80 -5.2664 1.00000
81 -5.2466 1.00000
82 -5.2280 1.00000
83 -5.2093 1.00000
84 -5.2072 1.00000
85 -5.2039 1.00000
86 -5.1999 1.00000
87 -5.1972 1.00000
88 -5.1690 1.00000
89 -5.1663 1.00000
90 -5.1656 1.00000
91 -5.1615 1.00000
92 -5.1577 1.00000
93 -5.1495 1.00000
94 -4.7961 1.00000
95 -4.7735 1.00000
96 -4.7633 1.00000
97 -4.7497 1.00000
98 -4.7474 1.00000
99 -4.7436 1.00000
100 -4.7231 1.00000
101 -4.7051 1.00000
102 -4.7019 1.00000
103 -4.6999 1.00000
104 -4.6969 1.00000
105 -4.6938 1.00000
106 -4.6916 1.00000
107 -4.6912 1.00000
108 -4.6902 1.00000
109 -4.6880 1.00000
110 -4.6841 1.00000
111 -4.6688 1.00000
112 -4.6387 1.00000
113 -4.5775 1.00000
114 -4.5643 1.00000
115 -4.5610 1.00000
116 -4.5599 1.00000
117 -4.5580 1.00000
118 -4.5522 1.00000
119 -4.3647 1.00000
120 -4.2789 1.00000
121 -4.2773 1.00000
122 -4.2687 1.00000
123 -4.2648 1.00000
124 -4.2613 1.00000
125 -4.2598 1.00000
126 -4.2552 1.00000
127 -4.2480 1.00000
128 -4.1888 1.00000
129 -4.1839 1.00000
130 -4.1710 1.00000
131 -4.1568 1.00000
132 -4.1361 1.00000
133 -4.1185 1.00000
134 -4.1124 1.00000
135 -4.1091 1.00000
136 -4.1055 1.00000
137 -4.1039 1.00000
138 -4.0458 1.00000
139 -3.9707 1.00000
140 -3.9652 1.00000
141 -3.9620 1.00000
142 -3.9616 1.00000
143 -3.9575 1.00000
144 -3.9520 1.00000
145 -3.9483 1.00000
146 -3.9457 1.00000
147 -3.9185 1.00000
148 -3.8366 1.00000
149 -3.8353 1.00000
150 -3.7580 1.00000
151 -3.7342 1.00000
152 -3.7320 1.00000
153 -3.7298 1.00000
154 -3.7245 1.00000
155 -3.7198 1.00000
156 -3.7091 1.00000
157 -3.6482 1.00000
158 -3.6380 1.00000
159 -3.6378 1.00000
160 -3.4893 1.00000
161 -3.4797 1.00000
162 -3.4766 1.00000
163 -3.4729 1.00000
164 -3.4712 1.00000
165 -3.4687 1.00000
166 -3.4060 1.00000
167 -3.3770 1.00000
168 -3.3735 1.00000
169 -3.3668 1.00000
170 -3.3635 1.00000
171 -3.3616 1.00000
172 -3.3499 1.00000
173 -3.3333 1.00000
174 -3.3081 1.00000
175 -3.3064 1.00000
176 -3.3005 1.00000
177 -3.2918 1.00000
178 -3.2878 1.00000
179 -3.2856 1.00000
180 -3.2836 1.00000
181 -3.2796 1.00000
182 -3.2784 1.00000
183 -3.2769 1.00000
184 -3.2746 1.00000
185 -3.2713 1.00000
186 -3.2699 1.00000
187 -3.2673 1.00000
188 -3.2669 1.00000
189 -3.2656 1.00000
190 -3.2611 1.00000
191 -3.2577 1.00000
192 -3.2541 1.00000
193 -3.2450 1.00000
194 -3.2159 1.00000
195 -3.1556 1.00000
196 -3.1452 1.00000
197 -3.1428 1.00000
198 -3.1352 1.00000
199 -3.1329 1.00000
200 -3.1207 1.00000
201 -3.0914 1.00000
202 -3.0863 1.00000
203 -3.0776 1.00000
204 -3.0749 1.00000
205 -3.0651 1.00000
206 -3.0487 1.00000
207 -3.0150 1.00000
208 -2.9923 1.00000
209 -2.9851 1.00000
210 -2.9773 1.00000
211 -2.9646 1.00000
212 -2.9615 1.00000
213 -2.9550 1.00000
214 -2.9471 1.00000
215 -2.9302 1.00000
216 -2.7768 1.00000
217 -2.5802 1.00000
218 -2.5769 1.00000
219 -2.5743 1.00000
220 -2.5712 1.00000
221 -2.5654 1.00000
222 -2.5631 1.00000
223 -2.5575 1.00000
224 -2.5112 1.00000
225 -2.5080 1.00000
226 -2.5048 1.00000
227 -2.4999 1.00000
228 -2.4970 1.00000
229 -2.4925 1.00000
230 -2.4486 1.00000
231 -2.4457 1.00000
232 -2.4392 1.00000
233 -2.3989 1.00000
234 -2.3809 1.00000
235 -2.3762 1.00000
236 -2.3106 1.00000
237 -2.3058 1.00000
238 -2.3028 1.00000
239 -2.2950 1.00000
240 -2.2919 1.00000
241 -2.2895 1.00000
242 -2.2828 1.00000
243 -2.2155 1.00000
244 -2.2105 1.00000
245 -2.2071 1.00000
246 -2.2020 1.00000
247 -2.1642 1.00000
248 -2.0761 1.00000
249 -1.9347 1.00000
250 -1.9194 1.00000
251 -1.9175 1.00000
252 -1.9057 1.00000
253 -1.9018 1.00000
254 -1.8987 1.00000
255 -1.8715 1.00000
256 -1.8506 1.00000
257 -1.8439 1.00000
258 -1.8335 1.00000
259 -1.8289 1.00000
260 -1.8209 1.00000
261 -1.8196 1.00000
262 -1.8191 1.00000
263 -1.7974 1.00000
264 -1.7966 1.00000
265 -1.7944 1.00000
266 -1.7909 1.00000
267 -1.7887 1.00000
268 -1.7791 1.00000
269 -1.6322 1.00000
270 -1.6218 1.00000
271 -1.6187 1.00000
272 -1.6120 1.00000
273 -1.6026 1.00000
274 -1.5981 1.00000
275 -1.5677 1.00000
276 -1.5571 1.00000
277 -1.5527 1.00000
278 -1.5505 1.00000
279 -1.5395 1.00000
280 -1.5188 1.00000
281 -1.5078 1.00000
282 -1.5039 1.00000
283 -1.4962 1.00000
284 -1.4913 1.00000
285 -1.4811 1.00000
286 -1.4697 1.00000
287 -1.4591 1.00000
288 -1.3522 1.00000
289 -1.3425 1.00000
290 -1.3390 1.00000
291 -1.3325 1.00000
292 -1.3305 1.00000
293 -1.3273 1.00000
294 -1.3056 1.00000
295 -1.2317 1.00000
296 -1.2252 1.00000
297 -1.2190 1.00000
298 -1.0531 1.00000
299 -1.0306 1.00000
300 -1.0126 1.00000
301 -0.8289 1.00000
302 -0.8228 1.00000
303 -0.8172 1.00000
304 -0.8133 1.00000
305 -0.8109 1.00000
306 -0.8061 1.00000
307 -0.7523 1.00000
308 -0.7486 1.00000
309 -0.6770 1.00000
310 -0.6359 1.00000
311 -0.6168 1.00000
312 -0.6121 1.00000
313 -0.6095 1.00000
314 -0.5960 1.00000
315 -0.5503 1.00000
316 -0.4998 1.00000
317 -0.4917 1.00000
318 -0.4432 1.00002
319 -0.4134 1.00044
320 -0.4087 1.00069
321 -0.4056 1.00092
322 -0.3079 0.91812
323 -0.2912 0.71325
324 -0.2492 0.09000
325 -0.2476 0.07575
326 -0.2451 0.05514
327 -0.2383 0.01106
328 -0.2365 0.00231
329 -0.2361 0.00024
330 -0.2354 -0.00262
331 -0.2305 -0.01935
332 -0.2282 -0.02483
333 -0.2258 -0.02922
334 -0.2230 -0.03273
335 -0.2119 -0.03411
336 -0.1821 -0.01024
337 -0.1816 -0.00993
338 -0.1767 -0.00731
339 -0.0365 -0.00000
340 -0.0282 -0.00000
341 -0.0056 -0.00000
342 -0.0040 -0.00000
343 0.0007 -0.00000
344 0.0018 -0.00000
345 0.0034 -0.00000
346 0.0108 -0.00000
347 0.0174 -0.00000
348 0.0197 -0.00000
349 0.0249 -0.00000
350 0.0257 -0.00000
351 0.0297 -0.00000
352 0.0326 -0.00000
353 0.1317 -0.00000
354 0.3021 -0.00000
355 0.3041 -0.00000
356 0.3105 -0.00000
357 0.3335 -0.00000
358 0.3339 -0.00000
359 0.3363 -0.00000
360 0.4069 -0.00000
361 0.6589 -0.00000
362 0.6730 -0.00000
363 0.7265 -0.00000
364 1.7844 0.00000
365 1.7861 0.00000
366 1.7887 0.00000
367 1.7894 0.00000
368 1.7902 0.00000
369 1.7916 0.00000
370 2.0149 0.00000
371 2.0478 0.00000
372 2.1043 0.00000
373 2.1078 0.00000
374 2.1188 0.00000
375 2.1196 0.00000
376 2.1296 0.00000
377 2.1494 0.00000
378 2.2219 0.00000
379 2.3097 0.00000
380 2.3186 0.00000
381 2.3219 0.00000
382 2.3287 0.00000
383 2.3330 0.00000
384 2.4033 0.00000
385 2.4561 0.00000
386 2.4601 0.00000
387 2.4768 0.00000
388 2.7903 0.00000
389 2.7975 0.00000
390 2.8145 0.00000
391 3.1088 0.00000
392 3.4109 0.00000
393 3.4280 0.00000
394 3.4364 0.00000
395 3.4662 0.00000
396 3.4757 0.00000
397 3.5574 0.00000
398 4.3044 0.00000
399 4.3787 0.00000
400 4.4073 0.00000
401 4.4447 0.00000
402 4.4511 0.00000
403 4.4706 0.00000
404 4.8473 0.00000
405 4.9371 0.00000
406 5.1967 0.00000
407 5.2377 0.00000
408 5.2810 0.00000
409 5.3030 0.00000
410 5.3347 0.00000
411 5.3508 0.00000
412 5.3784 0.00000
413 5.5241 0.00000
414 5.6362 0.00000
415 5.7149 0.00000
416 5.7528 0.00000
417 5.7910 0.00000
418 5.8409 0.00000
419 5.8623 0.00000
420 5.8909 0.00000
421 5.9596 0.00000
422 6.1839 0.00000
423 6.2803 0.00000
424 6.3165 0.00000
425 6.3516 0.00000
426 6.3966 0.00000
427 6.4255 0.00000
428 6.4648 0.00000
429 6.4892 0.00000
430 6.5509 0.00000
431 6.7247 0.00000
432 6.7853 0.00000
433 6.8668 0.00000
434 6.8975 0.00000
435 6.9356 0.00000
436 7.0542 0.00000
437 7.0972 0.00000
438 7.1017 0.00000
439 7.1399 0.00000
440 7.2841 0.00000
441 7.3475 0.00000
442 7.3665 0.00000
443 7.4037 0.00000
444 7.4167 0.00000
445 7.4433 0.00000
446 7.5237 0.00000
447 7.5570 0.00000
448 7.5765 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1796 1.00000
2 -21.5165 1.00000
3 -20.9807 1.00000
4 -20.5686 1.00000
5 -12.9113 1.00000
6 -9.8570 1.00000
7 -9.6406 1.00000
8 -9.2090 1.00000
9 -8.9618 1.00000
10 -8.3534 1.00000
11 -8.3489 1.00000
12 -8.2838 1.00000
13 -7.6646 1.00000
14 -7.5358 1.00000
15 -7.4613 1.00000
16 -7.4589 1.00000
17 -7.3330 1.00000
18 -7.1645 1.00000
19 -7.1300 1.00000
20 -7.1254 1.00000
21 -7.1123 1.00000
22 -7.1073 1.00000
23 -6.9463 1.00000
24 -6.9437 1.00000
25 -6.8906 1.00000
26 -6.8231 1.00000
27 -6.7871 1.00000
28 -6.7787 1.00000
29 -6.7457 1.00000
30 -6.7217 1.00000
31 -6.7206 1.00000
32 -6.6190 1.00000
33 -6.6124 1.00000
34 -6.5936 1.00000
35 -6.5132 1.00000
36 -6.5059 1.00000
37 -6.4989 1.00000
38 -6.4050 1.00000
39 -6.3882 1.00000
40 -6.3872 1.00000
41 -6.3675 1.00000
42 -6.3581 1.00000
43 -6.3078 1.00000
44 -6.2506 1.00000
45 -6.2427 1.00000
46 -6.2161 1.00000
47 -6.1632 1.00000
48 -6.1379 1.00000
49 -6.0989 1.00000
50 -6.0761 1.00000
51 -6.0738 1.00000
52 -6.0448 1.00000
53 -6.0378 1.00000
54 -6.0184 1.00000
55 -6.0143 1.00000
56 -5.9975 1.00000
57 -5.9839 1.00000
58 -5.9825 1.00000
59 -5.9787 1.00000
60 -5.9702 1.00000
61 -5.9685 1.00000
62 -5.9670 1.00000
63 -5.8943 1.00000
64 -5.8841 1.00000
65 -5.8696 1.00000
66 -5.8151 1.00000
67 -5.8091 1.00000
68 -5.7381 1.00000
69 -5.7203 1.00000
70 -5.7035 1.00000
71 -5.6397 1.00000
72 -5.6320 1.00000
73 -5.6194 1.00000
74 -5.6161 1.00000
75 -5.5596 1.00000
76 -5.5560 1.00000
77 -5.5078 1.00000
78 -5.4289 1.00000
79 -5.4191 1.00000
80 -5.3167 1.00000
81 -5.3106 1.00000
82 -5.2560 1.00000
83 -5.2496 1.00000
84 -5.2090 1.00000
85 -5.1898 1.00000
86 -5.1793 1.00000
87 -5.1029 1.00000
88 -5.0969 1.00000
89 -5.0795 1.00000
90 -5.0754 1.00000
91 -5.0421 1.00000
92 -5.0320 1.00000
93 -5.0146 1.00000
94 -4.9978 1.00000
95 -4.9672 1.00000
96 -4.9155 1.00000
97 -4.9073 1.00000
98 -4.8588 1.00000
99 -4.8468 1.00000
100 -4.8083 1.00000
101 -4.8030 1.00000
102 -4.7909 1.00000
103 -4.7785 1.00000
104 -4.7679 1.00000
105 -4.7295 1.00000
106 -4.7270 1.00000
107 -4.6948 1.00000
108 -4.6532 1.00000
109 -4.6485 1.00000
110 -4.6167 1.00000
111 -4.6056 1.00000
112 -4.5870 1.00000
113 -4.5793 1.00000
114 -4.5391 1.00000
115 -4.5330 1.00000
116 -4.4972 1.00000
117 -4.4067 1.00000
118 -4.3943 1.00000
119 -4.3837 1.00000
120 -4.3614 1.00000
121 -4.3505 1.00000
122 -4.3128 1.00000
123 -4.2844 1.00000
124 -4.2343 1.00000
125 -4.2005 1.00000
126 -4.1900 1.00000
127 -4.1836 1.00000
128 -4.1757 1.00000
129 -4.1511 1.00000
130 -4.1222 1.00000
131 -4.0925 1.00000
132 -4.0840 1.00000
133 -4.0802 1.00000
134 -4.0718 1.00000
135 -4.0542 1.00000
136 -4.0258 1.00000
137 -4.0110 1.00000
138 -4.0033 1.00000
139 -3.9865 1.00000
140 -3.9727 1.00000
141 -3.9595 1.00000
142 -3.9482 1.00000
143 -3.9225 1.00000
144 -3.8976 1.00000
145 -3.8720 1.00000
146 -3.7997 1.00000
147 -3.7882 1.00000
148 -3.7836 1.00000
149 -3.7794 1.00000
150 -3.7691 1.00000
151 -3.7662 1.00000
152 -3.7481 1.00000
153 -3.7330 1.00000
154 -3.7024 1.00000
155 -3.6972 1.00000
156 -3.6784 1.00000
157 -3.6540 1.00000
158 -3.6452 1.00000
159 -3.6253 1.00000
160 -3.6171 1.00000
161 -3.5821 1.00000
162 -3.5777 1.00000
163 -3.5714 1.00000
164 -3.5651 1.00000
165 -3.5617 1.00000
166 -3.5515 1.00000
167 -3.5192 1.00000
168 -3.5133 1.00000
169 -3.5064 1.00000
170 -3.4562 1.00000
171 -3.4536 1.00000
172 -3.4391 1.00000
173 -3.4294 1.00000
174 -3.4213 1.00000
175 -3.4072 1.00000
176 -3.3974 1.00000
177 -3.3893 1.00000
178 -3.3794 1.00000
179 -3.3709 1.00000
180 -3.3596 1.00000
181 -3.3192 1.00000
182 -3.3029 1.00000
183 -3.2851 1.00000
184 -3.2724 1.00000
185 -3.2623 1.00000
186 -3.2537 1.00000
187 -3.2457 1.00000
188 -3.2367 1.00000
189 -3.2217 1.00000
190 -3.2165 1.00000
191 -3.2104 1.00000
192 -3.2089 1.00000
193 -3.2037 1.00000
194 -3.1834 1.00000
195 -3.1778 1.00000
196 -3.1712 1.00000
197 -3.1582 1.00000
198 -3.1098 1.00000
199 -3.1035 1.00000
200 -3.0278 1.00000
201 -3.0076 1.00000
202 -2.9793 1.00000
203 -2.9300 1.00000
204 -2.9195 1.00000
205 -2.9155 1.00000
206 -2.8999 1.00000
207 -2.8896 1.00000
208 -2.8642 1.00000
209 -2.8009 1.00000
210 -2.7945 1.00000
211 -2.7852 1.00000
212 -2.7793 1.00000
213 -2.7701 1.00000
214 -2.6440 1.00000
215 -2.6326 1.00000
216 -2.6222 1.00000
217 -2.6164 1.00000
218 -2.6075 1.00000
219 -2.5732 1.00000
220 -2.5510 1.00000
221 -2.4806 1.00000
222 -2.4554 1.00000
223 -2.4496 1.00000
224 -2.4478 1.00000
225 -2.4433 1.00000
226 -2.4394 1.00000
227 -2.4356 1.00000
228 -2.4277 1.00000
229 -2.4152 1.00000
230 -2.4116 1.00000
231 -2.3994 1.00000
232 -2.3767 1.00000
233 -2.3632 1.00000
234 -2.3537 1.00000
235 -2.3382 1.00000
236 -2.3325 1.00000
237 -2.2639 1.00000
238 -2.2459 1.00000
239 -2.2342 1.00000
240 -2.2302 1.00000
241 -2.2252 1.00000
242 -2.1867 1.00000
243 -2.1743 1.00000
244 -2.1569 1.00000
245 -2.0994 1.00000
246 -2.0655 1.00000
247 -2.0361 1.00000
248 -2.0166 1.00000
249 -2.0035 1.00000
250 -1.9904 1.00000
251 -1.9709 1.00000
252 -1.9639 1.00000
253 -1.8862 1.00000
254 -1.8774 1.00000
255 -1.8566 1.00000
256 -1.8294 1.00000
257 -1.7866 1.00000
258 -1.7815 1.00000
259 -1.6976 1.00000
260 -1.6768 1.00000
261 -1.6751 1.00000
262 -1.6548 1.00000
263 -1.6484 1.00000
264 -1.6344 1.00000
265 -1.6335 1.00000
266 -1.5882 1.00000
267 -1.5750 1.00000
268 -1.5054 1.00000
269 -1.4908 1.00000
270 -1.4726 1.00000
271 -1.4672 1.00000
272 -1.4621 1.00000
273 -1.4440 1.00000
274 -1.4194 1.00000
275 -1.4093 1.00000
276 -1.3890 1.00000
277 -1.3854 1.00000
278 -1.3804 1.00000
279 -1.3756 1.00000
280 -1.3654 1.00000
281 -1.3475 1.00000
282 -1.3374 1.00000
283 -1.3310 1.00000
284 -1.2949 1.00000
285 -1.2806 1.00000
286 -1.2626 1.00000
287 -1.2503 1.00000
288 -1.2273 1.00000
289 -1.2151 1.00000
290 -1.1762 1.00000
291 -1.1729 1.00000
292 -1.1324 1.00000
293 -1.1159 1.00000
294 -1.1133 1.00000
295 -1.1117 1.00000
296 -1.1005 1.00000
297 -1.0655 1.00000
298 -0.9531 1.00000
299 -0.9479 1.00000
300 -0.9147 1.00000
301 -0.9026 1.00000
302 -0.8923 1.00000
303 -0.8843 1.00000
304 -0.8564 1.00000
305 -0.8387 1.00000
306 -0.8226 1.00000
307 -0.7834 1.00000
308 -0.7735 1.00000
309 -0.7574 1.00000
310 -0.7206 1.00000
311 -0.7098 1.00000
312 -0.7059 1.00000
313 -0.6928 1.00000
314 -0.6574 1.00000
315 -0.6454 1.00000
316 -0.6415 1.00000
317 -0.6027 1.00000
318 -0.5907 1.00000
319 -0.5831 1.00000
320 -0.5760 1.00000
321 -0.5306 1.00000
322 -0.5154 1.00000
323 -0.4919 1.00000
324 -0.4832 1.00000
325 -0.4669 1.00000
326 -0.4630 1.00000
327 -0.4586 1.00000
328 -0.4468 1.00001
329 -0.4399 1.00002
330 -0.4136 1.00043
331 -0.4074 1.00078
332 -0.3983 1.00176
333 -0.3942 1.00247
334 -0.3914 1.00309
335 -0.3779 1.00811
336 -0.3555 1.02543
337 -0.2912 0.71346
338 -0.2719 0.39660
339 -0.2655 0.29445
340 -0.2600 0.21544
341 -0.2125 -0.03443
342 -0.2065 -0.03051
343 -0.2003 -0.02507
344 -0.1968 -0.02191
345 -0.1937 -0.01907
346 -0.1906 -0.01646
347 -0.1651 -0.00316
348 -0.1617 -0.00242
349 -0.0363 -0.00000
350 -0.0088 -0.00000
351 -0.0023 -0.00000
352 0.0262 -0.00000
353 0.0289 -0.00000
354 0.0545 -0.00000
355 0.0609 -0.00000
356 0.0704 -0.00000
357 0.2696 -0.00000
358 0.3772 -0.00000
359 0.3970 -0.00000
360 0.3974 -0.00000
361 0.5049 -0.00000
362 0.5315 -0.00000
363 0.5794 -0.00000
364 0.5840 -0.00000
365 0.6478 -0.00000
366 1.2147 0.00000
367 1.3312 0.00000
368 1.3380 0.00000
369 1.4290 0.00000
370 1.5116 0.00000
371 1.6080 0.00000
372 1.6383 0.00000
373 1.7036 0.00000
374 1.7077 0.00000
375 1.8226 0.00000
376 1.8671 0.00000
377 2.0264 0.00000
378 2.0503 0.00000
379 2.2072 0.00000
380 2.2318 0.00000
381 2.6513 0.00000
382 2.6913 0.00000
383 2.7218 0.00000
384 2.7540 0.00000
385 2.9009 0.00000
386 2.9843 0.00000
387 3.1748 0.00000
388 3.2501 0.00000
389 3.2549 0.00000
390 3.3002 0.00000
391 3.3424 0.00000
392 3.7257 0.00000
393 3.7433 0.00000
394 3.8957 0.00000
395 3.9464 0.00000
396 3.9889 0.00000
397 4.0308 0.00000
398 4.0490 0.00000
399 4.1794 0.00000
400 4.1999 0.00000
401 4.8113 0.00000
402 4.9243 0.00000
403 4.9815 0.00000
404 4.9870 0.00000
405 5.1648 0.00000
406 5.1896 0.00000
407 5.3238 0.00000
408 5.3623 0.00000
409 5.3647 0.00000
410 5.4228 0.00000
411 5.4335 0.00000
412 5.4747 0.00000
413 5.6184 0.00000
414 5.6701 0.00000
415 5.6922 0.00000
416 5.8414 0.00000
417 5.8658 0.00000
418 5.8865 0.00000
419 5.9036 0.00000
420 5.9122 0.00000
421 5.9236 0.00000
422 5.9409 0.00000
423 5.9681 0.00000
424 6.0129 0.00000
425 6.0237 0.00000
426 6.1090 0.00000
427 6.2043 0.00000
428 6.2875 0.00000
429 6.4206 0.00000
430 6.4950 0.00000
431 6.5393 0.00000
432 6.6014 0.00000
433 6.6217 0.00000
434 6.6642 0.00000
435 6.6788 0.00000
436 6.7133 0.00000
437 6.7351 0.00000
438 6.7644 0.00000
439 6.7903 0.00000
440 6.8741 0.00000
441 6.9249 0.00000
442 6.9294 0.00000
443 7.0517 0.00000
444 7.0945 0.00000
445 7.1587 0.00000
446 7.1918 0.00000
447 7.3432 0.00000
448 7.8670 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1797 1.00000
2 -21.5165 1.00000
3 -20.9807 1.00000
4 -20.5686 1.00000
5 -12.9113 1.00000
6 -9.8568 1.00000
7 -9.6407 1.00000
8 -9.2089 1.00000
9 -8.9616 1.00000
10 -8.3541 1.00000
11 -8.3492 1.00000
12 -8.2837 1.00000
13 -7.6634 1.00000
14 -7.5350 1.00000
15 -7.4628 1.00000
16 -7.4590 1.00000
17 -7.3315 1.00000
18 -7.1639 1.00000
19 -7.1312 1.00000
20 -7.1266 1.00000
21 -7.1190 1.00000
22 -7.1022 1.00000
23 -6.9469 1.00000
24 -6.9451 1.00000
25 -6.8904 1.00000
26 -6.8091 1.00000
27 -6.7866 1.00000
28 -6.7836 1.00000
29 -6.7470 1.00000
30 -6.7224 1.00000
31 -6.7198 1.00000
32 -6.6285 1.00000
33 -6.6098 1.00000
34 -6.5889 1.00000
35 -6.5102 1.00000
36 -6.5054 1.00000
37 -6.4988 1.00000
38 -6.4027 1.00000
39 -6.3901 1.00000
40 -6.3852 1.00000
41 -6.3649 1.00000
42 -6.3575 1.00000
43 -6.2956 1.00000
44 -6.2447 1.00000
45 -6.2406 1.00000
46 -6.2240 1.00000
47 -6.1868 1.00000
48 -6.1402 1.00000
49 -6.1139 1.00000
50 -6.0769 1.00000
51 -6.0745 1.00000
52 -6.0455 1.00000
53 -6.0354 1.00000
54 -6.0169 1.00000
55 -6.0042 1.00000
56 -5.9988 1.00000
57 -5.9893 1.00000
58 -5.9822 1.00000
59 -5.9795 1.00000
60 -5.9703 1.00000
61 -5.9691 1.00000
62 -5.9667 1.00000
63 -5.9205 1.00000
64 -5.8825 1.00000
65 -5.8552 1.00000
66 -5.8138 1.00000
67 -5.8034 1.00000
68 -5.7441 1.00000
69 -5.7156 1.00000
70 -5.7041 1.00000
71 -5.6355 1.00000
72 -5.6329 1.00000
73 -5.6198 1.00000
74 -5.6118 1.00000
75 -5.5578 1.00000
76 -5.5567 1.00000
77 -5.5106 1.00000
78 -5.4302 1.00000
79 -5.4146 1.00000
80 -5.3134 1.00000
81 -5.3048 1.00000
82 -5.2542 1.00000
83 -5.2491 1.00000
84 -5.2082 1.00000
85 -5.1981 1.00000
86 -5.1741 1.00000
87 -5.1030 1.00000
88 -5.0986 1.00000
89 -5.0783 1.00000
90 -5.0733 1.00000
91 -5.0372 1.00000
92 -5.0342 1.00000
93 -5.0127 1.00000
94 -5.0019 1.00000
95 -4.9660 1.00000
96 -4.9139 1.00000
97 -4.9063 1.00000
98 -4.8594 1.00000
99 -4.8461 1.00000
100 -4.8067 1.00000
101 -4.8033 1.00000
102 -4.7882 1.00000
103 -4.7760 1.00000
104 -4.7694 1.00000
105 -4.7300 1.00000
106 -4.7268 1.00000
107 -4.6891 1.00000
108 -4.6554 1.00000
109 -4.6488 1.00000
110 -4.6213 1.00000
111 -4.6118 1.00000
112 -4.5807 1.00000
113 -4.5731 1.00000
114 -4.5412 1.00000
115 -4.5315 1.00000
116 -4.4991 1.00000
117 -4.4192 1.00000
118 -4.3952 1.00000
119 -4.3829 1.00000
120 -4.3586 1.00000
121 -4.3549 1.00000
122 -4.3047 1.00000
123 -4.2818 1.00000
124 -4.2483 1.00000
125 -4.1982 1.00000
126 -4.1907 1.00000
127 -4.1874 1.00000
128 -4.1759 1.00000
129 -4.1529 1.00000
130 -4.1134 1.00000
131 -4.0957 1.00000
132 -4.0828 1.00000
133 -4.0807 1.00000
134 -4.0711 1.00000
135 -4.0596 1.00000
136 -4.0294 1.00000
137 -4.0108 1.00000
138 -4.0034 1.00000
139 -3.9846 1.00000
140 -3.9692 1.00000
141 -3.9580 1.00000
142 -3.9462 1.00000
143 -3.9198 1.00000
144 -3.8930 1.00000
145 -3.8721 1.00000
146 -3.8014 1.00000
147 -3.7913 1.00000
148 -3.7837 1.00000
149 -3.7793 1.00000
150 -3.7678 1.00000
151 -3.7657 1.00000
152 -3.7516 1.00000
153 -3.7292 1.00000
154 -3.7002 1.00000
155 -3.6969 1.00000
156 -3.6781 1.00000
157 -3.6524 1.00000
158 -3.6451 1.00000
159 -3.6276 1.00000
160 -3.6150 1.00000
161 -3.5832 1.00000
162 -3.5751 1.00000
163 -3.5691 1.00000
164 -3.5630 1.00000
165 -3.5600 1.00000
166 -3.5473 1.00000
167 -3.5196 1.00000
168 -3.5093 1.00000
169 -3.5062 1.00000
170 -3.4580 1.00000
171 -3.4484 1.00000
172 -3.4407 1.00000
173 -3.4250 1.00000
174 -3.4163 1.00000
175 -3.4106 1.00000
176 -3.3933 1.00000
177 -3.3855 1.00000
178 -3.3770 1.00000
179 -3.3698 1.00000
180 -3.3590 1.00000
181 -3.3212 1.00000
182 -3.3000 1.00000
183 -3.2835 1.00000
184 -3.2760 1.00000
185 -3.2651 1.00000
186 -3.2542 1.00000
187 -3.2527 1.00000
188 -3.2340 1.00000
189 -3.2216 1.00000
190 -3.2196 1.00000
191 -3.2128 1.00000
192 -3.2109 1.00000
193 -3.2008 1.00000
194 -3.1895 1.00000
195 -3.1811 1.00000
196 -3.1736 1.00000
197 -3.1555 1.00000
198 -3.1295 1.00000
199 -3.1051 1.00000
200 -3.0264 1.00000
201 -3.0035 1.00000
202 -2.9902 1.00000
203 -2.9314 1.00000
204 -2.9185 1.00000
205 -2.9160 1.00000
206 -2.8984 1.00000
207 -2.8889 1.00000
208 -2.8634 1.00000
209 -2.8023 1.00000
210 -2.7944 1.00000
211 -2.7863 1.00000
212 -2.7790 1.00000
213 -2.7578 1.00000
214 -2.6428 1.00000
215 -2.6322 1.00000
216 -2.6241 1.00000
217 -2.6184 1.00000
218 -2.6089 1.00000
219 -2.5900 1.00000
220 -2.5397 1.00000
221 -2.4866 1.00000
222 -2.4576 1.00000
223 -2.4542 1.00000
224 -2.4455 1.00000
225 -2.4437 1.00000
226 -2.4400 1.00000
227 -2.4360 1.00000
228 -2.4263 1.00000
229 -2.4203 1.00000
230 -2.4115 1.00000
231 -2.3895 1.00000
232 -2.3735 1.00000
233 -2.3656 1.00000
234 -2.3455 1.00000
235 -2.3374 1.00000
236 -2.3260 1.00000
237 -2.2897 1.00000
238 -2.2455 1.00000
239 -2.2370 1.00000
240 -2.2313 1.00000
241 -2.2248 1.00000
242 -2.1870 1.00000
243 -2.1754 1.00000
244 -2.1493 1.00000
245 -2.0747 1.00000
246 -2.0636 1.00000
247 -2.0396 1.00000
248 -2.0166 1.00000
249 -2.0046 1.00000
250 -1.9938 1.00000
251 -1.9709 1.00000
252 -1.9643 1.00000
253 -1.8873 1.00000
254 -1.8762 1.00000
255 -1.8604 1.00000
256 -1.8444 1.00000
257 -1.7853 1.00000
258 -1.7808 1.00000
259 -1.6981 1.00000
260 -1.6779 1.00000
261 -1.6741 1.00000
262 -1.6555 1.00000
263 -1.6458 1.00000
264 -1.6380 1.00000
265 -1.6339 1.00000
266 -1.5881 1.00000
267 -1.5704 1.00000
268 -1.5074 1.00000
269 -1.4859 1.00000
270 -1.4722 1.00000
271 -1.4643 1.00000
272 -1.4578 1.00000
273 -1.4417 1.00000
274 -1.4215 1.00000
275 -1.4098 1.00000
276 -1.3914 1.00000
277 -1.3857 1.00000
278 -1.3816 1.00000
279 -1.3754 1.00000
280 -1.3629 1.00000
281 -1.3480 1.00000
282 -1.3392 1.00000
283 -1.3237 1.00000
284 -1.3020 1.00000
285 -1.2804 1.00000
286 -1.2650 1.00000
287 -1.2504 1.00000
288 -1.2324 1.00000
289 -1.2185 1.00000
290 -1.1775 1.00000
291 -1.1725 1.00000
292 -1.1350 1.00000
293 -1.1179 1.00000
294 -1.1132 1.00000
295 -1.1052 1.00000
296 -1.1011 1.00000
297 -1.0638 1.00000
298 -0.9546 1.00000
299 -0.9489 1.00000
300 -0.9178 1.00000
301 -0.9034 1.00000
302 -0.8915 1.00000
303 -0.8870 1.00000
304 -0.8422 1.00000
305 -0.8378 1.00000
306 -0.8216 1.00000
307 -0.7826 1.00000
308 -0.7723 1.00000
309 -0.7596 1.00000
310 -0.7257 1.00000
311 -0.7107 1.00000
312 -0.7077 1.00000
313 -0.6846 1.00000
314 -0.6565 1.00000
315 -0.6454 1.00000
316 -0.6413 1.00000
317 -0.6019 1.00000
318 -0.5901 1.00000
319 -0.5860 1.00000
320 -0.5701 1.00000
321 -0.5319 1.00000
322 -0.5198 1.00000
323 -0.4944 1.00000
324 -0.4825 1.00000
325 -0.4658 1.00000
326 -0.4609 1.00000
327 -0.4580 1.00000
328 -0.4484 1.00001
329 -0.4405 1.00002
330 -0.4144 1.00040
331 -0.4052 1.00096
332 -0.4020 1.00128
333 -0.3950 1.00231
334 -0.3927 1.00278
335 -0.3807 1.00673
336 -0.3525 1.02821
337 -0.2933 0.74520
338 -0.2740 0.43041
339 -0.2661 0.30278
340 -0.2591 0.20337
341 -0.2120 -0.03420
342 -0.2051 -0.02937
343 -0.2024 -0.02700
344 -0.1969 -0.02200
345 -0.1957 -0.02083
346 -0.1927 -0.01817
347 -0.1637 -0.00284
348 -0.1621 -0.00249
349 -0.0424 -0.00000
350 -0.0036 -0.00000
351 0.0031 -0.00000
352 0.0268 -0.00000
353 0.0320 -0.00000
354 0.0568 -0.00000
355 0.0623 -0.00000
356 0.0713 -0.00000
357 0.2727 -0.00000
358 0.3801 -0.00000
359 0.3973 -0.00000
360 0.3979 -0.00000
361 0.4935 -0.00000
362 0.5366 -0.00000
363 0.5760 -0.00000
364 0.5933 -0.00000
365 0.6584 -0.00000
366 1.2150 0.00000
367 1.3308 0.00000
368 1.3391 0.00000
369 1.4361 0.00000
370 1.5008 0.00000
371 1.6005 0.00000
372 1.6498 0.00000
373 1.7037 0.00000
374 1.7063 0.00000
375 1.8084 0.00000
376 1.8826 0.00000
377 2.0307 0.00000
378 2.0395 0.00000
379 2.2077 0.00000
380 2.2242 0.00000
381 2.6507 0.00000
382 2.6870 0.00000
383 2.7199 0.00000
384 2.7432 0.00000
385 2.9371 0.00000
386 2.9888 0.00000
387 3.1262 0.00000
388 3.2504 0.00000
389 3.2538 0.00000
390 3.3120 0.00000
391 3.3523 0.00000
392 3.6962 0.00000
393 3.7730 0.00000
394 3.9104 0.00000
395 3.9282 0.00000
396 3.9859 0.00000
397 4.0265 0.00000
398 4.0570 0.00000
399 4.1728 0.00000
400 4.2072 0.00000
401 4.8163 0.00000
402 4.9307 0.00000
403 4.9802 0.00000
404 4.9896 0.00000
405 5.1770 0.00000
406 5.1911 0.00000
407 5.3132 0.00000
408 5.3449 0.00000
409 5.3808 0.00000
410 5.3991 0.00000
411 5.4299 0.00000
412 5.5269 0.00000
413 5.6237 0.00000
414 5.6721 0.00000
415 5.6933 0.00000
416 5.8020 0.00000
417 5.8589 0.00000
418 5.8668 0.00000
419 5.9014 0.00000
420 5.9201 0.00000
421 5.9252 0.00000
422 5.9384 0.00000
423 5.9627 0.00000
424 6.0114 0.00000
425 6.0284 0.00000
426 6.0500 0.00000
427 6.2353 0.00000
428 6.2989 0.00000
429 6.4496 0.00000
430 6.4742 0.00000
431 6.5344 0.00000
432 6.5748 0.00000
433 6.6380 0.00000
434 6.6703 0.00000
435 6.6954 0.00000
436 6.7161 0.00000
437 6.7412 0.00000
438 6.7807 0.00000
439 6.8029 0.00000
440 6.8686 0.00000
441 6.8904 0.00000
442 6.9392 0.00000
443 7.0609 0.00000
444 7.0774 0.00000
445 7.1429 0.00000
446 7.1811 0.00000
447 7.2950 0.00000
448 7.9903 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1797 1.00000
2 -21.5165 1.00000
3 -20.9807 1.00000
4 -20.5686 1.00000
5 -12.9113 1.00000
6 -9.8573 1.00000
7 -9.6406 1.00000
8 -9.2095 1.00000
9 -8.9610 1.00000
10 -8.3519 1.00000
11 -8.3507 1.00000
12 -8.2836 1.00000
13 -7.6677 1.00000
14 -7.5276 1.00000
15 -7.4605 1.00000
16 -7.4578 1.00000
17 -7.3347 1.00000
18 -7.1640 1.00000
19 -7.1311 1.00000
20 -7.1282 1.00000
21 -7.1256 1.00000
22 -7.1060 1.00000
23 -6.9475 1.00000
24 -6.9422 1.00000
25 -6.8890 1.00000
26 -6.8122 1.00000
27 -6.7874 1.00000
28 -6.7794 1.00000
29 -6.7454 1.00000
30 -6.7203 1.00000
31 -6.7197 1.00000
32 -6.6266 1.00000
33 -6.6125 1.00000
34 -6.5902 1.00000
35 -6.5132 1.00000
36 -6.5046 1.00000
37 -6.4991 1.00000
38 -6.4017 1.00000
39 -6.3898 1.00000
40 -6.3861 1.00000
41 -6.3666 1.00000
42 -6.3610 1.00000
43 -6.2960 1.00000
44 -6.2483 1.00000
45 -6.2400 1.00000
46 -6.2258 1.00000
47 -6.1838 1.00000
48 -6.1384 1.00000
49 -6.1099 1.00000
50 -6.0732 1.00000
51 -6.0703 1.00000
52 -6.0434 1.00000
53 -6.0348 1.00000
54 -6.0180 1.00000
55 -6.0038 1.00000
56 -5.9947 1.00000
57 -5.9903 1.00000
58 -5.9826 1.00000
59 -5.9808 1.00000
60 -5.9698 1.00000
61 -5.9678 1.00000
62 -5.9653 1.00000
63 -5.9170 1.00000
64 -5.8842 1.00000
65 -5.8518 1.00000
66 -5.8130 1.00000
67 -5.8043 1.00000
68 -5.7473 1.00000
69 -5.7155 1.00000
70 -5.7054 1.00000
71 -5.6358 1.00000
72 -5.6308 1.00000
73 -5.6196 1.00000
74 -5.6122 1.00000
75 -5.5625 1.00000
76 -5.5592 1.00000
77 -5.5074 1.00000
78 -5.4280 1.00000
79 -5.4107 1.00000
80 -5.3160 1.00000
81 -5.3047 1.00000
82 -5.2557 1.00000
83 -5.2497 1.00000
84 -5.2018 1.00000
85 -5.1982 1.00000
86 -5.1806 1.00000
87 -5.1036 1.00000
88 -5.0933 1.00000
89 -5.0801 1.00000
90 -5.0758 1.00000
91 -5.0409 1.00000
92 -5.0362 1.00000
93 -5.0041 1.00000
94 -4.9996 1.00000
95 -4.9792 1.00000
96 -4.9123 1.00000
97 -4.9069 1.00000
98 -4.8550 1.00000
99 -4.8437 1.00000
100 -4.8108 1.00000
101 -4.8033 1.00000
102 -4.7867 1.00000
103 -4.7730 1.00000
104 -4.7693 1.00000
105 -4.7426 1.00000
106 -4.7351 1.00000
107 -4.6764 1.00000
108 -4.6522 1.00000
109 -4.6495 1.00000
110 -4.6289 1.00000
111 -4.6189 1.00000
112 -4.5766 1.00000
113 -4.5747 1.00000
114 -4.5377 1.00000
115 -4.5338 1.00000
116 -4.4941 1.00000
117 -4.4258 1.00000
118 -4.3960 1.00000
119 -4.3943 1.00000
120 -4.3606 1.00000
121 -4.3472 1.00000
122 -4.2953 1.00000
123 -4.2671 1.00000
124 -4.2389 1.00000
125 -4.2039 1.00000
126 -4.1851 1.00000
127 -4.1799 1.00000
128 -4.1623 1.00000
129 -4.1562 1.00000
130 -4.1341 1.00000
131 -4.0837 1.00000
132 -4.0819 1.00000
133 -4.0777 1.00000
134 -4.0698 1.00000
135 -4.0479 1.00000
136 -4.0217 1.00000
137 -4.0130 1.00000
138 -4.0025 1.00000
139 -3.9941 1.00000
140 -3.9778 1.00000
141 -3.9673 1.00000
142 -3.9434 1.00000
143 -3.9090 1.00000
144 -3.8990 1.00000
145 -3.8635 1.00000
146 -3.7931 1.00000
147 -3.7910 1.00000
148 -3.7782 1.00000
149 -3.7755 1.00000
150 -3.7711 1.00000
151 -3.7673 1.00000
152 -3.7528 1.00000
153 -3.7361 1.00000
154 -3.6970 1.00000
155 -3.6953 1.00000
156 -3.6787 1.00000
157 -3.6593 1.00000
158 -3.6549 1.00000
159 -3.6259 1.00000
160 -3.6203 1.00000
161 -3.5912 1.00000
162 -3.5817 1.00000
163 -3.5726 1.00000
164 -3.5704 1.00000
165 -3.5675 1.00000
166 -3.5479 1.00000
167 -3.5340 1.00000
168 -3.5315 1.00000
169 -3.5106 1.00000
170 -3.4623 1.00000
171 -3.4522 1.00000
172 -3.4435 1.00000
173 -3.4362 1.00000
174 -3.4215 1.00000
175 -3.4105 1.00000
176 -3.4057 1.00000
177 -3.3968 1.00000
178 -3.3826 1.00000
179 -3.3718 1.00000
180 -3.3636 1.00000
181 -3.3174 1.00000
182 -3.2980 1.00000
183 -3.2893 1.00000
184 -3.2704 1.00000
185 -3.2543 1.00000
186 -3.2530 1.00000
187 -3.2429 1.00000
188 -3.2358 1.00000
189 -3.2136 1.00000
190 -3.2114 1.00000
191 -3.2072 1.00000
192 -3.1945 1.00000
193 -3.1902 1.00000
194 -3.1855 1.00000
195 -3.1791 1.00000
196 -3.1712 1.00000
197 -3.1504 1.00000
198 -3.1198 1.00000
199 -3.1029 1.00000
200 -3.0185 1.00000
201 -3.0104 1.00000
202 -2.9970 1.00000
203 -2.9298 1.00000
204 -2.9202 1.00000
205 -2.9139 1.00000
206 -2.8994 1.00000
207 -2.8936 1.00000
208 -2.8551 1.00000
209 -2.8009 1.00000
210 -2.7964 1.00000
211 -2.7889 1.00000
212 -2.7818 1.00000
213 -2.7544 1.00000
214 -2.6490 1.00000
215 -2.6338 1.00000
216 -2.6197 1.00000
217 -2.6148 1.00000
218 -2.6089 1.00000
219 -2.5747 1.00000
220 -2.5527 1.00000
221 -2.4867 1.00000
222 -2.4567 1.00000
223 -2.4534 1.00000
224 -2.4470 1.00000
225 -2.4443 1.00000
226 -2.4389 1.00000
227 -2.4363 1.00000
228 -2.4250 1.00000
229 -2.4175 1.00000
230 -2.4144 1.00000
231 -2.4007 1.00000
232 -2.3765 1.00000
233 -2.3636 1.00000
234 -2.3390 1.00000
235 -2.3348 1.00000
236 -2.3218 1.00000
237 -2.2911 1.00000
238 -2.2462 1.00000
239 -2.2403 1.00000
240 -2.2310 1.00000
241 -2.2175 1.00000
242 -2.1851 1.00000
243 -2.1691 1.00000
244 -2.1512 1.00000
245 -2.0746 1.00000
246 -2.0638 1.00000
247 -2.0402 1.00000
248 -2.0236 1.00000
249 -1.9923 1.00000
250 -1.9888 1.00000
251 -1.9834 1.00000
252 -1.9583 1.00000
253 -1.8864 1.00000
254 -1.8783 1.00000
255 -1.8614 1.00000
256 -1.8415 1.00000
257 -1.7831 1.00000
258 -1.7801 1.00000
259 -1.6934 1.00000
260 -1.6847 1.00000
261 -1.6808 1.00000
262 -1.6588 1.00000
263 -1.6470 1.00000
264 -1.6353 1.00000
265 -1.6302 1.00000
266 -1.5887 1.00000
267 -1.5661 1.00000
268 -1.5029 1.00000
269 -1.4873 1.00000
270 -1.4737 1.00000
271 -1.4666 1.00000
272 -1.4599 1.00000
273 -1.4537 1.00000
274 -1.4188 1.00000
275 -1.4112 1.00000
276 -1.3931 1.00000
277 -1.3860 1.00000
278 -1.3817 1.00000
279 -1.3760 1.00000
280 -1.3677 1.00000
281 -1.3468 1.00000
282 -1.3359 1.00000
283 -1.3277 1.00000
284 -1.2974 1.00000
285 -1.2803 1.00000
286 -1.2636 1.00000
287 -1.2526 1.00000
288 -1.2322 1.00000
289 -1.2021 1.00000
290 -1.1774 1.00000
291 -1.1691 1.00000
292 -1.1322 1.00000
293 -1.1180 1.00000
294 -1.1108 1.00000
295 -1.1083 1.00000
296 -1.0993 1.00000
297 -1.0762 1.00000
298 -0.9524 1.00000
299 -0.9482 1.00000
300 -0.9229 1.00000
301 -0.9047 1.00000
302 -0.8935 1.00000
303 -0.8894 1.00000
304 -0.8482 1.00000
305 -0.8429 1.00000
306 -0.8209 1.00000
307 -0.7843 1.00000
308 -0.7727 1.00000
309 -0.7568 1.00000
310 -0.7293 1.00000
311 -0.7107 1.00000
312 -0.7067 1.00000
313 -0.6822 1.00000
314 -0.6573 1.00000
315 -0.6449 1.00000
316 -0.6389 1.00000
317 -0.5979 1.00000
318 -0.5912 1.00000
319 -0.5834 1.00000
320 -0.5753 1.00000
321 -0.5321 1.00000
322 -0.5188 1.00000
323 -0.4910 1.00000
324 -0.4882 1.00000
325 -0.4688 1.00000
326 -0.4645 1.00000
327 -0.4612 1.00000
328 -0.4467 1.00001
329 -0.4428 1.00002
330 -0.4126 1.00047
331 -0.4074 1.00078
332 -0.3982 1.00178
333 -0.3950 1.00232
334 -0.3804 1.00687
335 -0.3770 1.00860
336 -0.3380 1.03535
337 -0.2809 0.54798
338 -0.2674 0.32287
339 -0.2593 0.20515
340 -0.2554 0.15572
341 -0.2084 -0.03203
342 -0.2050 -0.02932
343 -0.1961 -0.02125
344 -0.1954 -0.02057
345 -0.1915 -0.01717
346 -0.1888 -0.01496
347 -0.1638 -0.00286
348 -0.1617 -0.00241
349 -0.0339 -0.00000
350 -0.0093 -0.00000
351 -0.0022 -0.00000
352 0.0205 -0.00000
353 0.0280 -0.00000
354 0.0516 -0.00000
355 0.0569 -0.00000
356 0.0699 -0.00000
357 0.2690 -0.00000
358 0.3822 -0.00000
359 0.3952 -0.00000
360 0.3983 -0.00000
361 0.4877 -0.00000
362 0.5362 -0.00000
363 0.5753 -0.00000
364 0.5899 -0.00000
365 0.6570 -0.00000
366 1.2106 0.00000
367 1.3334 0.00000
368 1.3427 0.00000
369 1.4265 0.00000
370 1.4908 0.00000
371 1.5997 0.00000
372 1.6571 0.00000
373 1.7031 0.00000
374 1.7071 0.00000
375 1.8155 0.00000
376 1.8892 0.00000
377 2.0286 0.00000
378 2.0361 0.00000
379 2.2110 0.00000
380 2.2204 0.00000
381 2.6433 0.00000
382 2.7009 0.00000
383 2.7170 0.00000
384 2.7457 0.00000
385 2.9034 0.00000
386 2.9788 0.00000
387 3.1785 0.00000
388 3.2515 0.00000
389 3.2590 0.00000
390 3.2853 0.00000
391 3.3303 0.00000
392 3.7187 0.00000
393 3.7614 0.00000
394 3.8947 0.00000
395 3.9281 0.00000
396 3.9692 0.00000
397 4.0278 0.00000
398 4.0376 0.00000
399 4.1753 0.00000
400 4.2141 0.00000
401 4.8419 0.00000
402 4.9367 0.00000
403 4.9852 0.00000
404 4.9901 0.00000
405 5.1646 0.00000
406 5.2126 0.00000
407 5.3128 0.00000
408 5.3645 0.00000
409 5.3722 0.00000
410 5.4101 0.00000
411 5.4424 0.00000
412 5.4776 0.00000
413 5.6477 0.00000
414 5.6803 0.00000
415 5.7250 0.00000
416 5.7723 0.00000
417 5.8545 0.00000
418 5.8790 0.00000
419 5.9009 0.00000
420 5.9174 0.00000
421 5.9243 0.00000
422 5.9370 0.00000
423 5.9679 0.00000
424 5.9920 0.00000
425 6.0434 0.00000
426 6.0709 0.00000
427 6.1332 0.00000
428 6.3214 0.00000
429 6.4411 0.00000
430 6.4946 0.00000
431 6.5197 0.00000
432 6.5782 0.00000
433 6.6519 0.00000
434 6.6717 0.00000
435 6.7067 0.00000
436 6.7149 0.00000
437 6.7570 0.00000
438 6.7781 0.00000
439 6.8033 0.00000
440 6.8647 0.00000
441 6.8982 0.00000
442 6.9893 0.00000
443 7.0681 0.00000
444 7.0883 0.00000
445 7.1420 0.00000
446 7.2281 0.00000
447 7.2839 0.00000
448 7.7694 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1797 1.00000
2 -21.5166 1.00000
3 -20.9808 1.00000
4 -20.5687 1.00000
5 -12.9113 1.00000
6 -9.8562 1.00000
7 -9.2193 1.00000
8 -9.1846 1.00000
9 -9.1719 1.00000
10 -9.1633 1.00000
11 -7.8705 1.00000
12 -7.8334 1.00000
13 -7.8256 1.00000
14 -7.5234 1.00000
15 -7.4805 1.00000
16 -7.4771 1.00000
17 -7.4713 1.00000
18 -7.0162 1.00000
19 -7.0078 1.00000
20 -7.0061 1.00000
21 -7.0041 1.00000
22 -6.9991 1.00000
23 -6.9959 1.00000
24 -6.8430 1.00000
25 -6.7484 1.00000
26 -6.7171 1.00000
27 -6.7126 1.00000
28 -6.7041 1.00000
29 -6.6990 1.00000
30 -6.6946 1.00000
31 -6.6455 1.00000
32 -6.6428 1.00000
33 -6.6413 1.00000
34 -6.6369 1.00000
35 -6.6355 1.00000
36 -6.6318 1.00000
37 -6.5161 1.00000
38 -6.4978 1.00000
39 -6.4935 1.00000
40 -6.4884 1.00000
41 -6.4873 1.00000
42 -6.4854 1.00000
43 -6.4465 1.00000
44 -6.4417 1.00000
45 -6.4360 1.00000
46 -6.2369 1.00000
47 -6.2010 1.00000
48 -6.1960 1.00000
49 -6.1930 1.00000
50 -6.1898 1.00000
51 -6.1876 1.00000
52 -6.1564 1.00000
53 -6.0737 1.00000
54 -6.0693 1.00000
55 -6.0640 1.00000
56 -6.0006 1.00000
57 -5.9933 1.00000
58 -5.9908 1.00000
59 -5.9891 1.00000
60 -5.9864 1.00000
61 -5.9280 1.00000
62 -5.7183 1.00000
63 -5.7148 1.00000
64 -5.7005 1.00000
65 -5.6919 1.00000
66 -5.6898 1.00000
67 -5.6867 1.00000
68 -5.6857 1.00000
69 -5.6828 1.00000
70 -5.6716 1.00000
71 -5.6552 1.00000
72 -5.6490 1.00000
73 -5.6426 1.00000
74 -5.5573 1.00000
75 -5.5538 1.00000
76 -5.5494 1.00000
77 -5.5472 1.00000
78 -5.5434 1.00000
79 -5.5429 1.00000
80 -5.4939 1.00000
81 -5.4234 1.00000
82 -5.4175 1.00000
83 -5.4014 1.00000
84 -5.2121 1.00000
85 -5.2019 1.00000
86 -5.1987 1.00000
87 -5.0962 1.00000
88 -5.0752 1.00000
89 -5.0714 1.00000
90 -5.0692 1.00000
91 -5.0659 1.00000
92 -5.0599 1.00000
93 -5.0506 1.00000
94 -5.0434 1.00000
95 -5.0405 1.00000
96 -5.0338 1.00000
97 -5.0249 1.00000
98 -4.9272 1.00000
99 -4.9243 1.00000
100 -4.9225 1.00000
101 -4.8232 1.00000
102 -4.7546 1.00000
103 -4.7353 1.00000
104 -4.7324 1.00000
105 -4.7278 1.00000
106 -4.7241 1.00000
107 -4.7141 1.00000
108 -4.7093 1.00000
109 -4.6631 1.00000
110 -4.5929 1.00000
111 -4.5805 1.00000
112 -4.5773 1.00000
113 -4.4639 1.00000
114 -4.4525 1.00000
115 -4.4497 1.00000
116 -4.3885 1.00000
117 -4.3552 1.00000
118 -4.3529 1.00000
119 -4.3489 1.00000
120 -4.3445 1.00000
121 -4.3419 1.00000
122 -4.3384 1.00000
123 -4.3321 1.00000
124 -4.3296 1.00000
125 -4.3249 1.00000
126 -4.3221 1.00000
127 -4.3041 1.00000
128 -4.2113 1.00000
129 -4.0612 1.00000
130 -4.0528 1.00000
131 -4.0468 1.00000
132 -4.0242 1.00000
133 -4.0171 1.00000
134 -4.0147 1.00000
135 -4.0124 1.00000
136 -3.9983 1.00000
137 -3.9685 1.00000
138 -3.9613 1.00000
139 -3.9456 1.00000
140 -3.8903 1.00000
141 -3.8845 1.00000
142 -3.8699 1.00000
143 -3.8675 1.00000
144 -3.8655 1.00000
145 -3.8546 1.00000
146 -3.7834 1.00000
147 -3.7801 1.00000
148 -3.7764 1.00000
149 -3.7736 1.00000
150 -3.7698 1.00000
151 -3.7654 1.00000
152 -3.7604 1.00000
153 -3.7533 1.00000
154 -3.7411 1.00000
155 -3.7325 1.00000
156 -3.7073 1.00000
157 -3.6960 1.00000
158 -3.6947 1.00000
159 -3.6879 1.00000
160 -3.6760 1.00000
161 -3.6644 1.00000
162 -3.6283 1.00000
163 -3.6256 1.00000
164 -3.6117 1.00000
165 -3.5642 1.00000
166 -3.5585 1.00000
167 -3.5385 1.00000
168 -3.4912 1.00000
169 -3.4887 1.00000
170 -3.4834 1.00000
171 -3.4787 1.00000
172 -3.4750 1.00000
173 -3.4738 1.00000
174 -3.4724 1.00000
175 -3.4659 1.00000
176 -3.4541 1.00000
177 -3.4374 1.00000
178 -3.4286 1.00000
179 -3.4238 1.00000
180 -3.3959 1.00000
181 -3.3948 1.00000
182 -3.3867 1.00000
183 -3.3414 1.00000
184 -3.3359 1.00000
185 -3.3254 1.00000
186 -3.3094 1.00000
187 -3.3034 1.00000
188 -3.2937 1.00000
189 -3.2494 1.00000
190 -3.2347 1.00000
191 -3.2190 1.00000
192 -3.1693 1.00000
193 -3.1590 1.00000
194 -3.1577 1.00000
195 -3.1531 1.00000
196 -3.1378 1.00000
197 -3.0541 1.00000
198 -3.0501 1.00000
199 -3.0370 1.00000
200 -3.0358 1.00000
201 -3.0253 1.00000
202 -3.0010 1.00000
203 -2.9728 1.00000
204 -2.9626 1.00000
205 -2.9246 1.00000
206 -2.8850 1.00000
207 -2.8589 1.00000
208 -2.8554 1.00000
209 -2.7638 1.00000
210 -2.7427 1.00000
211 -2.7387 1.00000
212 -2.5845 1.00000
213 -2.5098 1.00000
214 -2.4953 1.00000
215 -2.4801 1.00000
216 -2.4404 1.00000
217 -2.4019 1.00000
218 -2.3986 1.00000
219 -2.3974 1.00000
220 -2.3945 1.00000
221 -2.3904 1.00000
222 -2.3759 1.00000
223 -2.3655 1.00000
224 -2.3569 1.00000
225 -2.3538 1.00000
226 -2.3110 1.00000
227 -2.3024 1.00000
228 -2.2977 1.00000
229 -2.2863 1.00000
230 -2.2571 1.00000
231 -2.2482 1.00000
232 -2.2445 1.00000
233 -2.2378 1.00000
234 -2.2373 1.00000
235 -2.2295 1.00000
236 -2.2182 1.00000
237 -2.2145 1.00000
238 -2.2091 1.00000
239 -2.1319 1.00000
240 -2.1247 1.00000
241 -2.1187 1.00000
242 -2.1156 1.00000
243 -2.1051 1.00000
244 -2.1032 1.00000
245 -2.0904 1.00000
246 -2.0662 1.00000
247 -2.0033 1.00000
248 -1.9841 1.00000
249 -1.9809 1.00000
250 -1.9745 1.00000
251 -1.9724 1.00000
252 -1.9672 1.00000
253 -1.9546 1.00000
254 -1.9457 1.00000
255 -1.9376 1.00000
256 -1.9283 1.00000
257 -1.9160 1.00000
258 -1.8862 1.00000
259 -1.8818 1.00000
260 -1.8767 1.00000
261 -1.8249 1.00000
262 -1.6535 1.00000
263 -1.6440 1.00000
264 -1.5803 1.00000
265 -1.5426 1.00000
266 -1.5309 1.00000
267 -1.5183 1.00000
268 -1.4826 1.00000
269 -1.4768 1.00000
270 -1.4745 1.00000
271 -1.4696 1.00000
272 -1.4685 1.00000
273 -1.4422 1.00000
274 -1.3730 1.00000
275 -1.3689 1.00000
276 -1.3480 1.00000
277 -1.2667 1.00000
278 -1.2643 1.00000
279 -1.2614 1.00000
280 -1.2565 1.00000
281 -1.2547 1.00000
282 -1.2510 1.00000
283 -1.2360 1.00000
284 -1.2311 1.00000
285 -1.1991 1.00000
286 -1.1358 1.00000
287 -1.1216 1.00000
288 -1.1127 1.00000
289 -1.1062 1.00000
290 -1.1012 1.00000
291 -1.0995 1.00000
292 -1.0948 1.00000
293 -1.0914 1.00000
294 -1.0886 1.00000
295 -1.0860 1.00000
296 -1.0775 1.00000
297 -1.0596 1.00000
298 -1.0569 1.00000
299 -1.0513 1.00000
300 -1.0393 1.00000
301 -0.9940 1.00000
302 -0.9876 1.00000
303 -0.9513 1.00000
304 -0.8757 1.00000
305 -0.8091 1.00000
306 -0.8068 1.00000
307 -0.7999 1.00000
308 -0.7923 1.00000
309 -0.7863 1.00000
310 -0.7667 1.00000
311 -0.6899 1.00000
312 -0.6881 1.00000
313 -0.6832 1.00000
314 -0.6190 1.00000
315 -0.6136 1.00000
316 -0.6080 1.00000
317 -0.6067 1.00000
318 -0.6023 1.00000
319 -0.5855 1.00000
320 -0.5771 1.00000
321 -0.5696 1.00000
322 -0.5647 1.00000
323 -0.5170 1.00000
324 -0.5097 1.00000
325 -0.5061 1.00000
326 -0.5051 1.00000
327 -0.4987 1.00000
328 -0.4982 1.00000
329 -0.4651 1.00000
330 -0.4606 1.00000
331 -0.4550 1.00000
332 -0.4507 1.00001
333 -0.4482 1.00001
334 -0.4445 1.00001
335 -0.4396 1.00002
336 -0.4379 1.00003
337 -0.4326 1.00006
338 -0.4307 1.00007
339 -0.4263 1.00011
340 -0.4129 1.00046
341 -0.3981 1.00179
342 -0.3955 1.00222
343 -0.3099 0.93557
344 -0.1686 -0.00412
345 -0.1624 -0.00256
346 -0.1599 -0.00208
347 -0.1560 -0.00150
348 -0.1502 -0.00089
349 -0.1392 -0.00031
350 -0.1133 -0.00002
351 -0.1107 -0.00001
352 -0.1041 -0.00000
353 0.1697 -0.00000
354 0.1746 -0.00000
355 0.1830 -0.00000
356 0.1849 -0.00000
357 0.1872 -0.00000
358 0.1925 -0.00000
359 0.3999 -0.00000
360 0.4060 -0.00000
361 0.4123 -0.00000
362 0.4142 -0.00000
363 0.4177 -0.00000
364 0.4204 -0.00000
365 0.5201 -0.00000
366 0.5361 -0.00000
367 0.5830 -0.00000
368 0.9449 -0.00000
369 0.9651 -0.00000
370 1.0432 -0.00000
371 1.4170 0.00000
372 1.4366 0.00000
373 1.4573 0.00000
374 1.4656 0.00000
375 1.4804 0.00000
376 1.5720 0.00000
377 2.4787 0.00000
378 2.5105 0.00000
379 2.5582 0.00000
380 2.6052 0.00000
381 2.6410 0.00000
382 2.7134 0.00000
383 3.0101 0.00000
384 3.0242 0.00000
385 3.0317 0.00000
386 3.1638 0.00000
387 3.4954 0.00000
388 3.5029 0.00000
389 3.5119 0.00000
390 3.6974 0.00000
391 3.7441 0.00000
392 3.7517 0.00000
393 3.7580 0.00000
394 3.7729 0.00000
395 3.8201 0.00000
396 3.9603 0.00000
397 3.9717 0.00000
398 4.0050 0.00000
399 4.3674 0.00000
400 4.3721 0.00000
401 4.4007 0.00000
402 4.6224 0.00000
403 4.6695 0.00000
404 4.6773 0.00000
405 4.8436 0.00000
406 4.9355 0.00000
407 5.2139 0.00000
408 5.3122 0.00000
409 5.3372 0.00000
410 5.4346 0.00000
411 5.4816 0.00000
412 5.5123 0.00000
413 5.6803 0.00000
414 5.7172 0.00000
415 5.7313 0.00000
416 5.7728 0.00000
417 5.8051 0.00000
418 5.8303 0.00000
419 5.9162 0.00000
420 5.9374 0.00000
421 5.9803 0.00000
422 6.0037 0.00000
423 6.1847 0.00000
424 6.3090 0.00000
425 6.3325 0.00000
426 6.3482 0.00000
427 6.3770 0.00000
428 6.3932 0.00000
429 6.4151 0.00000
430 6.4317 0.00000
431 6.4448 0.00000
432 6.4897 0.00000
433 6.5775 0.00000
434 6.5810 0.00000
435 6.6359 0.00000
436 6.6755 0.00000
437 6.7265 0.00000
438 6.8455 0.00000
439 6.8796 0.00000
440 6.9334 0.00000
441 6.9490 0.00000
442 6.9742 0.00000
443 7.4065 0.00000
444 7.5135 0.00000
445 7.6509 0.00000
446 7.7772 0.00000
447 7.7852 0.00000
448 7.8004 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
-6.716 -0.000 0.000 -0.012 0.000 -6.812 -0.000 0.000
-0.000 -6.599 -0.001 -0.000 -0.011 -0.000 -6.698 -0.001
0.000 -0.001 -6.592 0.000 0.001 0.000 -0.001 -6.692
-0.012 -0.000 0.000 -6.601 -0.000 -0.012 -0.000 0.000
0.000 -0.011 0.001 -0.000 -6.716 0.000 -0.011 0.001
-6.812 -0.000 0.000 -0.012 0.000 -6.892 -0.000 0.000
-0.000 -6.698 -0.001 -0.000 -0.011 -0.000 -6.782 -0.001
0.000 -0.001 -6.692 0.000 0.001 0.000 -0.001 -6.775
-0.012 -0.000 0.000 -6.700 -0.000 -0.011 -0.000 0.000
0.000 -0.011 0.001 -0.000 -6.812 0.000 -0.011 0.001
0.000 0.000 -0.036 0.000 0.000 0.000 0.000 -0.035
0.000 0.000 -0.053 0.000 0.001 0.000 0.000 -0.052
0.000 -0.002 0.000 0.000 0.001 0.000 -0.001 0.000
0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.000 -0.006
0.000 0.000 -0.000 -0.002 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.001 0.000 0.000 0.000
0.000 -0.000 -0.006 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
-6.716 -0.000 0.000 -0.012 0.000 -6.812 -0.000 0.000
-0.000 -6.599 -0.001 -0.000 -0.011 -0.000 -6.698 -0.001
0.000 -0.001 -6.592 0.000 0.001 0.000 -0.001 -6.692
-0.012 -0.000 0.000 -6.601 -0.000 -0.012 -0.000 0.000
0.000 -0.011 0.001 -0.000 -6.716 0.000 -0.011 0.001
-6.812 -0.000 0.000 -0.012 0.000 -6.892 -0.000 0.000
-0.000 -6.698 -0.001 -0.000 -0.011 -0.000 -6.782 -0.001
0.000 -0.001 -6.692 0.000 0.001 0.000 -0.001 -6.775
-0.012 -0.000 0.000 -6.700 -0.000 -0.011 -0.000 0.000
0.000 -0.011 0.001 -0.000 -6.812 0.000 -0.011 0.001
0.000 0.000 -0.036 0.000 0.000 0.000 0.000 -0.035
0.000 0.000 -0.053 0.000 0.001 0.000 0.000 -0.052
0.000 -0.002 0.000 0.000 0.001 0.000 -0.001 0.000
0.000 -0.000 -0.006 0.000 -0.000 0.000 -0.000 -0.006
0.000 0.000 -0.000 -0.002 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.001 0.000 0.000 0.000
0.000 -0.000 -0.006 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
3.152 -0.001 0.003 -0.230 0.002 -2.116 -0.000 -0.002 0.051 -0.001 -0.002 0.001 -0.000 -0.000 -0.050 0.000
-0.001 4.035 -0.011 -0.003 -0.224 -0.000 -2.224 0.007 0.001 0.054 -0.003 0.001 -0.264 -0.000 -0.001 0.015
0.003 -0.011 4.321 0.005 -0.001 -0.002 0.007 -2.745 -0.004 0.001 0.854 -0.140 0.000 -0.323 -0.001 -0.000
-0.230 -0.003 0.005 4.003 0.001 0.059 0.001 -0.004 -2.205 -0.001 -0.002 0.000 -0.000 -0.000 -0.265 0.000
0.002 -0.224 -0.001 0.001 3.156 -0.001 0.046 0.000 -0.001 -2.120 -0.003 0.001 -0.050 0.000 0.000 0.003
-2.116 -0.000 -0.002 0.059 -0.001 2.713 0.001 0.001 0.071 0.000 0.001 -0.000 0.000 0.000 0.050 0.000
-0.000 -2.224 0.007 0.001 0.046 0.001 2.246 -0.004 -0.000 0.074 0.002 -0.000 0.251 0.000 0.001 -0.017
-0.002 0.007 -2.745 -0.004 0.000 0.001 -0.004 2.943 0.004 -0.000 -0.743 0.098 -0.000 0.378 0.001 0.000
0.051 0.001 -0.004 -2.205 -0.001 0.071 -0.000 0.004 2.233 0.001 0.002 -0.000 0.000 0.000 0.251 -0.000
-0.001 0.054 0.001 -0.001 -2.120 0.000 0.074 -0.000 0.001 2.717 0.001 0.000 0.050 0.000 -0.000 -0.003
-0.002 -0.003 0.854 -0.002 -0.003 0.001 0.002 -0.743 0.002 0.001 2.316 -0.469 0.000 0.189 -0.000 -0.000
0.001 0.001 -0.140 0.000 0.001 -0.000 -0.000 0.098 -0.000 0.000 -0.469 0.118 0.000 -0.068 -0.000 0.000
-0.000 -0.264 0.000 -0.000 -0.050 0.000 0.251 -0.000 0.000 0.050 0.000 0.000 0.279 -0.000 0.000 -0.014
-0.000 -0.000 -0.323 -0.000 0.000 0.000 0.000 0.378 0.000 0.000 0.189 -0.068 -0.000 0.153 0.000 0.000
-0.050 -0.001 -0.001 -0.265 0.000 0.050 0.001 0.001 0.251 -0.000 -0.000 -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) -37.78989
E6 (eV) : -19.9855
E8 (eV) : -17.8044
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 390878.53254390401.03773************ -267.14424 -228.99636 3.55766
Hartree401122.86369400740.46431************ -193.25823 -179.53029 29.59852
E(xc) -2991.78372 -2991.99225 -3009.99719 -0.26804 -0.23891 -0.13610
Local ************************810348.73763 447.21497 409.67537 -36.19882
n-local 306.12764 300.74165 241.70086 0.20982 1.86837 1.26018
augment 3337.05787 3338.84882 3448.64365 0.66908 -1.11044 -0.47565
Kinetic 9874.00480 9873.48036 10143.66692 12.67613 -0.34060 4.77598
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76631 -39.69483 -26.84832 0.02423 0.01874 -0.01512
-------------------------------------------------------------------------------------
Total -68.26314 -65.16725 4.60927 0.12372 1.34588 2.36664
in kB -35.36420 -33.76035 2.38786 0.06409 0.69724 1.22606
external pressure = -22.25 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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.268E+00 -.977E-01 0.288E+04 0.258E+00 0.107E+00 -.288E+04 0.540E-02 -.549E-02 -.106E+01 -.316E-04 -.284E-03 -.124E-02
-.487E-01 0.125E+00 0.288E+04 0.415E-01 -.110E+00 -.288E+04 0.130E-01 -.869E-02 -.100E+01 0.138E-04 -.103E-03 -.141E-02
0.297E+00 -.467E+00 0.288E+04 -.271E+00 0.454E+00 -.288E+04 -.234E-01 0.196E-01 -.103E+01 0.333E-03 -.126E-03 -.130E-02
0.101E+01 0.476E-01 0.288E+04 -.998E+00 -.130E-01 -.287E+04 -.121E-01 -.346E-01 -.102E+01 0.287E-03 0.134E-03 -.148E-02
0.121E+00 0.149E-02 0.288E+04 -.134E+00 -.256E-01 -.287E+04 0.137E-01 0.283E-01 -.104E+01 -.378E-04 0.810E-04 -.108E-02
0.157E+00 0.121E+01 0.287E+04 -.154E+00 -.117E+01 -.287E+04 0.407E-02 -.419E-01 -.107E+01 0.255E-03 0.436E-03 -.137E-02
0.223E+00 0.315E+00 0.288E+04 -.188E+00 -.327E+00 -.288E+04 -.366E-01 0.212E-01 -.105E+01 0.293E-03 0.230E-03 -.118E-02
0.292E+00 0.170E+00 0.288E+04 -.318E+00 -.167E+00 -.288E+04 0.285E-01 0.484E-02 -.104E+01 0.117E-04 0.279E-03 -.122E-02
-.186E+00 -.205E+00 0.287E+04 0.203E+00 0.236E+00 -.287E+04 -.115E-01 -.286E-01 -.103E+01 0.204E-04 0.174E-04 -.158E-02
-.123E+00 -.787E+00 0.288E+04 0.102E+00 0.783E+00 -.288E+04 0.172E-01 0.106E-01 -.105E+01 -.327E-03 -.483E-03 -.135E-02
-.773E+00 -.136E+00 0.288E+04 0.764E+00 0.140E+00 -.287E+04 0.535E-02 0.305E-02 -.102E+01 -.321E-03 -.225E-03 -.152E-02
0.876E-01 -.896E+00 0.288E+04 -.851E-01 0.910E+00 -.288E+04 0.420E-02 -.117E-01 -.998E+00 0.259E-04 -.346E-03 -.138E-02
-.204E+00 0.637E+00 0.288E+04 0.228E+00 -.634E+00 -.288E+04 -.287E-01 0.149E-02 -.108E+01 0.971E-05 0.307E-03 -.144E-02
-.144E+00 0.225E+00 0.288E+04 0.160E+00 -.217E+00 -.288E+04 -.134E-01 -.240E-02 -.104E+01 -.272E-04 0.376E-04 -.122E-02
-.297E+00 0.390E+00 0.288E+04 0.303E+00 -.380E+00 -.288E+04 -.656E-02 -.100E-01 -.101E+01 -.277E-03 0.166E-03 -.131E-02
-.686E-01 -.529E-01 0.288E+04 0.461E-01 0.535E-01 -.288E+04 0.264E-01 0.326E-03 -.104E+01 -.228E-03 -.123E-03 -.110E-02
0.796E+00 -.181E+01 0.107E+04 -.794E+00 0.183E+01 -.107E+04 -.608E-02 -.130E-01 -.416E+00 -.344E-03 -.616E-03 -.465E-02
-.976E+00 0.529E+00 0.107E+04 0.981E+00 -.517E+00 -.107E+04 -.196E-01 -.205E-01 -.422E+00 0.824E-04 -.675E-04 -.452E-02
-.215E+01 -.165E+01 0.107E+04 0.212E+01 0.170E+01 -.107E+04 0.245E-01 -.494E-01 -.418E+00 0.137E-03 -.414E-03 -.459E-02
0.445E+01 0.937E+00 0.107E+04 -.443E+01 -.918E+00 -.107E+04 -.434E-01 -.271E-01 -.408E+00 -.190E-03 -.395E-03 -.462E-02
-.550E+00 0.122E+01 0.107E+04 0.528E+00 -.121E+01 -.107E+04 0.260E-01 -.133E-01 -.396E+00 -.293E-03 0.835E-04 -.462E-02
0.222E+01 0.400E+01 0.107E+04 -.221E+01 -.400E+01 -.107E+04 -.801E-02 -.128E-01 -.395E+00 -.157E-03 0.357E-03 -.458E-02
0.103E+01 -.915E+00 0.107E+04 -.103E+01 0.945E+00 -.107E+04 -.527E-02 -.353E-01 -.376E+00 0.168E-03 0.252E-03 -.465E-02
0.210E+01 0.245E+01 0.107E+04 -.202E+01 -.245E+01 -.107E+04 -.839E-01 -.196E-01 -.450E+00 0.137E-03 0.531E-03 -.461E-02
-.376E+01 0.647E+00 0.107E+04 0.372E+01 -.588E+00 -.107E+04 0.532E-01 -.646E-01 -.454E+00 0.228E-03 -.883E-05 -.441E-02
-.971E+00 -.575E+01 0.107E+04 0.981E+00 0.576E+01 -.107E+04 -.351E-02 -.113E-01 -.373E+00 0.305E-03 -.345E-03 -.453E-02
0.380E+00 0.127E+01 0.107E+04 -.383E+00 -.128E+01 -.107E+04 0.159E-01 -.625E-02 -.424E+00 -.119E-03 -.380E-03 -.445E-02
0.219E+01 -.606E+01 0.107E+04 -.218E+01 0.605E+01 -.107E+04 -.109E-01 0.247E-01 -.381E+00 -.972E-04 -.565E-03 -.457E-02
-.266E+01 0.337E+01 0.107E+04 0.268E+01 -.337E+01 -.107E+04 -.684E-02 -.166E-01 -.411E+00 0.260E-03 0.614E-03 -.448E-02
-.631E+00 0.216E+00 0.107E+04 0.629E+00 -.228E+00 -.107E+04 0.358E-02 0.146E-01 -.437E+00 -.149E-03 0.156E-03 -.457E-02
-.157E+01 0.490E+01 0.107E+04 0.151E+01 -.488E+01 -.107E+04 0.837E-01 -.274E-01 -.436E+00 -.241E-03 0.435E-03 -.446E-02
0.226E+00 -.223E+01 0.106E+04 -.207E+00 0.211E+01 -.106E+04 -.176E-01 0.948E-01 -.485E+00 0.274E-03 0.352E-03 -.463E-02
0.800E+01 0.191E+02 -.748E+03 -.793E+01 -.190E+02 0.748E+03 -.452E-01 -.850E-01 0.284E+00 -.499E-04 0.186E-03 -.471E-02
0.160E+02 -.535E+01 -.744E+03 -.160E+02 0.534E+01 0.743E+03 -.298E-01 0.618E-02 0.314E+00 -.371E-04 -.465E-03 -.460E-02
0.120E+02 0.116E+02 -.764E+03 -.120E+02 -.115E+02 0.764E+03 -.473E-01 -.668E-01 0.369E+00 -.867E-04 0.203E-03 -.483E-02
0.331E+01 -.301E+01 -.761E+03 -.334E+01 0.296E+01 0.761E+03 0.670E-02 0.383E-01 0.436E+00 -.283E-03 -.386E-03 -.465E-02
0.242E+01 0.140E+02 -.767E+03 -.238E+01 -.140E+02 0.767E+03 -.435E-01 -.289E-01 0.445E+00 -.159E-03 0.291E-03 -.439E-02
-.412E+01 -.656E+01 -.772E+03 0.410E+01 0.654E+01 0.771E+03 0.286E-01 0.108E-01 0.450E+00 -.189E-03 -.358E-03 -.445E-02
0.295E+01 0.609E+01 -.771E+03 -.295E+01 -.612E+01 0.771E+03 0.595E-02 0.275E-01 0.452E+00 -.618E-05 0.214E-03 -.465E-02
0.689E+01 -.785E+01 -.766E+03 -.686E+01 0.790E+01 0.765E+03 -.270E-01 -.240E-01 0.427E+00 -.216E-03 -.280E-03 -.434E-02
-.156E+02 -.743E+01 -.751E+03 0.156E+02 0.737E+01 0.751E+03 0.978E-02 0.685E-01 0.481E+00 0.142E-03 -.268E-03 -.457E-02
-.935E+01 0.153E+02 -.742E+03 0.940E+01 -.152E+02 0.742E+03 -.279E-01 -.375E-01 0.590E+00 0.130E-03 0.384E-03 -.445E-02
-.411E+01 -.786E+01 -.736E+03 0.407E+01 0.787E+01 0.736E+03 0.680E-01 -.281E-01 0.243E+00 0.179E-03 -.346E-03 -.453E-02
-.988E+01 0.699E+01 -.766E+03 0.982E+01 -.700E+01 0.766E+03 0.459E-01 -.461E-02 0.433E+00 0.925E-05 0.408E-03 -.456E-02
-.670E+01 -.167E+02 -.758E+03 0.670E+01 0.166E+02 0.758E+03 0.136E-02 -.388E-02 0.456E+00 0.256E-03 -.274E-03 -.450E-02
-.142E+01 -.152E+01 -.771E+03 0.138E+01 0.154E+01 0.770E+03 0.396E-01 -.378E-01 0.489E+00 0.776E-04 0.416E-03 -.456E-02
0.412E+01 -.229E+02 -.771E+03 -.410E+01 0.227E+02 0.771E+03 -.195E-01 0.249E+00 0.126E+00 0.148E-03 -.218E-03 -.434E-02
-.410E+01 0.651E+01 -.767E+03 0.411E+01 -.647E+01 0.767E+03 0.271E-02 -.651E-01 0.485E+00 0.888E-04 0.492E-03 -.429E-02
0.133E+02 0.641E+02 -.245E+04 -.128E+02 -.646E+02 0.244E+04 -.473E+00 0.369E+00 0.618E+00 0.156E-03 0.682E-04 -.143E-02
0.279E+02 0.631E+02 -.260E+04 -.279E+02 -.632E+02 0.260E+04 -.472E-01 0.667E-01 0.103E+01 0.722E-04 0.126E-03 -.139E-02
0.755E+02 0.613E+02 -.251E+04 -.761E+02 -.625E+02 0.251E+04 0.498E+00 0.107E+01 0.210E+01 -.201E-05 0.878E-04 -.151E-02
-.931E+01 0.753E+02 -.258E+04 0.931E+01 -.753E+02 0.258E+04 -.660E-02 -.922E-01 0.719E+00 0.108E-03 0.297E-03 -.124E-02
0.234E+02 -.927E+02 -.244E+04 -.228E+02 0.938E+02 0.244E+04 -.539E+00 -.110E+01 0.245E+01 0.762E-04 -.246E-03 -.125E-02
0.141E+02 -.270E+02 -.261E+04 -.142E+02 0.272E+02 0.261E+04 0.915E-01 -.178E+00 0.967E+00 -.208E-04 0.652E-04 -.115E-02
0.561E+02 -.278E+02 -.257E+04 -.566E+02 0.280E+02 0.257E+04 0.480E+00 -.212E+00 0.129E+01 -.149E-03 -.234E-03 -.138E-02
0.790E+01 0.546E+01 -.263E+04 -.794E+01 -.540E+01 0.263E+04 0.303E-01 -.369E-01 0.102E+01 -.116E-03 -.900E-04 -.125E-02
0.124E+02 0.175E+02 -.263E+04 -.125E+02 -.176E+02 0.263E+04 0.112E-02 0.632E-01 0.102E+01 -.736E-04 0.190E-03 -.142E-02
-.571E+01 0.144E+02 -.261E+04 0.557E+01 -.144E+02 0.261E+04 0.113E+00 0.747E-02 0.104E+01 -.261E-03 0.786E-04 -.151E-02
-.310E+02 0.217E+02 -.261E+04 0.310E+02 -.217E+02 0.261E+04 0.997E-02 -.105E-01 0.992E+00 -.107E-03 0.398E-03 -.134E-02
-.851E+02 0.264E+02 -.252E+04 0.850E+02 -.265E+02 0.252E+04 0.119E+00 0.102E+00 0.428E+00 0.105E-03 0.596E-04 -.144E-02
-.175E+02 -.325E+02 -.262E+04 0.175E+02 0.324E+02 0.262E+04 0.199E-01 0.593E-01 0.105E+01 0.956E-04 -.197E-03 -.136E-02
-.465E+02 -.863E+02 -.248E+04 0.468E+02 0.861E+02 0.248E+04 -.265E+00 0.308E+00 0.163E+00 0.168E-03 -.276E-03 -.140E-02
-.434E+01 -.611E+02 -.260E+04 0.451E+01 0.613E+02 0.260E+04 -.170E+00 -.177E+00 0.105E+01 0.419E-04 -.563E-04 -.124E-02
-.445E+02 -.317E+02 -.260E+04 0.445E+02 0.317E+02 0.260E+04 0.761E-02 0.123E-01 0.103E+01 -.997E-04 -.268E-03 -.146E-02
-.648E+01 0.335E+02 -.209E+03 0.462E+01 -.343E+02 0.195E+03 0.135E+01 0.441E+00 0.101E+02 -.285E-05 0.157E-04 0.137E-03
-.233E+02 -.463E+01 -.227E+03 0.244E+02 0.278E+01 0.218E+03 -.975E+00 0.102E+01 0.765E+01 0.478E-05 -.198E-04 0.133E-03
-.248E+02 0.443E+02 -.317E+03 0.315E+02 -.499E+02 0.321E+03 -.599E+01 0.492E+01 -.357E+01 0.337E-04 -.148E-04 0.149E-03
0.904E+01 -.928E+02 -.339E+03 -.814E+01 0.101E+03 0.343E+03 -.111E+01 -.763E+01 -.324E+01 0.188E-04 -.303E-05 0.139E-03
-.114E+03 -.240E+03 -.171E+04 0.118E+03 0.275E+03 0.172E+04 -.413E+01 -.329E+02 -.958E+01 0.133E-05 -.116E-03 0.828E-03
0.174E+03 -.188E+02 -.183E+04 -.209E+03 0.341E+01 0.181E+04 0.338E+02 0.165E+02 0.223E+02 0.108E-03 -.736E-04 0.836E-03
-.187E+03 0.226E+03 -.173E+04 0.213E+03 -.247E+03 0.176E+04 -.263E+02 0.209E+02 -.286E+02 -.675E-04 0.926E-04 0.762E-03
0.259E+03 0.679E+02 -.171E+04 -.303E+03 -.718E+02 0.172E+04 0.457E+02 0.300E+01 -.564E+01 0.106E-03 -.284E-04 0.811E-03
-.114E+03 -.947E+01 -.182E+04 0.116E+03 0.146E+02 0.184E+04 -.172E+01 -.478E+01 -.195E+02 -.645E-05 -.341E-04 0.766E-03
-----------------------------------------------------------------------------------------------
-.405E+02 -.148E+01 0.301E+02 0.213E-12 0.401E-12 -.955E-11 0.405E+02 0.148E+01 -.300E+02 0.194E-03 -.191E-03 -.184E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99072 6.35987 0.03855 -0.004314 0.003585 -0.013161
9.60564 8.76057 0.03675 0.005842 0.005907 -0.025925
8.22040 6.35972 0.04122 0.003827 0.006687 -0.004288
6.83403 8.76083 0.04059 -0.004222 0.000156 0.003706
12.37659 3.95862 0.04003 0.000051 0.004327 -0.006954
10.99143 1.55904 0.03839 0.007987 -0.002063 -0.000057
9.60627 3.95928 0.03836 -0.001433 0.008864 -0.007359
2.67506 1.55918 0.03627 0.002581 0.007467 -0.029245
15.14906 8.76069 0.04250 0.005746 0.002045 0.013465
13.76226 6.36004 0.04007 -0.004092 0.006148 -0.016610
12.37624 8.76030 0.04006 -0.003729 0.007664 -0.014127
5.44794 6.35948 0.03966 0.006676 0.001680 -0.005258
8.21999 1.55868 0.03853 -0.004187 0.004123 -0.007954
6.83434 3.95908 0.04225 0.003157 0.005916 0.006779
5.44790 1.55864 0.04067 -0.000980 0.000190 -0.010941
4.06170 3.95870 0.04052 0.003630 0.000737 -0.009009
12.37682 7.15814 2.33288 -0.004323 -0.003283 -0.042646
10.99113 4.75779 2.33349 -0.014317 -0.008062 -0.024386
9.60450 7.16052 2.33435 -0.005601 -0.007385 -0.037162
13.76587 4.75846 2.33400 -0.020129 -0.008924 -0.072519
10.99031 9.55865 2.33432 0.003646 -0.003061 -0.033066
4.06283 2.35882 2.33452 -0.003663 -0.015341 -0.056705
8.22069 9.55986 2.32915 -0.001305 -0.004258 -0.044961
12.38044 2.35825 2.33520 -0.009592 -0.015840 -0.036157
8.21599 4.76050 2.33759 0.012036 -0.006053 -0.026030
6.83073 7.15597 2.33835 0.007032 0.003138 -0.021339
5.44635 4.75902 2.34016 0.013465 -0.012488 -0.065900
15.15082 7.15403 2.33795 0.005440 0.013236 -0.032777
9.60579 2.35773 2.33233 0.008627 -0.008937 -0.034880
13.76243 9.55772 2.33425 0.001418 0.002902 -0.026425
6.83017 2.35921 2.33619 0.015574 -0.008215 -0.030946
16.53517 9.55182 2.34000 0.001282 -0.025714 0.008898
5.45074 3.15376 4.59386 0.025164 -0.025998 -0.021793
4.05949 5.55027 4.58481 -0.013408 -0.003214 -0.020792
2.67623 3.15223 4.58690 -0.060824 -0.032202 -0.042518
12.37340 5.54881 4.58088 -0.024960 -0.008713 0.003360
6.83727 0.75467 4.58584 -0.000042 -0.000013 0.039684
10.98953 7.95079 4.58478 0.002222 -0.003933 0.028560
4.06057 0.75076 4.58298 0.002252 0.000392 0.027416
13.76213 7.95575 4.58290 0.000123 0.017978 0.027088
9.60371 5.54619 4.58938 -0.019722 0.012438 0.059584
8.22353 3.15228 4.58701 0.024505 -0.006138 0.062242
6.83199 5.55299 4.59758 0.026852 -0.015679 0.022775
10.98750 3.15188 4.58962 -0.009487 -0.007209 0.041616
8.21896 7.95427 4.58383 0.006174 -0.021726 0.051281
1.28629 0.75230 4.58173 -0.005964 -0.018224 0.039700
5.44868 7.93897 4.60857 -0.002182 -0.020757 0.091560
9.60473 0.75425 4.58538 0.012157 -0.021559 0.047291
6.85083 3.92570 6.88985 -0.028227 -0.038952 -0.090154
5.44761 1.53465 6.87923 0.017679 0.005480 0.045461
4.04256 3.91650 6.85841 -0.048980 -0.070764 -0.174552
8.21902 1.54408 6.90130 -0.000155 -0.020848 -0.040086
5.43922 6.33696 6.89262 0.042434 -0.059845 -0.129208
15.13986 8.75609 6.88106 -0.007344 -0.009919 0.065838
13.73654 6.35282 6.85751 -0.013268 -0.004817 -0.049042
12.37152 8.74773 6.88063 -0.005024 0.022714 0.022046
2.67152 1.53622 6.87946 -0.016573 -0.023354 0.027983
12.36649 3.94158 6.88129 -0.028850 -0.000379 0.037667
10.98924 1.54331 6.88258 -0.024860 0.006406 0.032348
9.60294 3.93735 6.91752 0.043623 0.014968 -0.084792
9.60376 8.74093 6.88122 -0.009541 -0.009719 0.013073
8.23038 6.34242 6.89596 -0.018920 0.051652 -0.202936
6.84023 8.75104 6.88142 0.003447 -0.016539 0.045422
10.98703 6.34246 6.88321 -0.031778 -0.013630 0.022323
8.53441 3.28989 9.52296 -0.508611 -0.392203 -4.176577
8.14621 5.43201 8.93793 0.119023 -0.834831 -1.298678
5.53633 4.86500 9.46633 0.680889 -0.735238 0.765887
4.98803 6.28331 9.44735 -0.203734 0.225878 0.328594
8.03438 5.59984 9.88949 -0.273755 1.296265 2.192775
4.84150 5.40160 9.06171 -0.690714 1.062511 -0.533687
8.67514 3.30873 10.42829 -0.643579 0.238396 4.362077
6.21486 4.41690 11.06949 1.490067 -0.837198 -0.389503
7.70502 4.54186 11.07575 0.167759 0.343376 -0.545394
-----------------------------------------------------------------------------------
total drift: -0.000285 0.000339 -0.004596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6017688287 eV
energy without entropy= -454.6014206542 energy(sigma->0) = -454.60165277
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.375 0.213 7.204 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.214 7.203 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.792
12 0.376 0.213 7.202 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.196 7.836
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.199 7.839
21 0.366 0.274 7.197 7.837
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.838
24 0.366 0.274 7.196 7.836
25 0.365 0.273 7.198 7.837
26 0.366 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.366 0.274 7.198 7.838
29 0.365 0.273 7.196 7.835
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.197 7.837
32 0.365 0.273 7.198 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.275 7.201 7.842
35 0.366 0.276 7.196 7.838
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.273 7.198 7.837
40 0.366 0.275 7.197 7.838
41 0.365 0.272 7.199 7.837
42 0.365 0.272 7.199 7.837
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.201 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.189 7.831
48 0.366 0.273 7.199 7.838
49 0.376 0.216 7.219 7.811
50 0.376 0.216 7.203 7.794
51 0.367 0.211 7.219 7.798
52 0.376 0.217 7.201 7.794
53 0.357 0.224 7.198 7.779
54 0.375 0.214 7.207 7.796
55 0.375 0.213 7.212 7.800
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.202 7.793
58 0.376 0.214 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.376 0.217 7.206 7.800
61 0.376 0.215 7.201 7.793
62 0.380 0.220 7.217 7.816
63 0.374 0.214 7.205 7.793
64 0.376 0.216 7.201 7.793
65 1.253 0.754 0.414 2.421
66 1.162 0.712 0.357 2.231
67 1.178 0.714 0.372 2.264
68 1.176 0.636 0.357 2.168
69 0.148 0.642 0.000 0.791
70 0.148 0.641 0.000 0.789
71 0.151 0.636 0.000 0.787
72 0.154 0.623 0.000 0.777
73 0.527 0.657 0.092 1.277
--------------------------------------------------
tot 29.59 21.65 462.46 513.70
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): 6023.252
User time (sec): 4964.998
System time (sec): 1058.254
Elapsed time (sec): 6027.987
Maximum memory used (kb): 223004.
Average memory used (kb): N/A
Minor page faults: 139188
Major page faults: 0
Voluntary context switches: 3406