iterations/neb0_image04_iter48_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 20:56:49
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 0.663 0.001- 3 2.77 7 2.77 10 2.77 5 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.410 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 25 2.80
26 2.80
4 0.160 0.913 0.001- 6 2.77 12 2.77 9 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.910 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 10 2.77 16 2.78 20 2.79 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80
29 2.80
8 0.161 0.163 0.001- 2 2.77 6 2.77 4 2.77 16 2.77 15 2.77 5 2.77 22 2.80 24 2.80
23 2.81
9 0.911 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.78 16 2.78 20 2.79 17 2.80
28 2.80
11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.78 27 2.80 28 2.80
26 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 12 2.77 15 2.77 16 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.78 10 2.78 20 2.79 27 2.80
22 2.80
17 0.744 0.746 0.080- 38 2.77 36 2.77 40 2.77 21 2.77 19 2.77 30 2.77 20 2.77 18 2.78
28 2.78 1 2.80 10 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 20 2.77 19 2.77 17 2.78 24 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 38 2.77 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
41 2.78 3 2.79 1 2.80 2 2.81
20 0.994 0.496 0.080- 34 2.75 36 2.77 35 2.77 17 2.77 28 2.77 18 2.77 27 2.78 22 2.78
24 2.78 5 2.79 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.76 19 2.77 23 2.77 17 2.77 22 2.77 38 2.77 30 2.77 37 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 35 2.76 33 2.76 23 2.77 21 2.77 27 2.77 24 2.77 31 2.77 39 2.78
20 2.78 15 2.79 8 2.80 16 2.80
23 0.244 0.996 0.080- 39 2.76 45 2.77 19 2.77 21 2.77 22 2.77 24 2.77 32 2.77 46 2.77
26 2.77 4 2.79 2 2.80 8 2.81
24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 22 2.77 32 2.77 18 2.78 46 2.78 44 2.78
20 2.78 6 2.79 8 2.80 5 2.80
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.77
47 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.495 0.080- 34 2.75 43 2.76 33 2.77 26 2.77 28 2.77 25 2.77 31 2.77 22 2.77
20 2.78 14 2.79 12 2.80 16 2.80
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.77 17 2.78
47 2.78 9 2.80 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 24 2.77 30 2.77 18 2.77 31 2.77 25 2.78 48 2.78
32 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.76 31 2.77 29 2.77 17 2.77 48 2.77 21 2.77 32 2.77
28 2.77 9 2.79 11 2.80 13 2.80
31 0.494 0.245 0.080- 33 2.75 30 2.77 37 2.77 42 2.77 29 2.77 21 2.77 27 2.77 25 2.77
22 2.77 13 2.80 14 2.80 15 2.80
32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.77 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.327 0.157- 31 2.75 22 2.76 37 2.76 51 2.76 39 2.77 43 2.77 27 2.77 34 2.78
42 2.78 49 2.79 35 2.79 50 2.82
34 0.077 0.578 0.157- 28 2.75 20 2.75 27 2.75 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.82
35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.76 20 2.77 36 2.77 39 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 20 2.77 35 2.77 38 2.77 44 2.77
34 2.77 40 2.79 58 2.82 64 2.82
37 0.578 0.079 0.158- 30 2.76 33 2.76 40 2.76 48 2.77 42 2.77 31 2.77 21 2.77 38 2.78
39 2.78 50 2.80 56 2.81 52 2.81
38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 23 2.76 21 2.76 45 2.77 33 2.77 35 2.77 38 2.77 46 2.78 22 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 28 2.76 48 2.76 37 2.76 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.79 56 2.81 54 2.81
41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 44 2.77 62 2.77 38 2.77 43 2.78
19 2.78 45 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.77 48 2.77 37 2.77 31 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.82 52 2.82
43 0.328 0.577 0.158- 25 2.76 27 2.76 26 2.76 47 2.76 33 2.77 41 2.78 34 2.78 42 2.78
45 2.79 62 2.79 53 2.80 49 2.81
44 0.827 0.328 0.158- 42 2.75 35 2.76 48 2.76 29 2.76 41 2.77 36 2.77 46 2.77 24 2.78
18 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.829 0.158- 26 2.76 46 2.76 19 2.76 23 2.77 39 2.77 38 2.77 47 2.77 41 2.78
62 2.79 43 2.79 61 2.80 63 2.82
46 0.078 0.078 0.158- 32 2.75 45 2.76 48 2.76 35 2.76 44 2.77 23 2.77 39 2.78 24 2.78
47 2.78 57 2.79 59 2.81 63 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 53 2.78 26 2.78 48 2.78
28 2.78 32 2.79 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.76 42 2.77 37 2.77 30 2.77 29 2.78
47 2.78 59 2.80 52 2.81 54 2.81
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.76 51 2.77 52 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.407 0.235- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.77 34 2.79 53 2.80 55 2.81
49 2.81
52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.658 0.237- 47 2.78 49 2.78 62 2.79 55 2.80 51 2.80 54 2.80 43 2.80 63 2.80
34 2.82
54 0.910 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.80 53 2.80 48 2.81
40 2.81
55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.80 34 2.80
51 2.81
56 0.661 0.911 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.81
40 2.81
57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.76 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.83
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.82
35 2.82
59 0.911 0.161 0.237- 52 2.76 57 2.76 58 2.77 60 2.77 63 2.77 54 2.77 48 2.80 44 2.81
46 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 42 2.82 44 2.82
41 2.83
61 0.411 0.911 0.237- 50 2.76 62 2.76 56 2.77 57 2.77 64 2.77 63 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.32 64 2.75 61 2.76 41 2.77 63 2.77 60 2.78 45 2.79 53 2.79
43 2.79 49 2.80
63 0.161 0.911 0.238- 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.80 38 2.81
36 2.82
65 0.588 0.350 0.328- 71 0.95 73 2.08 66 2.12
66 0.452 0.558 0.308- 69 0.98 65 2.12 62 2.32
67 0.242 0.507 0.331- 70 1.01 68 1.57
68 0.109 0.655 0.331- 70 0.98 67 1.57
69 0.430 0.587 0.340- 66 0.98
70 0.155 0.569 0.313- 68 0.98 67 1.01
71 0.601 0.343 0.361- 65 0.95
72 0.341 0.453 0.382-
73 0.462 0.478 0.381- 65 2.08
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)
0.660334420 0.662770400 0.000941660
0.410488300 0.912936290 0.000732650
0.410542670 0.662958270 0.001144280
0.160458900 0.912799280 0.001319680
0.910232890 0.412724480 0.000985810
0.910746470 0.162514950 0.001205280
0.660531670 0.412857750 0.001104470
0.160533460 0.162641070 0.000697860
0.910556570 0.912854100 0.001485390
0.910160810 0.663039620 0.000909280
0.660290440 0.912872740 0.001000090
0.160575710 0.662883140 0.001102900
0.660539160 0.162703210 0.001103090
0.410792760 0.412695510 0.001190750
0.410603270 0.162573160 0.001000810
0.160558600 0.412665140 0.000854240
0.743812110 0.745741070 0.079922000
0.743741390 0.495440640 0.080165510
0.493852460 0.745995360 0.079994780
0.993747060 0.495670850 0.079535080
0.494026950 0.995518610 0.080094050
0.244163570 0.245316150 0.079720230
0.244386240 0.995501620 0.079958850
0.994226050 0.244828450 0.079931210
0.494081860 0.495719090 0.080201050
0.243977040 0.745415100 0.080364060
0.244166310 0.495475340 0.079821490
0.994310820 0.745430560 0.080231960
0.744505380 0.245100750 0.080141610
0.743941870 0.995564930 0.080240470
0.494376970 0.245395330 0.080108910
0.994796910 0.994316140 0.080757830
0.328429910 0.327384730 0.157286990
0.077345600 0.577531460 0.156863090
0.076505510 0.327371120 0.156966710
0.827098400 0.577687810 0.157349680
0.577944290 0.078500340 0.157911060
0.577663230 0.828195450 0.157765390
0.327428210 0.078376010 0.157718850
0.827203830 0.829002210 0.157703770
0.578101990 0.577713480 0.157823970
0.579199550 0.327751420 0.157855280
0.327836470 0.577443770 0.157531880
0.827398620 0.327560500 0.158059070
0.327291260 0.828995820 0.157632750
0.077558410 0.077501980 0.157940620
0.078588380 0.826412330 0.158996460
0.828136050 0.077844160 0.158151250
0.413848370 0.407699040 0.236286020
0.411759080 0.159502390 0.237059550
0.160500550 0.406827730 0.234513300
0.661866560 0.160222060 0.237586200
0.162279760 0.658152980 0.236895430
0.910258760 0.911119100 0.237568390
0.908504770 0.661268380 0.235403330
0.660536430 0.911194640 0.237122610
0.160951640 0.159363400 0.236931510
0.910046480 0.410433760 0.236964050
0.910991140 0.160549500 0.237427490
0.661591680 0.410252370 0.238172020
0.411317310 0.910736410 0.237070080
0.411957070 0.661445480 0.235915460
0.161302760 0.911284920 0.237511690
0.660653250 0.660828730 0.237156260
0.587782660 0.349708750 0.328292100
0.452459440 0.558121710 0.307793600
0.241577400 0.506602660 0.330812060
0.108969000 0.655446510 0.330859290
0.429909230 0.586977890 0.339975750
0.154594210 0.569016750 0.312815670
0.601240550 0.342710480 0.360787160
0.341019730 0.452985370 0.382005810
0.462457550 0.477676750 0.381332430
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)
0.66033442 0.66277040 0.00094166
0.41048830 0.91293629 0.00073265
0.41054267 0.66295827 0.00114428
0.16045890 0.91279928 0.00131968
0.91023289 0.41272448 0.00098581
0.91074647 0.16251495 0.00120528
0.66053167 0.41285775 0.00110447
0.16053346 0.16264107 0.00069786
0.91055657 0.91285410 0.00148539
0.91016081 0.66303962 0.00090928
0.66029044 0.91287274 0.00100009
0.16057571 0.66288314 0.00110290
0.66053916 0.16270321 0.00110309
0.41079276 0.41269551 0.00119075
0.41060327 0.16257316 0.00100081
0.16055860 0.41266514 0.00085424
0.74381211 0.74574107 0.07992200
0.74374139 0.49544064 0.08016551
0.49385246 0.74599536 0.07999478
0.99374706 0.49567085 0.07953508
0.49402695 0.99551861 0.08009405
0.24416357 0.24531615 0.07972023
0.24438624 0.99550162 0.07995885
0.99422605 0.24482845 0.07993121
0.49408186 0.49571909 0.08020105
0.24397704 0.74541510 0.08036406
0.24416631 0.49547534 0.07982149
0.99431082 0.74543056 0.08023196
0.74450538 0.24510075 0.08014161
0.74394187 0.99556493 0.08024047
0.49437697 0.24539533 0.08010891
0.99479691 0.99431614 0.08075783
0.32842991 0.32738473 0.15728699
0.07734560 0.57753146 0.15686309
0.07650551 0.32737112 0.15696671
0.82709840 0.57768781 0.15734968
0.57794429 0.07850034 0.15791106
0.57766323 0.82819545 0.15776539
0.32742821 0.07837601 0.15771885
0.82720383 0.82900221 0.15770377
0.57810199 0.57771348 0.15782397
0.57919955 0.32775142 0.15785528
0.32783647 0.57744377 0.15753188
0.82739862 0.32756050 0.15805907
0.32729126 0.82899582 0.15763275
0.07755841 0.07750198 0.15794062
0.07858838 0.82641233 0.15899646
0.82813605 0.07784416 0.15815125
0.41384837 0.40769904 0.23628602
0.41175908 0.15950239 0.23705955
0.16050055 0.40682773 0.23451330
0.66186656 0.16022206 0.23758620
0.16227976 0.65815298 0.23689543
0.91025876 0.91111910 0.23756839
0.90850477 0.66126838 0.23540333
0.66053643 0.91119464 0.23712261
0.16095164 0.15936340 0.23693151
0.91004648 0.41043376 0.23696405
0.91099114 0.16054950 0.23742749
0.66159168 0.41025237 0.23817202
0.41131731 0.91073641 0.23707008
0.41195707 0.66144548 0.23591546
0.16130276 0.91128492 0.23751169
0.66065325 0.66082873 0.23715626
0.58778266 0.34970875 0.32829210
0.45245944 0.55812171 0.30779360
0.24157740 0.50660266 0.33081206
0.10896900 0.65544651 0.33085929
0.42990923 0.58697789 0.33997575
0.15459421 0.56901675 0.31281567
0.60124055 0.34271048 0.36078716
0.34101973 0.45298537 0.38200581
0.46245755 0.47767675 0.38133243
position of ions in cartesian coordinates (Angst):
10.99509471 6.36361398 0.02735749
9.61185792 8.76559083 0.02128525
8.22672033 6.36541782 0.03324409
6.83904778 8.76427532 0.03833989
12.37957695 3.96278903 0.02864016
10.99824721 1.56039317 0.03501629
9.61190359 3.96406863 0.03208752
2.68141068 1.56160412 0.02027452
15.15560857 8.76480168 0.04315416
13.76638701 6.36619891 0.02641678
12.38103666 8.76498065 0.02905503
5.45494548 6.36469646 0.03204191
8.22526771 1.56220076 0.03204743
6.84217422 3.96251087 0.03459416
5.45353288 1.56095208 0.02907595
4.06768507 3.96221928 0.02481773
12.38054708 7.16025987 2.32192692
10.99223536 4.75699123 2.32900147
9.61067940 7.16270145 2.32404135
13.76529907 4.75920160 2.31068596
10.99583335 9.55850796 2.32692538
4.06691433 2.35541189 2.31606501
8.22799789 9.55834483 2.32299750
12.38007754 2.35072922 2.32219449
8.22582901 4.75966478 2.33003399
6.83711928 7.15713006 2.33476983
5.45368940 4.75732441 2.31900686
15.15607962 7.15727850 2.33093200
9.61295924 2.35334372 2.32830712
13.76687153 9.55895270 2.33117924
6.84144388 2.35617214 2.32735710
16.54115335 9.54696240 2.34620979
5.45610969 3.14339633 4.56956652
4.05903899 5.54518921 4.55725120
2.66297393 3.14326566 4.56026162
12.37233908 5.54669041 4.57138782
6.84277244 0.75372386 4.58769726
10.99555292 7.95194859 4.58346520
4.06463682 0.75253010 4.58211310
13.76665651 7.95969472 4.58167499
9.61188340 5.54693689 4.58516709
8.23840002 3.14691712 4.58607672
6.83571980 5.54434726 4.57668117
10.98909962 3.14508400 4.59199731
8.22414105 7.95963337 4.57961168
1.28951051 0.74413807 4.58855605
5.45247597 7.93482789 4.61923075
9.61298565 0.74742352 4.59467536
6.84835378 3.91453709 6.86467893
5.44932458 1.53146797 6.88715185
4.03468209 3.90617117 6.81317714
8.22623033 1.53837791 6.90245230
5.44761670 6.31927966 6.88238376
15.14268890 8.74814301 6.90193488
13.73820788 6.34919228 6.83903466
12.37446147 8.74886831 6.88898389
2.66787740 1.53013345 6.88343197
12.36481176 3.94079460 6.88437734
10.99006447 1.54152183 6.89784139
9.60921302 3.93905298 6.91947178
9.60885415 8.74446860 6.88745777
8.23401556 6.35089271 6.85391327
6.84000879 8.74973514 6.90028760
10.98786600 6.34497097 6.88996150
8.45527943 3.35774122 9.53767753
8.11029119 5.35882580 8.94214665
5.48667015 4.86416377 9.61088844
4.84156253 6.29329339 9.61226059
8.02024206 5.63588945 9.87711575
4.86828565 5.46343492 9.08804990
8.56569114 3.29054708 10.48173742
6.29195248 4.34935542 11.09819039
7.77519670 4.58643060 11.07862708
--------------------------------------------------------------------------------------------------------
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 4604 (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) : 0.4227785E+04 (-0.2539330E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14316.168339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007302 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65964017
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -405211.66663547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15225177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00369407
eigenvalues EBANDS = 2471.26779623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.78450354 eV
energy without entropy = 4227.78080947 energy(sigma->0) = 4227.78327218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4332691E+04 (-0.3930176E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14316.168339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007302 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65964017
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -405211.66663547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15225177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00144168
eigenvalues EBANDS = -1861.41817426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.90660270 eV
energy without entropy = -104.90516102 energy(sigma->0) = -104.90612214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3215619E+03 (-0.3010407E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14316.168339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007302 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65964017
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -405211.66663547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15225177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00559748
eigenvalues EBANDS = -2182.98710328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.46849256 eV
energy without entropy = -426.47409004 energy(sigma->0) = -426.47035839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.8451148E+01 (-0.8344686E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14316.168339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007302 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65964017
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -405211.66663547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15225177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00944003
eigenvalues EBANDS = -2191.44209402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91964076 eV
energy without entropy = -434.92908078 energy(sigma->0) = -434.92278743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.2852526E+00 (-0.2843550E+00)
number of electron 674.0000010 magnetization 69.7834998
augmentation part 188.7340243 magnetization 54.6587204
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000341 electrons x Angstroem
Tr[quadrupol] -14316.168339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99186E+01 rms(broyden)= 0.99182E+01
rms(prec ) = 0.99860E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65964017
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -405211.66663547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.15225177
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00951075
eigenvalues EBANDS = -2191.72741730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.20489331 eV
energy without entropy = -435.21440406 energy(sigma->0) = -435.20806356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.5739768E+02 (-0.1147256E+02)
number of electron 674.0000011 magnetization 66.4979942
augmentation part 198.5284576 magnetization 48.0449758
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.115183 electrons x Angstroem
Tr[quadrupol] -14307.001716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000388 eV
added-field ion interaction 0.626650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67720E+01 rms(broyden)= 0.67719E+01
rms(prec ) = 0.69754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0558
1.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27859953
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404483.05759957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.69767927
PAW double counting = 52057.82651199 -50348.95341364
entropy T*S EENTRO = 0.00081935
eigenvalues EBANDS = -2782.11564017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.80721017 eV
energy without entropy = -377.80802952 energy(sigma->0) = -377.80748329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10035
total energy-change (2. order) :-0.1353926E+03 (-0.1731206E+02)
number of electron 674.0000010 magnetization 63.5631343
augmentation part 194.1526357 magnetization 52.6113122
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.812914 electrons x Angstroem
Tr[quadrupol] -14328.064450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.096153 eV
added-field ion interaction -42.317519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92464E+01 rms(broyden)= 0.92462E+01
rms(prec ) = 0.10559E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8577
1.3750 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.23866592
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -405273.76198120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.50648142
PAW double counting = 57122.25406795 -55458.95102595
entropy T*S EENTRO = 0.01670132
eigenvalues EBANDS = -2024.01854143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -513.19979891 eV
energy without entropy = -513.21650023 energy(sigma->0) = -513.20536602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10089
total energy-change (2. order) : 0.8447323E+02 (-0.7282953E+01)
number of electron 674.0000011 magnetization 62.0855111
augmentation part 199.8497259 magnetization 49.4944908
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.638515 electrons x Angstroem
Tr[quadrupol] -14319.431037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.078543 eV
added-field ion interaction 13.802998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58364E+01 rms(broyden)= 0.58362E+01
rms(prec ) = 0.73639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
1.6888 0.5246 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.37679269
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404755.06038656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.65352805
PAW double counting = 60148.89928617 -58518.99578073
entropy T*S EENTRO = -0.00314362
eigenvalues EBANDS = -2485.11270144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.72657237 eV
energy without entropy = -428.72342875 energy(sigma->0) = -428.72552450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) :-0.4088654E+02 (-0.4454693E+01)
number of electron 674.0000010 magnetization 59.7042504
augmentation part 199.3743827 magnetization 46.9632750
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.436849 electrons x Angstroem
Tr[quadrupol] -14311.283887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.173726 eV
added-field ion interaction -20.528234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75464E+01 rms(broyden)= 0.75462E+01
rms(prec ) = 0.10523E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8285
2.1558 0.7304 0.3038 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.95037772
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404547.29596357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.48174363
PAW double counting = 61007.53241020 -59385.58089107
entropy T*S EENTRO = 0.00626277
eigenvalues EBANDS = -2691.22288411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -469.61311137 eV
energy without entropy = -469.61937414 energy(sigma->0) = -469.61519896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10519
total energy-change (2. order) : 0.7296305E+02 (-0.4651306E+01)
number of electron 674.0000011 magnetization 57.8695712
augmentation part 201.5713028 magnetization 38.9596535
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.234323 electrons x Angstroem
Tr[quadrupol] -14319.284772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.044572 eV
added-field ion interaction 10.398044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45193E+01 rms(broyden)= 0.45189E+01
rms(prec ) = 0.52321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
2.3094 0.7432 0.3308 0.2651 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.00580980
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404716.58025408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.42919045
PAW double counting = 62120.01790229 -60508.09651858
entropy T*S EENTRO = 0.00362706
eigenvalues EBANDS = -2472.94565628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.65006628 eV
energy without entropy = -396.65369333 energy(sigma->0) = -396.65127529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9611
total energy-change (2. order) : 0.2122777E+02 (-0.8055761E+00)
number of electron 674.0000011 magnetization 56.9042161
augmentation part 201.5012552 magnetization 41.2686326
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.292560 electrons x Angstroem
Tr[quadrupol] -14319.548760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002504 eV
added-field ion interaction 2.464556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23480E+01 rms(broyden)= 0.23479E+01
rms(prec ) = 0.25545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
1.9871 0.7899 0.7899 0.2992 0.2992 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.11438928
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404761.31130705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.04268689
PAW double counting = 62667.19501625 -61058.68777513
entropy T*S EENTRO = 0.00909819
eigenvalues EBANDS = -2395.30024187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.42230038 eV
energy without entropy = -375.43139857 energy(sigma->0) = -375.42533311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) : 0.2162857E+00 (-0.6495465E+00)
number of electron 674.0000011 magnetization 55.8673866
augmentation part 201.1668888 magnetization 39.8163387
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.170644 electrons x Angstroem
Tr[quadrupol] -14317.743809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000852 eV
added-field ion interaction 1.946660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16820E+01 rms(broyden)= 0.16819E+01
rms(prec ) = 0.19047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6861
1.9510 0.8170 0.8170 0.5496 0.2804 0.2804 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59814626
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404735.28608787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.86250236
PAW double counting = 61854.03314806 -60234.61079898
entropy T*S EENTRO = 0.00083089
eigenvalues EBANDS = -2431.31958846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20601467 eV
energy without entropy = -375.20684557 energy(sigma->0) = -375.20629164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10060
total energy-change (2. order) :-0.1991997E+01 (-0.2108488E+00)
number of electron 674.0000011 magnetization 54.1492172
augmentation part 200.9631041 magnetization 38.2480740
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.021175 electrons x Angstroem
Tr[quadrupol] -14318.191387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.241556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12922E+01 rms(broyden)= 0.12921E+01
rms(prec ) = 0.13597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
2.0005 0.9149 0.9149 0.7076 0.2928 0.2928 0.1071 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89388083
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404756.31013377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.29375395
PAW double counting = 61871.47487433 -60251.44809131
entropy T*S EENTRO = -0.00650784
eigenvalues EBANDS = -2408.61162052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.19801127 eV
energy without entropy = -377.19150343 energy(sigma->0) = -377.19584199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.3450731E+01 (-0.1115406E+00)
number of electron 674.0000011 magnetization 51.8254716
augmentation part 200.7888148 magnetization 35.2721635
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.154675 electrons x Angstroem
Tr[quadrupol] -14319.098293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000700 eV
added-field ion interaction -1.764491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11701E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6666
2.0020 1.0310 1.0310 0.6522 0.3763 0.2855 0.2855 0.1071 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88714690
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404797.30462014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.67693238
PAW double counting = 62020.54748784 -60401.24795784
entropy T*S EENTRO = -0.00640732
eigenvalues EBANDS = -2365.71715665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.64874177 eV
energy without entropy = -380.64233445 energy(sigma->0) = -380.64660600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10917
total energy-change (2. order) :-0.5502432E+01 (-0.1733571E+00)
number of electron 674.0000011 magnetization 49.2372042
augmentation part 200.5187869 magnetization 33.0498920
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.180428 electrons x Angstroem
Tr[quadrupol] -14320.032697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000952 eV
added-field ion interaction -3.134932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10998E+01 rms(broyden)= 0.10998E+01
rms(prec ) = 0.13123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
1.9486 1.2620 1.2620 0.6343 0.5779 0.5779 0.2860 0.2860 0.1071 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51645351
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404840.86773944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98094429
PAW double counting = 61977.65995744 -60356.65515150
entropy T*S EENTRO = 0.00317080
eigenvalues EBANDS = -2325.30464154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.15117337 eV
energy without entropy = -386.15434417 energy(sigma->0) = -386.15223030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.5020861E+01 (-0.2147154E+00)
number of electron 674.0000011 magnetization 46.6075613
augmentation part 200.2021214 magnetization 31.5010046
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.077694 electrons x Angstroem
Tr[quadrupol] -14320.899684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction -1.118118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82650E+00 rms(broyden)= 0.82647E+00
rms(prec ) = 0.87658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7344
1.8428 1.4832 1.4832 0.9521 0.5806 0.5806 0.1071 0.2879 0.2879 0.2656
0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53404350
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404872.27591704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.88939922
PAW double counting = 61840.19048324 -60216.84295499
entropy T*S EENTRO = 0.00429633
eigenvalues EBANDS = -2300.18721765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.17203432 eV
energy without entropy = -391.17633065 energy(sigma->0) = -391.17346643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) :-0.4089289E+01 (-0.8497298E-01)
number of electron 674.0000011 magnetization 45.3473130
augmentation part 200.0977185 magnetization 30.7678684
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.001132 electrons x Angstroem
Tr[quadrupol] -14321.689191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.002782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67378E+00 rms(broyden)= 0.67375E+00
rms(prec ) = 0.69488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
1.8431 1.4822 1.4822 1.0036 0.5427 0.5427 0.5177 0.1071 0.2863 0.2863
0.2560 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64955589
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404893.94737230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.97383832
PAW double counting = 61783.48064380 -60159.27346662
entropy T*S EENTRO = -0.00118916
eigenvalues EBANDS = -2281.65916586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.26132286 eV
energy without entropy = -395.26013370 energy(sigma->0) = -395.26092647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) :-0.1191477E+01 (-0.2303498E-01)
number of electron 674.0000011 magnetization 41.7255456
augmentation part 200.0792980 magnetization 27.4797484
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.009066 electrons x Angstroem
Tr[quadrupol] -14321.911790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.031825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61731E+00 rms(broyden)= 0.61730E+00
rms(prec ) = 0.63410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7563
2.1201 2.1201 0.8108 0.8108 0.8778 0.8778 0.7627 0.1071 0.2870 0.2870
0.3151 0.2485 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68416053
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404898.16362675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.16863101
PAW double counting = 61780.23759883 -60156.11631059
entropy T*S EENTRO = -0.00475520
eigenvalues EBANDS = -2277.77433095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.45280006 eV
energy without entropy = -396.44804486 energy(sigma->0) = -396.45121499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11838
total energy-change (2. order) :-0.3407618E+01 (-0.9789005E-01)
number of electron 674.0000011 magnetization 39.0254087
augmentation part 200.1177449 magnetization 26.0644752
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.081668 electrons x Angstroem
Tr[quadrupol] -14322.053925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction -2.393660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61606E+00 rms(broyden)= 0.61605E+00
rms(prec ) = 0.64443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7597
2.4210 2.1862 0.9959 0.9959 0.7876 0.7876 0.7056 0.1071 0.3693 0.2871
0.2871 0.2717 0.2054 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25848282
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404900.23406142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.90654935
PAW double counting = 61744.27473689 -60120.24020685
entropy T*S EENTRO = -0.01446420
eigenvalues EBANDS = -2274.32728725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.86041759 eV
energy without entropy = -399.84595339 energy(sigma->0) = -399.85559619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11534
total energy-change (2. order) :-0.2029348E+01 (-0.5851948E-01)
number of electron 674.0000011 magnetization 36.4612050
augmentation part 200.1489494 magnetization 24.5807742
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.120828 electrons x Angstroem
Tr[quadrupol] -14322.124437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -5.343961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54321E+00 rms(broyden)= 0.54320E+00
rms(prec ) = 0.57204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7432
2.4840 2.2296 1.0401 1.0401 0.8403 0.8403 0.5608 0.1071 0.3751 0.3751
0.2870 0.2870 0.2574 0.2071 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.30794961
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404898.31147174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.55413779
PAW double counting = 61706.90205534 -60082.75487955
entropy T*S EENTRO = -0.02043010
eigenvalues EBANDS = -2274.08295982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.88976541 eV
energy without entropy = -401.86933532 energy(sigma->0) = -401.88295538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11655
total energy-change (2. order) :-0.2307914E+01 (-0.5044580E-01)
number of electron 674.0000011 magnetization 31.3926219
augmentation part 200.1402949 magnetization 20.6594738
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.115779 electrons x Angstroem
Tr[quadrupol] -14322.206535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction -5.466102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49658E+00 rms(broyden)= 0.49658E+00
rms(prec ) = 0.50629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8132
2.9222 2.0644 1.3457 1.3457 0.9504 0.9504 0.6189 0.5742 0.5742 0.1071
0.2868 0.2868 0.3232 0.2511 0.2070 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.18584313
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404894.22683451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.77316958
PAW double counting = 61674.59386774 -60050.30118291
entropy T*S EENTRO = -0.01915670
eigenvalues EBANDS = -2278.71921894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.19767955 eV
energy without entropy = -404.17852284 energy(sigma->0) = -404.19129398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13046
total energy-change (2. order) :-0.3688947E+01 (-0.1400646E+00)
number of electron 674.0000011 magnetization 23.6362559
augmentation part 200.0691356 magnetization 14.6753743
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.087406 electrons x Angstroem
Tr[quadrupol] -14322.492774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -4.126539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44310E+00 rms(broyden)= 0.44309E+00
rms(prec ) = 0.45754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
5.4676 2.0296 1.6149 1.6149 0.9484 0.9484 0.7014 0.5909 0.5909 0.1071
0.3991 0.2868 0.2868 0.3179 0.2500 0.2066 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.52557496
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404887.56903333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74581354
PAW double counting = 61655.87370314 -60031.94595170
entropy T*S EENTRO = -0.01060347
eigenvalues EBANDS = -2287.02196302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.88662681 eV
energy without entropy = -407.87602334 energy(sigma->0) = -407.88309232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14016
total energy-change (2. order) :-0.3461260E+01 (-0.2245322E+00)
number of electron 674.0000011 magnetization 22.6694899
augmentation part 200.0247011 magnetization 17.4311985
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.057256 electrons x Angstroem
Tr[quadrupol] -14322.734908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -2.361472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59317E+00 rms(broyden)= 0.59315E+00
rms(prec ) = 0.63029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9431
5.6645 2.0621 1.6420 1.6420 0.9519 0.9519 0.6962 0.5969 0.5969 0.4154
0.1071 0.2867 0.2867 0.3209 0.2498 0.2066 0.2019 0.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29077016
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404868.83300714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.84596014
PAW double counting = 61606.24844850 -59983.01985215
entropy T*S EENTRO = -0.02524081
eigenvalues EBANDS = -2307.37079845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34788670 eV
energy without entropy = -411.32264588 energy(sigma->0) = -411.33947309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10460
total energy-change (2. order) :-0.1309944E+01 (-0.6609710E-02)
number of electron 674.0000011 magnetization 22.6392361
augmentation part 200.0044603 magnetization 17.8990481
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.066749 electrons x Angstroem
Tr[quadrupol] -14322.634724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -2.553860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54711E+00 rms(broyden)= 0.54710E+00
rms(prec ) = 0.56626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9012
5.6257 2.0495 1.6303 1.6303 0.9496 0.9496 0.7026 0.5954 0.5954 0.4225
0.2867 0.2867 0.3217 0.1071 0.2498 0.2066 0.2021 0.1550 0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.09834746
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404863.16192308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.52299321
PAW double counting = 61590.68946419 -59967.54635135
entropy T*S EENTRO = -0.02403954
eigenvalues EBANDS = -2312.75215483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65783088 eV
energy without entropy = -412.63379134 energy(sigma->0) = -412.64981770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.2284985E+00 (-0.1258702E-02)
number of electron 674.0000011 magnetization 22.7739117
augmentation part 200.0072549 magnetization 18.0527930
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.067046 electrons x Angstroem
Tr[quadrupol] -14322.618229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -2.565203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54766E+00 rms(broyden)= 0.54766E+00
rms(prec ) = 0.56674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8708
5.6193 1.9974 1.6295 1.6295 0.9506 0.9506 0.6999 0.5971 0.5971 0.3853
0.4273 0.2867 0.2867 0.3220 0.1071 0.2499 0.2066 0.2023 0.1353 0.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.08700296
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404862.94914594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29257648
PAW double counting = 61590.18986111 -59967.05057846
entropy T*S EENTRO = -0.02385570
eigenvalues EBANDS = -2312.94802286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88632934 eV
energy without entropy = -412.86247364 energy(sigma->0) = -412.87837744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10580
total energy-change (2. order) : 0.3886335E-01 (-0.1986509E-03)
number of electron 674.0000011 magnetization 24.4426205
augmentation part 200.0081560 magnetization 19.6386671
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.068589 electrons x Angstroem
Tr[quadrupol] -14322.634950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction -2.624255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54649E+00 rms(broyden)= 0.54649E+00
rms(prec ) = 0.56560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
5.7111 1.9981 1.5101 1.5691 1.5691 0.9366 0.9366 0.7351 0.5931 0.5931
0.1071 0.3602 0.3602 0.3983 0.2868 0.2868 0.3184 0.2501 0.2067 0.2016
0.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02794470
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404863.95412437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33336722
PAW double counting = 61595.68884541 -59972.57410738
entropy T*S EENTRO = -0.02440762
eigenvalues EBANDS = -2311.86081702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84746599 eV
energy without entropy = -412.82305838 energy(sigma->0) = -412.83933012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14893
total energy-change (2. order) : 0.5680011E+00 (-0.6692445E-02)
number of electron 674.0000011 magnetization 28.3676189
augmentation part 200.0532526 magnetization 22.3963930
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.083634 electrons x Angstroem
Tr[quadrupol] -14322.742036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -3.199867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52120E+00 rms(broyden)= 0.52120E+00
rms(prec ) = 0.54518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9574
5.9461 2.8263 2.0394 1.5220 1.5220 0.9231 0.9231 0.7765 0.5572 0.5572
0.5139 0.5139 0.1071 0.3867 0.2867 0.2867 0.3186 0.2530 0.2479 0.2066
0.2014 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.45226564
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404870.70572299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97474866
PAW double counting = 61625.83841108 -60002.77374224
entropy T*S EENTRO = -0.02869632
eigenvalues EBANDS = -2304.55256176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.27946487 eV
energy without entropy = -412.25076855 energy(sigma->0) = -412.26989943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17264
total energy-change (2. order) : 0.1705018E+01 (-0.3772539E-01)
number of electron 674.0000011 magnetization 34.2430130
augmentation part 200.1539565 magnetization 25.7315717
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.105859 electrons x Angstroem
Tr[quadrupol] -14322.955689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction -4.050220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52234E+00 rms(broyden)= 0.52233E+00
rms(prec ) = 0.56864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
6.1641 5.3041 2.0787 1.5748 1.5748 0.9624 0.9624 0.6466 0.6466 0.6642
0.5822 0.5822 0.1071 0.4026 0.3879 0.2868 0.2868 0.3109 0.2558 0.2467
0.2066 0.2014 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.60178965
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404883.79630520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.94626209
PAW double counting = 61663.42443668 -60040.23997258
entropy T*S EENTRO = -0.01010632
eigenvalues EBANDS = -2291.01638382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.57444642 eV
energy without entropy = -410.56434011 energy(sigma->0) = -410.57107765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17765
total energy-change (2. order) : 0.2749765E+01 (-0.5517415E-01)
number of electron 674.0000011 magnetization 36.8799471
augmentation part 200.1778732 magnetization 26.5461211
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.185308 electrons x Angstroem
Tr[quadrupol] -14323.161329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001005 eV
added-field ion interaction -7.089981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74821E+00 rms(broyden)= 0.74820E+00
rms(prec ) = 0.77824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0240
6.1658 5.2957 2.0788 1.5747 1.5747 0.9623 0.9623 0.6466 0.6466 0.6644
0.5821 0.5821 0.1071 0.4025 0.3880 0.2868 0.2868 0.3109 0.2558 0.2467
0.2066 0.2014 0.1454 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.56135167
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404901.66031487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.14340089
PAW double counting = 61781.93126523 -60159.30224896
entropy T*S EENTRO = -0.00319100
eigenvalues EBANDS = -2270.01077732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.82468130 eV
energy without entropy = -407.82149030 energy(sigma->0) = -407.82361763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15721
total energy-change (2. order) : 0.1426250E+01 (-0.1348438E-01)
number of electron 674.0000011 magnetization 25.3117615
augmentation part 200.1625549 magnetization 14.3240244
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.215771 electrons x Angstroem
Tr[quadrupol] -14323.327993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001362 eV
added-field ion interaction -8.255493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85131E+00 rms(broyden)= 0.85131E+00
rms(prec ) = 0.87549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0040
8.2787 2.1949 1.5990 1.5990 1.5874 1.5874 0.9967 0.9967 0.6468 0.6468
0.6478 0.6478 0.4977 0.4977 0.4083 0.1071 0.2868 0.2868 0.3131 0.2565
0.2471 0.2065 0.2014 0.2174 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.39548278
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404911.93414820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.63680904
PAW double counting = 61842.87681566 -60220.53745186
entropy T*S EENTRO = 0.00046552
eigenvalues EBANDS = -2258.35223738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.39843138 eV
energy without entropy = -406.39889690 energy(sigma->0) = -406.39858656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17889
total energy-change (2. order) :-0.4918652E+01 (-0.2541354E+00)
number of electron 674.0000011 magnetization 19.5237301
augmentation part 200.1054504 magnetization 11.8014459
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.108594 electrons x Angstroem
Tr[quadrupol] -14322.299175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction -4.154849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48717E+00 rms(broyden)= 0.48715E+00
rms(prec ) = 0.51066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
10.9837 2.2119 1.7610 1.7610 1.6914 1.6914 1.0512 1.0512 0.7421 0.7421
0.6129 0.6129 0.5083 0.4750 0.4750 0.1071 0.2868 0.2868 0.3484 0.3111
0.2556 0.2473 0.2066 0.2013 0.2036 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.49714354
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404855.67568592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49254856
PAW double counting = 61587.67748996 -59964.28414397
entropy T*S EENTRO = -0.01525093
eigenvalues EBANDS = -2319.52501737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31708307 eV
energy without entropy = -411.30183214 energy(sigma->0) = -411.31199942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17359
total energy-change (2. order) :-0.1760708E+01 (-0.4805565E-01)
number of electron 674.0000011 magnetization 12.7784356
augmentation part 200.0960943 magnetization 7.8440694
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.058022 electrons x Angstroem
Tr[quadrupol] -14321.337827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -2.219940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49617E+00 rms(broyden)= 0.49615E+00
rms(prec ) = 0.50659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
14.7560 2.1563 1.7153 1.7153 1.8150 1.8150 1.1057 1.1057 0.8299 0.8299
0.5838 0.5838 0.5805 0.4872 0.4872 0.1071 0.3810 0.2868 0.2868 0.3144
0.2732 0.2584 0.2466 0.2066 0.2014 0.1955 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.43229893
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404809.33581953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35428708
PAW double counting = 61516.26049233 -59893.14570985
entropy T*S EENTRO = -0.02942920
eigenvalues EBANDS = -2367.12974434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.07779152 eV
energy without entropy = -413.04836231 energy(sigma->0) = -413.06798178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17141
total energy-change (2. order) :-0.1602961E+01 (-0.3417693E-01)
number of electron 674.0000011 magnetization 9.7428853
augmentation part 200.1790468 magnetization 7.6617933
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.028154 electrons x Angstroem
Tr[quadrupol] -14320.115575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.909178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49651E+00 rms(broyden)= 0.49649E+00
rms(prec ) = 0.51045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
16.7301 2.1016 1.8721 1.8721 1.6565 1.6565 1.1538 1.1538 0.8286 0.8286
0.6012 0.5353 0.5353 0.5470 0.5470 0.1071 0.3958 0.2868 0.2868 0.3207
0.2956 0.2956 0.2503 0.2387 0.2066 0.2014 0.1928 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56149295
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404750.19161211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23766726
PAW double counting = 61474.78790505 -59852.42174759
entropy T*S EENTRO = 0.00041549
eigenvalues EBANDS = -2428.17070625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68075214 eV
energy without entropy = -414.68116763 energy(sigma->0) = -414.68089064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14784
total energy-change (2. order) :-0.8039436E+00 (-0.4599765E-02)
number of electron 674.0000011 magnetization 8.9510820
augmentation part 200.2048907 magnetization 7.5677462
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.059494 electrons x Angstroem
Tr[quadrupol] -14319.566678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction 1.743742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39988E+00 rms(broyden)= 0.39988E+00
rms(prec ) = 0.41626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2512
16.9835 2.0805 1.8785 1.8785 1.6568 1.6568 1.1629 1.1629 0.8185 0.8185
0.6029 0.5500 0.5500 0.5221 0.5221 0.3898 0.1071 0.2867 0.2867 0.3149
0.2778 0.2778 0.2491 0.2521 0.2521 0.2066 0.2014 0.1923 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39597582
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404727.78154361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24919576
PAW double counting = 61460.51359332 -59838.32965450
entropy T*S EENTRO = 0.01317403
eigenvalues EBANDS = -2451.06126964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48469574 eV
energy without entropy = -415.49786977 energy(sigma->0) = -415.48908709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10717
total energy-change (2. order) :-0.8115839E-01 (-0.3912544E-03)
number of electron 674.0000011 magnetization 8.2276895
augmentation part 200.2068054 magnetization 6.9424787
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.063901 electrons x Angstroem
Tr[quadrupol] -14319.399093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction 1.300946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35477E+00 rms(broyden)= 0.35477E+00
rms(prec ) = 0.36937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
17.1931 2.0492 1.8806 1.8806 1.6724 1.6724 1.1704 1.1704 0.7958 0.7958
0.5357 0.5357 0.5997 0.5624 0.5624 0.4572 0.4572 0.3863 0.1071 0.2868
0.2868 0.3149 0.2647 0.2647 0.2479 0.1459 0.2014 0.2064 0.2074 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95316422
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404722.59115444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13064032
PAW double counting = 61463.80561729 -59841.67502735
entropy T*S EENTRO = 0.01522409
eigenvalues EBANDS = -2455.72015133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56585413 eV
energy without entropy = -415.58107822 energy(sigma->0) = -415.57092883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) :-0.1353064E+00 (-0.4811861E-03)
number of electron 674.0000011 magnetization 6.5177380
augmentation part 200.2064631 magnetization 5.3421329
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.060199 electrons x Angstroem
Tr[quadrupol] -14319.229019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 1.045961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31714E+00 rms(broyden)= 0.31714E+00
rms(prec ) = 0.32851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
18.3439 1.9463 1.9272 1.9272 1.4995 1.4995 1.1722 1.1722 1.0969 1.0969
0.7646 0.7646 0.5935 0.5935 0.5954 0.5121 0.5121 0.1071 0.4015 0.2868
0.2868 0.3475 0.3139 0.2736 0.2517 0.2433 0.2066 0.2014 0.1459 0.1928
0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69819227
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404717.35885779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97338196
PAW double counting = 61477.30469356 -59855.27123128
entropy T*S EENTRO = 0.01591298
eigenvalues EBANDS = -2460.57908526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70116051 eV
energy without entropy = -415.71707349 energy(sigma->0) = -415.70646484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13469
total energy-change (2. order) :-0.3744310E+00 (-0.2103831E-02)
number of electron 674.0000011 magnetization 3.7542504
augmentation part 200.2160403 magnetization 2.7596952
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.055837 electrons x Angstroem
Tr[quadrupol] -14318.672274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 0.470378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22329E+00 rms(broyden)= 0.22329E+00
rms(prec ) = 0.23438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
20.9788 2.3606 2.3606 1.6639 1.6639 1.6442 1.3457 1.3457 1.0549 1.0549
0.7874 0.7874 0.6228 0.6228 0.5731 0.5731 0.5092 0.5092 0.1071 0.3706
0.2868 0.2868 0.3172 0.3172 0.2587 0.2510 0.2444 0.2066 0.2014 0.1459
0.1927 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12262431
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404701.30805579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53534936
PAW double counting = 61519.12187127 -59897.42309360
entropy T*S EENTRO = 0.01325203
eigenvalues EBANDS = -2475.65337215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07559152 eV
energy without entropy = -416.08884355 energy(sigma->0) = -416.08000886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14420
total energy-change (2. order) :-0.2836567E+00 (-0.3278548E-02)
number of electron 674.0000011 magnetization 2.4336033
augmentation part 200.2407899 magnetization 1.8712475
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.090242 electrons x Angstroem
Tr[quadrupol] -14317.984503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 3.991200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13075E+00 rms(broyden)= 0.13075E+00
rms(prec ) = 0.14604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
21.8677 2.5765 2.5765 1.7844 1.7844 1.3440 1.3440 1.5293 1.0628 1.0628
0.7952 0.7952 0.6412 0.6412 0.6322 0.5791 0.5026 0.5026 0.3954 0.3954
0.1071 0.2868 0.2868 0.3152 0.2875 0.2579 0.2510 0.2435 0.2066 0.2014
0.1459 0.1927 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64329984
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404672.91112181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09618722
PAW double counting = 61552.44375279 -59931.14178009
entropy T*S EENTRO = 0.00479893
eigenvalues EBANDS = -2507.01021820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35924825 eV
energy without entropy = -416.36404719 energy(sigma->0) = -416.36084790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12640
total energy-change (2. order) :-0.1195550E+00 (-0.1234615E-02)
number of electron 674.0000011 magnetization 1.8699231
augmentation part 200.2445372 magnetization 1.5700108
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.109257 electrons x Angstroem
Tr[quadrupol] -14317.561317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction 6.462116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90328E-01 rms(broyden)= 0.90325E-01
rms(prec ) = 0.96981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
22.4456 2.6835 2.6835 1.8035 1.8035 1.6713 1.3440 1.3440 1.0616 1.0616
0.8623 0.8623 0.6397 0.6397 0.6763 0.5694 0.5694 0.5282 0.5282 0.1071
0.3723 0.2868 0.2868 0.3394 0.3132 0.2780 0.2549 0.2493 0.2432 0.2066
0.2014 0.1459 0.1927 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.11410492
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404657.24290657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90149421
PAW double counting = 61567.69168436 -59946.52282653
entropy T*S EENTRO = 0.00116878
eigenvalues EBANDS = -2524.93735554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47880329 eV
energy without entropy = -416.47997207 energy(sigma->0) = -416.47919288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11455
total energy-change (2. order) :-0.1650572E+00 (-0.5691605E-03)
number of electron 674.0000011 magnetization 1.1267732
augmentation part 200.2387042 magnetization 0.9426492
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.100525 electrons x Angstroem
Tr[quadrupol] -14317.231355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction 6.245581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82946E-01 rms(broyden)= 0.82944E-01
rms(prec ) = 0.86355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
23.3147 2.7240 2.7240 1.8687 1.6785 1.6785 1.3545 1.3545 1.0168 1.0168
0.9860 0.9860 0.7268 0.6384 0.6384 0.6433 0.6433 0.5103 0.5103 0.4499
0.1071 0.3773 0.2868 0.2868 0.3188 0.3188 0.2719 0.2533 0.2479 0.2435
0.2066 0.2014 0.1459 0.1927 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.89762307
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404649.01386669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72680382
PAW double counting = 61567.59779870 -59946.34700046
entropy T*S EENTRO = 0.00010624
eigenvalues EBANDS = -2533.02115825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64386050 eV
energy without entropy = -416.64396673 energy(sigma->0) = -416.64389591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.8930858E-01 (-0.3972956E-03)
number of electron 674.0000011 magnetization 0.5072941
augmentation part 200.2395106 magnetization 0.4723843
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.102520 electrons x Angstroem
Tr[quadrupol] -14316.980277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction 6.369552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66344E-01 rms(broyden)= 0.66344E-01
rms(prec ) = 0.69821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
23.7157 2.8448 2.8448 2.0597 1.6296 1.6296 1.3602 1.3602 1.0481 1.0481
0.9481 0.8076 0.8076 0.7713 0.7713 0.6393 0.6393 0.5085 0.5085 0.4936
0.1071 0.2868 0.2868 0.3652 0.3526 0.3183 0.2918 0.2655 0.2531 0.2468
0.2415 0.2066 0.2014 0.1459 0.1927 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.02158214
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404641.23671087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62017262
PAW double counting = 61551.86284088 -59930.45892777
entropy T*S EENTRO = -0.00028537
eigenvalues EBANDS = -2541.05767376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73316908 eV
energy without entropy = -416.73288371 energy(sigma->0) = -416.73307395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11001
total energy-change (2. order) :-0.4901395E-01 (-0.4366942E-03)
number of electron 674.0000011 magnetization -0.2437063
augmentation part 200.2370434 magnetization -0.1574907
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.106519 electrons x Angstroem
Tr[quadrupol] -14316.773259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction 6.617974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66684E-01 rms(broyden)= 0.66683E-01
rms(prec ) = 0.69715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
24.0224 3.0880 3.0880 2.1580 1.6263 1.6263 1.3628 1.3628 1.2718 1.0909
1.0909 0.8311 0.8311 0.7351 0.7351 0.6374 0.6374 0.5092 0.5092 0.5158
0.4414 0.1071 0.3815 0.2868 0.2868 0.3165 0.3165 0.2711 0.2545 0.2486
0.2430 0.2066 0.2014 0.1459 0.1927 0.1721 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.26997975
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404634.63471295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56484319
PAW double counting = 61536.41777598 -59914.85998272
entropy T*S EENTRO = 0.00038542
eigenvalues EBANDS = -2548.05630476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78218303 eV
energy without entropy = -416.78256845 energy(sigma->0) = -416.78231150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11918
total energy-change (2. order) :-0.6542821E-01 (-0.8031715E-03)
number of electron 674.0000011 magnetization -0.3886267
augmentation part 200.2290704 magnetization -0.1557716
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.104906 electrons x Angstroem
Tr[quadrupol] -14316.437063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction 6.204757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74500E-01 rms(broyden)= 0.74499E-01
rms(prec ) = 0.78849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
24.1472 3.2123 3.2123 2.1606 1.6085 1.6085 1.3626 1.3626 1.4155 1.1019
1.1019 0.8639 0.8639 0.8112 0.8112 0.6320 0.6320 0.5542 0.5542 0.5095
0.5095 0.1071 0.3707 0.3707 0.2868 0.2868 0.3111 0.3111 0.2710 0.2530
0.2482 0.2428 0.2066 0.2014 0.1459 0.1927 0.1722 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.85677244
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404625.36852331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49718400
PAW double counting = 61525.19608253 -59903.48978688
entropy T*S EENTRO = 0.00117700
eigenvalues EBANDS = -2557.05635009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84761124 eV
energy without entropy = -416.84878824 energy(sigma->0) = -416.84800357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11244
total energy-change (2. order) :-0.4522017E-01 (-0.4014376E-03)
number of electron 674.0000011 magnetization -0.4699530
augmentation part 200.2195815 magnetization -0.2124014
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.094753 electrons x Angstroem
Tr[quadrupol] -14316.208793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction 5.321519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62505E-01 rms(broyden)= 0.62505E-01
rms(prec ) = 0.64817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
24.3743 3.8423 2.3374 2.3374 2.0712 1.6029 1.6029 1.3619 1.3619 1.0503
1.0503 1.0363 0.8512 0.8512 0.7286 0.6311 0.6311 0.6206 0.6206 0.5083
0.5083 0.4442 0.1071 0.3827 0.2868 0.2868 0.3194 0.3194 0.2907 0.2665
0.2532 0.2478 0.2425 0.2066 0.2014 0.1459 0.1927 0.1721 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.97359450
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404620.39729691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44943418
PAW double counting = 61528.40501714 -59906.70390969
entropy T*S EENTRO = 0.00108552
eigenvalues EBANDS = -2561.13658921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89283141 eV
energy without entropy = -416.89391693 energy(sigma->0) = -416.89319325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.5007892E-01 (-0.3210746E-03)
number of electron 674.0000011 magnetization -0.6345719
augmentation part 200.2200780 magnetization -0.3726410
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.084572 electrons x Angstroem
Tr[quadrupol] -14316.021623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction 4.497405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53324E-01 rms(broyden)= 0.53323E-01
rms(prec ) = 0.55909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
24.5366 4.4703 2.5346 2.5346 2.0499 1.6032 1.6032 1.3617 1.3617 1.0417
1.0417 0.9409 0.8780 0.8780 0.7279 0.7279 0.6319 0.6319 0.5591 0.5591
0.5084 0.5084 0.1071 0.3798 0.3798 0.2868 0.2868 0.3172 0.3172 0.2738
0.2625 0.2523 0.2473 0.2427 0.2066 0.2014 0.1459 0.1927 0.1721 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.14953332
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404615.52788511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38076249
PAW double counting = 61528.74427922 -59907.09831734
entropy T*S EENTRO = 0.00098894
eigenvalues EBANDS = -2565.10810492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94291033 eV
energy without entropy = -416.94389927 energy(sigma->0) = -416.94323998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11768
total energy-change (2. order) :-0.3304433E-01 (-0.5593041E-03)
number of electron 674.0000011 magnetization -0.6591801
augmentation part 200.2243487 magnetization -0.3888356
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.073184 electrons x Angstroem
Tr[quadrupol] -14315.794562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction 3.673489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47594E-01 rms(broyden)= 0.47594E-01
rms(prec ) = 0.49294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
24.5261 5.6706 2.7377 2.7377 2.0621 1.3622 1.3622 1.6071 1.6071 1.1944
1.1944 1.0331 1.0331 0.8139 0.8139 0.6353 0.6353 0.6438 0.6438 0.6408
0.5100 0.5100 0.5018 0.1071 0.3744 0.2868 0.2868 0.3508 0.3126 0.3126
0.2721 0.2539 0.2502 0.2442 0.2426 0.1459 0.2066 0.2014 0.1927 0.1721
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.32567041
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404608.93671911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33119630
PAW double counting = 61522.85990304 -59901.22432741
entropy T*S EENTRO = 0.00116848
eigenvalues EBANDS = -2570.84867945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97595466 eV
energy without entropy = -416.97712314 energy(sigma->0) = -416.97634416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12379
total energy-change (2. order) :-0.9083707E-01 (-0.7465041E-03)
number of electron 674.0000011 magnetization -0.4600665
augmentation part 200.2259245 magnetization -0.2190907
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.055126 electrons x Angstroem
Tr[quadrupol] -14315.582780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 2.438081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43025E-01 rms(broyden)= 0.43025E-01
rms(prec ) = 0.44107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
24.4404 6.9728 2.7696 2.7696 2.1070 1.3625 1.3625 1.5614 1.5614 1.3806
1.3806 1.0519 1.0519 0.8286 0.8286 0.6341 0.6341 0.6669 0.6669 0.6176
0.5090 0.5090 0.5431 0.1071 0.3817 0.3817 0.2868 0.2868 0.3309 0.3103
0.3103 0.2706 0.1459 0.2545 0.2491 0.2441 0.2417 0.2066 0.2014 0.1927
0.1721 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09032973
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404604.07117037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24816324
PAW double counting = 61519.57060427 -59897.91010725
entropy T*S EENTRO = 0.00104292
eigenvalues EBANDS = -2574.51148734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06679173 eV
energy without entropy = -417.06783465 energy(sigma->0) = -417.06713937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11786
total energy-change (2. order) :-0.9391605E-01 (-0.4176128E-03)
number of electron 674.0000011 magnetization -0.3575835
augmentation part 200.2254241 magnetization -0.1867501
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.042604 electrons x Angstroem
Tr[quadrupol] -14315.500137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 1.757152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29915E-01 rms(broyden)= 0.29915E-01
rms(prec ) = 0.30543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
24.5095 7.5678 2.9297 2.9297 2.0215 1.3627 1.3627 1.5368 1.5368 1.5255
1.5255 1.0459 1.0459 0.8393 0.8393 0.7209 0.7209 0.6349 0.6349 0.6612
0.5078 0.5078 0.5572 0.5029 0.1071 0.3840 0.3735 0.2868 0.2868 0.3193
0.3193 0.3003 0.1459 0.2708 0.2539 0.2489 0.2438 0.2414 0.2066 0.2014
0.1927 0.1721 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40943712
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.72159742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16642021
PAW double counting = 61523.35188119 -59901.70783112
entropy T*S EENTRO = 0.00056171
eigenvalues EBANDS = -2575.17541254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16070778 eV
energy without entropy = -417.16126949 energy(sigma->0) = -417.16089501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11030
total energy-change (2. order) :-0.4581626E-01 (-0.1575437E-03)
number of electron 674.0000011 magnetization -0.2348635
augmentation part 200.2280330 magnetization -0.1063905
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.037027 electrons x Angstroem
Tr[quadrupol] -14315.478620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.416677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21205E-01 rms(broyden)= 0.21204E-01
rms(prec ) = 0.21592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
24.5222 8.7436 3.1290 3.1290 1.9752 1.9752 1.3627 1.3627 1.5827 1.5827
1.3266 1.0472 1.0472 0.8377 0.8377 0.7927 0.7927 0.7228 0.6349 0.6349
0.5842 0.5842 0.5091 0.5091 0.4799 0.1071 0.3676 0.3676 0.2868 0.2868
0.3161 0.3161 0.2979 0.1459 0.2708 0.2539 0.2489 0.2436 0.2414 0.2066
0.2014 0.1927 0.1721 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.06897499
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.22852035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11911157
PAW double counting = 61525.13389117 -59903.51450095
entropy T*S EENTRO = 0.00029226
eigenvalues EBANDS = -2575.30160579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20652404 eV
energy without entropy = -417.20681630 energy(sigma->0) = -417.20662146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11491
total energy-change (2. order) :-0.4810775E-01 (-0.1960673E-03)
number of electron 674.0000011 magnetization -0.0993953
augmentation part 200.2318656 magnetization -0.0188053
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.028745 electrons x Angstroem
Tr[quadrupol] -14315.455247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.014015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14986E-01 rms(broyden)= 0.14985E-01
rms(prec ) = 0.15513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
24.2946 10.0335 2.5628 2.5628 2.4752 1.8494 1.8494 1.2881 1.2881 0.9659
0.9659 0.8268 0.8268 0.7608 0.7608 0.6040 0.6040 0.5300 0.5300 0.5004
0.1343 0.4032 0.4032 0.3741 0.3679 0.1553 0.1685 0.1717 0.3183 0.3183
0.3153 0.1925 0.2012 0.2074 0.2842 0.2703 0.2539 0.2483 0.2437 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66632834
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404601.76743331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07091178
PAW double counting = 61528.85970583 -59907.27031424
entropy T*S EENTRO = 0.00018578
eigenvalues EBANDS = -2575.32984903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25463179 eV
energy without entropy = -417.25481757 energy(sigma->0) = -417.25469371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11090
total energy-change (2. order) :-0.3950472E-01 (-0.1098981E-03)
number of electron 674.0000011 magnetization -0.0498089
augmentation part 200.2334044 magnetization -0.0109638
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.020237 electrons x Angstroem
Tr[quadrupol] -14315.436052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.653502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10228E-01 rms(broyden)= 0.10228E-01
rms(prec ) = 0.10780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
24.1701 10.7450 2.7896 2.4584 2.4584 1.8662 1.8662 1.2902 1.2902 0.9702
0.9702 0.8773 0.8773 0.7953 0.7953 0.6583 0.6583 0.5249 0.5249 0.4995
0.4995 0.4085 0.1349 0.3842 0.3683 0.1550 0.3495 0.1685 0.1717 0.3167
0.3167 0.3029 0.1925 0.2012 0.2074 0.2705 0.2641 0.2538 0.2482 0.2437
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30582762
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404601.75053509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03839222
PAW double counting = 61533.31540303 -59911.73712545
entropy T*S EENTRO = 0.00010762
eigenvalues EBANDS = -2574.98203952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29413651 eV
energy without entropy = -417.29424413 energy(sigma->0) = -417.29417238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.1638374E-01 (-0.2901516E-04)
number of electron 674.0000011 magnetization -0.0661663
augmentation part 200.2335600 magnetization -0.0440453
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.016306 electrons x Angstroem
Tr[quadrupol] -14315.434464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.477911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85353E-02 rms(broyden)= 0.85351E-02
rms(prec ) = 0.91902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
24.1465 11.2256 3.1267 2.3163 2.3163 1.8472 1.8472 1.2914 1.2914 1.6466
0.9359 0.9359 0.7824 0.7824 0.7498 0.7498 0.6441 0.5266 0.5266 0.5337
0.5337 0.1338 0.4029 0.3868 0.3868 0.3569 0.1571 0.1685 0.1716 0.3300
0.3171 0.3171 0.2991 0.1925 0.2013 0.2074 0.2710 0.2413 0.2436 0.2537
0.2490 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13024070
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404601.99759660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02492427
PAW double counting = 61534.43245975 -59912.85201323
entropy T*S EENTRO = 0.00009981
eigenvalues EBANDS = -2574.56446801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31052025 eV
energy without entropy = -417.31062006 energy(sigma->0) = -417.31055352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9626
total energy-change (2. order) :-0.1062504E-01 (-0.1696563E-04)
number of electron 674.0000011 magnetization -0.0835587
augmentation part 200.2341809 magnetization -0.0634596
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.014595 electrons x Angstroem
Tr[quadrupol] -14315.429631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.384236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69357E-02 rms(broyden)= 0.69356E-02
rms(prec ) = 0.73363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
24.1169 11.5966 3.2209 2.1714 2.1714 2.1365 1.8768 1.8768 1.3007 1.3007
0.9892 0.9892 0.8325 0.8325 0.7468 0.7468 0.5292 0.5292 0.6176 0.5941
0.5941 0.4505 0.4128 0.1342 0.3885 0.3710 0.3544 0.1568 0.1685 0.1716
0.3326 0.3138 0.3138 0.2936 0.1924 0.2013 0.2074 0.2705 0.2540 0.2483
0.2413 0.2437 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03656725
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404601.93968941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01131733
PAW double counting = 61533.87757806 -59912.29628828
entropy T*S EENTRO = 0.00009146
eigenvalues EBANDS = -2574.52655476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32114529 eV
energy without entropy = -417.32123675 energy(sigma->0) = -417.32117577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8809
total energy-change (2. order) :-0.4109791E-02 (-0.7057472E-05)
number of electron 674.0000011 magnetization -0.0749003
augmentation part 200.2343268 magnetization -0.0524455
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.013933 electrons x Angstroem
Tr[quadrupol] -14315.423561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.325228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62172E-02 rms(broyden)= 0.62170E-02
rms(prec ) = 0.64088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
24.0757 11.7675 3.2626 2.2352 2.1737 2.1737 1.9134 1.9134 1.2972 1.2972
0.9882 0.9882 0.8736 0.8736 0.7563 0.7563 0.6292 0.6292 0.5273 0.5273
0.6082 0.4499 0.4499 0.1346 0.3903 0.3733 0.3531 0.3531 0.1557 0.1685
0.1717 0.3163 0.3163 0.3130 0.2883 0.1925 0.2013 0.2073 0.2708 0.2538
0.2482 0.2399 0.2424 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97756009
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404601.85172585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00453476
PAW double counting = 61533.12671759 -59911.54594040
entropy T*S EENTRO = 0.00010293
eigenvalues EBANDS = -2574.55233727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32525508 eV
energy without entropy = -417.32535801 energy(sigma->0) = -417.32528939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7586
total energy-change (2. order) :-0.1561427E-02 (-0.2708614E-05)
number of electron 674.0000011 magnetization -0.0489344
augmentation part 200.2339739 magnetization -0.0277069
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.013147 electrons x Angstroem
Tr[quadrupol] -14315.422000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.267648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50867E-02 rms(broyden)= 0.50866E-02
rms(prec ) = 0.52790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
16.3035 11.8515 2.8399 2.2010 2.1882 2.1882 1.6245 1.6245 1.1231 1.1231
0.8610 0.8610 0.8512 0.8512 0.6859 0.6859 0.6089 0.5572 0.4895 0.3755
0.3755 0.1402 0.3847 0.1615 0.1695 0.1706 0.3487 0.3256 0.3256 0.3261
0.1924 0.2019 0.3012 0.2795 0.2721 0.2561 0.2547 0.2366 0.2400 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91998020
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404601.97369606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00306221
PAW double counting = 61532.92013020 -59911.33996414
entropy T*S EENTRO = 0.00007622
eigenvalues EBANDS = -2574.37223821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32681650 eV
energy without entropy = -417.32689273 energy(sigma->0) = -417.32684191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7413
total energy-change (2. order) :-0.6970047E-03 (-0.2706404E-05)
number of electron 674.0000011 magnetization -0.0302373
augmentation part 200.2329751 magnetization -0.0134532
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.011877 electrons x Angstroem
Tr[quadrupol] -14315.423456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.170928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33138E-02 rms(broyden)= 0.33136E-02
rms(prec ) = 0.35989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
16.2796 11.9863 2.9663 2.2562 2.2562 2.1863 1.6323 1.6323 1.1244 1.1244
0.9944 0.9944 0.8604 0.8604 0.6490 0.6490 0.6558 0.5107 0.5107 0.4259
0.3810 0.3810 0.3875 0.1398 0.1664 0.1704 0.1704 0.1925 0.2020 0.3335
0.3335 0.3295 0.3215 0.2973 0.2729 0.2719 0.2560 0.2547 0.2360 0.2452
0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82326139
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.36550113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00556852
PAW double counting = 61532.83784374 -59911.25413060
entropy T*S EENTRO = 0.00006573
eigenvalues EBANDS = -2573.89045423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32751351 eV
energy without entropy = -417.32757924 energy(sigma->0) = -417.32753542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6974
total energy-change (2. order) :-0.4381306E-03 (-0.1415858E-05)
number of electron 674.0000011 magnetization -0.0351195
augmentation part 200.2326990 magnetization -0.0229980
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.011114 electrons x Angstroem
Tr[quadrupol] -14315.422855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.126791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23826E-02 rms(broyden)= 0.23823E-02
rms(prec ) = 0.26540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
16.2613 11.9928 3.2900 2.3721 2.3721 2.1806 1.6803 1.6803 1.1392 1.1392
1.2484 0.8664 0.8664 0.9495 0.6794 0.6346 0.6346 0.5953 0.5953 0.4590
0.3789 0.3789 0.3841 0.1397 0.1665 0.1705 0.1705 0.3566 0.2020 0.1924
0.3358 0.3226 0.3226 0.3057 0.2922 0.2320 0.2735 0.2672 0.2401 0.2453
0.2528 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77912492
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.53485824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00561929
PAW double counting = 61532.68900188 -59911.10468578
entropy T*S EENTRO = 0.00005426
eigenvalues EBANDS = -2573.67804104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32795164 eV
energy without entropy = -417.32800590 energy(sigma->0) = -417.32796973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6929
total energy-change (2. order) :-0.5033076E-03 (-0.1306213E-05)
number of electron 674.0000011 magnetization -0.0242607
augmentation part 200.2324998 magnetization -0.0112754
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.008810 electrons x Angstroem
Tr[quadrupol] -14315.440687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.494777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28903E-02 rms(broyden)= 0.28901E-02
rms(prec ) = 0.35484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
16.4323 12.0037 3.5998 2.4326 2.4326 2.1681 1.6965 1.6965 1.1449 1.1449
1.3559 0.8714 0.8714 0.9975 0.7558 0.6578 0.6578 0.5885 0.5885 0.1269
0.4376 0.4323 0.3894 0.3894 0.1490 0.3755 0.1683 0.1720 0.3424 0.3424
0.3181 0.3181 0.1924 0.2025 0.2149 0.2982 0.2751 0.2716 0.2616 0.2540
0.2408 0.2478 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14711291
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.59713028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00463562
PAW double counting = 61532.27859897 -59910.69339601
entropy T*S EENTRO = 0.00004361
eigenvalues EBANDS = -2573.98415283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32845495 eV
energy without entropy = -417.32849855 energy(sigma->0) = -417.32846948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6639
total energy-change (2. order) :-0.2801392E-03 (-0.7323197E-06)
number of electron 674.0000011 magnetization -0.0158924
augmentation part 200.2323565 magnetization -0.0056277
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.007156 electrons x Angstroem
Tr[quadrupol] -14315.447166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.551358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20973E-02 rms(broyden)= 0.20971E-02
rms(prec ) = 0.27159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
16.4342 12.0230 4.1836 2.4786 2.4786 2.1381 1.7081 1.7081 1.1432 1.1432
1.4643 1.0900 0.8683 0.8683 0.7831 0.7831 0.6501 0.6501 0.5831 0.5831
0.4724 0.3869 0.3869 0.1319 0.3880 0.1481 0.3569 0.3569 0.1682 0.1721
0.3260 0.3198 0.3198 0.1924 0.2119 0.2028 0.2966 0.2751 0.2695 0.2614
0.2536 0.2405 0.2469 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20369444
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.67844103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00470243
PAW double counting = 61532.15364170 -59910.56739228
entropy T*S EENTRO = 0.00004988
eigenvalues EBANDS = -2573.96082330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32873509 eV
energy without entropy = -417.32878496 energy(sigma->0) = -417.32875171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6651
total energy-change (2. order) :-0.3433313E-03 (-0.6547329E-06)
number of electron 674.0000011 magnetization -0.0060141
augmentation part 200.2323995 magnetization 0.0018897
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.007023 electrons x Angstroem
Tr[quadrupol] -14315.449845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.603930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15292E-02 rms(broyden)= 0.15287E-02
rms(prec ) = 0.17599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
10.9346 10.9346 3.8850 2.0853 2.0853 2.0777 1.3266 1.3266 1.6720 1.6720
1.0384 1.0384 0.7604 0.7604 0.7931 0.7039 0.0501 0.6156 0.5645 0.5645
0.4544 0.1383 0.1682 0.1722 0.1852 0.1926 0.3737 0.3737 0.3515 0.3515
0.3245 0.3097 0.3097 0.2932 0.2709 0.2677 0.2527 0.2385 0.2454 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25626621
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.71977421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00464253
PAW double counting = 61532.17009801 -59910.58365052
entropy T*S EENTRO = 0.00006118
eigenvalues EBANDS = -2573.97255468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32907842 eV
energy without entropy = -417.32913960 energy(sigma->0) = -417.32909881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6600
total energy-change (2. order) :-0.6891809E-04 (-0.4884602E-06)
number of electron 674.0000011 magnetization -0.0132277
augmentation part 200.2325677 magnetization -0.0086325
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.006934 electrons x Angstroem
Tr[quadrupol] -14315.450580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.616969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14317E-02 rms(broyden)= 0.14314E-02
rms(prec ) = 0.19115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
11.0683 11.0683 3.9317 2.3038 2.0689 2.0689 1.3394 1.3394 1.7649 1.3432
1.1144 1.1144 0.8018 0.8018 0.8127 0.6921 0.0470 0.6170 0.5472 0.5472
0.4928 0.4928 0.1401 0.3853 0.1682 0.1722 0.1849 0.1926 0.3588 0.3317
0.3317 0.3227 0.3187 0.3015 0.2875 0.2710 0.2654 0.2526 0.2403 0.2407
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26930562
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.76426490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00458048
PAW double counting = 61532.02825992 -59910.44025006
entropy T*S EENTRO = 0.00007075
eigenvalues EBANDS = -2573.94268221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32914734 eV
energy without entropy = -417.32921808 energy(sigma->0) = -417.32917092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4636
total energy-change (2. order) :-0.1952364E-03 (-0.1564768E-06)
number of electron 674.0000011 magnetization -0.0136399
augmentation part 200.2325770 magnetization -0.0074265
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.006706 electrons x Angstroem
Tr[quadrupol] -14315.448328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.616716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11655E-02 rms(broyden)= 0.11651E-02
rms(prec ) = 0.12880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
11.1088 11.1088 4.1357 2.5040 2.0106 2.0106 1.9872 1.3051 1.3051 1.2118
1.2118 0.8832 0.8832 0.9256 0.9256 0.6720 0.6720 0.6292 0.5785 0.5785
0.0413 0.4982 0.1401 0.3913 0.3750 0.1681 0.1722 0.1846 0.1927 0.3474
0.3143 0.3143 0.3317 0.3223 0.2977 0.2725 0.2725 0.2543 0.2543 0.2441
0.2441 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26905232
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.71233904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00393186
PAW double counting = 61531.83975270 -59910.25128384
entropy T*S EENTRO = 0.00006440
eigenvalues EBANDS = -2573.99435404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32934257 eV
energy without entropy = -417.32940698 energy(sigma->0) = -417.32936404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.2730660E-03 (-0.5163354E-07)
number of electron 674.0000011 magnetization -0.0045370
augmentation part 200.2325824 magnetization 0.0014579
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.006839 electrons x Angstroem
Tr[quadrupol] -14315.441615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.588134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11175E-02 rms(broyden)= 0.11170E-02
rms(prec ) = 0.11613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
11.1033 11.1033 4.7216 2.6544 2.1153 2.0620 2.0620 1.3823 1.3823 1.3866
1.1413 0.9920 0.9920 0.8049 0.8049 0.7707 0.7707 0.0387 0.6188 0.5624
0.5624 0.4907 0.4907 0.1417 0.1682 0.1722 0.1851 0.3881 0.1926 0.3719
0.3441 0.3195 0.3195 0.3330 0.3182 0.2970 0.2754 0.2702 0.2586 0.2511
0.2458 0.2409 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24047048
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.68680781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00351401
PAW double counting = 61531.79000226 -59910.20165902
entropy T*S EENTRO = 0.00006371
eigenvalues EBANDS = -2573.99103233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32961564 eV
energy without entropy = -417.32967935 energy(sigma->0) = -417.32963688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.2483366E-03 (-0.5637458E-07)
number of electron 674.0000011 magnetization -0.0005193
augmentation part 200.2325778 magnetization 0.0027982
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.006911 electrons x Angstroem
Tr[quadrupol] -14315.434081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.532464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77930E-03 rms(broyden)= 0.77870E-03
rms(prec ) = 0.86388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
11.1922 11.1922 4.8378 2.7871 2.1948 2.0663 2.0663 1.4697 1.4697 1.4370
1.1396 1.0287 1.0287 0.8345 0.7640 0.7640 0.7139 0.6114 0.6114 0.5702
0.5702 0.0415 0.4259 0.4259 0.1417 0.3707 0.3707 0.1682 0.1720 0.1821
0.1926 0.3562 0.3422 0.3220 0.3182 0.2969 0.2332 0.2761 0.2716 0.2407
0.2567 0.2524 0.2513 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18480062
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.71216755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00359147
PAW double counting = 61531.94140068 -59910.35368726
entropy T*S EENTRO = 0.00006404
eigenvalues EBANDS = -2573.90969903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32986397 eV
energy without entropy = -417.32992801 energy(sigma->0) = -417.32988532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.2703621E-03 (-0.7565106E-07)
number of electron 674.0000011 magnetization 0.0036776
augmentation part 200.2325693 magnetization 0.0057264
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.006791 electrons x Angstroem
Tr[quadrupol] -14315.427231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.482727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46672E-03 rms(broyden)= 0.46569E-03
rms(prec ) = 0.52066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
10.7344 4.5147 3.3586 2.6731 1.9755 1.9755 1.4359 1.3299 1.3299 0.9773
0.9773 0.8428 0.8428 0.7559 0.7559 0.0300 0.6312 0.6312 0.5520 0.5520
0.4755 0.4755 0.4323 0.3978 0.3738 0.1682 0.1721 0.1852 0.1936 0.3304
0.3131 0.3098 0.2897 0.2719 0.2696 0.2563 0.2371 0.2405 0.2469 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13506355
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.69704734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00347010
PAW double counting = 61532.07158239 -59910.48434315
entropy T*S EENTRO = 0.00006236
eigenvalues EBANDS = -2573.87475531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33013434 eV
energy without entropy = -417.33019670 energy(sigma->0) = -417.33015512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4606
total energy-change (2. order) :-0.2917848E-03 (-0.9954676E-07)
number of electron 674.0000011 magnetization -0.0003580
augmentation part 200.2325962 magnetization 0.0001555
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.007581 electrons x Angstroem
Tr[quadrupol] -14315.406843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.199582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50540E-03 rms(broyden)= 0.50445E-03
rms(prec ) = 0.63036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
10.7378 4.0209 4.0209 2.6517 2.6517 1.9270 1.5873 1.3394 1.3394 1.0862
0.9233 0.9233 0.8214 0.7335 0.7335 0.0297 0.6336 0.5660 0.5660 0.5436
0.5436 0.4627 0.4627 0.4211 0.3836 0.3680 0.1682 0.1722 0.1852 0.1936
0.3234 0.3132 0.2970 0.2737 0.2713 0.2359 0.2400 0.2466 0.2466 0.2550
0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85191848
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.67016018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00336310
PAW double counting = 61532.22931568 -59910.64224849
entropy T*S EENTRO = 0.00006511
eigenvalues EBANDS = -2573.61851289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33042612 eV
energy without entropy = -417.33049123 energy(sigma->0) = -417.33044782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3985
total energy-change (2. order) :-0.3024056E-03 (-0.1017217E-06)
number of electron 674.0000011 magnetization -0.0031194
augmentation part 200.2326482 magnetization -0.0021511
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.007397 electrons x Angstroem
Tr[quadrupol] -14315.396279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.062314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33480E-03 rms(broyden)= 0.33338E-03
rms(prec ) = 0.39324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
10.7542 4.4385 4.4385 2.7678 2.7678 1.9041 1.6770 1.3366 1.3366 1.1559
0.9428 0.9428 0.7763 0.6613 0.6613 0.7059 0.7059 0.0298 0.6502 0.5552
0.5552 0.4653 0.4653 0.4087 0.4087 0.3763 0.3569 0.1681 0.1722 0.1849
0.1930 0.3242 0.3131 0.2090 0.2969 0.2750 0.2704 0.2586 0.2386 0.2468
0.2468 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71465024
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.61771116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00283124
PAW double counting = 61532.20099079 -59910.61388402
entropy T*S EENTRO = 0.00006257
eigenvalues EBANDS = -2573.53350125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33072853 eV
energy without entropy = -417.33079109 energy(sigma->0) = -417.33074938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3754
total energy-change (2. order) :-0.1587922E-03 (-0.7588487E-07)
number of electron 674.0000011 magnetization -0.0035926
augmentation part 200.2326995 magnetization -0.0023383
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.007118 electrons x Angstroem
Tr[quadrupol] -14315.392170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.017487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54404E-03 rms(broyden)= 0.54317E-03
rms(prec ) = 0.74028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1238
10.7524 5.6525 4.8361 2.7623 2.7623 1.8753 1.7382 1.3746 1.3746 1.1608
0.9309 0.9309 0.8502 0.8502 0.7935 0.7935 0.0307 0.6300 0.6300 0.5530
0.5530 0.4518 0.4518 0.4335 0.4335 0.4109 0.3746 0.1681 0.1722 0.1787
0.1952 0.1926 0.3373 0.3131 0.3107 0.2954 0.2705 0.2705 0.2546 0.2473
0.2473 0.2387 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66982373
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.58750779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00251543
PAW double counting = 61532.18138188 -59910.59426472
entropy T*S EENTRO = 0.00006257
eigenvalues EBANDS = -2573.51873149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33088732 eV
energy without entropy = -417.33094989 energy(sigma->0) = -417.33090818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3818
total energy-change (2. order) :-0.1381372E-03 (-0.9274622E-07)
number of electron 674.0000011 magnetization -0.0029059
augmentation part 200.2327174 magnetization -0.0017854
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.006895 electrons x Angstroem
Tr[quadrupol] -14315.392538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.058087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44417E-03 rms(broyden)= 0.44311E-03
rms(prec ) = 0.59619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
10.8117 6.8890 4.4663 2.7375 2.7375 1.8240 1.7596 1.4517 1.4517 1.2011
1.0292 0.9202 0.9202 0.8912 0.7795 0.7795 0.0273 0.6232 0.6232 0.5532
0.5532 0.4885 0.4885 0.4388 0.4388 0.4046 0.3824 0.3732 0.1938 0.1841
0.1681 0.1721 0.1726 0.3366 0.3131 0.3102 0.2954 0.2721 0.2704 0.2568
0.2472 0.2472 0.2387 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71042331
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.57530421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00237610
PAW double counting = 61532.21024204 -59910.62334520
entropy T*S EENTRO = 0.00006393
eigenvalues EBANDS = -2573.57131450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33102546 eV
energy without entropy = -417.33108939 energy(sigma->0) = -417.33104677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) :-0.6163425E-04 (-0.3150204E-07)
number of electron 674.0000011 magnetization -0.0021084
augmentation part 200.2327050 magnetization -0.0012817
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.006853 electrons x Angstroem
Tr[quadrupol] -14315.392813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.078172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20997E-03 rms(broyden)= 0.20772E-03
rms(prec ) = 0.24829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
10.2875 7.5170 4.4521 2.7329 2.1863 1.8567 1.4914 1.2056 1.0751 1.0751
0.9759 0.9759 0.7893 0.7893 0.0252 0.6779 0.5888 0.5888 0.5870 0.5250
0.4379 0.3806 0.3806 0.4003 0.1682 0.1721 0.1741 0.3565 0.3565 0.1860
0.2227 0.3136 0.3136 0.3044 0.2915 0.2712 0.2547 0.2547 0.2403 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73050805
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.57567191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00238654
PAW double counting = 61532.22858631 -59910.64169598
entropy T*S EENTRO = 0.00006508
eigenvalues EBANDS = -2573.59109825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33108709 eV
energy without entropy = -417.33115218 energy(sigma->0) = -417.33110879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3494
total energy-change (2. order) :-0.5153633E-04 (-0.6501684E-07)
number of electron 674.0000011 magnetization -0.0019480
augmentation part 200.2326640 magnetization -0.0013896
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.006807 electrons x Angstroem
Tr[quadrupol] -14315.394373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.118275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10644E-03 rms(broyden)= 0.10195E-03
rms(prec ) = 0.10627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
10.3532 8.0061 4.4473 2.8104 2.2403 1.8498 1.4556 1.4556 1.0798 1.0798
1.0201 1.0201 0.8094 0.8094 0.0232 0.6799 0.6005 0.6005 0.5849 0.5849
0.4497 0.4497 0.3741 0.3741 0.4169 0.1682 0.1802 0.1720 0.1736 0.3554
0.3554 0.2231 0.3145 0.3067 0.2958 0.2858 0.2718 0.2549 0.2549 0.2398
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77061140
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.57919998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00243734
PAW double counting = 61532.25051918 -59910.66357224
entropy T*S EENTRO = 0.00006451
eigenvalues EBANDS = -2573.62783189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33113863 eV
energy without entropy = -417.33120313 energy(sigma->0) = -417.33116013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3100
total energy-change (2. order) :-0.2516314E-04 (-0.3435395E-07)
number of electron 674.0000011 magnetization -0.0012233
augmentation part 200.2326515 magnetization -0.0007664
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.006761 electrons x Angstroem
Tr[quadrupol] -14315.395128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.137635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92402E-04 rms(broyden)= 0.87201E-04
rms(prec ) = 0.10218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
10.3937 8.3745 4.5005 2.9125 2.2723 1.7939 1.5304 1.5304 1.1310 1.1310
1.0392 1.0392 0.8529 0.8529 0.0239 0.6905 0.6833 0.5955 0.5955 0.5782
0.5486 0.4357 0.4357 0.3702 0.3702 0.3833 0.1682 0.1803 0.1720 0.1737
0.3580 0.3393 0.2230 0.3160 0.3044 0.2402 0.2447 0.2549 0.2549 0.2923
0.2706 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78997134
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.57834260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00244334
PAW double counting = 61532.24718232 -59910.66022702
entropy T*S EENTRO = 0.00006394
eigenvalues EBANDS = -2573.64808819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33116379 eV
energy without entropy = -417.33122773 energy(sigma->0) = -417.33118510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2703
total energy-change (2. order) :-0.1125949E-04 (-0.2070750E-07)
number of electron 674.0000011 magnetization -0.0005582
augmentation part 200.2326410 magnetization -0.0002993
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.006723 electrons x Angstroem
Tr[quadrupol] -14315.394966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.136871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72807E-04 rms(broyden)= 0.66082E-04
rms(prec ) = 0.84656E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
10.3745 8.4639 4.8379 3.1145 2.3192 1.8011 1.8011 1.5175 1.2919 1.0575
1.0228 1.0228 0.8755 0.8755 0.7549 0.0232 0.5989 0.5989 0.6753 0.6398
0.5600 0.5466 0.3715 0.3715 0.4193 0.4064 0.3767 0.1679 0.1776 0.1721
0.1737 0.3468 0.2230 0.3230 0.3110 0.3005 0.2400 0.2447 0.2548 0.2548
0.2914 0.2685 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78920713
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.57917271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00246301
PAW double counting = 61532.23991687 -59910.65293595
entropy T*S EENTRO = 0.00006408
eigenvalues EBANDS = -2573.64655054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33117505 eV
energy without entropy = -417.33123912 energy(sigma->0) = -417.33119641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.7210372E-05 (-0.1673678E-07)
number of electron 674.0000011 magnetization -0.0005582
augmentation part 200.2326410 magnetization -0.0002993
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.006714 electrons x Angstroem
Tr[quadrupol] -14315.394960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.136692 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78902840
Ewald energy TEWEN = 354726.56519975
-Hartree energ DENC = -404602.57964550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00248010
PAW double counting = 61532.23766337 -59910.65070561
entropy T*S EENTRO = 0.00006401
eigenvalues EBANDS = -2573.64590009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33118226 eV
energy without entropy = -417.33124627 energy(sigma->0) = -417.33120360
--------------------------------------------------------------------------------------------------------
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 -73.9124 2 -73.9017 3 -73.9095 4 -73.9215 5 -73.9093
6 -73.9102 7 -73.9095 8 -73.9050 9 -73.9295 10 -73.9030
11 -73.9144 12 -73.9025 13 -73.9205 14 -73.9209 15 -73.9173
16 -73.9062 17 -74.4307 18 -74.4413 19 -74.4167 20 -74.4246
21 -74.4279 22 -74.4306 23 -74.4205 24 -74.4380 25 -74.4241
26 -74.4261 27 -74.4354 28 -74.4303 29 -74.4404 30 -74.4398
31 -74.4388 32 -74.4297 33 -74.4380 34 -74.4258 35 -74.4482
36 -74.4313 37 -74.4292 38 -74.4167 39 -74.4273 40 -74.4348
41 -74.4179 42 -74.4185 43 -74.4275 44 -74.4150 45 -74.4122
46 -74.4283 47 -74.4654 48 -74.4202 49 -73.9000 50 -73.9131
51 -73.9529 52 -73.9281 53 -74.0704 54 -73.8710 55 -73.9239
56 -73.9238 57 -73.9284 58 -73.9066 59 -73.9203 60 -73.8949
61 -73.9222 62 -73.9432 63 -73.8797 64 -73.9197 65 -41.0831
66 -40.4819 67 -39.3866 68 -40.2239 69 -76.9116 70 -76.6370
71 -77.0624 72 -75.7016 73 -95.0211
E-fermi : -0.2632 XC(G=0): -5.1241 alpha+bet : -5.3836
Fermi energy: -0.2632175126
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5506 1.00000
2 -21.2739 1.00000
3 -21.0048 1.00000
4 -20.4450 1.00000
5 -12.8275 1.00000
6 -10.0787 1.00000
7 -9.8581 1.00000
8 -8.8123 1.00000
9 -8.5015 1.00000
10 -8.0285 1.00000
11 -8.0210 1.00000
12 -8.0193 1.00000
13 -8.0179 1.00000
14 -8.0166 1.00000
15 -8.0107 1.00000
16 -7.5094 1.00000
17 -7.3552 1.00000
18 -7.3234 1.00000
19 -7.0990 1.00000
20 -7.0912 1.00000
21 -7.0854 1.00000
22 -7.0401 1.00000
23 -6.9498 1.00000
24 -6.9481 1.00000
25 -6.9447 1.00000
26 -6.9336 1.00000
27 -6.9293 1.00000
28 -6.9244 1.00000
29 -6.9234 1.00000
30 -6.9213 1.00000
31 -6.9173 1.00000
32 -6.4907 1.00000
33 -6.4856 1.00000
34 -6.4843 1.00000
35 -6.3220 1.00000
36 -6.1892 1.00000
37 -6.1883 1.00000
38 -6.1827 1.00000
39 -6.1799 1.00000
40 -6.1783 1.00000
41 -6.1774 1.00000
42 -6.1750 1.00000
43 -6.1746 1.00000
44 -6.1726 1.00000
45 -6.1704 1.00000
46 -6.1695 1.00000
47 -6.1646 1.00000
48 -6.1619 1.00000
49 -6.1592 1.00000
50 -6.1000 1.00000
51 -6.0801 1.00000
52 -6.0766 1.00000
53 -6.0338 1.00000
54 -6.0223 1.00000
55 -6.0183 1.00000
56 -6.0111 1.00000
57 -6.0086 1.00000
58 -6.0061 1.00000
59 -5.9735 1.00000
60 -5.8687 1.00000
61 -5.8269 1.00000
62 -5.8216 1.00000
63 -5.8193 1.00000
64 -5.8069 1.00000
65 -5.7966 1.00000
66 -5.7053 1.00000
67 -5.6972 1.00000
68 -5.6958 1.00000
69 -5.6928 1.00000
70 -5.6867 1.00000
71 -5.6844 1.00000
72 -5.6333 1.00000
73 -5.3541 1.00000
74 -5.3468 1.00000
75 -5.3441 1.00000
76 -5.3426 1.00000
77 -5.3398 1.00000
78 -5.3302 1.00000
79 -5.2596 1.00000
80 -5.2462 1.00000
81 -5.2318 1.00000
82 -5.1948 1.00000
83 -5.1876 1.00000
84 -5.1806 1.00000
85 -5.1800 1.00000
86 -5.1745 1.00000
87 -5.1724 1.00000
88 -5.1463 1.00000
89 -5.1411 1.00000
90 -5.1405 1.00000
91 -5.1366 1.00000
92 -5.1343 1.00000
93 -5.1295 1.00000
94 -4.8851 1.00000
95 -4.7490 1.00000
96 -4.7448 1.00000
97 -4.7292 1.00000
98 -4.7250 1.00000
99 -4.7224 1.00000
100 -4.7186 1.00000
101 -4.6846 1.00000
102 -4.6809 1.00000
103 -4.6795 1.00000
104 -4.6752 1.00000
105 -4.6707 1.00000
106 -4.6696 1.00000
107 -4.6692 1.00000
108 -4.6655 1.00000
109 -4.6621 1.00000
110 -4.6620 1.00000
111 -4.6577 1.00000
112 -4.6363 1.00000
113 -4.5491 1.00000
114 -4.5441 1.00000
115 -4.5399 1.00000
116 -4.5366 1.00000
117 -4.5333 1.00000
118 -4.5280 1.00000
119 -4.2910 1.00000
120 -4.2591 1.00000
121 -4.2574 1.00000
122 -4.2502 1.00000
123 -4.2461 1.00000
124 -4.2397 1.00000
125 -4.2336 1.00000
126 -4.2317 1.00000
127 -4.2244 1.00000
128 -4.1734 1.00000
129 -4.1679 1.00000
130 -4.1506 1.00000
131 -4.1242 1.00000
132 -4.1132 1.00000
133 -4.1031 1.00000
134 -4.0890 1.00000
135 -4.0869 1.00000
136 -4.0836 1.00000
137 -4.0808 1.00000
138 -3.9898 1.00000
139 -3.9550 1.00000
140 -3.9502 1.00000
141 -3.9486 1.00000
142 -3.9428 1.00000
143 -3.9377 1.00000
144 -3.9291 1.00000
145 -3.9249 1.00000
146 -3.9201 1.00000
147 -3.8990 1.00000
148 -3.8142 1.00000
149 -3.8113 1.00000
150 -3.7334 1.00000
151 -3.7178 1.00000
152 -3.7147 1.00000
153 -3.7095 1.00000
154 -3.7055 1.00000
155 -3.6981 1.00000
156 -3.6354 1.00000
157 -3.6222 1.00000
158 -3.6088 1.00000
159 -3.5968 1.00000
160 -3.4765 1.00000
161 -3.4641 1.00000
162 -3.4576 1.00000
163 -3.4553 1.00000
164 -3.4513 1.00000
165 -3.4477 1.00000
166 -3.4152 1.00000
167 -3.3607 1.00000
168 -3.3543 1.00000
169 -3.3534 1.00000
170 -3.3435 1.00000
171 -3.3374 1.00000
172 -3.3336 1.00000
173 -3.3306 1.00000
174 -3.3081 1.00000
175 -3.2948 1.00000
176 -3.2894 1.00000
177 -3.2781 1.00000
178 -3.2688 1.00000
179 -3.2663 1.00000
180 -3.2637 1.00000
181 -3.2602 1.00000
182 -3.2583 1.00000
183 -3.2546 1.00000
184 -3.2513 1.00000
185 -3.2476 1.00000
186 -3.2451 1.00000
187 -3.2434 1.00000
188 -3.2419 1.00000
189 -3.2374 1.00000
190 -3.2340 1.00000
191 -3.2302 1.00000
192 -3.2271 1.00000
193 -3.2219 1.00000
194 -3.2188 1.00000
195 -3.1343 1.00000
196 -3.1266 1.00000
197 -3.1224 1.00000
198 -3.1143 1.00000
199 -3.1126 1.00000
200 -3.0956 1.00000
201 -3.0728 1.00000
202 -3.0697 1.00000
203 -3.0564 1.00000
204 -3.0492 1.00000
205 -3.0429 1.00000
206 -3.0248 1.00000
207 -2.9967 1.00000
208 -2.9741 1.00000
209 -2.9629 1.00000
210 -2.9543 1.00000
211 -2.9459 1.00000
212 -2.9397 1.00000
213 -2.9266 1.00000
214 -2.9260 1.00000
215 -2.8916 1.00000
216 -2.8064 1.00000
217 -2.6003 1.00000
218 -2.5615 1.00000
219 -2.5560 1.00000
220 -2.5488 1.00000
221 -2.5457 1.00000
222 -2.5397 1.00000
223 -2.5357 1.00000
224 -2.4949 1.00000
225 -2.4932 1.00000
226 -2.4862 1.00000
227 -2.4848 1.00000
228 -2.4796 1.00000
229 -2.4730 1.00000
230 -2.4281 1.00000
231 -2.4219 1.00000
232 -2.4151 1.00000
233 -2.3735 1.00000
234 -2.3661 1.00000
235 -2.3544 1.00000
236 -2.2861 1.00000
237 -2.2808 1.00000
238 -2.2799 1.00000
239 -2.2727 1.00000
240 -2.2688 1.00000
241 -2.2610 1.00000
242 -2.2498 1.00000
243 -2.1990 1.00000
244 -2.1927 1.00000
245 -2.1902 1.00000
246 -2.1804 1.00000
247 -2.1347 1.00000
248 -2.0576 1.00000
249 -1.9168 1.00000
250 -1.9014 1.00000
251 -1.8985 1.00000
252 -1.8849 1.00000
253 -1.8827 1.00000
254 -1.8813 1.00000
255 -1.8547 1.00000
256 -1.8263 1.00000
257 -1.8245 1.00000
258 -1.8179 1.00000
259 -1.8072 1.00000
260 -1.8048 1.00000
261 -1.8023 1.00000
262 -1.8011 1.00000
263 -1.7825 1.00000
264 -1.7772 1.00000
265 -1.7731 1.00000
266 -1.7716 1.00000
267 -1.7701 1.00000
268 -1.7616 1.00000
269 -1.6103 1.00000
270 -1.6045 1.00000
271 -1.6006 1.00000
272 -1.5922 1.00000
273 -1.5844 1.00000
274 -1.5800 1.00000
275 -1.5493 1.00000
276 -1.5382 1.00000
277 -1.5346 1.00000
278 -1.5328 1.00000
279 -1.5225 1.00000
280 -1.5031 1.00000
281 -1.4911 1.00000
282 -1.4822 1.00000
283 -1.4769 1.00000
284 -1.4690 1.00000
285 -1.4634 1.00000
286 -1.4489 1.00000
287 -1.4347 1.00000
288 -1.3397 1.00000
289 -1.3292 1.00000
290 -1.3229 1.00000
291 -1.3181 1.00000
292 -1.3101 1.00000
293 -1.3058 1.00000
294 -1.2957 1.00000
295 -1.2115 1.00000
296 -1.2068 1.00000
297 -1.2008 1.00000
298 -1.0363 1.00000
299 -1.0109 1.00000
300 -1.0007 1.00000
301 -0.8131 1.00000
302 -0.8019 1.00000
303 -0.7990 1.00000
304 -0.7955 1.00000
305 -0.7912 1.00000
306 -0.7899 1.00000
307 -0.7332 1.00000
308 -0.7281 1.00000
309 -0.6665 1.00000
310 -0.6153 1.00000
311 -0.6059 1.00000
312 -0.5986 1.00000
313 -0.5936 1.00000
314 -0.5786 1.00000
315 -0.5371 1.00000
316 -0.4827 1.00000
317 -0.4719 1.00000
318 -0.4358 1.00001
319 -0.3975 1.00048
320 -0.3949 1.00063
321 -0.3916 1.00085
322 -0.2959 0.94251
323 -0.2730 0.66268
324 -0.2394 0.14301
325 -0.2351 0.09772
326 -0.2300 0.05290
327 -0.2273 0.03377
328 -0.2264 0.02803
329 -0.2229 0.00825
330 -0.2190 -0.00872
331 -0.2168 -0.01606
332 -0.2087 -0.03216
333 -0.2070 -0.03369
334 -0.2024 -0.03545
335 -0.1911 -0.03012
336 -0.1621 -0.00744
337 -0.1605 -0.00666
338 -0.1549 -0.00450
339 -0.0306 -0.00000
340 -0.0108 -0.00000
341 0.0038 -0.00000
342 0.0068 -0.00000
343 0.0167 -0.00000
344 0.0199 -0.00000
345 0.0210 -0.00000
346 0.0256 -0.00000
347 0.0319 -0.00000
348 0.0364 -0.00000
349 0.0414 -0.00000
350 0.0419 -0.00000
351 0.0496 -0.00000
352 0.0540 -0.00000
353 0.1506 -0.00000
354 0.3189 -0.00000
355 0.3236 -0.00000
356 0.3279 -0.00000
357 0.3504 -0.00000
358 0.3506 -0.00000
359 0.3534 -0.00000
360 0.4226 -0.00000
361 0.6770 -0.00000
362 0.6974 -0.00000
363 0.7352 -0.00000
364 1.8029 0.00000
365 1.8054 0.00000
366 1.8079 0.00000
367 1.8085 0.00000
368 1.8096 0.00000
369 1.8109 0.00000
370 2.0282 0.00000
371 2.0607 0.00000
372 2.1049 0.00000
373 2.1179 0.00000
374 2.1238 0.00000
375 2.1329 0.00000
376 2.1452 0.00000
377 2.1719 0.00000
378 2.2471 0.00000
379 2.3249 0.00000
380 2.3351 0.00000
381 2.3418 0.00000
382 2.3452 0.00000
383 2.3522 0.00000
384 2.4131 0.00000
385 2.4696 0.00000
386 2.4774 0.00000
387 2.4983 0.00000
388 2.8096 0.00000
389 2.8153 0.00000
390 2.8297 0.00000
391 3.3178 0.00000
392 3.4235 0.00000
393 3.4395 0.00000
394 3.4573 0.00000
395 3.4869 0.00000
396 3.5270 0.00000
397 3.7529 0.00000
398 4.2847 0.00000
399 4.3953 0.00000
400 4.4350 0.00000
401 4.4456 0.00000
402 4.4750 0.00000
403 4.5291 0.00000
404 4.8344 0.00000
405 4.9480 0.00000
406 5.2190 0.00000
407 5.2485 0.00000
408 5.2855 0.00000
409 5.3103 0.00000
410 5.3356 0.00000
411 5.3551 0.00000
412 5.3941 0.00000
413 5.5546 0.00000
414 5.6691 0.00000
415 5.7383 0.00000
416 5.7775 0.00000
417 5.8189 0.00000
418 5.8581 0.00000
419 5.8790 0.00000
420 5.8973 0.00000
421 5.9902 0.00000
422 6.1786 0.00000
423 6.2546 0.00000
424 6.3282 0.00000
425 6.3661 0.00000
426 6.3814 0.00000
427 6.4015 0.00000
428 6.4311 0.00000
429 6.4894 0.00000
430 6.5503 0.00000
431 6.7359 0.00000
432 6.7730 0.00000
433 6.8378 0.00000
434 6.8598 0.00000
435 6.8927 0.00000
436 6.9847 0.00000
437 7.0489 0.00000
438 7.0736 0.00000
439 7.1149 0.00000
440 7.1326 0.00000
441 7.2317 0.00000
442 7.2985 0.00000
443 7.3298 0.00000
444 7.3606 0.00000
445 7.4044 0.00000
446 7.4354 0.00000
447 7.4724 0.00000
448 7.5038 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.5505 1.00000
2 -21.2739 1.00000
3 -21.0046 1.00000
4 -20.4450 1.00000
5 -12.8274 1.00000
6 -10.0779 1.00000
7 -9.6152 1.00000
8 -8.9364 1.00000
9 -8.8119 1.00000
10 -8.3267 1.00000
11 -8.3228 1.00000
12 -8.2622 1.00000
13 -7.6366 1.00000
14 -7.4657 1.00000
15 -7.4345 1.00000
16 -7.4291 1.00000
17 -7.3069 1.00000
18 -7.1481 1.00000
19 -7.1100 1.00000
20 -7.1003 1.00000
21 -7.0890 1.00000
22 -7.0859 1.00000
23 -7.0018 1.00000
24 -6.9203 1.00000
25 -6.9161 1.00000
26 -6.8635 1.00000
27 -6.7634 1.00000
28 -6.7606 1.00000
29 -6.7259 1.00000
30 -6.6955 1.00000
31 -6.6933 1.00000
32 -6.5969 1.00000
33 -6.5900 1.00000
34 -6.5670 1.00000
35 -6.4871 1.00000
36 -6.4804 1.00000
37 -6.4724 1.00000
38 -6.3772 1.00000
39 -6.3635 1.00000
40 -6.3604 1.00000
41 -6.3379 1.00000
42 -6.3314 1.00000
43 -6.2667 1.00000
44 -6.2248 1.00000
45 -6.2151 1.00000
46 -6.1897 1.00000
47 -6.1395 1.00000
48 -6.1151 1.00000
49 -6.0690 1.00000
50 -6.0481 1.00000
51 -6.0451 1.00000
52 -6.0209 1.00000
53 -6.0148 1.00000
54 -5.9983 1.00000
55 -5.9926 1.00000
56 -5.9744 1.00000
57 -5.9674 1.00000
58 -5.9594 1.00000
59 -5.9557 1.00000
60 -5.9466 1.00000
61 -5.9417 1.00000
62 -5.9375 1.00000
63 -5.8743 1.00000
64 -5.8683 1.00000
65 -5.8527 1.00000
66 -5.8001 1.00000
67 -5.7840 1.00000
68 -5.7729 1.00000
69 -5.7142 1.00000
70 -5.6886 1.00000
71 -5.6508 1.00000
72 -5.6113 1.00000
73 -5.5999 1.00000
74 -5.5947 1.00000
75 -5.5770 1.00000
76 -5.5327 1.00000
77 -5.5278 1.00000
78 -5.4095 1.00000
79 -5.4023 1.00000
80 -5.2974 1.00000
81 -5.2884 1.00000
82 -5.2309 1.00000
83 -5.2267 1.00000
84 -5.1873 1.00000
85 -5.1686 1.00000
86 -5.1567 1.00000
87 -5.0809 1.00000
88 -5.0766 1.00000
89 -5.0569 1.00000
90 -5.0490 1.00000
91 -5.0211 1.00000
92 -5.0077 1.00000
93 -4.9961 1.00000
94 -4.9741 1.00000
95 -4.9453 1.00000
96 -4.8964 1.00000
97 -4.8848 1.00000
98 -4.8681 1.00000
99 -4.8261 1.00000
100 -4.8195 1.00000
101 -4.7865 1.00000
102 -4.7757 1.00000
103 -4.7570 1.00000
104 -4.7468 1.00000
105 -4.7421 1.00000
106 -4.7089 1.00000
107 -4.7022 1.00000
108 -4.6346 1.00000
109 -4.6258 1.00000
110 -4.5960 1.00000
111 -4.5848 1.00000
112 -4.5664 1.00000
113 -4.5588 1.00000
114 -4.5129 1.00000
115 -4.5100 1.00000
116 -4.4742 1.00000
117 -4.3754 1.00000
118 -4.3719 1.00000
119 -4.3585 1.00000
120 -4.3364 1.00000
121 -4.3265 1.00000
122 -4.2757 1.00000
123 -4.2627 1.00000
124 -4.1862 1.00000
125 -4.1800 1.00000
126 -4.1736 1.00000
127 -4.1614 1.00000
128 -4.1357 1.00000
129 -4.1291 1.00000
130 -4.0898 1.00000
131 -4.0778 1.00000
132 -4.0653 1.00000
133 -4.0602 1.00000
134 -4.0448 1.00000
135 -4.0306 1.00000
136 -3.9982 1.00000
137 -3.9902 1.00000
138 -3.9753 1.00000
139 -3.9636 1.00000
140 -3.9469 1.00000
141 -3.9369 1.00000
142 -3.9268 1.00000
143 -3.8945 1.00000
144 -3.8831 1.00000
145 -3.8574 1.00000
146 -3.7836 1.00000
147 -3.7732 1.00000
148 -3.7662 1.00000
149 -3.7606 1.00000
150 -3.7552 1.00000
151 -3.7437 1.00000
152 -3.7237 1.00000
153 -3.7028 1.00000
154 -3.6763 1.00000
155 -3.6660 1.00000
156 -3.6516 1.00000
157 -3.6330 1.00000
158 -3.6224 1.00000
159 -3.6040 1.00000
160 -3.5883 1.00000
161 -3.5590 1.00000
162 -3.5556 1.00000
163 -3.5508 1.00000
164 -3.5384 1.00000
165 -3.5337 1.00000
166 -3.5200 1.00000
167 -3.4958 1.00000
168 -3.4879 1.00000
169 -3.4861 1.00000
170 -3.4371 1.00000
171 -3.4310 1.00000
172 -3.4179 1.00000
173 -3.4102 1.00000
174 -3.3962 1.00000
175 -3.3836 1.00000
176 -3.3769 1.00000
177 -3.3740 1.00000
178 -3.3515 1.00000
179 -3.3495 1.00000
180 -3.3436 1.00000
181 -3.3261 1.00000
182 -3.2905 1.00000
183 -3.2732 1.00000
184 -3.2666 1.00000
185 -3.2450 1.00000
186 -3.2313 1.00000
187 -3.2292 1.00000
188 -3.2197 1.00000
189 -3.2151 1.00000
190 -3.1949 1.00000
191 -3.1897 1.00000
192 -3.1847 1.00000
193 -3.1785 1.00000
194 -3.1612 1.00000
195 -3.1585 1.00000
196 -3.1494 1.00000
197 -3.1276 1.00000
198 -3.1008 1.00000
199 -3.0842 1.00000
200 -3.0057 1.00000
201 -2.9867 1.00000
202 -2.9638 1.00000
203 -2.9091 1.00000
204 -2.9013 1.00000
205 -2.8948 1.00000
206 -2.8800 1.00000
207 -2.8682 1.00000
208 -2.8459 1.00000
209 -2.7857 1.00000
210 -2.7748 1.00000
211 -2.7647 1.00000
212 -2.7581 1.00000
213 -2.7502 1.00000
214 -2.6336 1.00000
215 -2.6191 1.00000
216 -2.6065 1.00000
217 -2.5967 1.00000
218 -2.5904 1.00000
219 -2.5695 1.00000
220 -2.5512 1.00000
221 -2.4554 1.00000
222 -2.4392 1.00000
223 -2.4354 1.00000
224 -2.4307 1.00000
225 -2.4237 1.00000
226 -2.4229 1.00000
227 -2.4137 1.00000
228 -2.4077 1.00000
229 -2.3950 1.00000
230 -2.3863 1.00000
231 -2.3799 1.00000
232 -2.3524 1.00000
233 -2.3383 1.00000
234 -2.3316 1.00000
235 -2.3153 1.00000
236 -2.3070 1.00000
237 -2.2372 1.00000
238 -2.2267 1.00000
239 -2.2106 1.00000
240 -2.2040 1.00000
241 -2.1948 1.00000
242 -2.1674 1.00000
243 -2.1556 1.00000
244 -2.1298 1.00000
245 -2.0773 1.00000
246 -2.0434 1.00000
247 -2.0183 1.00000
248 -1.9977 1.00000
249 -1.9839 1.00000
250 -1.9703 1.00000
251 -1.9548 1.00000
252 -1.9433 1.00000
253 -1.8677 1.00000
254 -1.8596 1.00000
255 -1.8383 1.00000
256 -1.8153 1.00000
257 -1.7659 1.00000
258 -1.7599 1.00000
259 -1.6806 1.00000
260 -1.6602 1.00000
261 -1.6568 1.00000
262 -1.6349 1.00000
263 -1.6302 1.00000
264 -1.6151 1.00000
265 -1.6150 1.00000
266 -1.5677 1.00000
267 -1.5585 1.00000
268 -1.4879 1.00000
269 -1.4743 1.00000
270 -1.4531 1.00000
271 -1.4470 1.00000
272 -1.4430 1.00000
273 -1.4254 1.00000
274 -1.4012 1.00000
275 -1.3917 1.00000
276 -1.3715 1.00000
277 -1.3668 1.00000
278 -1.3640 1.00000
279 -1.3570 1.00000
280 -1.3495 1.00000
281 -1.3282 1.00000
282 -1.3192 1.00000
283 -1.3102 1.00000
284 -1.2803 1.00000
285 -1.2640 1.00000
286 -1.2443 1.00000
287 -1.2325 1.00000
288 -1.2091 1.00000
289 -1.1999 1.00000
290 -1.1585 1.00000
291 -1.1535 1.00000
292 -1.1164 1.00000
293 -1.0980 1.00000
294 -1.0937 1.00000
295 -1.0905 1.00000
296 -1.0812 1.00000
297 -1.0539 1.00000
298 -0.9373 1.00000
299 -0.9295 1.00000
300 -0.8979 1.00000
301 -0.8854 1.00000
302 -0.8733 1.00000
303 -0.8658 1.00000
304 -0.8460 1.00000
305 -0.8216 1.00000
306 -0.8096 1.00000
307 -0.7663 1.00000
308 -0.7546 1.00000
309 -0.7374 1.00000
310 -0.7041 1.00000
311 -0.6925 1.00000
312 -0.6881 1.00000
313 -0.6812 1.00000
314 -0.6401 1.00000
315 -0.6282 1.00000
316 -0.6226 1.00000
317 -0.5853 1.00000
318 -0.5768 1.00000
319 -0.5660 1.00000
320 -0.5609 1.00000
321 -0.5125 1.00000
322 -0.5034 1.00000
323 -0.4755 1.00000
324 -0.4677 1.00000
325 -0.4537 1.00000
326 -0.4463 1.00000
327 -0.4434 1.00000
328 -0.4275 1.00002
329 -0.4234 1.00003
330 -0.3985 1.00044
331 -0.3908 1.00091
332 -0.3826 1.00189
333 -0.3790 1.00253
334 -0.3733 1.00396
335 -0.3609 1.00923
336 -0.3399 1.02612
337 -0.2756 0.70300
338 -0.2564 0.38599
339 -0.2512 0.30368
340 -0.2423 0.17770
341 -0.1987 -0.03484
342 -0.1934 -0.03188
343 -0.1849 -0.02460
344 -0.1820 -0.02190
345 -0.1750 -0.01581
346 -0.1692 -0.01156
347 -0.1470 -0.00244
348 -0.1426 -0.00169
349 -0.0202 -0.00000
350 0.0026 -0.00000
351 0.0154 -0.00000
352 0.0414 -0.00000
353 0.0444 -0.00000
354 0.0707 -0.00000
355 0.0807 -0.00000
356 0.0876 -0.00000
357 0.2813 -0.00000
358 0.3939 -0.00000
359 0.4161 -0.00000
360 0.4165 -0.00000
361 0.5200 -0.00000
362 0.5428 -0.00000
363 0.5970 -0.00000
364 0.6024 -0.00000
365 0.6632 -0.00000
366 1.2260 0.00000
367 1.3490 0.00000
368 1.3580 0.00000
369 1.4409 0.00000
370 1.5254 0.00000
371 1.6235 0.00000
372 1.6531 0.00000
373 1.7230 0.00000
374 1.7257 0.00000
375 1.8328 0.00000
376 1.8828 0.00000
377 2.0434 0.00000
378 2.0655 0.00000
379 2.2242 0.00000
380 2.2465 0.00000
381 2.6737 0.00000
382 2.6998 0.00000
383 2.7344 0.00000
384 2.7723 0.00000
385 2.9296 0.00000
386 3.0078 0.00000
387 3.2576 0.00000
388 3.2690 0.00000
389 3.2777 0.00000
390 3.3193 0.00000
391 3.5811 0.00000
392 3.7412 0.00000
393 3.7903 0.00000
394 3.9012 0.00000
395 3.9713 0.00000
396 4.0283 0.00000
397 4.0617 0.00000
398 4.0848 0.00000
399 4.2001 0.00000
400 4.2214 0.00000
401 4.7597 0.00000
402 4.9911 0.00000
403 5.0047 0.00000
404 5.0384 0.00000
405 5.1698 0.00000
406 5.2001 0.00000
407 5.3091 0.00000
408 5.3590 0.00000
409 5.3977 0.00000
410 5.4335 0.00000
411 5.4603 0.00000
412 5.5074 0.00000
413 5.6380 0.00000
414 5.6998 0.00000
415 5.7164 0.00000
416 5.8313 0.00000
417 5.8664 0.00000
418 5.8899 0.00000
419 5.9222 0.00000
420 5.9281 0.00000
421 5.9335 0.00000
422 5.9442 0.00000
423 5.9535 0.00000
424 6.0292 0.00000
425 6.0355 0.00000
426 6.0761 0.00000
427 6.2366 0.00000
428 6.2768 0.00000
429 6.3902 0.00000
430 6.4595 0.00000
431 6.5430 0.00000
432 6.5688 0.00000
433 6.6389 0.00000
434 6.6740 0.00000
435 6.6844 0.00000
436 6.7161 0.00000
437 6.7422 0.00000
438 6.7727 0.00000
439 6.8038 0.00000
440 6.8638 0.00000
441 6.8876 0.00000
442 6.9430 0.00000
443 6.9965 0.00000
444 7.0261 0.00000
445 7.0485 0.00000
446 7.1389 0.00000
447 7.2285 0.00000
448 7.2971 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5506 1.00000
2 -21.2739 1.00000
3 -21.0047 1.00000
4 -20.4450 1.00000
5 -12.8274 1.00000
6 -10.0778 1.00000
7 -9.6151 1.00000
8 -8.9360 1.00000
9 -8.8117 1.00000
10 -8.3278 1.00000
11 -8.3230 1.00000
12 -8.2620 1.00000
13 -7.6358 1.00000
14 -7.4637 1.00000
15 -7.4362 1.00000
16 -7.4298 1.00000
17 -7.3038 1.00000
18 -7.1498 1.00000
19 -7.1136 1.00000
20 -7.1038 1.00000
21 -7.0956 1.00000
22 -7.0795 1.00000
23 -6.9951 1.00000
24 -6.9203 1.00000
25 -6.9157 1.00000
26 -6.8633 1.00000
27 -6.7638 1.00000
28 -6.7596 1.00000
29 -6.7239 1.00000
30 -6.6957 1.00000
31 -6.6944 1.00000
32 -6.6056 1.00000
33 -6.5864 1.00000
34 -6.5622 1.00000
35 -6.4841 1.00000
36 -6.4795 1.00000
37 -6.4731 1.00000
38 -6.3742 1.00000
39 -6.3651 1.00000
40 -6.3597 1.00000
41 -6.3364 1.00000
42 -6.3297 1.00000
43 -6.2504 1.00000
44 -6.2189 1.00000
45 -6.2080 1.00000
46 -6.1929 1.00000
47 -6.1659 1.00000
48 -6.1181 1.00000
49 -6.0862 1.00000
50 -6.0502 1.00000
51 -6.0481 1.00000
52 -6.0225 1.00000
53 -6.0123 1.00000
54 -5.9964 1.00000
55 -5.9852 1.00000
56 -5.9757 1.00000
57 -5.9708 1.00000
58 -5.9610 1.00000
59 -5.9546 1.00000
60 -5.9494 1.00000
61 -5.9417 1.00000
62 -5.9378 1.00000
63 -5.8995 1.00000
64 -5.8664 1.00000
65 -5.8450 1.00000
66 -5.7975 1.00000
67 -5.7880 1.00000
68 -5.7602 1.00000
69 -5.7172 1.00000
70 -5.6879 1.00000
71 -5.6520 1.00000
72 -5.6109 1.00000
73 -5.6022 1.00000
74 -5.5974 1.00000
75 -5.5684 1.00000
76 -5.5301 1.00000
77 -5.5267 1.00000
78 -5.4110 1.00000
79 -5.4003 1.00000
80 -5.2935 1.00000
81 -5.2848 1.00000
82 -5.2273 1.00000
83 -5.2232 1.00000
84 -5.1860 1.00000
85 -5.1768 1.00000
86 -5.1528 1.00000
87 -5.0817 1.00000
88 -5.0782 1.00000
89 -5.0537 1.00000
90 -5.0481 1.00000
91 -5.0136 1.00000
92 -5.0084 1.00000
93 -4.9919 1.00000
94 -4.9804 1.00000
95 -4.9468 1.00000
96 -4.8983 1.00000
97 -4.8818 1.00000
98 -4.8670 1.00000
99 -4.8260 1.00000
100 -4.8106 1.00000
101 -4.7853 1.00000
102 -4.7795 1.00000
103 -4.7621 1.00000
104 -4.7473 1.00000
105 -4.7406 1.00000
106 -4.7077 1.00000
107 -4.7017 1.00000
108 -4.6365 1.00000
109 -4.6239 1.00000
110 -4.5952 1.00000
111 -4.5916 1.00000
112 -4.5631 1.00000
113 -4.5515 1.00000
114 -4.5129 1.00000
115 -4.5079 1.00000
116 -4.4750 1.00000
117 -4.3822 1.00000
118 -4.3718 1.00000
119 -4.3644 1.00000
120 -4.3367 1.00000
121 -4.3319 1.00000
122 -4.2738 1.00000
123 -4.2579 1.00000
124 -4.1877 1.00000
125 -4.1784 1.00000
126 -4.1739 1.00000
127 -4.1624 1.00000
128 -4.1510 1.00000
129 -4.1339 1.00000
130 -4.0947 1.00000
131 -4.0826 1.00000
132 -4.0612 1.00000
133 -4.0570 1.00000
134 -4.0466 1.00000
135 -4.0202 1.00000
136 -3.9998 1.00000
137 -3.9930 1.00000
138 -3.9794 1.00000
139 -3.9596 1.00000
140 -3.9469 1.00000
141 -3.9348 1.00000
142 -3.9179 1.00000
143 -3.8948 1.00000
144 -3.8875 1.00000
145 -3.8555 1.00000
146 -3.7876 1.00000
147 -3.7750 1.00000
148 -3.7630 1.00000
149 -3.7587 1.00000
150 -3.7528 1.00000
151 -3.7436 1.00000
152 -3.7236 1.00000
153 -3.7014 1.00000
154 -3.6760 1.00000
155 -3.6701 1.00000
156 -3.6417 1.00000
157 -3.6347 1.00000
158 -3.6209 1.00000
159 -3.6037 1.00000
160 -3.5899 1.00000
161 -3.5590 1.00000
162 -3.5514 1.00000
163 -3.5480 1.00000
164 -3.5371 1.00000
165 -3.5334 1.00000
166 -3.5179 1.00000
167 -3.4935 1.00000
168 -3.4859 1.00000
169 -3.4699 1.00000
170 -3.4420 1.00000
171 -3.4289 1.00000
172 -3.4226 1.00000
173 -3.4055 1.00000
174 -3.3905 1.00000
175 -3.3834 1.00000
176 -3.3753 1.00000
177 -3.3575 1.00000
178 -3.3516 1.00000
179 -3.3475 1.00000
180 -3.3425 1.00000
181 -3.3331 1.00000
182 -3.2971 1.00000
183 -3.2740 1.00000
184 -3.2606 1.00000
185 -3.2490 1.00000
186 -3.2403 1.00000
187 -3.2302 1.00000
188 -3.2203 1.00000
189 -3.2070 1.00000
190 -3.2023 1.00000
191 -3.1929 1.00000
192 -3.1908 1.00000
193 -3.1843 1.00000
194 -3.1669 1.00000
195 -3.1606 1.00000
196 -3.1494 1.00000
197 -3.1318 1.00000
198 -3.1056 1.00000
199 -3.0861 1.00000
200 -3.0095 1.00000
201 -2.9876 1.00000
202 -2.9597 1.00000
203 -2.9118 1.00000
204 -2.9009 1.00000
205 -2.8946 1.00000
206 -2.8754 1.00000
207 -2.8666 1.00000
208 -2.8400 1.00000
209 -2.7848 1.00000
210 -2.7740 1.00000
211 -2.7658 1.00000
212 -2.7554 1.00000
213 -2.7419 1.00000
214 -2.6409 1.00000
215 -2.6117 1.00000
216 -2.6048 1.00000
217 -2.5987 1.00000
218 -2.5893 1.00000
219 -2.5816 1.00000
220 -2.5527 1.00000
221 -2.4612 1.00000
222 -2.4430 1.00000
223 -2.4350 1.00000
224 -2.4296 1.00000
225 -2.4251 1.00000
226 -2.4201 1.00000
227 -2.4130 1.00000
228 -2.4104 1.00000
229 -2.4032 1.00000
230 -2.3848 1.00000
231 -2.3723 1.00000
232 -2.3506 1.00000
233 -2.3450 1.00000
234 -2.3289 1.00000
235 -2.3145 1.00000
236 -2.3055 1.00000
237 -2.2438 1.00000
238 -2.2271 1.00000
239 -2.2170 1.00000
240 -2.2082 1.00000
241 -2.1987 1.00000
242 -2.1657 1.00000
243 -2.1531 1.00000
244 -2.1292 1.00000
245 -2.0518 1.00000
246 -2.0426 1.00000
247 -2.0196 1.00000
248 -1.9982 1.00000
249 -1.9877 1.00000
250 -1.9762 1.00000
251 -1.9526 1.00000
252 -1.9433 1.00000
253 -1.8719 1.00000
254 -1.8562 1.00000
255 -1.8398 1.00000
256 -1.8282 1.00000
257 -1.7666 1.00000
258 -1.7591 1.00000
259 -1.6809 1.00000
260 -1.6584 1.00000
261 -1.6554 1.00000
262 -1.6355 1.00000
263 -1.6283 1.00000
264 -1.6182 1.00000
265 -1.6151 1.00000
266 -1.5667 1.00000
267 -1.5534 1.00000
268 -1.4918 1.00000
269 -1.4686 1.00000
270 -1.4522 1.00000
271 -1.4499 1.00000
272 -1.4359 1.00000
273 -1.4194 1.00000
274 -1.4038 1.00000
275 -1.3923 1.00000
276 -1.3748 1.00000
277 -1.3664 1.00000
278 -1.3629 1.00000
279 -1.3582 1.00000
280 -1.3475 1.00000
281 -1.3301 1.00000
282 -1.3198 1.00000
283 -1.3026 1.00000
284 -1.2856 1.00000
285 -1.2633 1.00000
286 -1.2455 1.00000
287 -1.2343 1.00000
288 -1.2133 1.00000
289 -1.2058 1.00000
290 -1.1604 1.00000
291 -1.1534 1.00000
292 -1.1188 1.00000
293 -1.1003 1.00000
294 -1.0942 1.00000
295 -1.0869 1.00000
296 -1.0807 1.00000
297 -1.0477 1.00000
298 -0.9374 1.00000
299 -0.9314 1.00000
300 -0.9014 1.00000
301 -0.8839 1.00000
302 -0.8746 1.00000
303 -0.8684 1.00000
304 -0.8236 1.00000
305 -0.8219 1.00000
306 -0.8123 1.00000
307 -0.7646 1.00000
308 -0.7541 1.00000
309 -0.7402 1.00000
310 -0.7110 1.00000
311 -0.6946 1.00000
312 -0.6901 1.00000
313 -0.6706 1.00000
314 -0.6394 1.00000
315 -0.6280 1.00000
316 -0.6232 1.00000
317 -0.5848 1.00000
318 -0.5753 1.00000
319 -0.5712 1.00000
320 -0.5529 1.00000
321 -0.5143 1.00000
322 -0.5063 1.00000
323 -0.4781 1.00000
324 -0.4667 1.00000
325 -0.4524 1.00000
326 -0.4460 1.00000
327 -0.4422 1.00000
328 -0.4288 1.00001
329 -0.4222 1.00003
330 -0.3995 1.00040
331 -0.3880 1.00118
332 -0.3855 1.00147
333 -0.3794 1.00246
334 -0.3760 1.00323
335 -0.3669 1.00625
336 -0.3396 1.02643
337 -0.2818 0.79165
338 -0.2594 0.43626
339 -0.2530 0.33116
340 -0.2421 0.17583
341 -0.1998 -0.03518
342 -0.1947 -0.03279
343 -0.1836 -0.02346
344 -0.1826 -0.02245
345 -0.1780 -0.01832
346 -0.1744 -0.01538
347 -0.1470 -0.00244
348 -0.1427 -0.00171
349 -0.0316 -0.00000
350 0.0141 -0.00000
351 0.0172 -0.00000
352 0.0431 -0.00000
353 0.0499 -0.00000
354 0.0768 -0.00000
355 0.0811 -0.00000
356 0.0890 -0.00000
357 0.2854 -0.00000
358 0.3951 -0.00000
359 0.4155 -0.00000
360 0.4172 -0.00000
361 0.5053 -0.00000
362 0.5513 -0.00000
363 0.5938 -0.00000
364 0.6094 -0.00000
365 0.6755 -0.00000
366 1.2276 0.00000
367 1.3493 0.00000
368 1.3576 0.00000
369 1.4461 0.00000
370 1.5152 0.00000
371 1.6125 0.00000
372 1.6696 0.00000
373 1.7235 0.00000
374 1.7249 0.00000
375 1.8166 0.00000
376 1.8973 0.00000
377 2.0480 0.00000
378 2.0587 0.00000
379 2.2253 0.00000
380 2.2430 0.00000
381 2.6717 0.00000
382 2.7008 0.00000
383 2.7379 0.00000
384 2.7564 0.00000
385 2.9500 0.00000
386 3.0099 0.00000
387 3.2389 0.00000
388 3.2686 0.00000
389 3.2723 0.00000
390 3.3340 0.00000
391 3.5897 0.00000
392 3.7012 0.00000
393 3.8226 0.00000
394 3.9079 0.00000
395 3.9557 0.00000
396 4.0220 0.00000
397 4.0676 0.00000
398 4.1007 0.00000
399 4.1908 0.00000
400 4.2258 0.00000
401 4.8010 0.00000
402 4.9772 0.00000
403 4.9967 0.00000
404 5.0078 0.00000
405 5.1605 0.00000
406 5.2119 0.00000
407 5.2969 0.00000
408 5.3651 0.00000
409 5.3963 0.00000
410 5.4109 0.00000
411 5.4527 0.00000
412 5.5169 0.00000
413 5.6575 0.00000
414 5.6921 0.00000
415 5.7468 0.00000
416 5.8332 0.00000
417 5.8570 0.00000
418 5.8901 0.00000
419 5.9096 0.00000
420 5.9353 0.00000
421 5.9384 0.00000
422 5.9528 0.00000
423 5.9680 0.00000
424 6.0216 0.00000
425 6.0486 0.00000
426 6.0732 0.00000
427 6.1927 0.00000
428 6.2845 0.00000
429 6.4203 0.00000
430 6.4607 0.00000
431 6.4919 0.00000
432 6.5396 0.00000
433 6.6346 0.00000
434 6.6789 0.00000
435 6.7077 0.00000
436 6.7227 0.00000
437 6.7495 0.00000
438 6.7757 0.00000
439 6.8128 0.00000
440 6.8702 0.00000
441 6.9003 0.00000
442 6.9335 0.00000
443 7.0049 0.00000
444 7.0369 0.00000
445 7.0932 0.00000
446 7.1294 0.00000
447 7.1920 0.00000
448 7.2644 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.5506 1.00000
2 -21.2739 1.00000
3 -21.0046 1.00000
4 -20.4449 1.00000
5 -12.8274 1.00000
6 -10.0780 1.00000
7 -9.6153 1.00000
8 -8.9385 1.00000
9 -8.8098 1.00000
10 -8.3254 1.00000
11 -8.3237 1.00000
12 -8.2622 1.00000
13 -7.6385 1.00000
14 -7.4605 1.00000
15 -7.4333 1.00000
16 -7.4266 1.00000
17 -7.3097 1.00000
18 -7.1499 1.00000
19 -7.1118 1.00000
20 -7.1047 1.00000
21 -7.1017 1.00000
22 -7.0817 1.00000
23 -7.0000 1.00000
24 -6.9182 1.00000
25 -6.9143 1.00000
26 -6.8628 1.00000
27 -6.7634 1.00000
28 -6.7608 1.00000
29 -6.7214 1.00000
30 -6.6936 1.00000
31 -6.6924 1.00000
32 -6.6032 1.00000
33 -6.5905 1.00000
34 -6.5638 1.00000
35 -6.4886 1.00000
36 -6.4778 1.00000
37 -6.4739 1.00000
38 -6.3759 1.00000
39 -6.3625 1.00000
40 -6.3606 1.00000
41 -6.3374 1.00000
42 -6.3326 1.00000
43 -6.2525 1.00000
44 -6.2235 1.00000
45 -6.2121 1.00000
46 -6.1937 1.00000
47 -6.1602 1.00000
48 -6.1151 1.00000
49 -6.0845 1.00000
50 -6.0443 1.00000
51 -6.0393 1.00000
52 -6.0184 1.00000
53 -6.0111 1.00000
54 -5.9966 1.00000
55 -5.9834 1.00000
56 -5.9757 1.00000
57 -5.9668 1.00000
58 -5.9584 1.00000
59 -5.9572 1.00000
60 -5.9476 1.00000
61 -5.9405 1.00000
62 -5.9372 1.00000
63 -5.8989 1.00000
64 -5.8673 1.00000
65 -5.8441 1.00000
66 -5.7949 1.00000
67 -5.7866 1.00000
68 -5.7542 1.00000
69 -5.7242 1.00000
70 -5.6906 1.00000
71 -5.6511 1.00000
72 -5.6101 1.00000
73 -5.5989 1.00000
74 -5.5953 1.00000
75 -5.5684 1.00000
76 -5.5366 1.00000
77 -5.5285 1.00000
78 -5.4068 1.00000
79 -5.3968 1.00000
80 -5.2954 1.00000
81 -5.2841 1.00000
82 -5.2325 1.00000
83 -5.2277 1.00000
84 -5.1815 1.00000
85 -5.1763 1.00000
86 -5.1578 1.00000
87 -5.0818 1.00000
88 -5.0712 1.00000
89 -5.0588 1.00000
90 -5.0524 1.00000
91 -5.0191 1.00000
92 -5.0124 1.00000
93 -4.9838 1.00000
94 -4.9794 1.00000
95 -4.9573 1.00000
96 -4.8960 1.00000
97 -4.8844 1.00000
98 -4.8627 1.00000
99 -4.8250 1.00000
100 -4.8215 1.00000
101 -4.7814 1.00000
102 -4.7719 1.00000
103 -4.7528 1.00000
104 -4.7471 1.00000
105 -4.7444 1.00000
106 -4.7112 1.00000
107 -4.7073 1.00000
108 -4.6326 1.00000
109 -4.6259 1.00000
110 -4.6042 1.00000
111 -4.5953 1.00000
112 -4.5620 1.00000
113 -4.5505 1.00000
114 -4.5134 1.00000
115 -4.5116 1.00000
116 -4.4721 1.00000
117 -4.3888 1.00000
118 -4.3752 1.00000
119 -4.3728 1.00000
120 -4.3312 1.00000
121 -4.3238 1.00000
122 -4.2622 1.00000
123 -4.2447 1.00000
124 -4.1884 1.00000
125 -4.1749 1.00000
126 -4.1710 1.00000
127 -4.1555 1.00000
128 -4.1351 1.00000
129 -4.1308 1.00000
130 -4.0950 1.00000
131 -4.0646 1.00000
132 -4.0606 1.00000
133 -4.0546 1.00000
134 -4.0427 1.00000
135 -4.0126 1.00000
136 -4.0039 1.00000
137 -3.9902 1.00000
138 -3.9828 1.00000
139 -3.9724 1.00000
140 -3.9582 1.00000
141 -3.9468 1.00000
142 -3.9250 1.00000
143 -3.8970 1.00000
144 -3.8772 1.00000
145 -3.8525 1.00000
146 -3.7772 1.00000
147 -3.7751 1.00000
148 -3.7690 1.00000
149 -3.7551 1.00000
150 -3.7517 1.00000
151 -3.7427 1.00000
152 -3.7212 1.00000
153 -3.6937 1.00000
154 -3.6743 1.00000
155 -3.6703 1.00000
156 -3.6550 1.00000
157 -3.6431 1.00000
158 -3.6237 1.00000
159 -3.6037 1.00000
160 -3.5920 1.00000
161 -3.5708 1.00000
162 -3.5688 1.00000
163 -3.5529 1.00000
164 -3.5470 1.00000
165 -3.5374 1.00000
166 -3.5267 1.00000
167 -3.5204 1.00000
168 -3.4943 1.00000
169 -3.4883 1.00000
170 -3.4501 1.00000
171 -3.4315 1.00000
172 -3.4228 1.00000
173 -3.4137 1.00000
174 -3.4065 1.00000
175 -3.3968 1.00000
176 -3.3843 1.00000
177 -3.3795 1.00000
178 -3.3564 1.00000
179 -3.3512 1.00000
180 -3.3397 1.00000
181 -3.3236 1.00000
182 -3.2864 1.00000
183 -3.2797 1.00000
184 -3.2672 1.00000
185 -3.2433 1.00000
186 -3.2296 1.00000
187 -3.2273 1.00000
188 -3.2164 1.00000
189 -3.1934 1.00000
190 -3.1900 1.00000
191 -3.1819 1.00000
192 -3.1718 1.00000
193 -3.1639 1.00000
194 -3.1571 1.00000
195 -3.1553 1.00000
196 -3.1499 1.00000
197 -3.1167 1.00000
198 -3.0952 1.00000
199 -3.0827 1.00000
200 -2.9949 1.00000
201 -2.9887 1.00000
202 -2.9764 1.00000
203 -2.9073 1.00000
204 -2.9003 1.00000
205 -2.8927 1.00000
206 -2.8752 1.00000
207 -2.8704 1.00000
208 -2.8431 1.00000
209 -2.7847 1.00000
210 -2.7749 1.00000
211 -2.7683 1.00000
212 -2.7601 1.00000
213 -2.7422 1.00000
214 -2.6527 1.00000
215 -2.6186 1.00000
216 -2.6032 1.00000
217 -2.5957 1.00000
218 -2.5948 1.00000
219 -2.5700 1.00000
220 -2.5490 1.00000
221 -2.4557 1.00000
222 -2.4421 1.00000
223 -2.4379 1.00000
224 -2.4308 1.00000
225 -2.4246 1.00000
226 -2.4209 1.00000
227 -2.4172 1.00000
228 -2.4030 1.00000
229 -2.3999 1.00000
230 -2.3909 1.00000
231 -2.3758 1.00000
232 -2.3549 1.00000
233 -2.3362 1.00000
234 -2.3149 1.00000
235 -2.3099 1.00000
236 -2.3016 1.00000
237 -2.2521 1.00000
238 -2.2272 1.00000
239 -2.2209 1.00000
240 -2.2091 1.00000
241 -2.1872 1.00000
242 -2.1670 1.00000
243 -2.1492 1.00000
244 -2.1264 1.00000
245 -2.0595 1.00000
246 -2.0446 1.00000
247 -2.0167 1.00000
248 -2.0077 1.00000
249 -1.9712 1.00000
250 -1.9677 1.00000
251 -1.9606 1.00000
252 -1.9407 1.00000
253 -1.8647 1.00000
254 -1.8624 1.00000
255 -1.8406 1.00000
256 -1.8252 1.00000
257 -1.7612 1.00000
258 -1.7588 1.00000
259 -1.6748 1.00000
260 -1.6693 1.00000
261 -1.6641 1.00000
262 -1.6369 1.00000
263 -1.6293 1.00000
264 -1.6150 1.00000
265 -1.6103 1.00000
266 -1.5668 1.00000
267 -1.5557 1.00000
268 -1.4859 1.00000
269 -1.4701 1.00000
270 -1.4569 1.00000
271 -1.4479 1.00000
272 -1.4459 1.00000
273 -1.4349 1.00000
274 -1.3990 1.00000
275 -1.3922 1.00000
276 -1.3766 1.00000
277 -1.3686 1.00000
278 -1.3622 1.00000
279 -1.3581 1.00000
280 -1.3484 1.00000
281 -1.3280 1.00000
282 -1.3146 1.00000
283 -1.3076 1.00000
284 -1.2835 1.00000
285 -1.2622 1.00000
286 -1.2478 1.00000
287 -1.2337 1.00000
288 -1.2128 1.00000
289 -1.1865 1.00000
290 -1.1573 1.00000
291 -1.1516 1.00000
292 -1.1143 1.00000
293 -1.1008 1.00000
294 -1.0923 1.00000
295 -1.0882 1.00000
296 -1.0806 1.00000
297 -1.0623 1.00000
298 -0.9362 1.00000
299 -0.9304 1.00000
300 -0.9041 1.00000
301 -0.8862 1.00000
302 -0.8750 1.00000
303 -0.8714 1.00000
304 -0.8371 1.00000
305 -0.8252 1.00000
306 -0.8078 1.00000
307 -0.7688 1.00000
308 -0.7555 1.00000
309 -0.7356 1.00000
310 -0.7124 1.00000
311 -0.6920 1.00000
312 -0.6894 1.00000
313 -0.6708 1.00000
314 -0.6406 1.00000
315 -0.6272 1.00000
316 -0.6217 1.00000
317 -0.5819 1.00000
318 -0.5753 1.00000
319 -0.5680 1.00000
320 -0.5600 1.00000
321 -0.5146 1.00000
322 -0.5078 1.00000
323 -0.4752 1.00000
324 -0.4728 1.00000
325 -0.4544 1.00000
326 -0.4510 1.00000
327 -0.4447 1.00000
328 -0.4320 1.00001
329 -0.4229 1.00003
330 -0.3943 1.00066
331 -0.3907 1.00093
332 -0.3812 1.00213
333 -0.3781 1.00273
334 -0.3642 1.00749
335 -0.3593 1.01022
336 -0.3299 1.03391
337 -0.2643 0.51792
338 -0.2510 0.29985
339 -0.2406 0.15753
340 -0.2384 0.13223
341 -0.1968 -0.03403
342 -0.1879 -0.02737
343 -0.1805 -0.02054
344 -0.1780 -0.01839
345 -0.1731 -0.01435
346 -0.1665 -0.00983
347 -0.1460 -0.00225
348 -0.1429 -0.00174
349 -0.0172 -0.00000
350 0.0051 -0.00000
351 0.0158 -0.00000
352 0.0339 -0.00000
353 0.0392 -0.00000
354 0.0665 -0.00000
355 0.0738 -0.00000
356 0.0867 -0.00000
357 0.2811 -0.00000
358 0.3993 -0.00000
359 0.4148 -0.00000
360 0.4164 -0.00000
361 0.5025 -0.00000
362 0.5450 -0.00000
363 0.5951 -0.00000
364 0.6055 -0.00000
365 0.6703 -0.00000
366 1.2212 0.00000
367 1.3526 0.00000
368 1.3622 0.00000
369 1.4357 0.00000
370 1.5077 0.00000
371 1.6147 0.00000
372 1.6670 0.00000
373 1.7217 0.00000
374 1.7260 0.00000
375 1.8260 0.00000
376 1.9078 0.00000
377 2.0450 0.00000
378 2.0519 0.00000
379 2.2276 0.00000
380 2.2366 0.00000
381 2.6651 0.00000
382 2.7134 0.00000
383 2.7335 0.00000
384 2.7595 0.00000
385 2.9197 0.00000
386 2.9985 0.00000
387 3.2650 0.00000
388 3.2721 0.00000
389 3.2974 0.00000
390 3.3110 0.00000
391 3.5431 0.00000
392 3.7523 0.00000
393 3.8242 0.00000
394 3.9117 0.00000
395 3.9454 0.00000
396 4.0043 0.00000
397 4.0442 0.00000
398 4.0574 0.00000
399 4.2076 0.00000
400 4.2299 0.00000
401 4.8289 0.00000
402 4.9802 0.00000
403 5.0040 0.00000
404 5.0125 0.00000
405 5.1775 0.00000
406 5.2031 0.00000
407 5.3345 0.00000
408 5.3631 0.00000
409 5.3973 0.00000
410 5.4064 0.00000
411 5.4604 0.00000
412 5.5423 0.00000
413 5.6537 0.00000
414 5.6945 0.00000
415 5.7291 0.00000
416 5.7799 0.00000
417 5.8665 0.00000
418 5.8958 0.00000
419 5.9272 0.00000
420 5.9345 0.00000
421 5.9379 0.00000
422 5.9543 0.00000
423 5.9593 0.00000
424 6.0059 0.00000
425 6.0471 0.00000
426 6.0716 0.00000
427 6.1434 0.00000
428 6.2744 0.00000
429 6.4192 0.00000
430 6.4767 0.00000
431 6.5221 0.00000
432 6.5513 0.00000
433 6.6391 0.00000
434 6.6856 0.00000
435 6.7073 0.00000
436 6.7265 0.00000
437 6.7466 0.00000
438 6.7824 0.00000
439 6.8159 0.00000
440 6.8744 0.00000
441 6.8858 0.00000
442 6.8995 0.00000
443 6.9812 0.00000
444 7.0095 0.00000
445 7.0541 0.00000
446 7.1496 0.00000
447 7.2244 0.00000
448 7.3233 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5506 1.00000
2 -21.2740 1.00000
3 -21.0047 1.00000
4 -20.4450 1.00000
5 -12.8274 1.00000
6 -10.0778 1.00000
7 -9.1578 1.00000
8 -9.1491 1.00000
9 -9.1463 1.00000
10 -8.8109 1.00000
11 -7.8445 1.00000
12 -7.8115 1.00000
13 -7.8055 1.00000
14 -7.4635 1.00000
15 -7.4533 1.00000
16 -7.4502 1.00000
17 -7.4259 1.00000
18 -7.0379 1.00000
19 -6.9877 1.00000
20 -6.9810 1.00000
21 -6.9778 1.00000
22 -6.9729 1.00000
23 -6.9695 1.00000
24 -6.9671 1.00000
25 -6.7305 1.00000
26 -6.6968 1.00000
27 -6.6904 1.00000
28 -6.6832 1.00000
29 -6.6806 1.00000
30 -6.6770 1.00000
31 -6.6239 1.00000
32 -6.6186 1.00000
33 -6.6137 1.00000
34 -6.6129 1.00000
35 -6.6079 1.00000
36 -6.6052 1.00000
37 -6.4983 1.00000
38 -6.4755 1.00000
39 -6.4682 1.00000
40 -6.4648 1.00000
41 -6.4595 1.00000
42 -6.4565 1.00000
43 -6.4174 1.00000
44 -6.4156 1.00000
45 -6.4074 1.00000
46 -6.1956 1.00000
47 -6.1730 1.00000
48 -6.1703 1.00000
49 -6.1675 1.00000
50 -6.1641 1.00000
51 -6.1623 1.00000
52 -6.1103 1.00000
53 -6.0501 1.00000
54 -6.0412 1.00000
55 -6.0378 1.00000
56 -5.9772 1.00000
57 -5.9748 1.00000
58 -5.9696 1.00000
59 -5.9664 1.00000
60 -5.9656 1.00000
61 -5.9047 1.00000
62 -5.8007 1.00000
63 -5.6913 1.00000
64 -5.6867 1.00000
65 -5.6728 1.00000
66 -5.6715 1.00000
67 -5.6687 1.00000
68 -5.6658 1.00000
69 -5.6600 1.00000
70 -5.6560 1.00000
71 -5.6474 1.00000
72 -5.6270 1.00000
73 -5.6237 1.00000
74 -5.5825 1.00000
75 -5.5342 1.00000
76 -5.5273 1.00000
77 -5.5246 1.00000
78 -5.5207 1.00000
79 -5.5177 1.00000
80 -5.5013 1.00000
81 -5.4022 1.00000
82 -5.3978 1.00000
83 -5.3815 1.00000
84 -5.1871 1.00000
85 -5.1797 1.00000
86 -5.1745 1.00000
87 -5.0764 1.00000
88 -5.0548 1.00000
89 -5.0496 1.00000
90 -5.0470 1.00000
91 -5.0446 1.00000
92 -5.0393 1.00000
93 -5.0257 1.00000
94 -5.0227 1.00000
95 -5.0165 1.00000
96 -5.0126 1.00000
97 -4.9984 1.00000
98 -4.9064 1.00000
99 -4.9031 1.00000
100 -4.9002 1.00000
101 -4.8610 1.00000
102 -4.7945 1.00000
103 -4.7171 1.00000
104 -4.7134 1.00000
105 -4.7069 1.00000
106 -4.6988 1.00000
107 -4.6981 1.00000
108 -4.6880 1.00000
109 -4.6751 1.00000
110 -4.5656 1.00000
111 -4.5568 1.00000
112 -4.5553 1.00000
113 -4.4441 1.00000
114 -4.4369 1.00000
115 -4.4186 1.00000
116 -4.3475 1.00000
117 -4.3386 1.00000
118 -4.3346 1.00000
119 -4.3305 1.00000
120 -4.3215 1.00000
121 -4.3198 1.00000
122 -4.3131 1.00000
123 -4.3115 1.00000
124 -4.3063 1.00000
125 -4.3024 1.00000
126 -4.3007 1.00000
127 -4.2836 1.00000
128 -4.0810 1.00000
129 -4.0489 1.00000
130 -4.0335 1.00000
131 -4.0314 1.00000
132 -4.0086 1.00000
133 -3.9995 1.00000
134 -3.9959 1.00000
135 -3.9922 1.00000
136 -3.9725 1.00000
137 -3.9521 1.00000
138 -3.9426 1.00000
139 -3.9267 1.00000
140 -3.8775 1.00000
141 -3.8710 1.00000
142 -3.8521 1.00000
143 -3.8480 1.00000
144 -3.8397 1.00000
145 -3.8353 1.00000
146 -3.7805 1.00000
147 -3.7668 1.00000
148 -3.7580 1.00000
149 -3.7495 1.00000
150 -3.7481 1.00000
151 -3.7404 1.00000
152 -3.7383 1.00000
153 -3.7268 1.00000
154 -3.7138 1.00000
155 -3.6984 1.00000
156 -3.6890 1.00000
157 -3.6797 1.00000
158 -3.6741 1.00000
159 -3.6588 1.00000
160 -3.6478 1.00000
161 -3.6304 1.00000
162 -3.6033 1.00000
163 -3.6002 1.00000
164 -3.5747 1.00000
165 -3.5495 1.00000
166 -3.5405 1.00000
167 -3.5074 1.00000
168 -3.4736 1.00000
169 -3.4689 1.00000
170 -3.4642 1.00000
171 -3.4571 1.00000
172 -3.4526 1.00000
173 -3.4482 1.00000
174 -3.4424 1.00000
175 -3.4397 1.00000
176 -3.4269 1.00000
177 -3.4113 1.00000
178 -3.4031 1.00000
179 -3.3799 1.00000
180 -3.3724 1.00000
181 -3.3707 1.00000
182 -3.3608 1.00000
183 -3.3397 1.00000
184 -3.3256 1.00000
185 -3.3128 1.00000
186 -3.3036 1.00000
187 -3.2867 1.00000
188 -3.2752 1.00000
189 -3.2602 1.00000
190 -3.2165 1.00000
191 -3.2085 1.00000
192 -3.1560 1.00000
193 -3.1429 1.00000
194 -3.1370 1.00000
195 -3.1318 1.00000
196 -3.1124 1.00000
197 -3.0375 1.00000
198 -3.0323 1.00000
199 -3.0156 1.00000
200 -3.0085 1.00000
201 -3.0000 1.00000
202 -2.9737 1.00000
203 -2.9503 1.00000
204 -2.9411 1.00000
205 -2.9117 1.00000
206 -2.8690 1.00000
207 -2.8366 1.00000
208 -2.8334 1.00000
209 -2.7479 1.00000
210 -2.7245 1.00000
211 -2.7134 1.00000
212 -2.6371 1.00000
213 -2.4842 1.00000
214 -2.4724 1.00000
215 -2.4543 1.00000
216 -2.4027 1.00000
217 -2.3892 1.00000
218 -2.3809 1.00000
219 -2.3776 1.00000
220 -2.3713 1.00000
221 -2.3694 1.00000
222 -2.3479 1.00000
223 -2.3421 1.00000
224 -2.3356 1.00000
225 -2.3278 1.00000
226 -2.2926 1.00000
227 -2.2854 1.00000
228 -2.2696 1.00000
229 -2.2604 1.00000
230 -2.2409 1.00000
231 -2.2306 1.00000
232 -2.2236 1.00000
233 -2.2212 1.00000
234 -2.2178 1.00000
235 -2.2086 1.00000
236 -2.1961 1.00000
237 -2.1906 1.00000
238 -2.1796 1.00000
239 -2.1118 1.00000
240 -2.1069 1.00000
241 -2.0984 1.00000
242 -2.0947 1.00000
243 -2.0864 1.00000
244 -2.0829 1.00000
245 -2.0706 1.00000
246 -2.0469 1.00000
247 -1.9827 1.00000
248 -1.9673 1.00000
249 -1.9609 1.00000
250 -1.9545 1.00000
251 -1.9493 1.00000
252 -1.9424 1.00000
253 -1.9362 1.00000
254 -1.9274 1.00000
255 -1.9174 1.00000
256 -1.9076 1.00000
257 -1.8959 1.00000
258 -1.8661 1.00000
259 -1.8606 1.00000
260 -1.8542 1.00000
261 -1.8299 1.00000
262 -1.6350 1.00000
263 -1.6262 1.00000
264 -1.5663 1.00000
265 -1.5263 1.00000
266 -1.5117 1.00000
267 -1.5041 1.00000
268 -1.4633 1.00000
269 -1.4585 1.00000
270 -1.4526 1.00000
271 -1.4497 1.00000
272 -1.4477 1.00000
273 -1.4245 1.00000
274 -1.3537 1.00000
275 -1.3514 1.00000
276 -1.3332 1.00000
277 -1.2528 1.00000
278 -1.2474 1.00000
279 -1.2441 1.00000
280 -1.2387 1.00000
281 -1.2361 1.00000
282 -1.2318 1.00000
283 -1.2209 1.00000
284 -1.2107 1.00000
285 -1.1824 1.00000
286 -1.1205 1.00000
287 -1.1055 1.00000
288 -1.0933 1.00000
289 -1.0873 1.00000
290 -1.0826 1.00000
291 -1.0797 1.00000
292 -1.0755 1.00000
293 -1.0731 1.00000
294 -1.0676 1.00000
295 -1.0651 1.00000
296 -1.0590 1.00000
297 -1.0426 1.00000
298 -1.0400 1.00000
299 -1.0347 1.00000
300 -1.0236 1.00000
301 -0.9782 1.00000
302 -0.9693 1.00000
303 -0.9337 1.00000
304 -0.8718 1.00000
305 -0.7933 1.00000
306 -0.7855 1.00000
307 -0.7815 1.00000
308 -0.7738 1.00000
309 -0.7696 1.00000
310 -0.7491 1.00000
311 -0.6726 1.00000
312 -0.6707 1.00000
313 -0.6639 1.00000
314 -0.6039 1.00000
315 -0.5976 1.00000
316 -0.5933 1.00000
317 -0.5923 1.00000
318 -0.5851 1.00000
319 -0.5742 1.00000
320 -0.5613 1.00000
321 -0.5515 1.00000
322 -0.5477 1.00000
323 -0.5045 1.00000
324 -0.4947 1.00000
325 -0.4923 1.00000
326 -0.4904 1.00000
327 -0.4810 1.00000
328 -0.4780 1.00000
329 -0.4486 1.00000
330 -0.4434 1.00000
331 -0.4396 1.00000
332 -0.4344 1.00001
333 -0.4304 1.00001
334 -0.4281 1.00002
335 -0.4252 1.00002
336 -0.4221 1.00003
337 -0.4173 1.00006
338 -0.4111 1.00012
339 -0.4060 1.00020
340 -0.4019 1.00031
341 -0.3859 1.00142
342 -0.3698 1.00512
343 -0.3004 0.97389
344 -0.1547 -0.00443
345 -0.1513 -0.00344
346 -0.1465 -0.00234
347 -0.1402 -0.00138
348 -0.1329 -0.00071
349 -0.1226 -0.00026
350 -0.0966 -0.00001
351 -0.0924 -0.00001
352 -0.0832 -0.00000
353 0.1872 -0.00000
354 0.1924 -0.00000
355 0.2013 -0.00000
356 0.2040 -0.00000
357 0.2066 -0.00000
358 0.2100 -0.00000
359 0.4149 -0.00000
360 0.4220 -0.00000
361 0.4289 -0.00000
362 0.4322 -0.00000
363 0.4372 -0.00000
364 0.4398 -0.00000
365 0.5332 -0.00000
366 0.5522 -0.00000
367 0.5922 -0.00000
368 0.9538 -0.00000
369 0.9784 -0.00000
370 1.0585 -0.00000
371 1.4379 0.00000
372 1.4471 0.00000
373 1.4705 0.00000
374 1.4796 0.00000
375 1.4966 0.00000
376 1.5859 0.00000
377 2.4793 0.00000
378 2.5243 0.00000
379 2.5736 0.00000
380 2.6230 0.00000
381 2.6467 0.00000
382 2.7383 0.00000
383 3.0360 0.00000
384 3.0437 0.00000
385 3.0505 0.00000
386 3.4409 0.00000
387 3.5136 0.00000
388 3.5231 0.00000
389 3.5548 0.00000
390 3.7065 0.00000
391 3.7483 0.00000
392 3.7633 0.00000
393 3.7802 0.00000
394 3.8210 0.00000
395 3.9244 0.00000
396 3.9774 0.00000
397 4.0040 0.00000
398 4.0256 0.00000
399 4.3810 0.00000
400 4.3887 0.00000
401 4.4203 0.00000
402 4.6470 0.00000
403 4.6869 0.00000
404 4.6943 0.00000
405 4.7870 0.00000
406 5.0530 0.00000
407 5.2196 0.00000
408 5.3040 0.00000
409 5.3521 0.00000
410 5.4152 0.00000
411 5.4806 0.00000
412 5.5271 0.00000
413 5.7109 0.00000
414 5.7231 0.00000
415 5.7511 0.00000
416 5.7958 0.00000
417 5.8254 0.00000
418 5.8443 0.00000
419 5.9465 0.00000
420 5.9736 0.00000
421 5.9932 0.00000
422 6.0216 0.00000
423 6.1235 0.00000
424 6.2524 0.00000
425 6.2845 0.00000
426 6.3151 0.00000
427 6.3830 0.00000
428 6.3944 0.00000
429 6.4186 0.00000
430 6.4381 0.00000
431 6.4588 0.00000
432 6.5068 0.00000
433 6.5851 0.00000
434 6.5934 0.00000
435 6.6196 0.00000
436 6.6686 0.00000
437 6.7027 0.00000
438 6.8245 0.00000
439 6.8787 0.00000
440 6.9430 0.00000
441 6.9582 0.00000
442 6.9831 0.00000
443 7.2298 0.00000
444 7.3238 0.00000
445 7.3498 0.00000
446 7.4361 0.00000
447 7.4916 0.00000
448 7.5925 0.00000
Fermi energy: -0.2632175126
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5506 1.00000
2 -21.2739 1.00000
3 -21.0048 1.00000
4 -20.4450 1.00000
5 -12.8275 1.00000
6 -10.0787 1.00000
7 -9.8581 1.00000
8 -8.8123 1.00000
9 -8.5015 1.00000
10 -8.0285 1.00000
11 -8.0210 1.00000
12 -8.0193 1.00000
13 -8.0179 1.00000
14 -8.0166 1.00000
15 -8.0107 1.00000
16 -7.5094 1.00000
17 -7.3552 1.00000
18 -7.3234 1.00000
19 -7.0990 1.00000
20 -7.0912 1.00000
21 -7.0854 1.00000
22 -7.0401 1.00000
23 -6.9498 1.00000
24 -6.9481 1.00000
25 -6.9447 1.00000
26 -6.9336 1.00000
27 -6.9293 1.00000
28 -6.9244 1.00000
29 -6.9234 1.00000
30 -6.9213 1.00000
31 -6.9173 1.00000
32 -6.4907 1.00000
33 -6.4856 1.00000
34 -6.4843 1.00000
35 -6.3220 1.00000
36 -6.1892 1.00000
37 -6.1883 1.00000
38 -6.1827 1.00000
39 -6.1799 1.00000
40 -6.1783 1.00000
41 -6.1774 1.00000
42 -6.1750 1.00000
43 -6.1746 1.00000
44 -6.1726 1.00000
45 -6.1705 1.00000
46 -6.1695 1.00000
47 -6.1646 1.00000
48 -6.1619 1.00000
49 -6.1592 1.00000
50 -6.1000 1.00000
51 -6.0801 1.00000
52 -6.0766 1.00000
53 -6.0338 1.00000
54 -6.0223 1.00000
55 -6.0183 1.00000
56 -6.0111 1.00000
57 -6.0086 1.00000
58 -6.0061 1.00000
59 -5.9735 1.00000
60 -5.8687 1.00000
61 -5.8269 1.00000
62 -5.8216 1.00000
63 -5.8193 1.00000
64 -5.8069 1.00000
65 -5.7966 1.00000
66 -5.7053 1.00000
67 -5.6972 1.00000
68 -5.6958 1.00000
69 -5.6928 1.00000
70 -5.6868 1.00000
71 -5.6844 1.00000
72 -5.6333 1.00000
73 -5.3541 1.00000
74 -5.3468 1.00000
75 -5.3441 1.00000
76 -5.3426 1.00000
77 -5.3398 1.00000
78 -5.3302 1.00000
79 -5.2596 1.00000
80 -5.2462 1.00000
81 -5.2318 1.00000
82 -5.1948 1.00000
83 -5.1876 1.00000
84 -5.1806 1.00000
85 -5.1800 1.00000
86 -5.1745 1.00000
87 -5.1724 1.00000
88 -5.1463 1.00000
89 -5.1411 1.00000
90 -5.1405 1.00000
91 -5.1366 1.00000
92 -5.1343 1.00000
93 -5.1295 1.00000
94 -4.8851 1.00000
95 -4.7490 1.00000
96 -4.7448 1.00000
97 -4.7292 1.00000
98 -4.7250 1.00000
99 -4.7224 1.00000
100 -4.7186 1.00000
101 -4.6846 1.00000
102 -4.6809 1.00000
103 -4.6795 1.00000
104 -4.6753 1.00000
105 -4.6707 1.00000
106 -4.6696 1.00000
107 -4.6692 1.00000
108 -4.6655 1.00000
109 -4.6621 1.00000
110 -4.6620 1.00000
111 -4.6577 1.00000
112 -4.6363 1.00000
113 -4.5491 1.00000
114 -4.5441 1.00000
115 -4.5399 1.00000
116 -4.5366 1.00000
117 -4.5333 1.00000
118 -4.5280 1.00000
119 -4.2910 1.00000
120 -4.2591 1.00000
121 -4.2574 1.00000
122 -4.2503 1.00000
123 -4.2461 1.00000
124 -4.2397 1.00000
125 -4.2336 1.00000
126 -4.2317 1.00000
127 -4.2244 1.00000
128 -4.1735 1.00000
129 -4.1679 1.00000
130 -4.1506 1.00000
131 -4.1242 1.00000
132 -4.1132 1.00000
133 -4.1031 1.00000
134 -4.0890 1.00000
135 -4.0869 1.00000
136 -4.0836 1.00000
137 -4.0808 1.00000
138 -3.9898 1.00000
139 -3.9550 1.00000
140 -3.9502 1.00000
141 -3.9486 1.00000
142 -3.9428 1.00000
143 -3.9377 1.00000
144 -3.9291 1.00000
145 -3.9249 1.00000
146 -3.9201 1.00000
147 -3.8990 1.00000
148 -3.8142 1.00000
149 -3.8113 1.00000
150 -3.7334 1.00000
151 -3.7178 1.00000
152 -3.7147 1.00000
153 -3.7095 1.00000
154 -3.7055 1.00000
155 -3.6981 1.00000
156 -3.6354 1.00000
157 -3.6222 1.00000
158 -3.6088 1.00000
159 -3.5968 1.00000
160 -3.4765 1.00000
161 -3.4641 1.00000
162 -3.4576 1.00000
163 -3.4553 1.00000
164 -3.4513 1.00000
165 -3.4477 1.00000
166 -3.4152 1.00000
167 -3.3607 1.00000
168 -3.3543 1.00000
169 -3.3534 1.00000
170 -3.3435 1.00000
171 -3.3374 1.00000
172 -3.3336 1.00000
173 -3.3306 1.00000
174 -3.3081 1.00000
175 -3.2948 1.00000
176 -3.2894 1.00000
177 -3.2781 1.00000
178 -3.2688 1.00000
179 -3.2663 1.00000
180 -3.2637 1.00000
181 -3.2602 1.00000
182 -3.2583 1.00000
183 -3.2546 1.00000
184 -3.2513 1.00000
185 -3.2476 1.00000
186 -3.2451 1.00000
187 -3.2434 1.00000
188 -3.2419 1.00000
189 -3.2374 1.00000
190 -3.2340 1.00000
191 -3.2302 1.00000
192 -3.2271 1.00000
193 -3.2219 1.00000
194 -3.2188 1.00000
195 -3.1343 1.00000
196 -3.1266 1.00000
197 -3.1224 1.00000
198 -3.1143 1.00000
199 -3.1126 1.00000
200 -3.0956 1.00000
201 -3.0728 1.00000
202 -3.0697 1.00000
203 -3.0564 1.00000
204 -3.0492 1.00000
205 -3.0429 1.00000
206 -3.0248 1.00000
207 -2.9967 1.00000
208 -2.9741 1.00000
209 -2.9629 1.00000
210 -2.9543 1.00000
211 -2.9459 1.00000
212 -2.9397 1.00000
213 -2.9266 1.00000
214 -2.9260 1.00000
215 -2.8916 1.00000
216 -2.8064 1.00000
217 -2.6003 1.00000
218 -2.5615 1.00000
219 -2.5560 1.00000
220 -2.5488 1.00000
221 -2.5457 1.00000
222 -2.5397 1.00000
223 -2.5358 1.00000
224 -2.4949 1.00000
225 -2.4932 1.00000
226 -2.4862 1.00000
227 -2.4848 1.00000
228 -2.4796 1.00000
229 -2.4730 1.00000
230 -2.4281 1.00000
231 -2.4219 1.00000
232 -2.4151 1.00000
233 -2.3735 1.00000
234 -2.3661 1.00000
235 -2.3544 1.00000
236 -2.2861 1.00000
237 -2.2808 1.00000
238 -2.2799 1.00000
239 -2.2727 1.00000
240 -2.2688 1.00000
241 -2.2610 1.00000
242 -2.2498 1.00000
243 -2.1990 1.00000
244 -2.1927 1.00000
245 -2.1902 1.00000
246 -2.1804 1.00000
247 -2.1347 1.00000
248 -2.0576 1.00000
249 -1.9168 1.00000
250 -1.9014 1.00000
251 -1.8985 1.00000
252 -1.8849 1.00000
253 -1.8827 1.00000
254 -1.8813 1.00000
255 -1.8547 1.00000
256 -1.8263 1.00000
257 -1.8245 1.00000
258 -1.8179 1.00000
259 -1.8073 1.00000
260 -1.8049 1.00000
261 -1.8023 1.00000
262 -1.8011 1.00000
263 -1.7825 1.00000
264 -1.7772 1.00000
265 -1.7731 1.00000
266 -1.7716 1.00000
267 -1.7701 1.00000
268 -1.7616 1.00000
269 -1.6103 1.00000
270 -1.6045 1.00000
271 -1.6006 1.00000
272 -1.5922 1.00000
273 -1.5844 1.00000
274 -1.5800 1.00000
275 -1.5493 1.00000
276 -1.5382 1.00000
277 -1.5346 1.00000
278 -1.5328 1.00000
279 -1.5225 1.00000
280 -1.5031 1.00000
281 -1.4911 1.00000
282 -1.4822 1.00000
283 -1.4770 1.00000
284 -1.4690 1.00000
285 -1.4634 1.00000
286 -1.4489 1.00000
287 -1.4347 1.00000
288 -1.3397 1.00000
289 -1.3292 1.00000
290 -1.3229 1.00000
291 -1.3181 1.00000
292 -1.3101 1.00000
293 -1.3058 1.00000
294 -1.2957 1.00000
295 -1.2115 1.00000
296 -1.2068 1.00000
297 -1.2008 1.00000
298 -1.0363 1.00000
299 -1.0109 1.00000
300 -1.0008 1.00000
301 -0.8131 1.00000
302 -0.8019 1.00000
303 -0.7990 1.00000
304 -0.7955 1.00000
305 -0.7912 1.00000
306 -0.7899 1.00000
307 -0.7332 1.00000
308 -0.7281 1.00000
309 -0.6665 1.00000
310 -0.6153 1.00000
311 -0.6059 1.00000
312 -0.5986 1.00000
313 -0.5936 1.00000
314 -0.5786 1.00000
315 -0.5371 1.00000
316 -0.4827 1.00000
317 -0.4719 1.00000
318 -0.4358 1.00001
319 -0.3975 1.00048
320 -0.3949 1.00063
321 -0.3916 1.00085
322 -0.2959 0.94258
323 -0.2730 0.66282
324 -0.2394 0.14313
325 -0.2351 0.09782
326 -0.2300 0.05296
327 -0.2273 0.03382
328 -0.2264 0.02808
329 -0.2229 0.00829
330 -0.2190 -0.00869
331 -0.2168 -0.01604
332 -0.2087 -0.03215
333 -0.2070 -0.03368
334 -0.2024 -0.03545
335 -0.1911 -0.03013
336 -0.1621 -0.00744
337 -0.1605 -0.00667
338 -0.1549 -0.00451
339 -0.0306 -0.00000
340 -0.0108 -0.00000
341 0.0038 -0.00000
342 0.0068 -0.00000
343 0.0167 -0.00000
344 0.0199 -0.00000
345 0.0209 -0.00000
346 0.0256 -0.00000
347 0.0319 -0.00000
348 0.0364 -0.00000
349 0.0414 -0.00000
350 0.0419 -0.00000
351 0.0496 -0.00000
352 0.0540 -0.00000
353 0.1506 -0.00000
354 0.3189 -0.00000
355 0.3236 -0.00000
356 0.3279 -0.00000
357 0.3504 -0.00000
358 0.3506 -0.00000
359 0.3534 -0.00000
360 0.4226 -0.00000
361 0.6770 -0.00000
362 0.6974 -0.00000
363 0.7352 -0.00000
364 1.8029 0.00000
365 1.8054 0.00000
366 1.8079 0.00000
367 1.8085 0.00000
368 1.8095 0.00000
369 1.8109 0.00000
370 2.0282 0.00000
371 2.0607 0.00000
372 2.1049 0.00000
373 2.1179 0.00000
374 2.1238 0.00000
375 2.1329 0.00000
376 2.1452 0.00000
377 2.1718 0.00000
378 2.2471 0.00000
379 2.3249 0.00000
380 2.3351 0.00000
381 2.3418 0.00000
382 2.3452 0.00000
383 2.3521 0.00000
384 2.4131 0.00000
385 2.4696 0.00000
386 2.4774 0.00000
387 2.4983 0.00000
388 2.8096 0.00000
389 2.8153 0.00000
390 2.8297 0.00000
391 3.3179 0.00000
392 3.4235 0.00000
393 3.4395 0.00000
394 3.4573 0.00000
395 3.4869 0.00000
396 3.5270 0.00000
397 3.7530 0.00000
398 4.2848 0.00000
399 4.3957 0.00000
400 4.4350 0.00000
401 4.4456 0.00000
402 4.4752 0.00000
403 4.5292 0.00000
404 4.8446 0.00000
405 4.9488 0.00000
406 5.2110 0.00000
407 5.2491 0.00000
408 5.2850 0.00000
409 5.3104 0.00000
410 5.3359 0.00000
411 5.3555 0.00000
412 5.3967 0.00000
413 5.5949 0.00000
414 5.6717 0.00000
415 5.7392 0.00000
416 5.7776 0.00000
417 5.8212 0.00000
418 5.8604 0.00000
419 5.8944 0.00000
420 5.8982 0.00000
421 5.9911 0.00000
422 6.1862 0.00000
423 6.2557 0.00000
424 6.3285 0.00000
425 6.3678 0.00000
426 6.3843 0.00000
427 6.4036 0.00000
428 6.4326 0.00000
429 6.4969 0.00000
430 6.5474 0.00000
431 6.7494 0.00000
432 6.7771 0.00000
433 6.8494 0.00000
434 6.8828 0.00000
435 6.9109 0.00000
436 7.0125 0.00000
437 7.0671 0.00000
438 7.0990 0.00000
439 7.1279 0.00000
440 7.2098 0.00000
441 7.2877 0.00000
442 7.3359 0.00000
443 7.3789 0.00000
444 7.4036 0.00000
445 7.4120 0.00000
446 7.4417 0.00000
447 7.4929 0.00000
448 7.5268 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.5505 1.00000
2 -21.2739 1.00000
3 -21.0046 1.00000
4 -20.4450 1.00000
5 -12.8274 1.00000
6 -10.0779 1.00000
7 -9.6152 1.00000
8 -8.9364 1.00000
9 -8.8119 1.00000
10 -8.3267 1.00000
11 -8.3228 1.00000
12 -8.2622 1.00000
13 -7.6366 1.00000
14 -7.4657 1.00000
15 -7.4345 1.00000
16 -7.4291 1.00000
17 -7.3069 1.00000
18 -7.1481 1.00000
19 -7.1100 1.00000
20 -7.1003 1.00000
21 -7.0890 1.00000
22 -7.0859 1.00000
23 -7.0018 1.00000
24 -6.9203 1.00000
25 -6.9162 1.00000
26 -6.8635 1.00000
27 -6.7634 1.00000
28 -6.7606 1.00000
29 -6.7259 1.00000
30 -6.6955 1.00000
31 -6.6933 1.00000
32 -6.5969 1.00000
33 -6.5900 1.00000
34 -6.5670 1.00000
35 -6.4871 1.00000
36 -6.4804 1.00000
37 -6.4724 1.00000
38 -6.3772 1.00000
39 -6.3635 1.00000
40 -6.3605 1.00000
41 -6.3379 1.00000
42 -6.3314 1.00000
43 -6.2667 1.00000
44 -6.2248 1.00000
45 -6.2151 1.00000
46 -6.1897 1.00000
47 -6.1395 1.00000
48 -6.1151 1.00000
49 -6.0690 1.00000
50 -6.0481 1.00000
51 -6.0451 1.00000
52 -6.0209 1.00000
53 -6.0148 1.00000
54 -5.9983 1.00000
55 -5.9926 1.00000
56 -5.9744 1.00000
57 -5.9674 1.00000
58 -5.9594 1.00000
59 -5.9557 1.00000
60 -5.9466 1.00000
61 -5.9417 1.00000
62 -5.9375 1.00000
63 -5.8743 1.00000
64 -5.8683 1.00000
65 -5.8527 1.00000
66 -5.8001 1.00000
67 -5.7840 1.00000
68 -5.7729 1.00000
69 -5.7142 1.00000
70 -5.6886 1.00000
71 -5.6508 1.00000
72 -5.6113 1.00000
73 -5.5999 1.00000
74 -5.5947 1.00000
75 -5.5770 1.00000
76 -5.5327 1.00000
77 -5.5278 1.00000
78 -5.4095 1.00000
79 -5.4023 1.00000
80 -5.2974 1.00000
81 -5.2884 1.00000
82 -5.2310 1.00000
83 -5.2267 1.00000
84 -5.1873 1.00000
85 -5.1686 1.00000
86 -5.1567 1.00000
87 -5.0809 1.00000
88 -5.0766 1.00000
89 -5.0569 1.00000
90 -5.0490 1.00000
91 -5.0211 1.00000
92 -5.0077 1.00000
93 -4.9961 1.00000
94 -4.9741 1.00000
95 -4.9453 1.00000
96 -4.8964 1.00000
97 -4.8848 1.00000
98 -4.8681 1.00000
99 -4.8261 1.00000
100 -4.8195 1.00000
101 -4.7866 1.00000
102 -4.7757 1.00000
103 -4.7570 1.00000
104 -4.7468 1.00000
105 -4.7421 1.00000
106 -4.7089 1.00000
107 -4.7022 1.00000
108 -4.6346 1.00000
109 -4.6258 1.00000
110 -4.5960 1.00000
111 -4.5848 1.00000
112 -4.5664 1.00000
113 -4.5589 1.00000
114 -4.5129 1.00000
115 -4.5100 1.00000
116 -4.4742 1.00000
117 -4.3754 1.00000
118 -4.3719 1.00000
119 -4.3586 1.00000
120 -4.3364 1.00000
121 -4.3265 1.00000
122 -4.2757 1.00000
123 -4.2627 1.00000
124 -4.1862 1.00000
125 -4.1800 1.00000
126 -4.1736 1.00000
127 -4.1614 1.00000
128 -4.1357 1.00000
129 -4.1291 1.00000
130 -4.0898 1.00000
131 -4.0778 1.00000
132 -4.0653 1.00000
133 -4.0602 1.00000
134 -4.0448 1.00000
135 -4.0306 1.00000
136 -3.9982 1.00000
137 -3.9902 1.00000
138 -3.9753 1.00000
139 -3.9636 1.00000
140 -3.9469 1.00000
141 -3.9369 1.00000
142 -3.9269 1.00000
143 -3.8945 1.00000
144 -3.8831 1.00000
145 -3.8574 1.00000
146 -3.7836 1.00000
147 -3.7732 1.00000
148 -3.7662 1.00000
149 -3.7606 1.00000
150 -3.7552 1.00000
151 -3.7437 1.00000
152 -3.7237 1.00000
153 -3.7029 1.00000
154 -3.6763 1.00000
155 -3.6660 1.00000
156 -3.6516 1.00000
157 -3.6330 1.00000
158 -3.6224 1.00000
159 -3.6040 1.00000
160 -3.5883 1.00000
161 -3.5590 1.00000
162 -3.5556 1.00000
163 -3.5508 1.00000
164 -3.5384 1.00000
165 -3.5337 1.00000
166 -3.5200 1.00000
167 -3.4958 1.00000
168 -3.4879 1.00000
169 -3.4861 1.00000
170 -3.4371 1.00000
171 -3.4310 1.00000
172 -3.4179 1.00000
173 -3.4102 1.00000
174 -3.3962 1.00000
175 -3.3836 1.00000
176 -3.3769 1.00000
177 -3.3740 1.00000
178 -3.3515 1.00000
179 -3.3495 1.00000
180 -3.3436 1.00000
181 -3.3261 1.00000
182 -3.2905 1.00000
183 -3.2732 1.00000
184 -3.2666 1.00000
185 -3.2450 1.00000
186 -3.2313 1.00000
187 -3.2292 1.00000
188 -3.2197 1.00000
189 -3.2151 1.00000
190 -3.1949 1.00000
191 -3.1897 1.00000
192 -3.1847 1.00000
193 -3.1785 1.00000
194 -3.1612 1.00000
195 -3.1585 1.00000
196 -3.1494 1.00000
197 -3.1276 1.00000
198 -3.1008 1.00000
199 -3.0842 1.00000
200 -3.0057 1.00000
201 -2.9867 1.00000
202 -2.9639 1.00000
203 -2.9091 1.00000
204 -2.9013 1.00000
205 -2.8948 1.00000
206 -2.8800 1.00000
207 -2.8682 1.00000
208 -2.8459 1.00000
209 -2.7857 1.00000
210 -2.7748 1.00000
211 -2.7647 1.00000
212 -2.7581 1.00000
213 -2.7503 1.00000
214 -2.6336 1.00000
215 -2.6191 1.00000
216 -2.6066 1.00000
217 -2.5967 1.00000
218 -2.5904 1.00000
219 -2.5695 1.00000
220 -2.5512 1.00000
221 -2.4555 1.00000
222 -2.4392 1.00000
223 -2.4354 1.00000
224 -2.4307 1.00000
225 -2.4237 1.00000
226 -2.4229 1.00000
227 -2.4137 1.00000
228 -2.4077 1.00000
229 -2.3950 1.00000
230 -2.3863 1.00000
231 -2.3799 1.00000
232 -2.3524 1.00000
233 -2.3383 1.00000
234 -2.3316 1.00000
235 -2.3153 1.00000
236 -2.3070 1.00000
237 -2.2372 1.00000
238 -2.2267 1.00000
239 -2.2106 1.00000
240 -2.2040 1.00000
241 -2.1948 1.00000
242 -2.1674 1.00000
243 -2.1556 1.00000
244 -2.1298 1.00000
245 -2.0773 1.00000
246 -2.0434 1.00000
247 -2.0183 1.00000
248 -1.9977 1.00000
249 -1.9839 1.00000
250 -1.9703 1.00000
251 -1.9548 1.00000
252 -1.9433 1.00000
253 -1.8677 1.00000
254 -1.8596 1.00000
255 -1.8383 1.00000
256 -1.8153 1.00000
257 -1.7659 1.00000
258 -1.7599 1.00000
259 -1.6806 1.00000
260 -1.6602 1.00000
261 -1.6568 1.00000
262 -1.6349 1.00000
263 -1.6302 1.00000
264 -1.6151 1.00000
265 -1.6150 1.00000
266 -1.5677 1.00000
267 -1.5585 1.00000
268 -1.4879 1.00000
269 -1.4743 1.00000
270 -1.4531 1.00000
271 -1.4470 1.00000
272 -1.4430 1.00000
273 -1.4254 1.00000
274 -1.4012 1.00000
275 -1.3917 1.00000
276 -1.3715 1.00000
277 -1.3668 1.00000
278 -1.3640 1.00000
279 -1.3571 1.00000
280 -1.3495 1.00000
281 -1.3282 1.00000
282 -1.3192 1.00000
283 -1.3102 1.00000
284 -1.2803 1.00000
285 -1.2640 1.00000
286 -1.2443 1.00000
287 -1.2326 1.00000
288 -1.2091 1.00000
289 -1.1999 1.00000
290 -1.1585 1.00000
291 -1.1535 1.00000
292 -1.1164 1.00000
293 -1.0980 1.00000
294 -1.0937 1.00000
295 -1.0905 1.00000
296 -1.0812 1.00000
297 -1.0539 1.00000
298 -0.9373 1.00000
299 -0.9295 1.00000
300 -0.8979 1.00000
301 -0.8854 1.00000
302 -0.8734 1.00000
303 -0.8658 1.00000
304 -0.8460 1.00000
305 -0.8216 1.00000
306 -0.8096 1.00000
307 -0.7663 1.00000
308 -0.7546 1.00000
309 -0.7374 1.00000
310 -0.7041 1.00000
311 -0.6926 1.00000
312 -0.6881 1.00000
313 -0.6812 1.00000
314 -0.6401 1.00000
315 -0.6282 1.00000
316 -0.6226 1.00000
317 -0.5854 1.00000
318 -0.5768 1.00000
319 -0.5660 1.00000
320 -0.5609 1.00000
321 -0.5125 1.00000
322 -0.5034 1.00000
323 -0.4755 1.00000
324 -0.4677 1.00000
325 -0.4537 1.00000
326 -0.4463 1.00000
327 -0.4434 1.00000
328 -0.4275 1.00002
329 -0.4234 1.00003
330 -0.3985 1.00044
331 -0.3908 1.00091
332 -0.3826 1.00188
333 -0.3790 1.00253
334 -0.3733 1.00396
335 -0.3610 1.00923
336 -0.3399 1.02612
337 -0.2756 0.70314
338 -0.2564 0.38612
339 -0.2513 0.30381
340 -0.2423 0.17779
341 -0.1987 -0.03484
342 -0.1934 -0.03189
343 -0.1849 -0.02461
344 -0.1820 -0.02191
345 -0.1750 -0.01582
346 -0.1692 -0.01156
347 -0.1470 -0.00244
348 -0.1426 -0.00170
349 -0.0202 -0.00000
350 0.0026 -0.00000
351 0.0154 -0.00000
352 0.0414 -0.00000
353 0.0443 -0.00000
354 0.0707 -0.00000
355 0.0807 -0.00000
356 0.0876 -0.00000
357 0.2813 -0.00000
358 0.3939 -0.00000
359 0.4160 -0.00000
360 0.4165 -0.00000
361 0.5200 -0.00000
362 0.5428 -0.00000
363 0.5970 -0.00000
364 0.6024 -0.00000
365 0.6632 -0.00000
366 1.2260 0.00000
367 1.3490 0.00000
368 1.3580 0.00000
369 1.4409 0.00000
370 1.5254 0.00000
371 1.6234 0.00000
372 1.6531 0.00000
373 1.7230 0.00000
374 1.7257 0.00000
375 1.8328 0.00000
376 1.8828 0.00000
377 2.0434 0.00000
378 2.0655 0.00000
379 2.2242 0.00000
380 2.2465 0.00000
381 2.6737 0.00000
382 2.6998 0.00000
383 2.7344 0.00000
384 2.7723 0.00000
385 2.9296 0.00000
386 3.0078 0.00000
387 3.2576 0.00000
388 3.2690 0.00000
389 3.2777 0.00000
390 3.3193 0.00000
391 3.5812 0.00000
392 3.7412 0.00000
393 3.7904 0.00000
394 3.9012 0.00000
395 3.9713 0.00000
396 4.0283 0.00000
397 4.0617 0.00000
398 4.0849 0.00000
399 4.2001 0.00000
400 4.2214 0.00000
401 4.7640 0.00000
402 4.9918 0.00000
403 5.0048 0.00000
404 5.0409 0.00000
405 5.1700 0.00000
406 5.2009 0.00000
407 5.3106 0.00000
408 5.3629 0.00000
409 5.3926 0.00000
410 5.4336 0.00000
411 5.4637 0.00000
412 5.5153 0.00000
413 5.6398 0.00000
414 5.7017 0.00000
415 5.7178 0.00000
416 5.8358 0.00000
417 5.8702 0.00000
418 5.8929 0.00000
419 5.9237 0.00000
420 5.9304 0.00000
421 5.9435 0.00000
422 5.9514 0.00000
423 5.9687 0.00000
424 6.0323 0.00000
425 6.0384 0.00000
426 6.0877 0.00000
427 6.2371 0.00000
428 6.2860 0.00000
429 6.4021 0.00000
430 6.4975 0.00000
431 6.5553 0.00000
432 6.5900 0.00000
433 6.6412 0.00000
434 6.6771 0.00000
435 6.6860 0.00000
436 6.7191 0.00000
437 6.7439 0.00000
438 6.7737 0.00000
439 6.8022 0.00000
440 6.8755 0.00000
441 6.8885 0.00000
442 6.9343 0.00000
443 6.9982 0.00000
444 7.0712 0.00000
445 7.0954 0.00000
446 7.1704 0.00000
447 7.2506 0.00000
448 7.4520 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5506 1.00000
2 -21.2739 1.00000
3 -21.0047 1.00000
4 -20.4450 1.00000
5 -12.8274 1.00000
6 -10.0778 1.00000
7 -9.6151 1.00000
8 -8.9360 1.00000
9 -8.8117 1.00000
10 -8.3278 1.00000
11 -8.3230 1.00000
12 -8.2620 1.00000
13 -7.6358 1.00000
14 -7.4637 1.00000
15 -7.4362 1.00000
16 -7.4298 1.00000
17 -7.3038 1.00000
18 -7.1498 1.00000
19 -7.1137 1.00000
20 -7.1038 1.00000
21 -7.0956 1.00000
22 -7.0795 1.00000
23 -6.9951 1.00000
24 -6.9203 1.00000
25 -6.9157 1.00000
26 -6.8633 1.00000
27 -6.7638 1.00000
28 -6.7596 1.00000
29 -6.7239 1.00000
30 -6.6957 1.00000
31 -6.6944 1.00000
32 -6.6056 1.00000
33 -6.5864 1.00000
34 -6.5622 1.00000
35 -6.4841 1.00000
36 -6.4796 1.00000
37 -6.4731 1.00000
38 -6.3742 1.00000
39 -6.3651 1.00000
40 -6.3597 1.00000
41 -6.3364 1.00000
42 -6.3297 1.00000
43 -6.2505 1.00000
44 -6.2189 1.00000
45 -6.2080 1.00000
46 -6.1929 1.00000
47 -6.1659 1.00000
48 -6.1181 1.00000
49 -6.0862 1.00000
50 -6.0502 1.00000
51 -6.0481 1.00000
52 -6.0225 1.00000
53 -6.0123 1.00000
54 -5.9964 1.00000
55 -5.9852 1.00000
56 -5.9757 1.00000
57 -5.9708 1.00000
58 -5.9610 1.00000
59 -5.9546 1.00000
60 -5.9494 1.00000
61 -5.9417 1.00000
62 -5.9378 1.00000
63 -5.8995 1.00000
64 -5.8664 1.00000
65 -5.8450 1.00000
66 -5.7975 1.00000
67 -5.7880 1.00000
68 -5.7602 1.00000
69 -5.7172 1.00000
70 -5.6879 1.00000
71 -5.6520 1.00000
72 -5.6109 1.00000
73 -5.6022 1.00000
74 -5.5974 1.00000
75 -5.5684 1.00000
76 -5.5301 1.00000
77 -5.5267 1.00000
78 -5.4110 1.00000
79 -5.4003 1.00000
80 -5.2935 1.00000
81 -5.2848 1.00000
82 -5.2274 1.00000
83 -5.2232 1.00000
84 -5.1860 1.00000
85 -5.1768 1.00000
86 -5.1528 1.00000
87 -5.0817 1.00000
88 -5.0782 1.00000
89 -5.0537 1.00000
90 -5.0481 1.00000
91 -5.0136 1.00000
92 -5.0084 1.00000
93 -4.9919 1.00000
94 -4.9804 1.00000
95 -4.9468 1.00000
96 -4.8983 1.00000
97 -4.8818 1.00000
98 -4.8670 1.00000
99 -4.8260 1.00000
100 -4.8106 1.00000
101 -4.7853 1.00000
102 -4.7795 1.00000
103 -4.7621 1.00000
104 -4.7473 1.00000
105 -4.7406 1.00000
106 -4.7077 1.00000
107 -4.7017 1.00000
108 -4.6365 1.00000
109 -4.6239 1.00000
110 -4.5952 1.00000
111 -4.5917 1.00000
112 -4.5631 1.00000
113 -4.5515 1.00000
114 -4.5129 1.00000
115 -4.5079 1.00000
116 -4.4751 1.00000
117 -4.3822 1.00000
118 -4.3718 1.00000
119 -4.3644 1.00000
120 -4.3367 1.00000
121 -4.3319 1.00000
122 -4.2738 1.00000
123 -4.2579 1.00000
124 -4.1878 1.00000
125 -4.1785 1.00000
126 -4.1739 1.00000
127 -4.1624 1.00000
128 -4.1510 1.00000
129 -4.1339 1.00000
130 -4.0947 1.00000
131 -4.0826 1.00000
132 -4.0612 1.00000
133 -4.0570 1.00000
134 -4.0466 1.00000
135 -4.0202 1.00000
136 -3.9998 1.00000
137 -3.9930 1.00000
138 -3.9794 1.00000
139 -3.9596 1.00000
140 -3.9469 1.00000
141 -3.9348 1.00000
142 -3.9179 1.00000
143 -3.8948 1.00000
144 -3.8875 1.00000
145 -3.8555 1.00000
146 -3.7876 1.00000
147 -3.7750 1.00000
148 -3.7630 1.00000
149 -3.7587 1.00000
150 -3.7528 1.00000
151 -3.7436 1.00000
152 -3.7236 1.00000
153 -3.7014 1.00000
154 -3.6760 1.00000
155 -3.6701 1.00000
156 -3.6417 1.00000
157 -3.6347 1.00000
158 -3.6209 1.00000
159 -3.6037 1.00000
160 -3.5899 1.00000
161 -3.5590 1.00000
162 -3.5515 1.00000
163 -3.5480 1.00000
164 -3.5372 1.00000
165 -3.5334 1.00000
166 -3.5179 1.00000
167 -3.4935 1.00000
168 -3.4859 1.00000
169 -3.4699 1.00000
170 -3.4420 1.00000
171 -3.4289 1.00000
172 -3.4226 1.00000
173 -3.4055 1.00000
174 -3.3905 1.00000
175 -3.3835 1.00000
176 -3.3753 1.00000
177 -3.3575 1.00000
178 -3.3516 1.00000
179 -3.3475 1.00000
180 -3.3425 1.00000
181 -3.3331 1.00000
182 -3.2971 1.00000
183 -3.2740 1.00000
184 -3.2606 1.00000
185 -3.2490 1.00000
186 -3.2403 1.00000
187 -3.2302 1.00000
188 -3.2203 1.00000
189 -3.2070 1.00000
190 -3.2023 1.00000
191 -3.1929 1.00000
192 -3.1908 1.00000
193 -3.1843 1.00000
194 -3.1669 1.00000
195 -3.1606 1.00000
196 -3.1494 1.00000
197 -3.1318 1.00000
198 -3.1056 1.00000
199 -3.0861 1.00000
200 -3.0095 1.00000
201 -2.9876 1.00000
202 -2.9597 1.00000
203 -2.9118 1.00000
204 -2.9009 1.00000
205 -2.8946 1.00000
206 -2.8754 1.00000
207 -2.8666 1.00000
208 -2.8401 1.00000
209 -2.7848 1.00000
210 -2.7740 1.00000
211 -2.7658 1.00000
212 -2.7554 1.00000
213 -2.7419 1.00000
214 -2.6410 1.00000
215 -2.6117 1.00000
216 -2.6048 1.00000
217 -2.5987 1.00000
218 -2.5893 1.00000
219 -2.5816 1.00000
220 -2.5527 1.00000
221 -2.4612 1.00000
222 -2.4430 1.00000
223 -2.4350 1.00000
224 -2.4296 1.00000
225 -2.4251 1.00000
226 -2.4201 1.00000
227 -2.4130 1.00000
228 -2.4104 1.00000
229 -2.4032 1.00000
230 -2.3848 1.00000
231 -2.3723 1.00000
232 -2.3506 1.00000
233 -2.3450 1.00000
234 -2.3290 1.00000
235 -2.3145 1.00000
236 -2.3055 1.00000
237 -2.2438 1.00000
238 -2.2271 1.00000
239 -2.2170 1.00000
240 -2.2082 1.00000
241 -2.1987 1.00000
242 -2.1657 1.00000
243 -2.1531 1.00000
244 -2.1292 1.00000
245 -2.0518 1.00000
246 -2.0426 1.00000
247 -2.0196 1.00000
248 -1.9982 1.00000
249 -1.9877 1.00000
250 -1.9762 1.00000
251 -1.9526 1.00000
252 -1.9433 1.00000
253 -1.8719 1.00000
254 -1.8562 1.00000
255 -1.8398 1.00000
256 -1.8282 1.00000
257 -1.7666 1.00000
258 -1.7592 1.00000
259 -1.6809 1.00000
260 -1.6584 1.00000
261 -1.6554 1.00000
262 -1.6355 1.00000
263 -1.6283 1.00000
264 -1.6182 1.00000
265 -1.6151 1.00000
266 -1.5667 1.00000
267 -1.5534 1.00000
268 -1.4918 1.00000
269 -1.4686 1.00000
270 -1.4523 1.00000
271 -1.4499 1.00000
272 -1.4359 1.00000
273 -1.4194 1.00000
274 -1.4038 1.00000
275 -1.3923 1.00000
276 -1.3748 1.00000
277 -1.3664 1.00000
278 -1.3629 1.00000
279 -1.3582 1.00000
280 -1.3475 1.00000
281 -1.3301 1.00000
282 -1.3198 1.00000
283 -1.3026 1.00000
284 -1.2857 1.00000
285 -1.2633 1.00000
286 -1.2455 1.00000
287 -1.2343 1.00000
288 -1.2133 1.00000
289 -1.2058 1.00000
290 -1.1604 1.00000
291 -1.1534 1.00000
292 -1.1189 1.00000
293 -1.1003 1.00000
294 -1.0942 1.00000
295 -1.0869 1.00000
296 -1.0807 1.00000
297 -1.0477 1.00000
298 -0.9374 1.00000
299 -0.9314 1.00000
300 -0.9014 1.00000
301 -0.8839 1.00000
302 -0.8746 1.00000
303 -0.8684 1.00000
304 -0.8236 1.00000
305 -0.8219 1.00000
306 -0.8123 1.00000
307 -0.7646 1.00000
308 -0.7541 1.00000
309 -0.7402 1.00000
310 -0.7110 1.00000
311 -0.6946 1.00000
312 -0.6901 1.00000
313 -0.6706 1.00000
314 -0.6394 1.00000
315 -0.6280 1.00000
316 -0.6232 1.00000
317 -0.5848 1.00000
318 -0.5753 1.00000
319 -0.5712 1.00000
320 -0.5529 1.00000
321 -0.5143 1.00000
322 -0.5063 1.00000
323 -0.4781 1.00000
324 -0.4667 1.00000
325 -0.4524 1.00000
326 -0.4460 1.00000
327 -0.4422 1.00000
328 -0.4288 1.00001
329 -0.4222 1.00003
330 -0.3995 1.00040
331 -0.3880 1.00118
332 -0.3856 1.00146
333 -0.3794 1.00246
334 -0.3760 1.00322
335 -0.3669 1.00624
336 -0.3396 1.02642
337 -0.2818 0.79177
338 -0.2594 0.43639
339 -0.2530 0.33129
340 -0.2421 0.17591
341 -0.1998 -0.03519
342 -0.1947 -0.03280
343 -0.1836 -0.02347
344 -0.1826 -0.02246
345 -0.1780 -0.01833
346 -0.1744 -0.01538
347 -0.1470 -0.00244
348 -0.1427 -0.00171
349 -0.0316 -0.00000
350 0.0141 -0.00000
351 0.0172 -0.00000
352 0.0431 -0.00000
353 0.0499 -0.00000
354 0.0768 -0.00000
355 0.0811 -0.00000
356 0.0889 -0.00000
357 0.2854 -0.00000
358 0.3951 -0.00000
359 0.4155 -0.00000
360 0.4172 -0.00000
361 0.5052 -0.00000
362 0.5512 -0.00000
363 0.5938 -0.00000
364 0.6094 -0.00000
365 0.6755 -0.00000
366 1.2276 0.00000
367 1.3493 0.00000
368 1.3576 0.00000
369 1.4461 0.00000
370 1.5152 0.00000
371 1.6125 0.00000
372 1.6696 0.00000
373 1.7235 0.00000
374 1.7249 0.00000
375 1.8166 0.00000
376 1.8973 0.00000
377 2.0480 0.00000
378 2.0587 0.00000
379 2.2253 0.00000
380 2.2430 0.00000
381 2.6717 0.00000
382 2.7008 0.00000
383 2.7379 0.00000
384 2.7564 0.00000
385 2.9500 0.00000
386 3.0099 0.00000
387 3.2389 0.00000
388 3.2686 0.00000
389 3.2723 0.00000
390 3.3340 0.00000
391 3.5898 0.00000
392 3.7012 0.00000
393 3.8226 0.00000
394 3.9079 0.00000
395 3.9557 0.00000
396 4.0220 0.00000
397 4.0676 0.00000
398 4.1007 0.00000
399 4.1908 0.00000
400 4.2259 0.00000
401 4.8057 0.00000
402 4.9796 0.00000
403 4.9971 0.00000
404 5.0079 0.00000
405 5.1612 0.00000
406 5.2119 0.00000
407 5.2975 0.00000
408 5.3725 0.00000
409 5.3898 0.00000
410 5.4116 0.00000
411 5.4576 0.00000
412 5.5220 0.00000
413 5.6607 0.00000
414 5.6926 0.00000
415 5.7508 0.00000
416 5.8368 0.00000
417 5.8703 0.00000
418 5.8901 0.00000
419 5.9151 0.00000
420 5.9364 0.00000
421 5.9402 0.00000
422 5.9541 0.00000
423 5.9830 0.00000
424 6.0254 0.00000
425 6.0540 0.00000
426 6.0823 0.00000
427 6.1965 0.00000
428 6.2849 0.00000
429 6.4473 0.00000
430 6.4730 0.00000
431 6.5167 0.00000
432 6.5640 0.00000
433 6.6394 0.00000
434 6.6799 0.00000
435 6.7121 0.00000
436 6.7260 0.00000
437 6.7536 0.00000
438 6.7825 0.00000
439 6.8231 0.00000
440 6.8765 0.00000
441 6.9012 0.00000
442 7.0214 0.00000
443 7.0509 0.00000
444 7.0889 0.00000
445 7.1454 0.00000
446 7.2011 0.00000
447 7.2881 0.00000
448 7.4939 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.5506 1.00000
2 -21.2739 1.00000
3 -21.0046 1.00000
4 -20.4449 1.00000
5 -12.8274 1.00000
6 -10.0780 1.00000
7 -9.6153 1.00000
8 -8.9385 1.00000
9 -8.8098 1.00000
10 -8.3254 1.00000
11 -8.3237 1.00000
12 -8.2622 1.00000
13 -7.6385 1.00000
14 -7.4605 1.00000
15 -7.4333 1.00000
16 -7.4266 1.00000
17 -7.3097 1.00000
18 -7.1499 1.00000
19 -7.1118 1.00000
20 -7.1047 1.00000
21 -7.1017 1.00000
22 -7.0817 1.00000
23 -7.0000 1.00000
24 -6.9182 1.00000
25 -6.9143 1.00000
26 -6.8628 1.00000
27 -6.7634 1.00000
28 -6.7608 1.00000
29 -6.7214 1.00000
30 -6.6936 1.00000
31 -6.6924 1.00000
32 -6.6032 1.00000
33 -6.5905 1.00000
34 -6.5638 1.00000
35 -6.4886 1.00000
36 -6.4778 1.00000
37 -6.4739 1.00000
38 -6.3759 1.00000
39 -6.3625 1.00000
40 -6.3606 1.00000
41 -6.3374 1.00000
42 -6.3326 1.00000
43 -6.2525 1.00000
44 -6.2235 1.00000
45 -6.2121 1.00000
46 -6.1937 1.00000
47 -6.1602 1.00000
48 -6.1151 1.00000
49 -6.0845 1.00000
50 -6.0443 1.00000
51 -6.0393 1.00000
52 -6.0184 1.00000
53 -6.0111 1.00000
54 -5.9966 1.00000
55 -5.9834 1.00000
56 -5.9757 1.00000
57 -5.9668 1.00000
58 -5.9584 1.00000
59 -5.9572 1.00000
60 -5.9476 1.00000
61 -5.9405 1.00000
62 -5.9372 1.00000
63 -5.8989 1.00000
64 -5.8673 1.00000
65 -5.8441 1.00000
66 -5.7949 1.00000
67 -5.7866 1.00000
68 -5.7542 1.00000
69 -5.7242 1.00000
70 -5.6906 1.00000
71 -5.6512 1.00000
72 -5.6101 1.00000
73 -5.5989 1.00000
74 -5.5953 1.00000
75 -5.5684 1.00000
76 -5.5366 1.00000
77 -5.5285 1.00000
78 -5.4068 1.00000
79 -5.3968 1.00000
80 -5.2954 1.00000
81 -5.2841 1.00000
82 -5.2325 1.00000
83 -5.2277 1.00000
84 -5.1815 1.00000
85 -5.1763 1.00000
86 -5.1578 1.00000
87 -5.0818 1.00000
88 -5.0712 1.00000
89 -5.0588 1.00000
90 -5.0524 1.00000
91 -5.0191 1.00000
92 -5.0124 1.00000
93 -4.9838 1.00000
94 -4.9794 1.00000
95 -4.9573 1.00000
96 -4.8960 1.00000
97 -4.8844 1.00000
98 -4.8627 1.00000
99 -4.8250 1.00000
100 -4.8215 1.00000
101 -4.7814 1.00000
102 -4.7719 1.00000
103 -4.7528 1.00000
104 -4.7471 1.00000
105 -4.7444 1.00000
106 -4.7112 1.00000
107 -4.7074 1.00000
108 -4.6326 1.00000
109 -4.6259 1.00000
110 -4.6042 1.00000
111 -4.5953 1.00000
112 -4.5620 1.00000
113 -4.5505 1.00000
114 -4.5134 1.00000
115 -4.5116 1.00000
116 -4.4721 1.00000
117 -4.3888 1.00000
118 -4.3752 1.00000
119 -4.3729 1.00000
120 -4.3312 1.00000
121 -4.3238 1.00000
122 -4.2622 1.00000
123 -4.2447 1.00000
124 -4.1884 1.00000
125 -4.1749 1.00000
126 -4.1710 1.00000
127 -4.1555 1.00000
128 -4.1351 1.00000
129 -4.1308 1.00000
130 -4.0950 1.00000
131 -4.0646 1.00000
132 -4.0606 1.00000
133 -4.0546 1.00000
134 -4.0427 1.00000
135 -4.0126 1.00000
136 -4.0039 1.00000
137 -3.9902 1.00000
138 -3.9828 1.00000
139 -3.9724 1.00000
140 -3.9582 1.00000
141 -3.9468 1.00000
142 -3.9250 1.00000
143 -3.8970 1.00000
144 -3.8772 1.00000
145 -3.8525 1.00000
146 -3.7772 1.00000
147 -3.7751 1.00000
148 -3.7690 1.00000
149 -3.7551 1.00000
150 -3.7518 1.00000
151 -3.7427 1.00000
152 -3.7212 1.00000
153 -3.6937 1.00000
154 -3.6743 1.00000
155 -3.6703 1.00000
156 -3.6550 1.00000
157 -3.6431 1.00000
158 -3.6237 1.00000
159 -3.6037 1.00000
160 -3.5920 1.00000
161 -3.5708 1.00000
162 -3.5689 1.00000
163 -3.5529 1.00000
164 -3.5470 1.00000
165 -3.5374 1.00000
166 -3.5267 1.00000
167 -3.5204 1.00000
168 -3.4943 1.00000
169 -3.4883 1.00000
170 -3.4501 1.00000
171 -3.4315 1.00000
172 -3.4228 1.00000
173 -3.4137 1.00000
174 -3.4065 1.00000
175 -3.3968 1.00000
176 -3.3843 1.00000
177 -3.3795 1.00000
178 -3.3564 1.00000
179 -3.3512 1.00000
180 -3.3397 1.00000
181 -3.3236 1.00000
182 -3.2864 1.00000
183 -3.2797 1.00000
184 -3.2673 1.00000
185 -3.2433 1.00000
186 -3.2296 1.00000
187 -3.2273 1.00000
188 -3.2164 1.00000
189 -3.1934 1.00000
190 -3.1900 1.00000
191 -3.1819 1.00000
192 -3.1718 1.00000
193 -3.1639 1.00000
194 -3.1571 1.00000
195 -3.1553 1.00000
196 -3.1499 1.00000
197 -3.1167 1.00000
198 -3.0952 1.00000
199 -3.0827 1.00000
200 -2.9949 1.00000
201 -2.9887 1.00000
202 -2.9764 1.00000
203 -2.9073 1.00000
204 -2.9003 1.00000
205 -2.8927 1.00000
206 -2.8752 1.00000
207 -2.8704 1.00000
208 -2.8431 1.00000
209 -2.7847 1.00000
210 -2.7750 1.00000
211 -2.7683 1.00000
212 -2.7601 1.00000
213 -2.7422 1.00000
214 -2.6527 1.00000
215 -2.6186 1.00000
216 -2.6032 1.00000
217 -2.5957 1.00000
218 -2.5948 1.00000
219 -2.5701 1.00000
220 -2.5490 1.00000
221 -2.4557 1.00000
222 -2.4421 1.00000
223 -2.4379 1.00000
224 -2.4309 1.00000
225 -2.4246 1.00000
226 -2.4209 1.00000
227 -2.4172 1.00000
228 -2.4030 1.00000
229 -2.3999 1.00000
230 -2.3909 1.00000
231 -2.3758 1.00000
232 -2.3549 1.00000
233 -2.3362 1.00000
234 -2.3149 1.00000
235 -2.3099 1.00000
236 -2.3017 1.00000
237 -2.2521 1.00000
238 -2.2272 1.00000
239 -2.2209 1.00000
240 -2.2091 1.00000
241 -2.1872 1.00000
242 -2.1670 1.00000
243 -2.1493 1.00000
244 -2.1264 1.00000
245 -2.0595 1.00000
246 -2.0446 1.00000
247 -2.0167 1.00000
248 -2.0077 1.00000
249 -1.9712 1.00000
250 -1.9677 1.00000
251 -1.9606 1.00000
252 -1.9407 1.00000
253 -1.8647 1.00000
254 -1.8624 1.00000
255 -1.8406 1.00000
256 -1.8252 1.00000
257 -1.7612 1.00000
258 -1.7588 1.00000
259 -1.6748 1.00000
260 -1.6694 1.00000
261 -1.6641 1.00000
262 -1.6369 1.00000
263 -1.6294 1.00000
264 -1.6150 1.00000
265 -1.6103 1.00000
266 -1.5668 1.00000
267 -1.5557 1.00000
268 -1.4859 1.00000
269 -1.4701 1.00000
270 -1.4569 1.00000
271 -1.4479 1.00000
272 -1.4459 1.00000
273 -1.4349 1.00000
274 -1.3991 1.00000
275 -1.3923 1.00000
276 -1.3766 1.00000
277 -1.3686 1.00000
278 -1.3622 1.00000
279 -1.3581 1.00000
280 -1.3484 1.00000
281 -1.3281 1.00000
282 -1.3146 1.00000
283 -1.3076 1.00000
284 -1.2835 1.00000
285 -1.2622 1.00000
286 -1.2478 1.00000
287 -1.2337 1.00000
288 -1.2128 1.00000
289 -1.1865 1.00000
290 -1.1573 1.00000
291 -1.1516 1.00000
292 -1.1143 1.00000
293 -1.1008 1.00000
294 -1.0923 1.00000
295 -1.0882 1.00000
296 -1.0806 1.00000
297 -1.0623 1.00000
298 -0.9362 1.00000
299 -0.9304 1.00000
300 -0.9041 1.00000
301 -0.8862 1.00000
302 -0.8750 1.00000
303 -0.8714 1.00000
304 -0.8371 1.00000
305 -0.8252 1.00000
306 -0.8079 1.00000
307 -0.7688 1.00000
308 -0.7555 1.00000
309 -0.7356 1.00000
310 -0.7124 1.00000
311 -0.6920 1.00000
312 -0.6894 1.00000
313 -0.6708 1.00000
314 -0.6406 1.00000
315 -0.6272 1.00000
316 -0.6217 1.00000
317 -0.5819 1.00000
318 -0.5753 1.00000
319 -0.5680 1.00000
320 -0.5600 1.00000
321 -0.5146 1.00000
322 -0.5078 1.00000
323 -0.4752 1.00000
324 -0.4728 1.00000
325 -0.4545 1.00000
326 -0.4510 1.00000
327 -0.4447 1.00000
328 -0.4320 1.00001
329 -0.4229 1.00003
330 -0.3943 1.00066
331 -0.3907 1.00093
332 -0.3812 1.00213
333 -0.3781 1.00273
334 -0.3642 1.00748
335 -0.3593 1.01022
336 -0.3299 1.03391
337 -0.2643 0.51807
338 -0.2510 0.29996
339 -0.2406 0.15761
340 -0.2384 0.13232
341 -0.1968 -0.03403
342 -0.1879 -0.02738
343 -0.1805 -0.02055
344 -0.1780 -0.01840
345 -0.1731 -0.01435
346 -0.1665 -0.00984
347 -0.1460 -0.00225
348 -0.1429 -0.00174
349 -0.0172 -0.00000
350 0.0051 -0.00000
351 0.0158 -0.00000
352 0.0339 -0.00000
353 0.0392 -0.00000
354 0.0665 -0.00000
355 0.0737 -0.00000
356 0.0867 -0.00000
357 0.2811 -0.00000
358 0.3993 -0.00000
359 0.4148 -0.00000
360 0.4164 -0.00000
361 0.5025 -0.00000
362 0.5449 -0.00000
363 0.5951 -0.00000
364 0.6055 -0.00000
365 0.6703 -0.00000
366 1.2212 0.00000
367 1.3526 0.00000
368 1.3622 0.00000
369 1.4357 0.00000
370 1.5077 0.00000
371 1.6147 0.00000
372 1.6670 0.00000
373 1.7217 0.00000
374 1.7259 0.00000
375 1.8260 0.00000
376 1.9078 0.00000
377 2.0450 0.00000
378 2.0519 0.00000
379 2.2276 0.00000
380 2.2366 0.00000
381 2.6651 0.00000
382 2.7134 0.00000
383 2.7335 0.00000
384 2.7595 0.00000
385 2.9197 0.00000
386 2.9985 0.00000
387 3.2650 0.00000
388 3.2721 0.00000
389 3.2974 0.00000
390 3.3110 0.00000
391 3.5432 0.00000
392 3.7523 0.00000
393 3.8243 0.00000
394 3.9117 0.00000
395 3.9454 0.00000
396 4.0044 0.00000
397 4.0442 0.00000
398 4.0574 0.00000
399 4.2076 0.00000
400 4.2299 0.00000
401 4.8339 0.00000
402 4.9822 0.00000
403 5.0042 0.00000
404 5.0130 0.00000
405 5.1777 0.00000
406 5.2036 0.00000
407 5.3342 0.00000
408 5.3676 0.00000
409 5.3918 0.00000
410 5.4069 0.00000
411 5.4620 0.00000
412 5.5529 0.00000
413 5.6620 0.00000
414 5.6964 0.00000
415 5.7322 0.00000
416 5.7849 0.00000
417 5.8680 0.00000
418 5.8966 0.00000
419 5.9276 0.00000
420 5.9348 0.00000
421 5.9417 0.00000
422 5.9549 0.00000
423 5.9875 0.00000
424 6.0084 0.00000
425 6.0564 0.00000
426 6.0746 0.00000
427 6.1505 0.00000
428 6.2788 0.00000
429 6.4440 0.00000
430 6.4973 0.00000
431 6.5394 0.00000
432 6.5612 0.00000
433 6.6438 0.00000
434 6.6876 0.00000
435 6.7123 0.00000
436 6.7279 0.00000
437 6.7550 0.00000
438 6.7853 0.00000
439 6.8184 0.00000
440 6.8755 0.00000
441 6.8935 0.00000
442 6.9085 0.00000
443 6.9996 0.00000
444 7.0598 0.00000
445 7.0843 0.00000
446 7.2056 0.00000
447 7.2836 0.00000
448 7.2936 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5506 1.00000
2 -21.2740 1.00000
3 -21.0047 1.00000
4 -20.4450 1.00000
5 -12.8274 1.00000
6 -10.0778 1.00000
7 -9.1578 1.00000
8 -9.1491 1.00000
9 -9.1463 1.00000
10 -8.8109 1.00000
11 -7.8445 1.00000
12 -7.8115 1.00000
13 -7.8055 1.00000
14 -7.4635 1.00000
15 -7.4533 1.00000
16 -7.4502 1.00000
17 -7.4259 1.00000
18 -7.0379 1.00000
19 -6.9877 1.00000
20 -6.9810 1.00000
21 -6.9778 1.00000
22 -6.9729 1.00000
23 -6.9695 1.00000
24 -6.9672 1.00000
25 -6.7305 1.00000
26 -6.6968 1.00000
27 -6.6904 1.00000
28 -6.6833 1.00000
29 -6.6806 1.00000
30 -6.6770 1.00000
31 -6.6239 1.00000
32 -6.6186 1.00000
33 -6.6137 1.00000
34 -6.6129 1.00000
35 -6.6079 1.00000
36 -6.6052 1.00000
37 -6.4983 1.00000
38 -6.4755 1.00000
39 -6.4682 1.00000
40 -6.4648 1.00000
41 -6.4595 1.00000
42 -6.4565 1.00000
43 -6.4174 1.00000
44 -6.4156 1.00000
45 -6.4074 1.00000
46 -6.1956 1.00000
47 -6.1730 1.00000
48 -6.1703 1.00000
49 -6.1675 1.00000
50 -6.1641 1.00000
51 -6.1623 1.00000
52 -6.1103 1.00000
53 -6.0501 1.00000
54 -6.0412 1.00000
55 -6.0378 1.00000
56 -5.9772 1.00000
57 -5.9748 1.00000
58 -5.9696 1.00000
59 -5.9664 1.00000
60 -5.9656 1.00000
61 -5.9047 1.00000
62 -5.8007 1.00000
63 -5.6913 1.00000
64 -5.6867 1.00000
65 -5.6728 1.00000
66 -5.6715 1.00000
67 -5.6687 1.00000
68 -5.6658 1.00000
69 -5.6600 1.00000
70 -5.6560 1.00000
71 -5.6474 1.00000
72 -5.6270 1.00000
73 -5.6237 1.00000
74 -5.5825 1.00000
75 -5.5342 1.00000
76 -5.5273 1.00000
77 -5.5247 1.00000
78 -5.5207 1.00000
79 -5.5177 1.00000
80 -5.5013 1.00000
81 -5.4022 1.00000
82 -5.3978 1.00000
83 -5.3815 1.00000
84 -5.1871 1.00000
85 -5.1797 1.00000
86 -5.1745 1.00000
87 -5.0764 1.00000
88 -5.0548 1.00000
89 -5.0496 1.00000
90 -5.0470 1.00000
91 -5.0446 1.00000
92 -5.0393 1.00000
93 -5.0257 1.00000
94 -5.0227 1.00000
95 -5.0165 1.00000
96 -5.0126 1.00000
97 -4.9984 1.00000
98 -4.9064 1.00000
99 -4.9031 1.00000
100 -4.9002 1.00000
101 -4.8610 1.00000
102 -4.7945 1.00000
103 -4.7171 1.00000
104 -4.7134 1.00000
105 -4.7069 1.00000
106 -4.6988 1.00000
107 -4.6981 1.00000
108 -4.6880 1.00000
109 -4.6751 1.00000
110 -4.5656 1.00000
111 -4.5568 1.00000
112 -4.5553 1.00000
113 -4.4441 1.00000
114 -4.4369 1.00000
115 -4.4186 1.00000
116 -4.3475 1.00000
117 -4.3386 1.00000
118 -4.3346 1.00000
119 -4.3305 1.00000
120 -4.3216 1.00000
121 -4.3198 1.00000
122 -4.3131 1.00000
123 -4.3115 1.00000
124 -4.3063 1.00000
125 -4.3024 1.00000
126 -4.3007 1.00000
127 -4.2836 1.00000
128 -4.0810 1.00000
129 -4.0489 1.00000
130 -4.0335 1.00000
131 -4.0314 1.00000
132 -4.0086 1.00000
133 -3.9995 1.00000
134 -3.9959 1.00000
135 -3.9922 1.00000
136 -3.9725 1.00000
137 -3.9521 1.00000
138 -3.9426 1.00000
139 -3.9267 1.00000
140 -3.8775 1.00000
141 -3.8710 1.00000
142 -3.8521 1.00000
143 -3.8480 1.00000
144 -3.8397 1.00000
145 -3.8353 1.00000
146 -3.7805 1.00000
147 -3.7668 1.00000
148 -3.7580 1.00000
149 -3.7495 1.00000
150 -3.7481 1.00000
151 -3.7404 1.00000
152 -3.7383 1.00000
153 -3.7268 1.00000
154 -3.7138 1.00000
155 -3.6984 1.00000
156 -3.6890 1.00000
157 -3.6797 1.00000
158 -3.6741 1.00000
159 -3.6588 1.00000
160 -3.6478 1.00000
161 -3.6304 1.00000
162 -3.6033 1.00000
163 -3.6002 1.00000
164 -3.5747 1.00000
165 -3.5495 1.00000
166 -3.5405 1.00000
167 -3.5074 1.00000
168 -3.4736 1.00000
169 -3.4689 1.00000
170 -3.4642 1.00000
171 -3.4571 1.00000
172 -3.4526 1.00000
173 -3.4482 1.00000
174 -3.4424 1.00000
175 -3.4398 1.00000
176 -3.4269 1.00000
177 -3.4113 1.00000
178 -3.4031 1.00000
179 -3.3799 1.00000
180 -3.3724 1.00000
181 -3.3707 1.00000
182 -3.3608 1.00000
183 -3.3397 1.00000
184 -3.3256 1.00000
185 -3.3128 1.00000
186 -3.3036 1.00000
187 -3.2867 1.00000
188 -3.2752 1.00000
189 -3.2602 1.00000
190 -3.2165 1.00000
191 -3.2085 1.00000
192 -3.1561 1.00000
193 -3.1429 1.00000
194 -3.1370 1.00000
195 -3.1318 1.00000
196 -3.1124 1.00000
197 -3.0375 1.00000
198 -3.0323 1.00000
199 -3.0156 1.00000
200 -3.0085 1.00000
201 -3.0000 1.00000
202 -2.9737 1.00000
203 -2.9503 1.00000
204 -2.9411 1.00000
205 -2.9117 1.00000
206 -2.8690 1.00000
207 -2.8366 1.00000
208 -2.8335 1.00000
209 -2.7479 1.00000
210 -2.7245 1.00000
211 -2.7134 1.00000
212 -2.6371 1.00000
213 -2.4842 1.00000
214 -2.4724 1.00000
215 -2.4543 1.00000
216 -2.4027 1.00000
217 -2.3892 1.00000
218 -2.3809 1.00000
219 -2.3776 1.00000
220 -2.3713 1.00000
221 -2.3694 1.00000
222 -2.3479 1.00000
223 -2.3421 1.00000
224 -2.3356 1.00000
225 -2.3278 1.00000
226 -2.2926 1.00000
227 -2.2854 1.00000
228 -2.2696 1.00000
229 -2.2604 1.00000
230 -2.2409 1.00000
231 -2.2306 1.00000
232 -2.2236 1.00000
233 -2.2212 1.00000
234 -2.2178 1.00000
235 -2.2086 1.00000
236 -2.1962 1.00000
237 -2.1906 1.00000
238 -2.1796 1.00000
239 -2.1118 1.00000
240 -2.1070 1.00000
241 -2.0984 1.00000
242 -2.0947 1.00000
243 -2.0864 1.00000
244 -2.0829 1.00000
245 -2.0706 1.00000
246 -2.0469 1.00000
247 -1.9828 1.00000
248 -1.9673 1.00000
249 -1.9609 1.00000
250 -1.9545 1.00000
251 -1.9493 1.00000
252 -1.9424 1.00000
253 -1.9362 1.00000
254 -1.9274 1.00000
255 -1.9174 1.00000
256 -1.9076 1.00000
257 -1.8959 1.00000
258 -1.8661 1.00000
259 -1.8606 1.00000
260 -1.8542 1.00000
261 -1.8299 1.00000
262 -1.6350 1.00000
263 -1.6262 1.00000
264 -1.5663 1.00000
265 -1.5263 1.00000
266 -1.5117 1.00000
267 -1.5041 1.00000
268 -1.4633 1.00000
269 -1.4585 1.00000
270 -1.4526 1.00000
271 -1.4497 1.00000
272 -1.4477 1.00000
273 -1.4245 1.00000
274 -1.3537 1.00000
275 -1.3514 1.00000
276 -1.3332 1.00000
277 -1.2528 1.00000
278 -1.2474 1.00000
279 -1.2441 1.00000
280 -1.2387 1.00000
281 -1.2361 1.00000
282 -1.2318 1.00000
283 -1.2209 1.00000
284 -1.2107 1.00000
285 -1.1824 1.00000
286 -1.1205 1.00000
287 -1.1055 1.00000
288 -1.0933 1.00000
289 -1.0873 1.00000
290 -1.0826 1.00000
291 -1.0797 1.00000
292 -1.0755 1.00000
293 -1.0731 1.00000
294 -1.0676 1.00000
295 -1.0651 1.00000
296 -1.0590 1.00000
297 -1.0426 1.00000
298 -1.0400 1.00000
299 -1.0347 1.00000
300 -1.0236 1.00000
301 -0.9782 1.00000
302 -0.9693 1.00000
303 -0.9337 1.00000
304 -0.8719 1.00000
305 -0.7933 1.00000
306 -0.7855 1.00000
307 -0.7815 1.00000
308 -0.7738 1.00000
309 -0.7696 1.00000
310 -0.7491 1.00000
311 -0.6726 1.00000
312 -0.6707 1.00000
313 -0.6640 1.00000
314 -0.6039 1.00000
315 -0.5977 1.00000
316 -0.5933 1.00000
317 -0.5923 1.00000
318 -0.5851 1.00000
319 -0.5742 1.00000
320 -0.5613 1.00000
321 -0.5515 1.00000
322 -0.5477 1.00000
323 -0.5045 1.00000
324 -0.4947 1.00000
325 -0.4924 1.00000
326 -0.4904 1.00000
327 -0.4810 1.00000
328 -0.4780 1.00000
329 -0.4486 1.00000
330 -0.4434 1.00000
331 -0.4396 1.00000
332 -0.4344 1.00001
333 -0.4304 1.00001
334 -0.4281 1.00002
335 -0.4252 1.00002
336 -0.4221 1.00003
337 -0.4173 1.00006
338 -0.4112 1.00012
339 -0.4060 1.00020
340 -0.4019 1.00031
341 -0.3860 1.00141
342 -0.3698 1.00512
343 -0.3004 0.97394
344 -0.1547 -0.00443
345 -0.1513 -0.00344
346 -0.1465 -0.00235
347 -0.1402 -0.00138
348 -0.1329 -0.00071
349 -0.1226 -0.00026
350 -0.0966 -0.00001
351 -0.0924 -0.00001
352 -0.0832 -0.00000
353 0.1872 -0.00000
354 0.1924 -0.00000
355 0.2013 -0.00000
356 0.2040 -0.00000
357 0.2066 -0.00000
358 0.2100 -0.00000
359 0.4148 -0.00000
360 0.4220 -0.00000
361 0.4289 -0.00000
362 0.4322 -0.00000
363 0.4372 -0.00000
364 0.4398 -0.00000
365 0.5332 -0.00000
366 0.5522 -0.00000
367 0.5922 -0.00000
368 0.9538 -0.00000
369 0.9784 -0.00000
370 1.0585 -0.00000
371 1.4379 0.00000
372 1.4471 0.00000
373 1.4705 0.00000
374 1.4796 0.00000
375 1.4966 0.00000
376 1.5859 0.00000
377 2.4793 0.00000
378 2.5243 0.00000
379 2.5736 0.00000
380 2.6230 0.00000
381 2.6467 0.00000
382 2.7383 0.00000
383 3.0360 0.00000
384 3.0437 0.00000
385 3.0505 0.00000
386 3.4409 0.00000
387 3.5136 0.00000
388 3.5231 0.00000
389 3.5548 0.00000
390 3.7065 0.00000
391 3.7482 0.00000
392 3.7633 0.00000
393 3.7802 0.00000
394 3.8210 0.00000
395 3.9245 0.00000
396 3.9774 0.00000
397 4.0041 0.00000
398 4.0256 0.00000
399 4.3810 0.00000
400 4.3887 0.00000
401 4.4203 0.00000
402 4.6470 0.00000
403 4.6870 0.00000
404 4.6944 0.00000
405 4.7898 0.00000
406 5.0543 0.00000
407 5.2201 0.00000
408 5.3050 0.00000
409 5.3544 0.00000
410 5.4228 0.00000
411 5.4880 0.00000
412 5.5345 0.00000
413 5.7075 0.00000
414 5.7197 0.00000
415 5.7476 0.00000
416 5.7959 0.00000
417 5.8259 0.00000
418 5.8457 0.00000
419 5.9505 0.00000
420 5.9785 0.00000
421 5.9953 0.00000
422 6.0300 0.00000
423 6.1775 0.00000
424 6.2565 0.00000
425 6.3331 0.00000
426 6.3580 0.00000
427 6.3865 0.00000
428 6.3974 0.00000
429 6.4218 0.00000
430 6.4402 0.00000
431 6.4624 0.00000
432 6.5074 0.00000
433 6.5873 0.00000
434 6.5937 0.00000
435 6.6298 0.00000
436 6.6874 0.00000
437 6.7081 0.00000
438 6.8265 0.00000
439 6.8788 0.00000
440 6.9436 0.00000
441 6.9589 0.00000
442 6.9843 0.00000
443 7.2656 0.00000
444 7.3620 0.00000
445 7.4728 0.00000
446 7.5087 0.00000
447 7.6238 0.00000
448 7.7019 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
-6.709 0.000 0.001 -0.012 0.000 -6.805 0.000 0.001
0.000 -6.590 -0.001 -0.001 -0.010 0.000 -6.689 -0.001
0.001 -0.001 -6.583 0.000 0.000 0.001 -0.001 -6.683
-0.012 -0.001 0.000 -6.592 0.000 -0.012 -0.001 0.000
0.000 -0.010 0.000 0.000 -6.709 0.000 -0.010 0.000
-6.805 0.000 0.001 -0.012 0.000 -6.886 0.000 0.001
0.000 -6.689 -0.001 -0.001 -0.010 0.000 -6.773 -0.001
0.001 -0.001 -6.683 0.000 0.000 0.001 -0.001 -6.767
-0.012 -0.001 0.000 -6.692 0.000 -0.012 -0.001 0.000
0.000 -0.010 0.000 0.000 -6.805 0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036
0.000 0.001 -0.054 -0.000 0.001 0.000 0.001 -0.053
0.000 -0.002 0.000 0.000 0.001 0.000 -0.002 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
-6.709 0.000 0.001 -0.012 0.000 -6.805 0.000 0.001
0.000 -6.590 -0.001 -0.001 -0.010 0.000 -6.689 -0.001
0.001 -0.001 -6.583 0.000 0.000 0.001 -0.001 -6.683
-0.012 -0.001 0.000 -6.592 0.000 -0.012 -0.001 0.000
0.000 -0.010 0.000 0.000 -6.709 0.000 -0.010 0.000
-6.805 0.000 0.001 -0.012 0.000 -6.886 0.000 0.001
0.000 -6.689 -0.001 -0.001 -0.010 0.000 -6.773 -0.001
0.001 -0.001 -6.683 0.000 0.000 0.001 -0.001 -6.767
-0.012 -0.001 0.000 -6.692 0.000 -0.012 -0.001 0.000
0.000 -0.010 0.000 0.000 -6.805 0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036
0.000 0.001 -0.054 -0.000 0.001 0.000 0.001 -0.053
0.000 -0.002 0.000 0.000 0.001 0.000 -0.002 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
3.142 -0.003 0.003 -0.227 0.000 -2.110 0.002 -0.002 0.048 -0.000 -0.003 0.001 0.000 -0.001 -0.050 0.000
-0.003 4.057 -0.024 -0.006 -0.221 0.002 -2.234 0.012 0.003 0.054 -0.012 0.003 -0.262 -0.001 -0.002 0.015
0.003 -0.024 4.315 0.005 -0.011 -0.002 0.012 -2.740 -0.005 0.008 0.860 -0.142 -0.001 -0.322 -0.001 0.000
-0.227 -0.006 0.005 4.011 0.003 0.056 0.003 -0.005 -2.210 -0.001 0.001 -0.000 -0.001 0.000 -0.264 0.000
0.000 -0.221 -0.011 0.003 3.145 -0.000 0.045 0.007 -0.001 -2.114 -0.006 0.001 -0.051 0.000 0.001 0.003
-2.110 0.002 -0.002 0.056 -0.000 2.709 -0.001 0.001 0.073 -0.000 0.002 -0.000 -0.001 0.001 0.050 0.000
0.002 -2.234 0.012 0.003 0.045 -0.001 2.247 -0.003 -0.001 0.073 0.009 -0.001 0.248 0.002 0.001 -0.017
-0.002 0.012 -2.740 -0.005 0.007 0.001 -0.003 2.938 0.004 -0.005 -0.749 0.099 0.002 0.376 0.001 -0.000
0.048 0.003 -0.005 -2.210 -0.001 0.073 -0.001 0.004 2.237 0.000 -0.000 0.000 0.001 0.000 0.251 -0.000
-0.000 0.054 0.008 -0.001 -2.114 -0.000 0.073 -0.005 0.000 2.715 0.005 0.000 0.050 0.000 -0.001 -0.003
-0.003 -0.012 0.860 0.001 -0.006 0.002 0.009 -0.749 -0.000 0.005 2.315 -0.469 0.001 0.188 -0.001 -0.000
0.001 0.003 -0.142 -0.000 0.001 -0.000 -0.001 0.099 0.000 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.262 -0.001 -0.001 -0.051 -0.001 0.248 0.002 0.001 0.050 0.001 -0.000 0.279 0.000 0.000 -0.014
-0.001 -0.001 -0.322 0.000 0.000 0.001 0.002 0.376 0.000 0.000 0.188 -0.068 0.000 0.153 0.000 -0.000
-0.050 -0.002 -0.001 -0.264 0.001 0.050 0.001 0.001 0.251 -0.001 -0.001 0.000 0.000 0.000 0.280 -0.000
0.000 0.015 0.000 0.000 0.003 0.000 -0.017 -0.000 -0.000 -0.003 -0.000 0.000 -0.014 -0.000 -0.000 0.001
0.000 -0.000 0.007 0.000 0.000 -0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 -0.000 -0.009 -0.000 0.000
0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 -0.000 0.000 -0.014 0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.74538
E6 (eV) : -19.9609
E8 (eV) : -17.7845
% E8 : 47.12
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 390151.80248389801.96184************ -266.91198 -224.98292 -9.33731
Hartree400442.24732400131.88787************ -190.95964 -184.16366 20.31997
E(xc) -2991.48465 -2991.50883 -3009.53559 -0.28603 -0.20442 -0.11403
Local ************************809055.48155 442.62660 411.38899 -15.56724
n-local 305.94230 300.38190 240.00356 0.79943 2.57463 1.66514
augment 3337.10614 3339.09015 3448.97992 0.36225 -1.55768 -0.66557
Kinetic 9879.97417 9869.23541 10137.12810 14.18023 -1.09623 3.98593
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.72304 -39.65169 -26.83091 0.02291 0.01818 -0.01358
-------------------------------------------------------------------------------------
Total -69.15329 -66.89990 -0.17065 -0.16624 1.97688 0.27331
in kB -35.82535 -34.65796 -0.08841 -0.08612 1.02414 0.14159
external pressure = -23.52 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
-----------------------------------------------------------------------------------------------
-.533E+00 0.244E+00 0.288E+04 0.515E+00 -.219E+00 -.287E+04 0.213E-01 -.212E-01 -.104E+01 -.231E-03 -.102E-04 -.105E-03
0.568E+00 0.638E+00 0.288E+04 -.562E+00 -.619E+00 -.288E+04 -.173E-03 -.196E-01 -.974E+00 -.156E-03 -.190E-03 -.104E-03
0.118E+01 -.178E+00 0.287E+04 -.113E+01 0.195E+00 -.287E+04 -.491E-01 -.174E-01 -.102E+01 -.391E-04 -.172E-04 -.159E-03
0.200E+01 -.185E+00 0.287E+04 -.198E+01 0.212E+00 -.287E+04 -.158E-01 -.261E-01 -.100E+01 0.252E-03 -.226E-03 -.214E-03
0.703E+00 0.731E+00 0.288E+04 -.710E+00 -.715E+00 -.287E+04 0.944E-02 -.149E-01 -.106E+01 0.471E-04 0.200E-04 -.977E-04
0.165E+01 0.199E+01 0.287E+04 -.161E+01 -.192E+01 -.287E+04 -.466E-01 -.645E-01 -.108E+01 0.300E-03 0.937E-04 -.220E-03
0.147E+00 0.182E+01 0.287E+04 -.114E+00 -.178E+01 -.287E+04 -.302E-01 -.387E-01 -.105E+01 -.730E-04 0.401E-03 -.204E-03
0.171E+01 0.310E+00 0.288E+04 -.170E+01 -.317E+00 -.288E+04 -.895E-02 0.701E-02 -.103E+01 0.372E-04 0.431E-05 -.652E-04
-.372E+00 -.991E+00 0.287E+04 0.385E+00 0.101E+01 -.287E+04 -.140E-01 -.149E-01 -.103E+01 0.127E-03 -.231E-03 -.258E-03
-.119E+01 -.151E+01 0.288E+04 0.114E+01 0.150E+01 -.288E+04 0.518E-01 0.551E-02 -.105E+01 -.112E-04 -.150E-03 -.169E-03
-.224E+01 -.220E+00 0.287E+04 0.221E+01 0.218E+00 -.287E+04 0.309E-01 0.412E-02 -.996E+00 -.223E-03 -.185E-03 -.177E-03
0.465E+00 -.175E+01 0.288E+04 -.451E+00 0.176E+01 -.288E+04 -.159E-01 -.133E-01 -.101E+01 0.281E-03 -.172E-03 -.176E-03
-.180E+01 0.116E+01 0.287E+04 0.180E+01 -.114E+01 -.287E+04 0.802E-02 -.131E-01 -.108E+01 -.107E-03 0.159E-03 -.251E-03
-.671E+00 0.277E+00 0.287E+04 0.686E+00 -.258E+00 -.287E+04 -.156E-01 -.173E-01 -.106E+01 -.413E-04 0.394E-03 -.165E-03
-.149E+01 -.574E-01 0.287E+04 0.147E+01 0.464E-01 -.287E+04 0.317E-01 0.129E-01 -.997E+00 -.229E-03 0.805E-04 -.952E-04
0.363E-01 -.663E+00 0.288E+04 -.498E-01 0.671E+00 -.288E+04 0.141E-01 -.343E-02 -.107E+01 0.665E-04 0.251E-04 -.594E-04
-.193E+00 -.156E+01 0.107E+04 0.180E+00 0.158E+01 -.107E+04 0.176E-01 -.303E-01 -.361E+00 -.206E-03 -.121E-03 -.329E-03
-.270E+01 0.896E+00 0.107E+04 0.268E+01 -.861E+00 -.107E+04 0.417E-01 -.490E-01 -.456E+00 0.468E-04 0.190E-03 -.475E-03
-.254E+01 -.195E+01 0.107E+04 0.253E+01 0.201E+01 -.107E+04 0.154E-01 -.616E-01 -.362E+00 -.197E-04 -.576E-04 -.555E-03
0.365E+01 0.922E+00 0.108E+04 -.364E+01 -.879E+00 -.108E+04 -.874E-02 -.578E-01 -.326E+00 0.794E-04 -.149E-03 -.289E-03
-.620E+00 0.106E+01 0.106E+04 0.601E+00 -.106E+01 -.106E+04 0.250E-01 0.143E-01 -.373E+00 -.220E-03 -.498E-04 -.287E-03
0.260E+01 0.308E+01 0.107E+04 -.258E+01 -.311E+01 -.107E+04 -.228E-01 0.284E-01 -.351E+00 -.598E-04 0.875E-04 -.276E-03
0.949E+00 -.211E+01 0.107E+04 -.923E+00 0.211E+01 -.107E+04 -.302E-01 0.204E-01 -.378E+00 0.185E-03 0.412E-04 -.526E-03
0.136E+01 0.185E+01 0.107E+04 -.131E+01 -.187E+01 -.107E+04 -.488E-01 0.234E-01 -.406E+00 0.324E-03 0.136E-03 -.490E-03
-.319E+01 0.831E+00 0.107E+04 0.317E+01 -.763E+00 -.107E+04 0.160E-01 -.710E-01 -.453E+00 -.830E-04 0.308E-03 -.651E-03
-.109E+00 -.560E+01 0.106E+04 0.124E+00 0.564E+01 -.106E+04 -.229E-01 -.332E-01 -.374E+00 0.135E-03 -.197E-03 -.609E-03
0.209E+01 0.125E+01 0.108E+04 -.207E+01 -.125E+01 -.108E+04 -.312E-01 -.185E-01 -.360E+00 -.427E-04 -.574E-04 -.395E-03
0.271E+01 -.519E+01 0.107E+04 -.269E+01 0.521E+01 -.107E+04 -.166E-01 -.170E-01 -.372E+00 0.887E-04 -.298E-03 -.319E-03
-.270E+01 0.380E+01 0.107E+04 0.272E+01 -.380E+01 -.107E+04 -.152E-01 -.113E-01 -.390E+00 0.106E-03 0.238E-03 -.503E-03
-.693E+00 0.882E+00 0.106E+04 0.677E+00 -.901E+00 -.106E+04 0.186E-01 0.747E-02 -.424E+00 -.214E-03 -.152E-03 -.326E-03
-.846E+00 0.475E+01 0.107E+04 0.798E+00 -.476E+01 -.107E+04 0.346E-01 0.413E-03 -.423E+00 -.370E-03 0.198E-03 -.335E-03
0.557E+00 -.235E+01 0.105E+04 -.535E+00 0.222E+01 -.105E+04 -.274E-01 0.123E+00 -.534E+00 0.246E-03 -.120E-03 -.466E-03
0.994E+01 0.171E+02 -.736E+03 -.987E+01 -.171E+02 0.736E+03 -.821E-01 -.484E-02 0.360E+00 -.268E-03 0.452E-04 -.434E-03
0.155E+02 -.466E+01 -.730E+03 -.155E+02 0.466E+01 0.730E+03 0.120E-01 0.203E-02 0.409E+00 0.547E-05 -.138E-03 -.304E-03
0.869E+01 0.917E+01 -.751E+03 -.879E+01 -.916E+01 0.750E+03 0.114E+00 -.377E-02 0.495E+00 0.310E-03 0.170E-03 -.598E-03
0.686E+00 -.311E+01 -.760E+03 -.722E+00 0.306E+01 0.759E+03 0.516E-01 0.405E-01 0.458E+00 0.154E-03 0.828E-04 -.428E-03
0.346E+01 0.139E+02 -.772E+03 -.342E+01 -.138E+02 0.772E+03 -.359E-01 -.195E-01 0.424E+00 -.373E-03 -.703E-04 -.308E-03
-.485E+01 -.633E+01 -.775E+03 0.483E+01 0.631E+01 0.774E+03 0.464E-02 0.104E-01 0.450E+00 0.417E-04 0.112E-04 -.473E-03
0.238E+01 0.468E+01 -.775E+03 -.238E+01 -.469E+01 0.774E+03 -.128E-02 0.648E-02 0.433E+00 0.215E-03 0.152E-03 -.551E-03
0.654E+01 -.523E+01 -.769E+03 -.651E+01 0.530E+01 0.769E+03 -.222E-01 -.877E-01 0.409E+00 -.913E-04 -.256E-03 -.195E-03
-.162E+02 -.696E+01 -.751E+03 0.162E+02 0.691E+01 0.751E+03 -.238E-01 0.469E-01 0.408E+00 0.101E-03 0.206E-03 -.618E-03
-.712E+01 0.145E+02 -.746E+03 0.724E+01 -.145E+02 0.745E+03 -.144E+00 -.110E-01 0.495E+00 -.302E-03 0.161E-03 -.442E-03
-.109E+01 -.731E+01 -.727E+03 0.103E+01 0.731E+01 0.726E+03 0.605E-01 0.179E-01 0.279E+00 -.260E-03 -.288E-04 -.475E-03
-.116E+02 0.621E+01 -.772E+03 0.115E+02 -.624E+01 0.772E+03 0.710E-01 0.158E-01 0.378E+00 0.260E-03 0.275E-03 -.598E-03
-.627E+01 -.168E+02 -.758E+03 0.628E+01 0.168E+02 0.758E+03 -.107E-01 -.600E-01 0.431E+00 0.125E-03 -.597E-04 -.588E-03
-.190E+01 -.260E+01 -.780E+03 0.185E+01 0.261E+01 0.779E+03 0.250E-01 0.651E-02 0.441E+00 0.246E-03 0.438E-06 -.614E-03
0.515E+01 -.201E+02 -.784E+03 -.515E+01 0.199E+02 0.784E+03 -.995E-02 0.214E+00 0.367E-01 -.823E-04 -.318E-03 -.305E-03
-.356E+01 0.724E+01 -.777E+03 0.359E+01 -.722E+01 0.777E+03 -.345E-01 -.477E-01 0.436E+00 -.920E-04 -.238E-03 -.353E-03
0.166E+02 0.585E+02 -.244E+04 -.162E+02 -.590E+02 0.244E+04 -.392E+00 0.452E+00 0.670E+00 -.338E-03 0.293E-04 -.907E-04
0.294E+02 0.562E+02 -.260E+04 -.293E+02 -.564E+02 0.260E+04 -.478E-01 0.146E+00 0.969E+00 0.250E-04 0.656E-04 -.207E-03
0.688E+02 0.531E+02 -.249E+04 -.693E+02 -.541E+02 0.249E+04 0.522E+00 0.964E+00 0.200E+01 0.132E-03 0.172E-03 -.274E-03
-.751E+01 0.704E+02 -.258E+04 0.754E+01 -.703E+02 0.258E+04 -.548E-01 -.333E-01 0.737E+00 -.326E-03 -.163E-03 0.621E-05
0.269E+02 -.828E+02 -.244E+04 -.263E+02 0.837E+02 0.244E+04 -.583E+00 -.901E+00 0.264E+01 -.237E-03 -.924E-04 -.196E-03
0.145E+02 -.229E+02 -.262E+04 -.146E+02 0.231E+02 0.262E+04 0.101E+00 -.188E+00 0.905E+00 -.148E-03 -.375E-03 -.808E-04
0.507E+02 -.217E+02 -.256E+04 -.512E+02 0.220E+02 0.256E+04 0.525E+00 -.251E+00 0.131E+01 0.147E-03 0.123E-04 -.228E-03
0.736E+01 0.807E+01 -.263E+04 -.740E+01 -.800E+01 0.263E+04 0.443E-01 -.794E-01 0.973E+00 0.326E-04 -.594E-04 -.190E-03
0.889E+01 0.108E+02 -.263E+04 -.895E+01 -.109E+02 0.263E+04 0.624E-01 0.154E+00 0.963E+00 0.325E-03 0.133E-03 -.203E-03
-.111E+02 0.123E+02 -.261E+04 0.109E+02 -.123E+02 0.261E+04 0.175E+00 -.545E-02 0.953E+00 0.288E-03 0.303E-03 -.181E-03
-.313E+02 0.191E+02 -.262E+04 0.313E+02 -.191E+02 0.262E+04 0.201E-01 -.401E-02 0.920E+00 -.229E-04 -.932E-04 -.322E-04
-.805E+02 0.241E+02 -.253E+04 0.805E+02 -.242E+02 0.253E+04 0.533E-02 0.925E-01 0.330E+00 -.766E-04 0.173E-03 -.316E-04
-.170E+02 -.312E+02 -.262E+04 0.170E+02 0.312E+02 0.262E+04 -.397E-01 -.453E-03 0.101E+01 0.244E-03 0.561E-04 -.213E-03
-.421E+02 -.767E+02 -.246E+04 0.424E+02 0.766E+02 0.246E+04 -.304E+00 0.634E-01 0.515E+00 -.128E-03 -.372E-04 -.126E-03
-.443E+01 -.576E+02 -.261E+04 0.456E+01 0.578E+02 0.261E+04 -.129E+00 -.261E+00 0.101E+01 -.126E-03 -.253E-03 -.122E-03
-.460E+02 -.295E+02 -.260E+04 0.460E+02 0.295E+02 0.260E+04 0.436E-01 -.143E-01 0.976E+00 0.226E-03 0.131E-03 -.233E-03
-.102E+02 0.274E+02 -.210E+03 0.936E+01 -.275E+02 0.199E+03 0.858E+00 -.397E+00 0.885E+01 -.234E-04 0.131E-04 0.201E-04
-.209E+02 0.403E+01 -.226E+03 0.217E+02 -.648E+01 0.217E+03 -.774E+00 0.187E+01 0.743E+01 -.178E-04 -.963E-05 0.199E-04
-.105E+02 0.433E+02 -.319E+03 0.147E+02 -.475E+02 0.323E+03 -.434E+01 0.449E+01 -.371E+01 0.118E-04 -.102E-04 -.577E-05
0.234E+02 -.854E+02 -.346E+03 -.238E+02 0.920E+02 0.350E+03 0.347E+00 -.690E+01 -.422E+01 0.100E-04 -.245E-04 -.288E-04
-.109E+03 -.248E+03 -.170E+04 0.112E+03 0.286E+03 0.171E+04 -.243E+01 -.370E+02 -.771E+01 -.869E-04 -.133E-03 0.146E-04
0.157E+03 -.225E+02 -.182E+04 -.180E+03 0.877E+01 0.179E+04 0.228E+02 0.141E+02 0.307E+02 0.547E-04 -.646E-04 -.119E-03
-.182E+03 0.252E+03 -.171E+04 0.204E+03 -.282E+03 0.173E+04 -.223E+02 0.305E+02 -.259E+02 -.158E-03 0.103E-03 -.115E-04
0.262E+03 0.801E+02 -.171E+04 -.305E+03 -.878E+02 0.171E+04 0.443E+02 0.754E+01 -.650E+01 0.685E-04 -.573E-04 -.515E-04
-.128E+03 -.506E+02 -.182E+04 0.130E+03 0.561E+02 0.184E+04 -.297E+01 -.531E+01 -.182E+02 -.892E-04 -.682E-04 -.498E-04
-----------------------------------------------------------------------------------------------
-.353E+02 -.873E+01 0.189E+02 -.853E-13 0.171E-12 0.216E-10 0.353E+02 0.873E+01 -.189E+02 -.226E-03 -.261E-03 -.193E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99509 6.36361 0.02736 0.003108 0.003731 -0.007580
9.61186 8.76559 0.02129 0.005432 -0.001090 0.004908
8.22672 6.36542 0.03324 0.002359 -0.000159 -0.006009
6.83905 8.76428 0.03834 0.005106 0.001432 0.002972
12.37958 3.96279 0.02864 0.002506 0.001538 -0.010417
10.99825 1.56039 0.03502 -0.005254 0.002439 -0.007667
9.61190 3.96407 0.03209 0.002346 -0.001979 -0.003400
2.68141 1.56160 0.02027 0.000573 -0.000099 0.000416
15.15561 8.76480 0.04315 -0.001569 0.000058 -0.002217
13.76639 6.36620 0.02642 0.003731 0.001122 -0.006968
12.38104 8.76498 0.02906 -0.000005 0.001734 -0.000553
5.45495 6.36470 0.03204 -0.001549 0.002486 -0.014001
8.22527 1.56220 0.03205 0.003866 -0.000752 -0.003287
6.84217 3.96251 0.03459 -0.000410 0.002270 -0.015402
5.45353 1.56095 0.02908 0.006341 0.001923 -0.007799
4.06769 3.96222 0.02482 0.000644 0.004294 -0.021375
12.38055 7.16026 2.32193 0.004454 -0.006180 -0.006935
10.99224 4.75699 2.32900 0.022320 -0.013748 -0.019537
9.61068 7.16270 2.32404 0.001759 -0.006663 -0.015330
13.76530 4.75920 2.31069 -0.003770 -0.015436 -0.021137
10.99583 9.55851 2.32693 0.005656 0.005745 -0.005924
4.06691 2.35541 2.31607 -0.010725 0.002430 -0.026124
8.22800 9.55834 2.32300 -0.003531 0.015170 -0.021390
12.38008 2.35073 2.32219 0.007494 0.004440 0.001492
8.22583 4.75966 2.33003 -0.007824 -0.003393 -0.024099
6.83712 7.15713 2.33477 -0.006603 -0.001731 -0.025493
5.45369 4.75732 2.31901 -0.013149 -0.014956 -0.026947
15.15608 7.15728 2.33093 -0.001692 -0.004347 -0.011576
9.61296 2.35334 2.32831 0.002293 -0.007129 -0.004270
13.76687 9.55895 2.33118 0.002282 -0.011390 -0.001352
6.84144 2.35617 2.32736 -0.014247 0.000071 -0.012000
16.54115 9.54696 2.34621 -0.004791 -0.007536 -0.002106
5.45611 3.14340 4.56957 -0.009414 -0.007943 0.018147
4.05904 5.54519 4.55725 0.005720 -0.000006 0.047575
2.66297 3.14327 4.56026 0.010773 0.001427 0.020024
12.37234 5.54669 4.57139 0.014877 -0.006811 0.010649
6.84277 0.75372 4.58770 0.000078 -0.006399 0.020566
10.99555 7.95195 4.58347 -0.008271 -0.009617 0.023027
4.06464 0.75253 4.58211 0.000197 -0.002556 0.008780
13.76666 7.95969 4.58167 0.000744 -0.015540 0.022638
9.61188 5.54694 4.58517 -0.017479 -0.001812 0.005774
8.23840 3.14692 4.58608 -0.022976 0.002063 0.009433
6.83572 5.54435 4.57668 -0.008275 0.016176 0.055376
10.98910 3.14508 4.59200 0.010910 -0.013073 0.016802
8.22414 7.95963 4.57961 -0.000847 -0.025087 0.029712
1.28951 0.74414 4.58856 -0.015942 0.010555 0.014220
5.45248 7.93483 4.61923 -0.000456 -0.038995 0.051919
9.61299 0.74742 4.59468 -0.006599 -0.019091 0.024104
6.84835 3.91454 6.86468 0.003373 0.011891 0.007956
5.44932 1.53147 6.88715 0.003126 0.013931 -0.040991
4.03468 3.90617 6.81318 0.023288 -0.008086 0.004714
8.22623 1.53838 6.90245 -0.021865 -0.004733 -0.026347
5.44762 6.31928 6.88238 -0.032774 -0.026623 0.086855
15.14269 8.74814 6.90193 0.002503 -0.018321 -0.030177
13.73821 6.34919 6.83903 0.012195 -0.024231 -0.000531
12.37446 8.74887 6.88898 0.005192 -0.012640 -0.018931
2.66788 1.53013 6.88343 0.005407 0.015714 -0.025944
12.36481 3.94079 6.88438 0.001943 -0.011062 -0.042431
10.99006 1.54152 6.89784 -0.010899 -0.006380 -0.012373
9.60921 3.93905 6.91947 -0.023427 0.003506 -0.045360
9.60885 8.74447 6.88746 -0.020761 -0.017054 -0.028635
8.23402 6.35089 6.85391 -0.032093 -0.045654 -0.000207
6.84001 8.74974 6.90029 -0.004236 -0.035962 -0.033524
10.98787 6.34497 6.88996 0.001979 -0.011533 -0.041592
8.45528 3.35774 9.53768 0.013984 -0.553240 -2.038474
8.11029 5.35883 8.94215 0.016704 -0.573320 -1.001963
5.48667 4.86416 9.61089 -0.186877 0.271998 0.043271
4.84156 6.29329 9.61226 -0.080814 -0.223350 -0.041647
8.02024 5.63589 9.87712 0.195105 0.912266 1.372766
4.86829 5.46343 9.08805 0.220619 0.370311 0.340729
8.56569 3.29055 10.48174 -0.095226 0.089069 1.448511
6.29195 4.34936 11.09819 1.332856 -0.155785 -0.309772
7.77520 4.58643 11.07863 -1.289492 0.201704 0.376462
-----------------------------------------------------------------------------------
total drift: -0.000497 -0.000097 0.001460
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0765667906 eV
energy without entropy= -455.0766308007 energy(sigma->0) = -455.07658813
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.213 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.792
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.199 7.836
20 0.365 0.274 7.199 7.838
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.198 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.275 7.197 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.198 7.836
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.199 7.840
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.197 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.834
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.837
42 0.366 0.272 7.199 7.837
43 0.366 0.274 7.197 7.838
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.189 7.829
48 0.365 0.273 7.198 7.836
49 0.376 0.217 7.216 7.809
50 0.375 0.214 7.203 7.792
51 0.372 0.214 7.213 7.799
52 0.376 0.217 7.201 7.794
53 0.355 0.222 7.191 7.768
54 0.374 0.211 7.208 7.793
55 0.375 0.213 7.210 7.799
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.204 7.792
59 0.376 0.215 7.201 7.791
60 0.376 0.217 7.207 7.800
61 0.376 0.215 7.202 7.792
62 0.380 0.222 7.213 7.815
63 0.373 0.211 7.207 7.792
64 0.375 0.215 7.202 7.792
65 1.199 0.694 0.384 2.278
66 1.155 0.692 0.351 2.199
67 1.120 0.658 0.331 2.109
68 1.166 0.613 0.345 2.125
69 0.149 0.640 0.000 0.789
70 0.147 0.638 0.000 0.786
71 0.151 0.635 0.000 0.786
72 0.153 0.624 0.000 0.778
73 0.521 0.667 0.097 1.284
--------------------------------------------------
tot 29.45 21.47 462.35 513.26
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): 6514.618
User time (sec): 4991.820
System time (sec): 1522.798
Elapsed time (sec): 6527.280
Maximum memory used (kb): 218616.
Average memory used (kb): N/A
Minor page faults: 160820
Major page faults: 0
Voluntary context switches: 3501