iterations/neb0_image03_iter50_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 2024.09.22 01:42:42
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 2 2.77 10 2.77 7 2.77 5 2.77 11 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 2 2.77 8 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79
24 2.80
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.79 18 2.79
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 6 2.77 5 2.77 4 2.77 23 2.79 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.78 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 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 2.79 26 2.79
28 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 7 2.77 6 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 3 2.77 16 2.77 12 2.77 27 2.78 25 2.79
31 2.80
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 16 2.77 14 2.77 22 2.79 21 2.80
31 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 21 2.77 40 2.77 36 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 25 2.77 20 2.77 29 2.77 24 2.77 19 2.77 17 2.77
44 2.78 7 2.79 5 2.79 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 38 2.77 21 2.77 18 2.77 23 2.77 26 2.78
25 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.74 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.78
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 17 2.77 39 2.77 37 2.77 23 2.77 19 2.77 22 2.77 31 2.77
38 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.74 35 2.77 27 2.77 23 2.77 31 2.77 21 2.77 39 2.77 24 2.77
20 2.78 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.74 22 2.77 24 2.77 21 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.79 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 20 2.77 18 2.77 29 2.77 46 2.77 32 2.77
22 2.77 6 2.79 8 2.80 5 2.80
25 0.495 0.495 0.080- 43 2.74 41 2.76 42 2.77 18 2.77 29 2.77 31 2.77 27 2.78 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 23 2.78
25 2.78 3 2.79 4 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.77 33 2.77 31 2.77 20 2.77 26 2.77 28 2.77
25 2.78 14 2.78 16 2.79 12 2.79
28 0.994 0.746 0.080- 34 2.75 40 2.77 32 2.77 26 2.77 17 2.77 20 2.77 30 2.77 47 2.77
27 2.77 9 2.79 12 2.80 10 2.80
29 0.745 0.246 0.080- 42 2.74 44 2.76 31 2.77 25 2.77 30 2.77 32 2.77 18 2.77 24 2.77
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 31 2.77 37 2.77 21 2.77 29 2.77 17 2.77 32 2.77 28 2.77
48 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.75 42 2.76 30 2.77 29 2.77 25 2.77 22 2.77 21 2.77 27 2.77
37 2.77 13 2.79 15 2.80 14 2.80
32 0.994 0.996 0.080- 47 2.76 48 2.76 46 2.76 26 2.77 29 2.77 28 2.77 30 2.77 24 2.77
23 2.78 9 2.80 6 2.80 4 2.80
33 0.328 0.328 0.157- 49 2.74 22 2.74 31 2.75 39 2.76 37 2.77 27 2.77 35 2.78 34 2.78
43 2.79 51 2.79 42 2.79 50 2.83
34 0.077 0.579 0.156- 20 2.74 28 2.75 27 2.76 36 2.77 35 2.78 40 2.78 33 2.78 53 2.78
43 2.78 47 2.78 51 2.80 55 2.81
35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.78
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 55 2.77 20 2.77 38 2.77 34 2.77 35 2.77
44 2.77 40 2.78 64 2.81 58 2.82
37 0.578 0.079 0.158- 40 2.76 33 2.77 30 2.77 21 2.77 39 2.77 38 2.77 42 2.77 31 2.77
48 2.78 52 2.79 50 2.80 56 2.81
38 0.578 0.829 0.158- 41 2.77 19 2.77 37 2.77 17 2.77 40 2.77 36 2.77 21 2.77 45 2.77
39 2.77 56 2.80 61 2.81 64 2.81
39 0.328 0.079 0.158- 45 2.75 33 2.76 21 2.77 37 2.77 46 2.77 35 2.77 22 2.77 23 2.77
38 2.77 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 62 2.76 36 2.76 25 2.76 19 2.76 38 2.77 42 2.78 43 2.78
60 2.78 44 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.74 49 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.78
60 2.78 33 2.79 43 2.79 52 2.81
43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 49 2.78 47 2.78 41 2.78 34 2.78 53 2.78
33 2.79 45 2.79 42 2.79 62 2.79
44 0.829 0.327 0.158- 35 2.75 24 2.76 46 2.76 60 2.76 29 2.76 48 2.77 42 2.77 36 2.77
18 2.78 41 2.78 58 2.80 59 2.82
45 0.327 0.831 0.157- 23 2.74 39 2.75 46 2.75 62 2.75 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.80 61 2.82 63 2.83
46 0.078 0.079 0.158- 45 2.75 44 2.76 35 2.76 32 2.76 47 2.77 48 2.77 39 2.77 24 2.77
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 40 2.77 45 2.77 26 2.77 28 2.77
43 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.078 0.158- 42 2.76 47 2.76 32 2.76 40 2.76 44 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 59 2.80 54 2.80
49 0.412 0.410 0.234- 33 2.74 42 2.75 50 2.77 43 2.78 52 2.78 53 2.79 51 2.79 60 2.80
62 2.84
50 0.412 0.160 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 37 2.80 39 2.80
33 2.83
51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.79 55 2.79 49 2.79 34 2.80
53 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 48 2.79 60 2.79 37 2.79
42 2.81
53 0.161 0.663 0.235- 47 2.75 54 2.77 63 2.77 34 2.78 43 2.78 49 2.79 55 2.79 62 2.80
51 2.81
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.663 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 58 2.77 40 2.77 51 2.79 53 2.79
34 2.81
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.77 46 2.79 39 2.81
35 2.82
58 0.911 0.412 0.237- 60 2.74 51 2.75 64 2.77 55 2.77 59 2.77 57 2.77 44 2.80 35 2.81
36 2.82
59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.411 0.235- 58 2.74 44 2.76 59 2.76 64 2.77 42 2.78 41 2.78 52 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 56 2.76 57 2.76 63 2.78 64 2.78 39 2.80 38 2.81
45 2.82
62 0.412 0.666 0.234- 66 2.15 61 2.74 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80
60 2.81 49 2.84
63 0.161 0.913 0.237- 57 2.75 59 2.76 62 2.76 53 2.77 61 2.78 54 2.78 46 2.80 47 2.81
45 2.83
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.535 0.422 0.332- 69 1.04 71 1.48 66 1.68 73 1.90
66 0.464 0.569 0.301- 69 0.99 65 1.68 62 2.15
67 0.250 0.501 0.328- 70 0.99 68 1.57
68 0.107 0.641 0.327- 70 0.97 67 1.57
69 0.444 0.503 0.318- 66 0.99 65 1.04
70 0.152 0.543 0.318- 68 0.97 67 0.99
71 0.586 0.341 0.375- 65 1.48
72 0.351 0.456 0.401-
73 0.469 0.474 0.393- 65 1.90
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660675810 0.662977000 0.000846140
0.411009020 0.912937260 0.000663310
0.410980290 0.663111630 0.000911890
0.160788710 0.912945600 0.001009170
0.910665760 0.413006840 0.000942430
0.911098420 0.162742260 0.001277450
0.660897030 0.412959610 0.000999670
0.161010390 0.163055270 0.000912860
0.910772030 0.913019750 0.001155300
0.910490210 0.663113850 0.000715370
0.660706990 0.912971590 0.000845870
0.160933960 0.663021750 0.000751180
0.660881780 0.162832590 0.001087210
0.411213490 0.412728060 0.000937210
0.410928620 0.162738930 0.000953660
0.160924910 0.412734980 0.000754180
0.744208190 0.745935240 0.079812320
0.744523750 0.495631840 0.079898420
0.494688060 0.745949920 0.079835780
0.994243870 0.495770710 0.079562590
0.494647950 0.995781180 0.079993310
0.244897410 0.245796210 0.079971090
0.244663290 0.996138930 0.079661870
0.994662310 0.245715460 0.080064970
0.494941620 0.495396510 0.079784180
0.244411240 0.745803870 0.079701560
0.244522220 0.495549020 0.079339360
0.994336600 0.745816810 0.079741430
0.744616080 0.245565600 0.080091620
0.744236910 0.995975020 0.080130510
0.494858960 0.245609450 0.080041150
0.994473710 0.995636980 0.080376660
0.328137310 0.327839680 0.157033010
0.077440250 0.578536310 0.156495760
0.077415460 0.328174980 0.157435380
0.827585610 0.578370170 0.157412550
0.577876280 0.078589630 0.157938160
0.578053680 0.828681230 0.157760870
0.327956210 0.078811930 0.157775130
0.827517810 0.829561200 0.157535920
0.578926960 0.578494520 0.157142480
0.579845710 0.327535420 0.157257880
0.328070970 0.579079320 0.156273690
0.829477440 0.327378260 0.157610450
0.326819080 0.831293620 0.156830030
0.078060420 0.078752990 0.157957750
0.077706440 0.829346740 0.157673810
0.828527900 0.078375560 0.158090950
0.411504530 0.410392980 0.233849790
0.411767610 0.160414930 0.237297660
0.159623200 0.410411400 0.235111350
0.662207020 0.160543750 0.236738340
0.160916650 0.662773430 0.234520470
0.911124390 0.911651110 0.237368630
0.909027910 0.662662450 0.235446350
0.661045320 0.911720240 0.237192010
0.161196190 0.160991110 0.237123510
0.911170510 0.411516460 0.237092880
0.911740990 0.161086580 0.237457270
0.664057030 0.411081800 0.235221840
0.411356960 0.912940820 0.237057020
0.411660390 0.666033350 0.234201120
0.161093630 0.912832620 0.237211600
0.661614160 0.661983480 0.237210350
0.535043620 0.421696810 0.332175840
0.463867920 0.569135200 0.300925080
0.250176780 0.500554370 0.328421570
0.106808350 0.640694510 0.327009880
0.444402980 0.503240190 0.317968160
0.152292810 0.543224320 0.318033890
0.586088200 0.340794300 0.375239200
0.350965610 0.455923540 0.401441730
0.469084280 0.474228420 0.393472250
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66067581 0.66297700 0.00084614
0.41100902 0.91293726 0.00066331
0.41098029 0.66311163 0.00091189
0.16078871 0.91294560 0.00100917
0.91066576 0.41300684 0.00094243
0.91109842 0.16274226 0.00127745
0.66089703 0.41295961 0.00099967
0.16101039 0.16305527 0.00091286
0.91077203 0.91301975 0.00115530
0.91049021 0.66311385 0.00071537
0.66070699 0.91297159 0.00084587
0.16093396 0.66302175 0.00075118
0.66088178 0.16283259 0.00108721
0.41121349 0.41272806 0.00093721
0.41092862 0.16273893 0.00095366
0.16092491 0.41273498 0.00075418
0.74420819 0.74593524 0.07981232
0.74452375 0.49563184 0.07989842
0.49468806 0.74594992 0.07983578
0.99424387 0.49577071 0.07956259
0.49464795 0.99578118 0.07999331
0.24489741 0.24579621 0.07997109
0.24466329 0.99613893 0.07966187
0.99466231 0.24571546 0.08006497
0.49494162 0.49539651 0.07978418
0.24441124 0.74580387 0.07970156
0.24452222 0.49554902 0.07933936
0.99433660 0.74581681 0.07974143
0.74461608 0.24556560 0.08009162
0.74423691 0.99597502 0.08013051
0.49485896 0.24560945 0.08004115
0.99447371 0.99563698 0.08037666
0.32813731 0.32783968 0.15703301
0.07744025 0.57853631 0.15649576
0.07741546 0.32817498 0.15743538
0.82758561 0.57837017 0.15741255
0.57787628 0.07858963 0.15793816
0.57805368 0.82868123 0.15776087
0.32795621 0.07881193 0.15777513
0.82751781 0.82956120 0.15753592
0.57892696 0.57849452 0.15714248
0.57984571 0.32753542 0.15725788
0.32807097 0.57907932 0.15627369
0.82947744 0.32737826 0.15761045
0.32681908 0.83129362 0.15683003
0.07806042 0.07875299 0.15795775
0.07770644 0.82934674 0.15767381
0.82852790 0.07837556 0.15809095
0.41150453 0.41039298 0.23384979
0.41176761 0.16041493 0.23729766
0.15962320 0.41041140 0.23511135
0.66220702 0.16054375 0.23673834
0.16091665 0.66277343 0.23452047
0.91112439 0.91165111 0.23736863
0.90902791 0.66266245 0.23544635
0.66104532 0.91172024 0.23719201
0.16119619 0.16099111 0.23712351
0.91117051 0.41151646 0.23709288
0.91174099 0.16108658 0.23745727
0.66405703 0.41108180 0.23522184
0.41135696 0.91294082 0.23705702
0.41166039 0.66603335 0.23420112
0.16109363 0.91283262 0.23721160
0.66161416 0.66198348 0.23721035
0.53504362 0.42169681 0.33217584
0.46386792 0.56913520 0.30092508
0.25017678 0.50055437 0.32842157
0.10680835 0.64069451 0.32700988
0.44440298 0.50324019 0.31796816
0.15229281 0.54322432 0.31803389
0.58608820 0.34079430 0.37523920
0.35096561 0.45592354 0.40144173
0.46908428 0.47422842 0.39347225
position of ions in cartesian coordinates (Angst):
11.00002538 6.36559782 0.02458241
9.61763689 8.76560037 0.01927076
8.23242266 6.36689048 0.02649260
6.84351580 8.76568045 0.02931882
12.38594184 3.96550022 0.02737986
11.00340970 1.56257574 0.03711300
9.61651932 3.96504674 0.02904282
2.68899456 1.56558112 0.02652078
15.15891623 8.76639240 0.03356425
13.77045105 6.36691179 0.02078322
12.38620339 8.76592999 0.02457456
5.45968599 6.36602749 0.02182359
8.22978380 1.56344305 0.03158607
6.84701952 3.96282351 0.02722821
5.45805914 1.56254377 0.02770612
4.07213365 3.96288995 0.02191075
12.38601524 7.16212439 2.31874039
11.00196963 4.75882717 2.32124180
9.61969212 7.16226534 2.31942196
13.77136122 4.76016054 2.31148513
11.00417433 9.56102929 2.32399858
4.07771169 2.36002127 2.32335304
8.23460280 9.56446424 2.31436945
12.38983184 2.35924594 2.32608048
8.23357320 4.75656764 2.31792285
6.84408865 7.16086303 2.31552254
5.45804402 4.75803197 2.30499976
15.15850717 7.16098728 2.31668086
9.61676378 2.35780706 2.32685473
13.77241649 9.56289045 2.32798458
6.84797487 2.35822808 2.32538845
16.54489273 9.55964474 2.33513583
5.45538787 3.14776463 4.56218768
4.06565891 5.55483746 4.54657927
2.67751874 3.15098403 4.57387749
12.38152383 5.55324226 4.57321423
6.84251363 0.75458120 4.58848447
11.00257515 7.95661303 4.58333376
4.07290734 0.75671562 4.58374805
13.77323686 7.96506209 4.57679842
9.62535979 5.55443621 4.56536804
8.24436685 3.14484327 4.56872069
6.84738656 5.56005119 4.54012760
11.01113744 3.14333429 4.57896370
8.23164415 7.98169598 4.55629062
1.30201120 0.75614970 4.58905360
5.45896501 7.96300295 4.58080446
9.62027616 0.75252580 4.59292338
6.83730185 3.94040315 6.79390040
5.45447796 1.54022980 6.89406934
4.04482107 3.94058001 6.83055176
8.23178854 1.54146667 6.87781975
5.45811753 6.36364324 6.81338527
15.15523582 8.75325135 6.89613119
13.75173636 6.36257766 6.84028432
12.38301763 8.75391511 6.89099995
2.67961194 1.54576201 6.88900986
12.38327611 3.95119029 6.88811999
11.00135563 1.54667867 6.89870640
9.64114437 3.94701688 6.83376176
9.62151420 8.76563455 6.88707817
8.25615927 6.39494348 6.80410739
6.84627011 8.76459566 6.89156909
11.00492125 6.35605851 6.89153278
8.26962948 4.04893729 9.65050930
8.29782891 5.46457236 8.74259935
5.54848246 4.80609102 9.54143870
4.73583089 6.15165168 9.50042570
7.71673744 4.83187902 9.23774193
4.69979146 5.21578810 9.23965154
8.38707663 3.27214889 10.90160377
6.41850930 4.37756648 11.66285046
7.82955125 4.55332146 11.43131785
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4615 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4229575E+04 (-0.2538918E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14417.838507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845676
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404567.56303240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25294284
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00443666
eigenvalues EBANDS = 2470.09317661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.57484118 eV
energy without entropy = 4229.57040452 energy(sigma->0) = 4229.57336230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4332822E+04 (-0.3932342E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14417.838507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845676
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404567.56303240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25294284
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00326524
eigenvalues EBANDS = -1862.72151080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.24754812 eV
energy without entropy = -103.24428288 energy(sigma->0) = -103.24645971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3232076E+03 (-0.3022434E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14417.838507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845676
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404567.56303240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25294284
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01067610
eigenvalues EBANDS = -2185.94303945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.45513544 eV
energy without entropy = -426.46581154 energy(sigma->0) = -426.45869414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8510550E+01 (-0.8411122E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14417.838507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845676
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404567.56303240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25294284
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01108056
eigenvalues EBANDS = -2194.45399427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96568580 eV
energy without entropy = -434.97676635 energy(sigma->0) = -434.96937931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2920305E+00 (-0.2911989E+00)
number of electron 674.0000009 magnetization 69.8710433
augmentation part 188.3264774 magnetization 53.6431369
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem
Tr[quadrupol] -14417.838507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99634E+01 rms(broyden)= 0.99630E+01
rms(prec ) = 0.10039E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65845676
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404567.56303240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25294284
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01134623
eigenvalues EBANDS = -2194.74629042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.25771628 eV
energy without entropy = -435.26906250 energy(sigma->0) = -435.26149835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4741360E+02 (-0.1113444E+02)
number of electron 674.0000010 magnetization 67.2166266
augmentation part 199.3558869 magnetization 50.3056474
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.840460 electrons x Angstroem
Tr[quadrupol] -14404.673104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020665 eV
added-field ion interaction 7.128592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73528E+01 rms(broyden)= 0.73523E+01
rms(prec ) = 0.79063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8911
0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.76021929
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -403731.12297065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.00449615
PAW double counting = 52073.91271525 -50366.00464347
entropy T*S EENTRO = 0.01462931
eigenvalues EBANDS = -2905.68549680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.84411392 eV
energy without entropy = -387.85874322 energy(sigma->0) = -387.84899035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.4253963E+03 (-0.4525109E+02)
number of electron 674.0000009 magnetization 65.7128667
augmentation part 181.2160991 magnetization 46.9582759
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.466521 electrons x Angstroem
Tr[quadrupol] -14410.217069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.223348 eV
added-field ion interaction -324.960009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15381E+02 rms(broyden)= 0.15381E+02
rms(prec ) = 0.20638E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5895
1.0423 0.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1027.46893517
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404495.61267683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.91476185
PAW double counting = 55901.90187878 -54226.31864299
entropy T*S EENTRO = 0.00237131
eigenvalues EBANDS = -2192.87402259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -813.24045829 eV
energy without entropy = -813.24282961 energy(sigma->0) = -813.24124873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10003
total energy-change (2. order) : 0.3162518E+03 (-0.1116045E+02)
number of electron 674.0000010 magnetization 62.8331806
augmentation part 195.6065541 magnetization 50.8995081
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.093665 electrons x Angstroem
Tr[quadrupol] -14418.544251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.128240 eV
added-field ion interaction 92.718808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91753E+01 rms(broyden)= 0.91750E+01
rms(prec ) = 0.10262E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6186
1.3763 0.3184 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1446.24286046
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404265.20587306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.72157449
PAW double counting = 57870.80943850 -56219.64047043
entropy T*S EENTRO = -0.00823484
eigenvalues EBANDS = -2501.18491672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.98868459 eV
energy without entropy = -496.98044975 energy(sigma->0) = -496.98593965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.6420976E+02 (-0.6637610E+01)
number of electron 674.0000010 magnetization 60.1578273
augmentation part 199.5948736 magnetization 50.9493302
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.647121 electrons x Angstroem
Tr[quadrupol] -14396.420873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012251 eV
added-field ion interaction -22.865707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63433E+01 rms(broyden)= 0.63431E+01
rms(prec ) = 0.86657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
1.6711 0.6779 0.3621 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.77433465
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -403638.61868535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.34314787
PAW double counting = 60680.01246098 -59059.18499680
entropy T*S EENTRO = -0.00417769
eigenvalues EBANDS = -2922.37794801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.77892733 eV
energy without entropy = -432.77474964 energy(sigma->0) = -432.77753477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) : 0.5501453E+02 (-0.3789463E+01)
number of electron 674.0000010 magnetization 57.9044619
augmentation part 199.7181965 magnetization 42.2163545
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.303812 electrons x Angstroem
Tr[quadrupol] -14429.953842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.155275 eV
added-field ion interaction -60.782824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31975E+01 rms(broyden)= 0.31973E+01
rms(prec ) = 0.46697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7164
1.7150 0.7070 0.7070 0.3315 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.71419269
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404397.11950878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.39706097
PAW double counting = 61041.85136375 -59414.05483411
entropy T*S EENTRO = -0.00140788
eigenvalues EBANDS = -2082.82820529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.76440165 eV
energy without entropy = -377.76299376 energy(sigma->0) = -377.76393235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) :-0.1365123E+02 (-0.2126515E+01)
number of electron 674.0000010 magnetization 56.3665532
augmentation part 200.3553039 magnetization 40.6986058
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.505900 electrons x Angstroem
Tr[quadrupol] -14437.525442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007488 eV
added-field ion interaction -22.403989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48830E+01 rms(broyden)= 0.48826E+01
rms(prec ) = 0.65386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
2.1229 0.7074 0.4958 0.4958 0.1219 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.24081555
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404495.28228070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11515601
PAW double counting = 61503.07015690 -59876.99410892
entropy T*S EENTRO = 0.01849774
eigenvalues EBANDS = -2032.86080433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.41563074 eV
energy without entropy = -391.43412849 energy(sigma->0) = -391.42179666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9930
total energy-change (2. order) : 0.1943142E+02 (-0.5511511E+00)
number of electron 674.0000010 magnetization 55.3397544
augmentation part 200.5866276 magnetization 39.7812613
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.394544 electrons x Angstroem
Tr[quadrupol] -14431.981262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004554 eV
added-field ion interaction -17.472538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25790E+01 rms(broyden)= 0.25789E+01
rms(prec ) = 0.32046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6657
2.0322 0.5967 0.5967 0.5180 0.5180 0.1218 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.17520014
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404395.23450639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90717879
PAW double counting = 62238.94242945 -60621.63600551
entropy T*S EENTRO = -0.00497072
eigenvalues EBANDS = -2109.41047385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.98421108 eV
energy without entropy = -371.97924036 energy(sigma->0) = -371.98255417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10144
total energy-change (2. order) : 0.1407419E+01 (-0.2060935E+00)
number of electron 674.0000010 magnetization 54.1858114
augmentation part 201.0213835 magnetization 37.5934104
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.001312 electrons x Angstroem
Tr[quadrupol] -14425.145500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.038543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17118E+01 rms(broyden)= 0.17118E+01
rms(prec ) = 0.21110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6283
2.0578 0.5938 0.5938 0.5319 0.5319 0.1219 0.3450 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61374973
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404239.65728093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04199828
PAW double counting = 62125.32159846 -60507.49988282
entropy T*S EENTRO = -0.00617894
eigenvalues EBANDS = -2280.66773241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.57679163 eV
energy without entropy = -370.57061268 energy(sigma->0) = -370.57473198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10287
total energy-change (2. order) :-0.4014513E+01 (-0.1701097E+00)
number of electron 674.0000010 magnetization 52.2014529
augmentation part 201.0193348 magnetization 36.4658987
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.209931 electrons x Angstroem
Tr[quadrupol] -14420.323141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001289 eV
added-field ion interaction 6.791459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12870E+01 rms(broyden)= 0.12870E+01
rms(prec ) = 0.13801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
2.1130 0.7867 0.7867 0.4809 0.4809 0.5129 0.1219 0.3405 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.44246192
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404142.39613022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.17209624
PAW double counting = 62214.25905395 -60597.14752075
entropy T*S EENTRO = -0.01068451
eigenvalues EBANDS = -2384.18751810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.59130445 eV
energy without entropy = -374.58061994 energy(sigma->0) = -374.58774295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10530
total energy-change (2. order) :-0.6718420E+01 (-0.1719294E+00)
number of electron 674.0000010 magnetization 50.0728008
augmentation part 201.0637233 magnetization 34.5458809
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.423662 electrons x Angstroem
Tr[quadrupol] -14414.948516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005251 eV
added-field ion interaction 11.177736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13808E+01 rms(broyden)= 0.13808E+01
rms(prec ) = 0.16244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6871
2.1287 0.8888 0.8888 0.6332 0.6332 0.5485 0.5485 0.1219 0.2598 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.82477700
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404045.77932471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.59789006
PAW double counting = 62339.10846884 -60722.57078132
entropy T*S EENTRO = -0.01160363
eigenvalues EBANDS = -2486.75608725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.30972400 eV
energy without entropy = -381.29812037 energy(sigma->0) = -381.30585612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10639
total energy-change (2. order) :-0.4367886E+01 (-0.1566347E+00)
number of electron 674.0000010 magnetization 48.0003776
augmentation part 200.7585941 magnetization 32.7539135
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.428894 electrons x Angstroem
Tr[quadrupol] -14414.543450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005382 eV
added-field ion interaction 21.553067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13904E+01 rms(broyden)= 0.13903E+01
rms(prec ) = 0.17126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
2.1909 0.9053 0.9053 0.8609 0.7068 0.7068 0.1219 0.3709 0.3709 0.2822
0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.19997845
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404054.85806286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37684093
PAW double counting = 62301.72265329 -60683.08337551
entropy T*S EENTRO = -0.00797556
eigenvalues EBANDS = -2492.30460605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.67761030 eV
energy without entropy = -385.66963474 energy(sigma->0) = -385.67495178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.2795912E+01 (-0.1107519E+00)
number of electron 674.0000010 magnetization 45.8223790
augmentation part 200.4333593 magnetization 30.5428168
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.412098 electrons x Angstroem
Tr[quadrupol] -14415.039947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004968 eV
added-field ion interaction 14.561289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11535E+01 rms(broyden)= 0.11534E+01
rms(prec ) = 0.14517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7152
2.3049 1.1741 1.1741 0.7159 0.7159 0.7591 0.4469 0.4469 0.1219 0.2789
0.2473 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.20861358
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404090.43428974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.54891909
PAW double counting = 62288.93077543 -60668.93696299
entropy T*S EENTRO = -0.00632668
eigenvalues EBANDS = -2452.06118778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.47352210 eV
energy without entropy = -388.46719542 energy(sigma->0) = -388.47141320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10969
total energy-change (2. order) :-0.3510032E+01 (-0.1088281E+00)
number of electron 674.0000010 magnetization 43.3045583
augmentation part 200.2816632 magnetization 28.8612825
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.433943 electrons x Angstroem
Tr[quadrupol] -14415.592491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005509 eV
added-field ion interaction 24.396275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99422E+00 rms(broyden)= 0.99420E+00
rms(prec ) = 0.12222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7314
2.3461 1.8495 0.9916 0.7443 0.7443 0.6796 0.4948 0.4948 0.1219 0.3330
0.2572 0.2572 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.04305875
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404103.67758479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.99389007
PAW double counting = 62268.54842102 -60648.12428106
entropy T*S EENTRO = -0.00884361
eigenvalues EBANDS = -2450.03515109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.98355371 eV
energy without entropy = -391.97471009 energy(sigma->0) = -391.98060584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11286
total energy-change (2. order) :-0.3756829E+01 (-0.1093343E+00)
number of electron 674.0000010 magnetization 41.7779234
augmentation part 200.3055672 magnetization 28.3835383
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.506589 electrons x Angstroem
Tr[quadrupol] -14414.900236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007508 eV
added-field ion interaction 31.503361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77383E+00 rms(broyden)= 0.77382E+00
rms(prec ) = 0.91241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7214
2.3461 2.0151 0.7850 0.7850 0.9165 0.7459 0.5196 0.5196 0.1219 0.3239
0.3239 0.2798 0.2211 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.14814605
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404080.76340314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.08871590
PAW double counting = 62178.46921643 -60557.55609680
entropy T*S EENTRO = -0.01013320
eigenvalues EBANDS = -2481.39376505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.74038281 eV
energy without entropy = -395.73024961 energy(sigma->0) = -395.73700508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10579
total energy-change (2. order) :-0.2192268E+01 (-0.3624233E-01)
number of electron 674.0000010 magnetization 40.1618285
augmentation part 200.4037264 magnetization 27.4201826
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.587511 electrons x Angstroem
Tr[quadrupol] -14414.158957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010098 eV
added-field ion interaction 36.535702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70293E+00 rms(broyden)= 0.70293E+00
rms(prec ) = 0.80408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
2.4920 1.9349 0.8347 0.8347 0.8588 0.8588 0.5330 0.5330 0.3879 0.3879
0.1219 0.2837 0.2470 0.2470 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.17789686
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404055.63681524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.29601424
PAW double counting = 62116.03793068 -60494.97163020
entropy T*S EENTRO = -0.01490241
eigenvalues EBANDS = -2512.09808146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.93265052 eV
energy without entropy = -397.91774811 energy(sigma->0) = -397.92768305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.1674924E+01 (-0.3270899E-01)
number of electron 674.0000010 magnetization 35.5905248
augmentation part 200.4654478 magnetization 23.5375685
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.657833 electrons x Angstroem
Tr[quadrupol] -14413.529565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012660 eV
added-field ion interaction 40.908827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71119E+00 rms(broyden)= 0.71118E+00
rms(prec ) = 0.81080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7762
2.9494 1.9676 1.1082 1.1082 0.7525 0.7525 0.6729 0.6729 0.5315 0.5315
0.1219 0.3242 0.2698 0.2491 0.1945 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.54845914
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404036.68501685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.04962936
PAW double counting = 62081.22063697 -60460.16673035
entropy T*S EENTRO = -0.01489617
eigenvalues EBANDS = -2535.83659413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.60757502 eV
energy without entropy = -399.59267885 energy(sigma->0) = -399.60260963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12896
total energy-change (2. order) :-0.3540519E+01 (-0.1722587E+00)
number of electron 674.0000010 magnetization 31.1462339
augmentation part 200.4650518 magnetization 20.5924537
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.761456 electrons x Angstroem
Tr[quadrupol] -14412.579020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016963 eV
added-field ion interaction 45.080922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73324E+00 rms(broyden)= 0.73323E+00
rms(prec ) = 0.82579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8352
3.6546 2.1809 1.3696 1.3696 0.7587 0.7587 0.7380 0.5557 0.5557 0.5092
0.1219 0.3761 0.3337 0.2730 0.2424 0.1939 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.71625160
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404012.19738807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.63224659
PAW double counting = 61972.66228826 -60350.99507263
entropy T*S EENTRO = -0.01448238
eigenvalues EBANDS = -2566.22887467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.14809429 eV
energy without entropy = -403.13361191 energy(sigma->0) = -403.14326683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12557
total energy-change (2. order) :-0.2864816E+01 (-0.1293921E+00)
number of electron 674.0000010 magnetization 26.1116524
augmentation part 200.3132383 magnetization 17.1305167
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.705267 electrons x Angstroem
Tr[quadrupol] -14412.357433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014552 eV
added-field ion interaction 29.128769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64018E+00 rms(broyden)= 0.64017E+00
rms(prec ) = 0.71594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9443
5.5491 2.2285 1.5295 1.5295 0.7820 0.7820 0.8093 0.5638 0.5638 0.5541
0.3972 0.3972 0.1219 0.2833 0.2628 0.2458 0.1942 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.76650976
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404019.26749309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.59519472
PAW double counting = 61838.49410941 -60215.56576684
entropy T*S EENTRO = -0.01385847
eigenvalues EBANDS = -2545.29854317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.01291068 eV
energy without entropy = -405.99905221 energy(sigma->0) = -406.00829119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12779
total energy-change (2. order) :-0.2982299E+01 (-0.1337916E+00)
number of electron 674.0000010 magnetization 23.0119411
augmentation part 200.1428839 magnetization 16.1675793
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.532691 electrons x Angstroem
Tr[quadrupol] -14413.996750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008302 eV
added-field ion interaction 23.590451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62460E+00 rms(broyden)= 0.62459E+00
rms(prec ) = 0.68348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9681
6.5020 2.2772 1.5862 1.5862 0.7919 0.7919 0.7817 0.5684 0.5684 0.5851
0.4041 0.4041 0.1219 0.2940 0.2620 0.2553 0.2174 0.1938 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.23444206
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404046.62299550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.24201266
PAW double counting = 61723.01438237 -60099.29431229
entropy T*S EENTRO = -0.02502379
eigenvalues EBANDS = -2513.82065179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.99520926 eV
energy without entropy = -408.97018548 energy(sigma->0) = -408.98686800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11534
total energy-change (2. order) :-0.1188588E+01 (-0.3838773E-01)
number of electron 674.0000010 magnetization 22.6769469
augmentation part 200.0816507 magnetization 17.2035317
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.396996 electrons x Angstroem
Tr[quadrupol] -14415.213384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004611 eV
added-field ion interaction 15.212151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57413E+00 rms(broyden)= 0.57412E+00
rms(prec ) = 0.61184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9333
6.6228 2.2920 1.6063 1.6063 0.7936 0.7936 0.7647 0.5685 0.5685 0.5914
0.3980 0.3980 0.1219 0.2872 0.2578 0.2578 0.2007 0.2007 0.1900 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.85983314
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404067.69200876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21740461
PAW double counting = 61654.51612397 -60030.45643441
entropy T*S EENTRO = -0.02750032
eigenvalues EBANDS = -2484.87815217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18379693 eV
energy without entropy = -410.15629661 energy(sigma->0) = -410.17463016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10799
total energy-change (2. order) :-0.3118978E+00 (-0.2316825E-02)
number of electron 674.0000010 magnetization 22.5701577
augmentation part 200.0721280 magnetization 17.2669561
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.370855 electrons x Angstroem
Tr[quadrupol] -14415.416375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004024 eV
added-field ion interaction 13.103980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57221E+00 rms(broyden)= 0.57221E+00
rms(prec ) = 0.61129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8966
6.5683 2.2832 1.6007 1.6007 0.7935 0.7935 0.7656 0.5682 0.5682 0.5957
0.4036 0.4036 0.1219 0.2884 0.2633 0.2633 0.2191 0.2088 0.1928 0.1778
0.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.75224893
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404071.09026594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.92046027
PAW double counting = 61648.39040272 -60024.30664982
entropy T*S EENTRO = -0.02713938
eigenvalues EBANDS = -2479.41168853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49569475 eV
energy without entropy = -410.46855537 energy(sigma->0) = -410.48664829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10962
total energy-change (2. order) :-0.3221165E-01 (-0.5473027E-03)
number of electron 674.0000010 magnetization 22.7116214
augmentation part 200.0704360 magnetization 17.4617502
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.364799 electrons x Angstroem
Tr[quadrupol] -14415.479984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003893 eV
added-field ion interaction 12.889987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57234E+00 rms(broyden)= 0.57234E+00
rms(prec ) = 0.61107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8830
6.4775 2.2794 1.5927 1.5927 0.7951 0.7951 0.5553 0.7698 0.5688 0.5688
0.5856 0.4064 0.4064 0.1219 0.2871 0.2871 0.2804 0.2505 0.2505 0.1945
0.2017 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.53838640
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404072.08078242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89150145
PAW double counting = 61646.19259345 -60022.09704007
entropy T*S EENTRO = -0.02711350
eigenvalues EBANDS = -2478.22238871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52790640 eV
energy without entropy = -410.50079290 energy(sigma->0) = -410.51886857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) : 0.2547085E-01 (-0.9822452E-04)
number of electron 674.0000010 magnetization 27.5415343
augmentation part 200.0732195 magnetization 22.2096626
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.370003 electrons x Angstroem
Tr[quadrupol] -14415.403875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004005 eV
added-field ion interaction 13.073856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56979E+00 rms(broyden)= 0.56979E+00
rms(prec ) = 0.60885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9716
6.1236 3.0842 2.2406 1.5339 1.5339 0.8084 0.8084 0.8141 0.6102 0.6102
0.5363 0.5363 0.5697 0.3923 0.3923 0.1219 0.3035 0.2678 0.2584 0.2412
0.1941 0.2025 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.72214336
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404070.96948836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.92003575
PAW double counting = 61647.71908000 -60023.63050689
entropy T*S EENTRO = -0.02725105
eigenvalues EBANDS = -2479.51338536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50243555 eV
energy without entropy = -410.47518450 energy(sigma->0) = -410.49335186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17480
total energy-change (2. order) : 0.8107723E+00 (-0.2518973E-01)
number of electron 674.0000010 magnetization 29.8246972
augmentation part 200.1483898 magnetization 21.8163919
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.546483 electrons x Angstroem
Tr[quadrupol] -14413.261639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008737 eV
added-field ion interaction 22.570709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51093E+00 rms(broyden)= 0.51091E+00
rms(prec ) = 0.53458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0093
6.1632 4.4725 2.2727 1.5258 1.5258 0.8135 0.8135 0.7493 0.6335 0.6335
0.6050 0.5385 0.5385 0.4304 0.4304 0.1219 0.3145 0.3145 0.2691 0.2557
0.2427 0.1942 0.2024 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.21426458
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404039.91976109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88857656
PAW double counting = 61698.07605051 -60074.22772110
entropy T*S EENTRO = -0.01745238
eigenvalues EBANDS = -2519.98255732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.69166323 eV
energy without entropy = -409.67421085 energy(sigma->0) = -409.68584577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15874
total energy-change (2. order) : 0.6826157E-01 (-0.5646532E-02)
number of electron 674.0000010 magnetization 31.5229897
augmentation part 200.1524753 magnetization 22.5355561
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.611217 electrons x Angstroem
Tr[quadrupol] -14412.586401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010929 eV
added-field ion interaction 27.068005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50962E+00 rms(broyden)= 0.50962E+00
rms(prec ) = 0.52180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
6.1352 5.4661 2.3048 1.5270 1.5270 0.8189 0.8189 0.6530 0.6530 0.6721
0.6721 0.5668 0.5668 0.4491 0.4491 0.1219 0.3204 0.3204 0.2682 0.2602
0.2427 0.2024 0.1942 0.1638 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.70936769
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404030.45508751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11739145
PAW double counting = 61710.25106828 -60086.33823354
entropy T*S EENTRO = -0.01124222
eigenvalues EBANDS = -2534.17360281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62340166 eV
energy without entropy = -409.61215943 energy(sigma->0) = -409.61965425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14083
total energy-change (2. order) : 0.8829834E-01 (-0.1795462E-02)
number of electron 674.0000010 magnetization 25.4494810
augmentation part 200.1531331 magnetization 15.9495689
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.653198 electrons x Angstroem
Tr[quadrupol] -14411.965700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012482 eV
added-field ion interaction 28.927155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53757E+00 rms(broyden)= 0.53757E+00
rms(prec ) = 0.54601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
6.8463 2.2589 1.9355 1.9355 1.5299 1.5299 0.8109 0.8109 0.7556 0.7036
0.7036 0.5571 0.5571 0.5079 0.4841 0.4841 0.1219 0.3705 0.3112 0.2690
0.2561 0.2425 0.2024 0.1943 0.1926 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.56696499
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404022.34927212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33455241
PAW double counting = 61716.89006698 -60092.91253041
entropy T*S EENTRO = -0.01180357
eigenvalues EBANDS = -2544.33001859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.53510331 eV
energy without entropy = -409.52329974 energy(sigma->0) = -409.53116879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17210
total energy-change (2. order) :-0.1054873E+01 (-0.1971083E-01)
number of electron 674.0000010 magnetization 14.6713625
augmentation part 200.1007135 magnetization 7.4590108
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.447751 electrons x Angstroem
Tr[quadrupol] -14414.731175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005865 eV
added-field ion interaction 17.156983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47878E+00 rms(broyden)= 0.47877E+00
rms(prec ) = 0.48457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
8.8751 2.7142 2.7142 2.2183 1.5368 1.5368 0.8064 0.8064 0.8373 0.8373
0.5692 0.5692 0.6357 0.5373 0.5140 0.5140 0.1219 0.3606 0.3606 0.2995
0.2698 0.2527 0.2420 0.2024 0.1941 0.1629 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.80341004
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404064.09942447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99789061
PAW double counting = 61669.03994272 -60044.97611608
entropy T*S EENTRO = -0.02330387
eigenvalues EBANDS = -2490.60931233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58997638 eV
energy without entropy = -410.56667251 energy(sigma->0) = -410.58220843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17872
total energy-change (2. order) :-0.1428892E+01 (-0.6074574E-01)
number of electron 674.0000010 magnetization 7.9990804
augmentation part 199.9576331 magnetization 5.7237649
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.042294 electrons x Angstroem
Tr[quadrupol] -14420.321937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 1.368255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53948E+00 rms(broyden)= 0.53944E+00
rms(prec ) = 0.55336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
10.6299 3.1254 3.1254 2.1992 1.4894 1.4894 0.8035 0.8035 0.9107 0.9107
0.6382 0.6382 0.5721 0.5721 0.4674 0.4674 0.4026 0.4026 0.1219 0.3061
0.2710 0.2489 0.2489 0.2406 0.2025 0.1942 0.1629 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02049487
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404142.61817815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49558480
PAW double counting = 61582.54357032 -59958.44934411
entropy T*S EENTRO = -0.00043133
eigenvalues EBANDS = -2396.28750163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.01886823 eV
energy without entropy = -412.01843690 energy(sigma->0) = -412.01872445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17224
total energy-change (2. order) :-0.1570738E+01 (-0.1803481E-01)
number of electron 674.0000010 magnetization 3.3165378
augmentation part 199.9787547 magnetization 2.1057686
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.144557 electrons x Angstroem
Tr[quadrupol] -14422.797817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000611 eV
added-field ion interaction -2.951324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37197E+00 rms(broyden)= 0.37196E+00
rms(prec ) = 0.38595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
12.2387 3.1317 3.1317 2.1599 1.4654 1.4654 0.9307 0.9307 0.7999 0.7999
0.5863 0.5863 0.6341 0.6341 0.5132 0.4449 0.4449 0.4301 0.1219 0.3140
0.3140 0.3021 0.2723 0.2503 0.2429 0.2024 0.1941 0.1629 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70035760
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404168.26345120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89570069
PAW double counting = 61536.33945705 -59912.52475623
entropy T*S EENTRO = 0.01521185
eigenvalues EBANDS = -2366.02906275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58960598 eV
energy without entropy = -413.60481783 energy(sigma->0) = -413.59467660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16731
total energy-change (2. order) :-0.6171216E+00 (-0.1176031E-01)
number of electron 674.0000010 magnetization 3.1542924
augmentation part 200.0314044 magnetization 2.8496997
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.275043 electrons x Angstroem
Tr[quadrupol] -14424.788227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002213 eV
added-field ion interaction -5.615361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38525E+00 rms(broyden)= 0.38524E+00
rms(prec ) = 0.41554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
12.9874 3.0297 3.0297 2.0955 1.5315 1.5315 1.0210 1.0210 0.7988 0.7988
0.7410 0.6303 0.6303 0.5810 0.5810 0.5131 0.5131 0.3921 0.3921 0.1219
0.3305 0.3016 0.2707 0.2519 0.2426 0.2165 0.2025 0.1941 0.1629 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.03471870
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404185.75061695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25970691
PAW double counting = 61527.83650393 -59904.50541224
entropy T*S EENTRO = 0.00075233
eigenvalues EBANDS = -2345.35931723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.20672755 eV
energy without entropy = -414.20747987 energy(sigma->0) = -414.20697832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15608
total energy-change (2. order) :-0.1192731E+00 (-0.3975700E-02)
number of electron 674.0000010 magnetization 5.6190107
augmentation part 200.0326897 magnetization 5.4228343
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.321059 electrons x Angstroem
Tr[quadrupol] -14425.356558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003016 eV
added-field ion interaction -6.554845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33966E+00 rms(broyden)= 0.33966E+00
rms(prec ) = 0.38169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
13.8255 3.1849 3.1849 1.9535 1.7297 1.7297 1.1293 1.1293 0.8037 0.8037
0.7993 0.7993 0.7165 0.5595 0.5595 0.5040 0.5040 0.4101 0.4101 0.3966
0.1219 0.3071 0.2719 0.2560 0.2560 0.2418 0.2025 0.1942 0.1629 0.1853
0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.09443179
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404191.65241754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13192333
PAW double counting = 61562.21227453 -59939.24929674
entropy T*S EENTRO = 0.00159832
eigenvalues EBANDS = -2338.14145130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32600062 eV
energy without entropy = -414.32759894 energy(sigma->0) = -414.32653340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15913
total energy-change (2. order) :-0.5521123E+00 (-0.6289727E-02)
number of electron 674.0000010 magnetization 3.9267506
augmentation part 200.0216171 magnetization 3.1905916
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.334431 electrons x Angstroem
Tr[quadrupol] -14425.078535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003272 eV
added-field ion interaction -6.827852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29417E+00 rms(broyden)= 0.29417E+00
rms(prec ) = 0.33397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
17.5008 3.0463 3.0463 1.9297 1.9297 1.5918 1.1399 1.1399 1.0221 1.0221
0.8050 0.8050 0.5718 0.5718 0.6098 0.4877 0.4877 0.4701 0.4701 0.4069
0.1219 0.3404 0.3052 0.2649 0.2649 0.2434 0.2468 0.2024 0.1941 0.1849
0.1629 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.82116832
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404186.43846582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54448509
PAW double counting = 61627.51737693 -60005.06879762
entropy T*S EENTRO = 0.00383510
eigenvalues EBANDS = -2342.53465189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87811287 eV
energy without entropy = -414.88194797 energy(sigma->0) = -414.87939124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15464
total energy-change (2. order) :-0.2068657E+00 (-0.3993266E-02)
number of electron 674.0000010 magnetization 1.1332925
augmentation part 200.0616631 magnetization 0.6687854
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.444219 electrons x Angstroem
Tr[quadrupol] -14425.643520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005773 eV
added-field ion interaction -23.648596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25860E+00 rms(broyden)= 0.25859E+00
rms(prec ) = 0.29271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
20.6875 2.8395 2.8395 2.1652 2.1652 1.4620 1.3077 1.3077 0.9717 0.9717
0.8034 0.8034 0.5922 0.5922 0.5949 0.5307 0.5307 0.5136 0.5136 0.3924
0.3924 0.1219 0.3094 0.2924 0.2699 0.2531 0.2425 0.2446 0.2024 0.1941
0.1849 0.1629 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.99792385
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404189.39086727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22473509
PAW double counting = 61624.76773182 -60002.79343189
entropy T*S EENTRO = 0.00118766
eigenvalues EBANDS = -2322.16919484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08497857 eV
energy without entropy = -415.08616623 energy(sigma->0) = -415.08537446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15315
total energy-change (2. order) : 0.8157878E-02 (-0.3272378E-02)
number of electron 674.0000010 magnetization 1.0184591
augmentation part 200.0917219 magnetization 1.1320224
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.521556 electrons x Angstroem
Tr[quadrupol] -14426.285629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007958 eV
added-field ion interaction -35.546414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24662E+00 rms(broyden)= 0.24662E+00
rms(prec ) = 0.28850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
21.3900 2.8585 2.8585 2.2508 2.2508 1.4689 1.4028 1.4028 1.0004 1.0004
0.8019 0.8019 0.6361 0.6361 0.5698 0.5698 0.5833 0.5020 0.5020 0.4022
0.4022 0.1219 0.3197 0.3058 0.2715 0.2564 0.2564 0.2416 0.2330 0.2024
0.1941 0.1849 0.1629 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.09791994
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404195.02619091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13678322
PAW double counting = 61599.57986645 -59977.78921841
entropy T*S EENTRO = 0.00056966
eigenvalues EBANDS = -2304.35348766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07682070 eV
energy without entropy = -415.07739035 energy(sigma->0) = -415.07701058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13200
total energy-change (2. order) :-0.1501338E+00 (-0.1055956E-02)
number of electron 674.0000010 magnetization 1.3652121
augmentation part 200.0946169 magnetization 1.4523533
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.508724 electrons x Angstroem
Tr[quadrupol] -14425.959820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007571 eV
added-field ion interaction -37.707526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20342E+00 rms(broyden)= 0.20342E+00
rms(prec ) = 0.23898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
21.4899 2.8708 2.8708 2.2778 2.2778 1.4669 1.4669 1.4727 1.0075 1.0075
0.8018 0.8018 0.6787 0.6787 0.5635 0.5635 0.5669 0.4955 0.4955 0.4051
0.4051 0.1219 0.3219 0.3219 0.2975 0.2628 0.2628 0.2440 0.2440 0.2024
0.1941 0.1848 0.1951 0.1629 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.93719568
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404187.61804341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91399992
PAW double counting = 61611.42476345 -59989.78311240
entropy T*S EENTRO = 0.00045551
eigenvalues EBANDS = -2309.37915021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22695445 eV
energy without entropy = -415.22740996 energy(sigma->0) = -415.22710629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11989
total energy-change (2. order) :-0.2080394E+00 (-0.5399688E-03)
number of electron 674.0000010 magnetization 1.1107947
augmentation part 200.0918753 magnetization 1.0941062
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.490897 electrons x Angstroem
Tr[quadrupol] -14425.662744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007050 eV
added-field ion interaction -36.386166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15834E+00 rms(broyden)= 0.15834E+00
rms(prec ) = 0.18601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
22.2794 2.7910 2.7910 2.3685 2.3685 1.4864 1.4864 1.5181 1.0431 1.0431
0.8032 0.8032 0.8013 0.8013 0.5651 0.5651 0.5073 0.5073 0.4931 0.4931
0.4801 0.3980 0.1219 0.3600 0.3060 0.2722 0.2722 0.2516 0.2428 0.2410
0.2024 0.1941 0.1849 0.1629 0.1676 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.25907645
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404180.02988535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65874965
PAW double counting = 61624.83032508 -60003.27765350
entropy T*S EENTRO = -0.00040082
eigenvalues EBANDS = -2318.15214240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43499389 eV
energy without entropy = -415.43459307 energy(sigma->0) = -415.43486028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11992
total energy-change (2. order) :-0.1371177E+00 (-0.5439830E-03)
number of electron 674.0000010 magnetization 0.5207503
augmentation part 200.0924059 magnetization 0.5393594
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.486023 electrons x Angstroem
Tr[quadrupol] -14425.474758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006911 eV
added-field ion interaction -36.024872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13395E+00 rms(broyden)= 0.13395E+00
rms(prec ) = 0.15567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
22.7659 2.7728 2.7728 2.3773 2.3773 1.7667 1.3549 1.3549 1.0543 1.0543
1.0087 1.0087 0.8044 0.8044 0.5749 0.5749 0.5426 0.5426 0.5045 0.5045
0.4874 0.3947 0.3947 0.1219 0.3127 0.3044 0.2710 0.2668 0.2531 0.2412
0.2393 0.2024 0.1941 0.1849 0.1669 0.1629 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.62050948
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404171.40480823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45568724
PAW double counting = 61634.02505167 -60012.55591705
entropy T*S EENTRO = -0.00074930
eigenvalues EBANDS = -2326.98882238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57211156 eV
energy without entropy = -415.57136226 energy(sigma->0) = -415.57186180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12662
total energy-change (2. order) :-0.8797419E-01 (-0.8059411E-03)
number of electron 674.0000010 magnetization 1.2088671
augmentation part 200.1060312 magnetization 1.3289101
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.478217 electrons x Angstroem
Tr[quadrupol] -14425.232951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006691 eV
added-field ion interaction -34.019494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11036E+00 rms(broyden)= 0.11036E+00
rms(prec ) = 0.12667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
22.3167 2.7998 2.7998 2.6999 2.3600 2.3600 1.3864 1.3864 1.1512 1.1512
1.0093 1.0093 0.8032 0.8032 0.6416 0.6416 0.5722 0.5722 0.5011 0.5011
0.5224 0.4113 0.4113 0.1219 0.3441 0.3104 0.3035 0.2673 0.2673 0.2521
0.2423 0.2382 0.2024 0.1941 0.1849 0.1669 0.1629 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.62610777
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404156.37471453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26620165
PAW double counting = 61638.98666883 -60017.59826189
entropy T*S EENTRO = -0.00095663
eigenvalues EBANDS = -2343.84206796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66008575 eV
energy without entropy = -415.65912912 energy(sigma->0) = -415.65976687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13852
total energy-change (2. order) :-0.1668822E+00 (-0.1628796E-02)
number of electron 674.0000010 magnetization 1.4570686
augmentation part 200.1315753 magnetization 1.3851382
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.394092 electrons x Angstroem
Tr[quadrupol] -14424.066354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004544 eV
added-field ion interaction -24.507472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69634E-01 rms(broyden)= 0.69628E-01
rms(prec ) = 0.77064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
22.4482 2.7950 2.7950 2.7437 2.6953 2.6953 1.4577 1.4577 1.0978 1.0978
1.0146 1.0146 0.8028 0.8028 0.6873 0.6873 0.5695 0.5695 0.5059 0.5059
0.5283 0.4286 0.4286 0.4210 0.1219 0.3316 0.3071 0.2960 0.2683 0.2654
0.2525 0.2421 0.2377 0.2024 0.1941 0.1849 0.1669 0.1629 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.14027722
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404120.36008554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96982187
PAW double counting = 61658.34040983 -60037.04738448
entropy T*S EENTRO = -0.00200858
eigenvalues EBANDS = -2389.14493529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82696796 eV
energy without entropy = -415.82495938 energy(sigma->0) = -415.82629844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12666
total energy-change (2. order) :-0.8907088E-01 (-0.7878627E-03)
number of electron 674.0000010 magnetization 1.3861517
augmentation part 200.1525815 magnetization 1.2237452
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.324853 electrons x Angstroem
Tr[quadrupol] -14423.263164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003087 eV
added-field ion interaction -14.386265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61554E-01 rms(broyden)= 0.61550E-01
rms(prec ) = 0.65852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
22.5880 3.1313 3.1313 2.7989 2.7989 2.2703 1.5121 1.5121 1.0227 1.0227
1.0881 1.0881 0.8029 0.8029 0.7747 0.7747 0.5695 0.5695 0.5523 0.5523
0.5036 0.5036 0.4110 0.4110 0.1219 0.3446 0.3446 0.3063 0.2914 0.2688
0.2630 0.2525 0.2421 0.2381 0.2024 0.1941 0.1849 0.1669 0.1629 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.26294011
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404092.92268944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79819609
PAW double counting = 61670.11944881 -60048.88773046
entropy T*S EENTRO = -0.00167812
eigenvalues EBANDS = -2426.56146282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91603884 eV
energy without entropy = -415.91436072 energy(sigma->0) = -415.91547947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11680
total energy-change (2. order) :-0.9101705E-01 (-0.3885853E-03)
number of electron 674.0000010 magnetization 1.3800949
augmentation part 200.1702002 magnetization 1.1980569
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.270025 electrons x Angstroem
Tr[quadrupol] -14422.367036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002133 eV
added-field ion interaction -11.958174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52041E-01 rms(broyden)= 0.52038E-01
rms(prec ) = 0.55208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
22.4318 4.1578 2.7853 2.7853 3.0219 2.1228 1.5198 1.5198 1.2787 1.2787
1.0328 1.0328 0.8031 0.8031 0.8749 0.8749 0.5708 0.5708 0.6076 0.6076
0.5019 0.5019 0.4503 0.4184 0.4184 0.1219 0.3589 0.3125 0.3022 0.2689
0.2689 0.2574 0.2532 0.2421 0.2377 0.2024 0.1941 0.1849 0.1669 0.1629
0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.69198571
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404072.04071972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65330176
PAW double counting = 61676.83127354 -60055.65361642
entropy T*S EENTRO = -0.00135702
eigenvalues EBANDS = -2449.76486076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00705589 eV
energy without entropy = -416.00569887 energy(sigma->0) = -416.00660355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12687
total energy-change (2. order) :-0.9738946E-01 (-0.7867878E-03)
number of electron 674.0000010 magnetization 1.0411100
augmentation part 200.1959186 magnetization 0.8129381
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.184877 electrons x Angstroem
Tr[quadrupol] -14421.025403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001000 eV
added-field ion interaction -5.980918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49101E-01 rms(broyden)= 0.49097E-01
rms(prec ) = 0.51035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
22.6530 5.9043 2.7970 2.7970 2.6039 2.1943 2.1943 1.4121 1.3106 1.3106
1.0074 1.0074 0.8030 0.8030 0.9032 0.9032 0.6522 0.6522 0.5703 0.5703
0.5029 0.5029 0.5338 0.4119 0.4119 0.4036 0.1219 0.3318 0.3035 0.3035
0.2676 0.2676 0.2520 0.2509 0.2422 0.2377 0.2024 0.1941 0.1849 0.1669
0.1629 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.67037508
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404039.67723964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48328517
PAW double counting = 61686.51091505 -60065.41129532
entropy T*S EENTRO = -0.00097268
eigenvalues EBANDS = -2487.95645002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10444536 eV
energy without entropy = -416.10347268 energy(sigma->0) = -416.10412113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12328
total energy-change (2. order) :-0.7025138E-01 (-0.6511926E-03)
number of electron 674.0000010 magnetization 0.4977027
augmentation part 200.2155117 magnetization 0.3095596
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.119560 electrons x Angstroem
Tr[quadrupol] -14419.777524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction -3.154428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43841E-01 rms(broyden)= 0.43838E-01
rms(prec ) = 0.46421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
23.3105 6.7987 2.8234 2.8234 2.7776 2.2521 2.2521 1.3557 1.3557 1.3302
1.0080 1.0080 0.8030 0.8030 0.9620 0.8639 0.8639 0.5704 0.5704 0.5729
0.5729 0.5029 0.5029 0.5203 0.4114 0.4114 0.1219 0.3432 0.3432 0.3055
0.2972 0.1941 0.2024 0.2682 0.2660 0.2525 0.2377 0.2422 0.2453 0.1849
0.1669 0.1629 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.49744591
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404011.67591935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35456872
PAW double counting = 61693.37784080 -60072.34167808
entropy T*S EENTRO = -0.00100588
eigenvalues EBANDS = -2518.66288586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17469674 eV
energy without entropy = -416.17369086 energy(sigma->0) = -416.17436145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11117
total energy-change (2. order) :-0.5624574E-01 (-0.2225399E-03)
number of electron 674.0000010 magnetization -0.0251940
augmentation part 200.2188808 magnetization -0.1038092
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.111430 electrons x Angstroem
Tr[quadrupol] -14419.089706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction -7.926904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32180E-01 rms(broyden)= 0.32179E-01
rms(prec ) = 0.34843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
23.6944 7.6618 2.8314 2.8314 2.8848 2.3269 2.3269 1.3885 1.3885 1.2427
1.2427 1.0144 1.0144 0.8030 0.8030 0.8949 0.8949 0.5709 0.5709 0.6082
0.6082 0.5769 0.5028 0.5028 0.4169 0.4169 0.1219 0.3826 0.3494 0.3139
0.3034 0.2876 0.1941 0.2024 0.2684 0.2654 0.2526 0.2377 0.2423 0.2440
0.1849 0.1669 0.1629 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.72502538
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404003.59320810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27951227
PAW double counting = 61694.29748057 -60073.28467361
entropy T*S EENTRO = -0.00147050
eigenvalues EBANDS = -2521.93054550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23094248 eV
energy without entropy = -416.22947199 energy(sigma->0) = -416.23045232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.5827953E-01 (-0.2575770E-03)
number of electron 674.0000010 magnetization -0.3312940
augmentation part 200.2160921 magnetization -0.3026682
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.090693 electrons x Angstroem
Tr[quadrupol] -14418.899834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction -4.286958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33218E-01 rms(broyden)= 0.33217E-01
rms(prec ) = 0.38596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
23.9381 5.4731 2.8016 2.8016 2.8899 1.6615 1.6447 1.6447 1.1771 1.1771
0.9661 0.9661 0.9300 0.9300 0.7042 0.7042 0.6189 0.6189 0.4866 0.4866
0.4806 0.4806 0.1211 0.3743 0.3704 0.1669 0.1631 0.1631 0.1849 0.1929
0.2018 0.3128 0.3037 0.2889 0.2703 0.2641 0.2518 0.2368 0.2410 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36509367
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -403997.18870346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21005160
PAW double counting = 61696.62919788 -60075.63641241
entropy T*S EENTRO = -0.00152292
eigenvalues EBANDS = -2531.94386339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28922201 eV
energy without entropy = -416.28769910 energy(sigma->0) = -416.28871437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11837
total energy-change (2. order) : 0.1103077E-01 (-0.3265093E-03)
number of electron 674.0000010 magnetization -0.1570828
augmentation part 200.1946170 magnetization -0.0452592
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.141913 electrons x Angstroem
Tr[quadrupol] -14419.434961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000589 eV
added-field ion interaction -5.437833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27771E-01 rms(broyden)= 0.27768E-01
rms(prec ) = 0.29977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
23.8204 6.7499 2.8265 2.8265 2.9873 1.9461 1.6897 1.6897 1.1738 1.1738
0.9658 0.9658 0.9848 0.9848 0.7134 0.7134 0.6246 0.6246 0.4859 0.4859
0.4882 0.4882 0.3934 0.3874 0.1273 0.3312 0.3140 0.1668 0.1633 0.1630
0.1848 0.1927 0.2017 0.2932 0.2932 0.2670 0.2653 0.2519 0.2368 0.2412
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.21387025
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404011.92889118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27222408
PAW double counting = 61681.69589648 -60060.55631267
entropy T*S EENTRO = -0.00124106
eigenvalues EBANDS = -2516.25067414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27819124 eV
energy without entropy = -416.27695018 energy(sigma->0) = -416.27777756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11185
total energy-change (2. order) :-0.4278649E-01 (-0.1740349E-03)
number of electron 674.0000010 magnetization -0.1487065
augmentation part 200.1881376 magnetization -0.0799776
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.135048 electrons x Angstroem
Tr[quadrupol] -14419.050592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction -4.771860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14975E-01 rms(broyden)= 0.14974E-01
rms(prec ) = 0.15590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
23.8999 7.9604 3.1205 2.8265 2.8265 1.9160 1.8318 1.8318 1.2310 1.2310
0.9677 0.9677 0.9711 0.9711 0.6715 0.6715 0.6446 0.6446 0.4905 0.4905
0.5540 0.5046 0.5046 0.1265 0.3861 0.3655 0.1668 0.1630 0.1632 0.1849
0.1928 0.2017 0.3130 0.3130 0.2919 0.2919 0.2677 0.2655 0.2513 0.2368
0.2410 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.87989856
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404006.53932769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23384104
PAW double counting = 61684.60957555 -60063.45579799
entropy T*S EENTRO = -0.00128531
eigenvalues EBANDS = -2522.32481891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32097774 eV
energy without entropy = -416.31969243 energy(sigma->0) = -416.32054930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.3803246E-01 (-0.7453361E-04)
number of electron 674.0000010 magnetization -0.1370470
augmentation part 200.1849308 magnetization -0.0808817
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.136173 electrons x Angstroem
Tr[quadrupol] -14418.909568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000542 eV
added-field ion interaction -4.405318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12623E-01 rms(broyden)= 0.12623E-01
rms(prec ) = 0.14222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
23.9857 8.6250 3.1494 2.8223 2.8223 1.9195 1.9195 1.9171 1.2683 1.2683
0.9690 0.9690 0.9524 0.9524 0.7111 0.7111 0.6164 0.6164 0.5986 0.5986
0.4883 0.4883 0.4881 0.4631 0.1286 0.3804 0.3661 0.1668 0.1630 0.1633
0.1849 0.1926 0.2017 0.3135 0.3058 0.2880 0.2880 0.2601 0.2641 0.2525
0.2428 0.2409 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.24643184
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404004.56290490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19593882
PAW double counting = 61683.19136156 -60062.02165755
entropy T*S EENTRO = -0.00142773
eigenvalues EBANDS = -2524.68368924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35901020 eV
energy without entropy = -416.35758247 energy(sigma->0) = -416.35853429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) :-0.2779151E-01 (-0.2937502E-04)
number of electron 674.0000010 magnetization -0.1024465
augmentation part 200.1848926 magnetization -0.0561044
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.138558 electrons x Angstroem
Tr[quadrupol] -14418.846100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000562 eV
added-field ion interaction -4.482485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11746E-01 rms(broyden)= 0.11745E-01
rms(prec ) = 0.13907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
24.0088 9.3329 2.8192 2.8192 3.1494 1.9837 1.9837 2.0080 1.3101 1.3101
0.9641 0.9641 0.9267 0.9267 0.9024 0.9024 0.6825 0.6825 0.6137 0.6137
0.4877 0.4877 0.4820 0.4820 0.1324 0.3803 0.3803 0.1634 0.1630 0.1668
0.1849 0.1925 0.2017 0.3183 0.3103 0.2987 0.2909 0.2670 0.2605 0.2605
0.2368 0.2410 0.2432 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.16924610
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404003.88516592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16741357
PAW double counting = 61682.05883770 -60060.88646411
entropy T*S EENTRO = -0.00141480
eigenvalues EBANDS = -2525.28619125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38680171 eV
energy without entropy = -416.38538691 energy(sigma->0) = -416.38633011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11151
total energy-change (2. order) :-0.3970456E-01 (-0.3657483E-04)
number of electron 674.0000010 magnetization -0.0370330
augmentation part 200.1859755 magnetization -0.0057158
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.144011 electrons x Angstroem
Tr[quadrupol] -14418.537455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000607 eV
added-field ion interaction -9.814990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82787E-02 rms(broyden)= 0.82783E-02
rms(prec ) = 0.94282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
15.9489 7.1294 2.3336 2.3336 2.5779 2.1530 1.6831 1.6831 1.0993 1.0993
0.9509 0.9509 0.8694 0.8694 0.6621 0.6382 0.6382 0.5034 0.5034 0.5626
0.4321 0.3986 0.1327 0.3557 0.1628 0.1628 0.1671 0.1849 0.1989 0.2150
0.3273 0.3273 0.3193 0.3012 0.2851 0.2625 0.2367 0.2433 0.2524 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.83669583
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404003.91589482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12839098
PAW double counting = 61681.39189314 -60060.23160273
entropy T*S EENTRO = -0.00146903
eigenvalues EBANDS = -2519.91145664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42650627 eV
energy without entropy = -416.42503724 energy(sigma->0) = -416.42601660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10778
total energy-change (2. order) :-0.1080719E-01 (-0.1565437E-04)
number of electron 674.0000010 magnetization -0.0177292
augmentation part 200.1855935 magnetization -0.0030094
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.149776 electrons x Angstroem
Tr[quadrupol] -14418.422108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000656 eV
added-field ion interaction -12.442288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59912E-02 rms(broyden)= 0.59908E-02
rms(prec ) = 0.76673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
16.0219 7.3834 2.3611 2.3611 2.6742 2.4252 1.9768 1.7124 1.1071 1.1071
0.9530 0.9530 0.8126 0.8126 0.7719 0.6684 0.6207 0.6207 0.5026 0.5026
0.1338 0.4310 0.4049 0.4049 0.1628 0.1628 0.1673 0.1849 0.3528 0.1991
0.2149 0.3013 0.3298 0.3274 0.3223 0.2847 0.2625 0.2524 0.2463 0.2430
0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.20934822
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404004.89756584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12443388
PAW double counting = 61681.74699551 -60060.59397642
entropy T*S EENTRO = -0.00144018
eigenvalues EBANDS = -2516.30204566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43731346 eV
energy without entropy = -416.43587329 energy(sigma->0) = -416.43683341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9462
total energy-change (2. order) :-0.8266959E-02 (-0.9825010E-05)
number of electron 674.0000010 magnetization -0.0162874
augmentation part 200.1850391 magnetization -0.0085492
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.156264 electrons x Angstroem
Tr[quadrupol] -14418.399613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000714 eV
added-field ion interaction -13.913716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39915E-02 rms(broyden)= 0.39911E-02
rms(prec ) = 0.52336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
15.8948 7.7646 3.0405 2.4164 2.4164 2.5138 2.0208 1.6760 0.9514 0.9514
1.1157 1.1157 0.9200 0.9200 0.9155 0.6651 0.6230 0.6230 0.5008 0.5008
0.5718 0.4313 0.4032 0.1334 0.3629 0.1628 0.1628 0.1671 0.1849 0.1989
0.2148 0.3431 0.3302 0.3169 0.3069 0.3057 0.2843 0.2624 0.2523 0.2365
0.2432 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.73786176
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404006.11192939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12039899
PAW double counting = 61681.42386654 -60060.27424770
entropy T*S EENTRO = -0.00145862
eigenvalues EBANDS = -2513.61700901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44558042 eV
energy without entropy = -416.44412180 energy(sigma->0) = -416.44509422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8901
total energy-change (2. order) :-0.3700054E-02 (-0.7272979E-05)
number of electron 674.0000010 magnetization 0.0069343
augmentation part 200.1847097 magnetization 0.0132958
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.160985 electrons x Angstroem
Tr[quadrupol] -14418.435182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000758 eV
added-field ion interaction -14.334083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29307E-02 rms(broyden)= 0.29302E-02
rms(prec ) = 0.31725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
15.7761 8.6111 3.2412 2.4109 2.4109 2.4651 2.0216 1.7427 1.4629 1.0625
1.0625 0.9529 0.9529 0.8734 0.8734 0.6603 0.6379 0.6379 0.6175 0.4971
0.4971 0.4767 0.1055 0.4197 0.3875 0.3581 0.3367 0.3367 0.1616 0.1632
0.1667 0.1849 0.1990 0.2149 0.3128 0.3008 0.2852 0.2830 0.2623 0.2524
0.2366 0.2433 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.31745164
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404007.27421535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12030583
PAW double counting = 61680.78092649 -60059.62918391
entropy T*S EENTRO = -0.00145573
eigenvalues EBANDS = -2512.04004646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44928048 eV
energy without entropy = -416.44782475 energy(sigma->0) = -416.44879523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8418
total energy-change (2. order) :-0.1989123E-02 (-0.5550253E-05)
number of electron 674.0000010 magnetization 0.0065855
augmentation part 200.1841989 magnetization 0.0073468
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.164447 electrons x Angstroem
Tr[quadrupol] -14418.508389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000791 eV
added-field ion interaction -13.661070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17414E-02 rms(broyden)= 0.17410E-02
rms(prec ) = 0.19229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
15.7697 9.6189 3.3835 2.4454 2.4454 2.4531 2.0415 1.9361 1.5490 1.0819
1.0819 0.9561 0.9561 0.8631 0.8631 0.7807 0.6884 0.6254 0.6010 0.6010
0.5000 0.5000 0.0994 0.4260 0.3940 0.3743 0.3456 0.3311 0.3311 0.1614
0.1632 0.1667 0.1848 0.3127 0.3012 0.1991 0.2148 0.2836 0.2655 0.2623
0.2524 0.2368 0.2458 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.99043182
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404008.18646610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12163442
PAW double counting = 61680.29707571 -60059.14029148
entropy T*S EENTRO = -0.00149099
eigenvalues EBANDS = -2511.80909999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45126960 eV
energy without entropy = -416.44977861 energy(sigma->0) = -416.45077261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7509
total energy-change (2. order) :-0.1038009E-02 (-0.2587571E-05)
number of electron 674.0000010 magnetization 0.0063975
augmentation part 200.1842713 magnetization 0.0065300
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.167048 electrons x Angstroem
Tr[quadrupol] -14418.573516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000816 eV
added-field ion interaction -12.880280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15541E-02 rms(broyden)= 0.15538E-02
rms(prec ) = 0.19491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
12.7553 8.6883 3.4338 2.6021 1.9328 1.9328 2.1113 1.8045 1.4872 0.8835
0.8835 0.9871 0.9871 0.7680 0.5254 0.5254 0.6395 0.6292 0.6292 0.5685
0.0886 0.4542 0.4264 0.3745 0.3622 0.3428 0.1667 0.1629 0.1621 0.1849
0.2129 0.3114 0.3011 0.2824 0.2664 0.2590 0.2525 0.2376 0.2427 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.77119604
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404008.68597131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12171240
PAW double counting = 61679.99418168 -60058.83578117
entropy T*S EENTRO = -0.00148729
eigenvalues EBANDS = -2512.09309497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45230761 eV
energy without entropy = -416.45082032 energy(sigma->0) = -416.45181185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7159
total energy-change (2. order) :-0.7691686E-03 (-0.1828073E-05)
number of electron 674.0000010 magnetization 0.0134772
augmentation part 200.1846490 magnetization 0.0129687
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.168940 electrons x Angstroem
Tr[quadrupol] -14418.638341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000835 eV
added-field ion interaction -12.018087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13131E-02 rms(broyden)= 0.13128E-02
rms(prec ) = 0.17791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
12.7870 9.0191 3.5247 2.6048 1.9269 1.9269 2.3323 1.9801 1.5127 1.0587
1.0587 0.8620 0.8620 0.8290 0.6692 0.6692 0.5171 0.5171 0.6340 0.5684
0.5684 0.0887 0.4414 0.3771 0.3771 0.1629 0.1621 0.1668 0.1849 0.3498
0.2122 0.3140 0.3140 0.2992 0.2816 0.2664 0.2591 0.2370 0.2467 0.2438
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.63337006
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404009.04747929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12143589
PAW double counting = 61679.83478885 -60058.67623177
entropy T*S EENTRO = -0.00147929
eigenvalues EBANDS = -2512.59441824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45307678 eV
energy without entropy = -416.45159749 energy(sigma->0) = -416.45258368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6957
total energy-change (2. order) :-0.5786669E-03 (-0.1410392E-05)
number of electron 674.0000010 magnetization 0.0071104
augmentation part 200.1848465 magnetization 0.0045648
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.170125 electrons x Angstroem
Tr[quadrupol] -14418.675028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000847 eV
added-field ion interaction -11.594759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12799E-02 rms(broyden)= 0.12796E-02
rms(prec ) = 0.16145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
13.0769 9.0758 3.7743 2.6427 2.5178 1.9300 1.9300 2.0217 1.5357 1.1374
1.1374 0.8534 0.8534 0.8459 0.6798 0.6798 0.5226 0.5226 0.6335 0.5768
0.5768 0.0884 0.4521 0.3803 0.3795 0.3504 0.1620 0.1629 0.1668 0.1849
0.2128 0.3239 0.3131 0.3098 0.2890 0.2799 0.2646 0.2587 0.2361 0.2470
0.2437 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.05668706
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404009.35607167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12140687
PAW double counting = 61679.78620112 -60058.62673198
entropy T*S EENTRO = -0.00147963
eigenvalues EBANDS = -2512.71060422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45365545 eV
energy without entropy = -416.45217582 energy(sigma->0) = -416.45316224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5855
total energy-change (2. order) :-0.2842281E-03 (-0.6263546E-06)
number of electron 674.0000010 magnetization -0.0040613
augmentation part 200.1851279 magnetization -0.0056115
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.171311 electrons x Angstroem
Tr[quadrupol] -14418.718874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000859 eV
added-field ion interaction -11.164476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88673E-03 rms(broyden)= 0.88630E-03
rms(prec ) = 0.10732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
13.2547 8.7927 3.8332 2.7768 2.5859 1.9257 1.9257 2.0133 1.5287 1.1783
1.1783 0.8791 0.8791 0.9102 0.7427 0.7427 0.5305 0.5305 0.6401 0.5925
0.5925 0.4982 0.0868 0.4071 0.3803 0.3803 0.3502 0.1618 0.1630 0.1668
0.1849 0.3249 0.3118 0.2128 0.2062 0.2949 0.2811 0.2660 0.2588 0.2387
0.2480 0.2438 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.48695817
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404009.73121218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12146336
PAW double counting = 61679.66805166 -60058.50830066
entropy T*S EENTRO = -0.00147962
eigenvalues EBANDS = -2512.76635742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45393967 eV
energy without entropy = -416.45246006 energy(sigma->0) = -416.45344647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5897
total energy-change (2. order) :-0.1727862E-03 (-0.3046775E-06)
number of electron 674.0000010 magnetization -0.0061779
augmentation part 200.1850112 magnetization -0.0052899
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.172248 electrons x Angstroem
Tr[quadrupol] -14418.732813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000868 eV
added-field ion interaction -11.225561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50589E-03 rms(broyden)= 0.50514E-03
rms(prec ) = 0.63458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
13.4544 8.8415 3.9674 2.8300 2.6211 1.9154 1.9154 1.8273 1.8273 1.4871
0.8808 0.8808 0.9858 0.9858 0.8095 0.8095 0.5274 0.5274 0.6453 0.6049
0.6049 0.5520 0.4599 0.0877 0.3834 0.3834 0.3586 0.3508 0.1619 0.1629
0.1667 0.1848 0.1910 0.2128 0.3213 0.3113 0.2914 0.2809 0.2655 0.2588
0.2384 0.2478 0.2438 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.42586335
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404010.04448470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12176610
PAW double counting = 61679.70238731 -60058.54296886
entropy T*S EENTRO = -0.00147936
eigenvalues EBANDS = -2512.39213331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45411246 eV
energy without entropy = -416.45263310 energy(sigma->0) = -416.45361934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4198
total energy-change (2. order) :-0.1644107E-03 (-0.1561444E-06)
number of electron 674.0000010 magnetization -0.0007041
augmentation part 200.1849039 magnetization 0.0005629
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.173247 electrons x Angstroem
Tr[quadrupol] -14418.748641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000878 eV
added-field ion interaction -11.290677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41164E-03 rms(broyden)= 0.41073E-03
rms(prec ) = 0.45848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
10.6545 3.9264 3.0866 2.6152 2.6152 2.0463 2.0463 1.6592 1.6592 1.1310
0.9559 0.9559 0.7817 0.7817 0.7618 0.7339 0.6056 0.6056 0.5607 0.5051
0.5051 0.0831 0.4095 0.1636 0.1675 0.1675 0.1851 0.1851 0.3822 0.3671
0.3443 0.3152 0.3070 0.2801 0.2831 0.2610 0.2387 0.2464 0.2421 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.36073789
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404010.41883501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12224548
PAW double counting = 61679.75549634 -60058.59652982
entropy T*S EENTRO = -0.00148015
eigenvalues EBANDS = -2511.95284860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45427687 eV
energy without entropy = -416.45279672 energy(sigma->0) = -416.45378349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4130
total energy-change (2. order) :-0.1076984E-03 (-0.1308682E-06)
number of electron 674.0000010 magnetization 0.0033817
augmentation part 200.1847549 magnetization 0.0034653
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.173814 electrons x Angstroem
Tr[quadrupol] -14418.757636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000884 eV
added-field ion interaction -11.327594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21620E-03 rms(broyden)= 0.21448E-03
rms(prec ) = 0.25735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
10.7780 4.0504 3.0831 2.7011 2.7011 2.0815 2.0815 1.7077 1.7077 1.1383
1.0465 1.0465 0.7950 0.7950 0.7547 0.7547 0.5016 0.5016 0.6293 0.6022
0.5616 0.4838 0.0779 0.3868 0.3868 0.3686 0.3418 0.1637 0.1662 0.1662
0.1841 0.1841 0.3119 0.2988 0.2803 0.2842 0.2614 0.2384 0.2466 0.2424
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.32381447
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404010.66596794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12267246
PAW double counting = 61679.78985933 -60058.63078741
entropy T*S EENTRO = -0.00148052
eigenvalues EBANDS = -2511.66943199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45438457 eV
energy without entropy = -416.45290405 energy(sigma->0) = -416.45389106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3972
total energy-change (2. order) :-0.6254715E-04 (-0.1121545E-06)
number of electron 674.0000010 magnetization 0.0003649
augmentation part 200.1846932 magnetization -0.0004115
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.174284 electrons x Angstroem
Tr[quadrupol] -14418.764867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000889 eV
added-field ion interaction -11.358242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27588E-03 rms(broyden)= 0.27454E-03
rms(prec ) = 0.30870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
11.1603 4.0502 3.0906 2.8567 2.8567 2.0711 2.0711 1.8591 1.6749 1.1397
1.1397 0.7796 0.7796 0.9192 0.9192 0.7267 0.7267 0.5150 0.5150 0.6108
0.6108 0.5621 0.0758 0.4285 0.3883 0.3669 0.3717 0.3363 0.1635 0.1672
0.1672 0.1841 0.1841 0.3091 0.2934 0.2801 0.2624 0.2578 0.2384 0.2384
0.2448 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.29316210
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404010.85370808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12291708
PAW double counting = 61679.77555899 -60058.61645808
entropy T*S EENTRO = -0.00148198
eigenvalues EBANDS = -2511.45137416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45444712 eV
energy without entropy = -416.45296514 energy(sigma->0) = -416.45395312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4092
total energy-change (2. order) :-0.4263967E-04 (-0.1000570E-06)
number of electron 674.0000010 magnetization 0.0006466
augmentation part 200.1847439 magnetization 0.0005445
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.173340 electrons x Angstroem
Tr[quadrupol] -14419.111027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000879 eV
added-field ion interaction -4.573318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96314E-03 rms(broyden)= 0.96272E-03
rms(prec ) = 0.14050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
11.1782 4.0468 3.1206 2.8596 2.8596 2.2896 2.2896 1.8818 1.6685 1.0836
1.0836 1.1380 0.7806 0.7806 0.9457 0.7375 0.7375 0.6163 0.6163 0.6023
0.5098 0.5098 0.0250 0.4490 0.4490 0.3746 0.3719 0.3528 0.3338 0.1635
0.1670 0.1670 0.1840 0.1840 0.3059 0.2895 0.2788 0.2313 0.2612 0.2519
0.2448 0.2429 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.07809576
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404010.94389110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12286357
PAW double counting = 61679.71228181 -60058.55318648
entropy T*S EENTRO = -0.00147872
eigenvalues EBANDS = -2518.14611160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45448976 eV
energy without entropy = -416.45301103 energy(sigma->0) = -416.45399685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2722
total energy-change (2. order) :-0.5143542E-05 (-0.2000017E-07)
number of electron 674.0000010 magnetization 0.0006466
augmentation part 200.1847439 magnetization 0.0005445
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.173194 electrons x Angstroem
Tr[quadrupol] -14419.270217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000878 eV
added-field ion interaction -1.468991 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18242425
Ewald energy TEWEN = 354085.32630369
-Hartree energ DENC = -404010.96660501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12281901
PAW double counting = 61679.67248451 -60058.51327865
entropy T*S EENTRO = -0.00147903
eigenvalues EBANDS = -2521.22779697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45449490 eV
energy without entropy = -416.45301587 energy(sigma->0) = -416.45400189
--------------------------------------------------------------------------------------------------------
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 -73.8289 2 -73.8183 3 -73.8241 4 -73.8290 5 -73.8331
6 -73.8346 7 -73.8302 8 -73.8382 9 -73.8344 10 -73.8174
11 -73.8246 12 -73.8178 13 -73.8329 14 -73.8256 15 -73.8276
16 -73.8223 17 -74.3349 18 -74.3565 19 -74.3423 20 -74.3419
21 -74.3340 22 -74.3580 23 -74.3420 24 -74.3688 25 -74.3511
26 -74.3471 27 -74.3456 28 -74.3387 29 -74.3566 30 -74.3456
31 -74.3521 32 -74.3623 33 -74.3838 34 -74.3427 35 -74.3743
36 -74.3415 37 -74.3363 38 -74.3235 39 -74.3393 40 -74.3355
41 -74.3546 42 -74.3575 43 -74.3541 44 -74.3558 45 -74.3338
46 -74.3471 47 -74.3713 48 -74.3379 49 -73.8800 50 -73.7899
51 -73.8654 52 -73.8217 53 -73.8835 54 -73.7997 55 -73.8415
56 -73.8316 57 -73.8275 58 -73.8186 59 -73.8178 60 -73.8466
61 -73.8416 62 -73.8593 63 -73.8126 64 -73.8200 65 -39.9255
66 -40.2854 67 -39.7061 68 -40.1541 69 -77.0905 70 -76.3310
71 -76.2811 72 -76.5474 73 -95.0725
E-fermi : -0.1733 XC(G=0): -5.1542 alpha+bet : -5.3860
Fermi energy: -0.1733264641
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6725 1.00000
2 -21.4992 1.00000
3 -20.8258 1.00000
4 -20.5066 1.00000
5 -10.9818 1.00000
6 -10.1967 1.00000
7 -9.7850 1.00000
8 -8.7363 1.00000
9 -8.4170 1.00000
10 -7.9579 1.00000
11 -7.9549 1.00000
12 -7.9534 1.00000
13 -7.9455 1.00000
14 -7.9413 1.00000
15 -7.9390 1.00000
16 -7.3067 1.00000
17 -7.2594 1.00000
18 -7.0228 1.00000
19 -7.0213 1.00000
20 -7.0181 1.00000
21 -6.8909 1.00000
22 -6.8774 1.00000
23 -6.8769 1.00000
24 -6.8743 1.00000
25 -6.8677 1.00000
26 -6.8590 1.00000
27 -6.8529 1.00000
28 -6.8462 1.00000
29 -6.8453 1.00000
30 -6.8147 1.00000
31 -6.6735 1.00000
32 -6.5640 1.00000
33 -6.4213 1.00000
34 -6.4163 1.00000
35 -6.4122 1.00000
36 -6.1572 1.00000
37 -6.1303 1.00000
38 -6.1235 1.00000
39 -6.1171 1.00000
40 -6.1091 1.00000
41 -6.1034 1.00000
42 -6.1021 1.00000
43 -6.1002 1.00000
44 -6.0993 1.00000
45 -6.0981 1.00000
46 -6.0947 1.00000
47 -6.0930 1.00000
48 -6.0915 1.00000
49 -6.0891 1.00000
50 -6.0869 1.00000
51 -6.0342 1.00000
52 -6.0015 1.00000
53 -5.9965 1.00000
54 -5.9700 1.00000
55 -5.9487 1.00000
56 -5.9467 1.00000
57 -5.9440 1.00000
58 -5.9430 1.00000
59 -5.9403 1.00000
60 -5.9012 1.00000
61 -5.7656 1.00000
62 -5.7451 1.00000
63 -5.7427 1.00000
64 -5.7410 1.00000
65 -5.7369 1.00000
66 -5.7322 1.00000
67 -5.6333 1.00000
68 -5.6257 1.00000
69 -5.6210 1.00000
70 -5.6190 1.00000
71 -5.6162 1.00000
72 -5.6134 1.00000
73 -5.2954 1.00000
74 -5.2751 1.00000
75 -5.2743 1.00000
76 -5.2707 1.00000
77 -5.2688 1.00000
78 -5.2661 1.00000
79 -5.2090 1.00000
80 -5.1787 1.00000
81 -5.1746 1.00000
82 -5.1354 1.00000
83 -5.1255 1.00000
84 -5.1161 1.00000
85 -5.1109 1.00000
86 -5.1036 1.00000
87 -5.0976 1.00000
88 -5.0807 1.00000
89 -5.0719 1.00000
90 -5.0673 1.00000
91 -5.0665 1.00000
92 -5.0611 1.00000
93 -5.0585 1.00000
94 -4.9961 1.00000
95 -4.7040 1.00000
96 -4.6778 1.00000
97 -4.6599 1.00000
98 -4.6565 1.00000
99 -4.6499 1.00000
100 -4.6415 1.00000
101 -4.6164 1.00000
102 -4.6095 1.00000
103 -4.6071 1.00000
104 -4.6044 1.00000
105 -4.5997 1.00000
106 -4.5973 1.00000
107 -4.5966 1.00000
108 -4.5930 1.00000
109 -4.5912 1.00000
110 -4.5893 1.00000
111 -4.5789 1.00000
112 -4.5677 1.00000
113 -4.4803 1.00000
114 -4.4698 1.00000
115 -4.4645 1.00000
116 -4.4619 1.00000
117 -4.4584 1.00000
118 -4.4573 1.00000
119 -4.3521 1.00000
120 -4.2106 1.00000
121 -4.1825 1.00000
122 -4.1756 1.00000
123 -4.1715 1.00000
124 -4.1573 1.00000
125 -4.1550 1.00000
126 -4.1496 1.00000
127 -4.1439 1.00000
128 -4.0936 1.00000
129 -4.0762 1.00000
130 -4.0741 1.00000
131 -4.0686 1.00000
132 -4.0321 1.00000
133 -4.0258 1.00000
134 -4.0194 1.00000
135 -4.0149 1.00000
136 -4.0050 1.00000
137 -3.9966 1.00000
138 -3.9953 1.00000
139 -3.8808 1.00000
140 -3.8681 1.00000
141 -3.8662 1.00000
142 -3.8603 1.00000
143 -3.8561 1.00000
144 -3.8512 1.00000
145 -3.8477 1.00000
146 -3.8406 1.00000
147 -3.8237 1.00000
148 -3.7409 1.00000
149 -3.7395 1.00000
150 -3.7067 1.00000
151 -3.6376 1.00000
152 -3.6358 1.00000
153 -3.6311 1.00000
154 -3.6196 1.00000
155 -3.6174 1.00000
156 -3.6046 1.00000
157 -3.5598 1.00000
158 -3.5571 1.00000
159 -3.5509 1.00000
160 -3.4478 1.00000
161 -3.3855 1.00000
162 -3.3788 1.00000
163 -3.3753 1.00000
164 -3.3747 1.00000
165 -3.3673 1.00000
166 -3.3591 1.00000
167 -3.2797 1.00000
168 -3.2763 1.00000
169 -3.2734 1.00000
170 -3.2697 1.00000
171 -3.2660 1.00000
172 -3.2544 1.00000
173 -3.2453 1.00000
174 -3.2283 1.00000
175 -3.2164 1.00000
176 -3.2120 1.00000
177 -3.2049 1.00000
178 -3.1954 1.00000
179 -3.1894 1.00000
180 -3.1844 1.00000
181 -3.1781 1.00000
182 -3.1762 1.00000
183 -3.1745 1.00000
184 -3.1730 1.00000
185 -3.1665 1.00000
186 -3.1640 1.00000
187 -3.1608 1.00000
188 -3.1599 1.00000
189 -3.1574 1.00000
190 -3.1552 1.00000
191 -3.1513 1.00000
192 -3.1445 1.00000
193 -3.1367 1.00000
194 -3.1048 1.00000
195 -3.0477 1.00000
196 -3.0378 1.00000
197 -3.0337 1.00000
198 -3.0273 1.00000
199 -3.0238 1.00000
200 -3.0077 1.00000
201 -2.9946 1.00000
202 -2.9848 1.00000
203 -2.9787 1.00000
204 -2.9613 1.00000
205 -2.9565 1.00000
206 -2.9441 1.00000
207 -2.9072 1.00000
208 -2.8922 1.00000
209 -2.8875 1.00000
210 -2.8866 1.00000
211 -2.8762 1.00000
212 -2.8651 1.00000
213 -2.8566 1.00000
214 -2.8474 1.00000
215 -2.8402 1.00000
216 -2.8197 1.00000
217 -2.6708 1.00000
218 -2.5841 1.00000
219 -2.4981 1.00000
220 -2.4844 1.00000
221 -2.4775 1.00000
222 -2.4651 1.00000
223 -2.4626 1.00000
224 -2.4586 1.00000
225 -2.4146 1.00000
226 -2.4028 1.00000
227 -2.4018 1.00000
228 -2.3971 1.00000
229 -2.3915 1.00000
230 -2.3879 1.00000
231 -2.3491 1.00000
232 -2.3435 1.00000
233 -2.3401 1.00000
234 -2.2919 1.00000
235 -2.2770 1.00000
236 -2.2542 1.00000
237 -2.2122 1.00000
238 -2.2059 1.00000
239 -2.2033 1.00000
240 -2.1939 1.00000
241 -2.1864 1.00000
242 -2.1830 1.00000
243 -2.1113 1.00000
244 -2.1066 1.00000
245 -2.1019 1.00000
246 -2.0969 1.00000
247 -2.0562 1.00000
248 -2.0014 1.00000
249 -1.8437 1.00000
250 -1.8260 1.00000
251 -1.8110 1.00000
252 -1.8030 1.00000
253 -1.8009 1.00000
254 -1.7965 1.00000
255 -1.7662 1.00000
256 -1.7526 1.00000
257 -1.7350 1.00000
258 -1.7252 1.00000
259 -1.7236 1.00000
260 -1.7169 1.00000
261 -1.7161 1.00000
262 -1.7122 1.00000
263 -1.6951 1.00000
264 -1.6924 1.00000
265 -1.6874 1.00000
266 -1.6847 1.00000
267 -1.6781 1.00000
268 -1.6696 1.00000
269 -1.5323 1.00000
270 -1.5183 1.00000
271 -1.5075 1.00000
272 -1.5029 1.00000
273 -1.5008 1.00000
274 -1.4993 1.00000
275 -1.4689 1.00000
276 -1.4463 1.00000
277 -1.4444 1.00000
278 -1.4410 1.00000
279 -1.4256 1.00000
280 -1.4077 1.00000
281 -1.3986 1.00000
282 -1.3904 1.00000
283 -1.3870 1.00000
284 -1.3845 1.00000
285 -1.3653 1.00000
286 -1.3556 1.00000
287 -1.3138 1.00000
288 -1.2610 1.00000
289 -1.2479 1.00000
290 -1.2358 1.00000
291 -1.2343 1.00000
292 -1.2197 1.00000
293 -1.2175 1.00000
294 -1.2096 1.00000
295 -1.1234 1.00000
296 -1.1205 1.00000
297 -1.1167 1.00000
298 -0.9391 1.00000
299 -0.9327 1.00000
300 -0.9055 1.00000
301 -0.7175 1.00000
302 -0.7155 1.00000
303 -0.7115 1.00000
304 -0.7083 1.00000
305 -0.7059 1.00000
306 -0.7047 1.00000
307 -0.6462 1.00000
308 -0.6421 1.00000
309 -0.5617 1.00000
310 -0.5188 1.00000
311 -0.5094 1.00000
312 -0.5056 1.00000
313 -0.4989 1.00000
314 -0.4791 1.00000
315 -0.4629 1.00000
316 -0.3958 1.00000
317 -0.3757 1.00000
318 -0.3677 1.00000
319 -0.3052 1.00061
320 -0.3042 1.00067
321 -0.3033 1.00074
322 -0.1974 0.85978
323 -0.1885 0.74359
324 -0.1486 0.13267
325 -0.1468 0.11341
326 -0.1406 0.05669
327 -0.1362 0.02642
328 -0.1314 0.00065
329 -0.1272 -0.01516
330 -0.1251 -0.02108
331 -0.1231 -0.02550
332 -0.1226 -0.02665
333 -0.1161 -0.03438
334 -0.1131 -0.03539
335 -0.1087 -0.03483
336 -0.0800 -0.01203
337 -0.0798 -0.01187
338 -0.0771 -0.01013
339 0.0691 -0.00000
340 0.0863 -0.00000
341 0.0910 -0.00000
342 0.0973 -0.00000
343 0.1014 -0.00000
344 0.1038 -0.00000
345 0.1041 -0.00000
346 0.1250 -0.00000
347 0.1269 -0.00000
348 0.1296 -0.00000
349 0.1322 -0.00000
350 0.1339 -0.00000
351 0.1367 -0.00000
352 0.1559 -0.00000
353 0.2145 -0.00000
354 0.4084 -0.00000
355 0.4091 -0.00000
356 0.4114 -0.00000
357 0.4363 -0.00000
358 0.4365 -0.00000
359 0.4389 -0.00000
360 0.5006 -0.00000
361 0.7653 -0.00000
362 0.7736 -0.00000
363 0.7926 -0.00000
364 0.9809 -0.00000
365 1.8863 0.00000
366 1.8884 0.00000
367 1.8890 0.00000
368 1.8911 0.00000
369 1.8922 0.00000
370 1.8956 0.00000
371 2.1455 0.00000
372 2.1854 0.00000
373 2.1935 0.00000
374 2.2060 0.00000
375 2.2237 0.00000
376 2.2308 0.00000
377 2.2492 0.00000
378 2.2891 0.00000
379 2.3476 0.00000
380 2.4152 0.00000
381 2.4305 0.00000
382 2.4309 0.00000
383 2.4350 0.00000
384 2.4655 0.00000
385 2.4845 0.00000
386 2.5613 0.00000
387 2.5675 0.00000
388 2.5736 0.00000
389 2.9020 0.00000
390 2.9123 0.00000
391 2.9198 0.00000
392 3.5058 0.00000
393 3.5299 0.00000
394 3.5506 0.00000
395 3.5545 0.00000
396 3.5834 0.00000
397 3.6236 0.00000
398 4.3517 0.00000
399 4.4258 0.00000
400 4.4916 0.00000
401 4.5173 0.00000
402 4.5702 0.00000
403 4.6144 0.00000
404 4.7461 0.00000
405 4.8408 0.00000
406 5.2125 0.00000
407 5.2629 0.00000
408 5.3434 0.00000
409 5.3903 0.00000
410 5.4166 0.00000
411 5.4340 0.00000
412 5.4541 0.00000
413 5.4876 0.00000
414 5.5084 0.00000
415 5.7681 0.00000
416 5.8562 0.00000
417 5.8667 0.00000
418 5.9082 0.00000
419 5.9370 0.00000
420 5.9725 0.00000
421 5.9954 0.00000
422 6.1454 0.00000
423 6.2829 0.00000
424 6.3108 0.00000
425 6.3912 0.00000
426 6.4205 0.00000
427 6.4406 0.00000
428 6.4680 0.00000
429 6.5177 0.00000
430 6.6173 0.00000
431 6.6739 0.00000
432 6.7563 0.00000
433 6.7904 0.00000
434 6.8034 0.00000
435 6.8301 0.00000
436 6.9222 0.00000
437 6.9484 0.00000
438 7.1306 0.00000
439 7.1428 0.00000
440 7.2012 0.00000
441 7.2147 0.00000
442 7.2436 0.00000
443 7.2901 0.00000
444 7.3204 0.00000
445 7.3474 0.00000
446 7.3968 0.00000
447 7.4397 0.00000
448 7.4970 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6724 1.00000
2 -21.4990 1.00000
3 -20.8257 1.00000
4 -20.5065 1.00000
5 -10.9817 1.00000
6 -10.1952 1.00000
7 -9.5429 1.00000
8 -8.8657 1.00000
9 -8.7353 1.00000
10 -8.2553 1.00000
11 -8.2535 1.00000
12 -8.1773 1.00000
13 -7.5407 1.00000
14 -7.3667 1.00000
15 -7.3647 1.00000
16 -7.2364 1.00000
17 -7.0652 1.00000
18 -7.0306 1.00000
19 -7.0289 1.00000
20 -7.0230 1.00000
21 -7.0137 1.00000
22 -6.8573 1.00000
23 -6.8505 1.00000
24 -6.8283 1.00000
25 -6.7921 1.00000
26 -6.6940 1.00000
27 -6.6897 1.00000
28 -6.6774 1.00000
29 -6.6521 1.00000
30 -6.6297 1.00000
31 -6.6252 1.00000
32 -6.5759 1.00000
33 -6.5214 1.00000
34 -6.5054 1.00000
35 -6.4813 1.00000
36 -6.4117 1.00000
37 -6.4070 1.00000
38 -6.3915 1.00000
39 -6.3046 1.00000
40 -6.2954 1.00000
41 -6.2897 1.00000
42 -6.2659 1.00000
43 -6.2612 1.00000
44 -6.1631 1.00000
45 -6.1489 1.00000
46 -6.1348 1.00000
47 -6.0941 1.00000
48 -6.0603 1.00000
49 -6.0433 1.00000
50 -6.0255 1.00000
51 -5.9816 1.00000
52 -5.9779 1.00000
53 -5.9482 1.00000
54 -5.9397 1.00000
55 -5.9175 1.00000
56 -5.9081 1.00000
57 -5.9006 1.00000
58 -5.8941 1.00000
59 -5.8920 1.00000
60 -5.8861 1.00000
61 -5.8750 1.00000
62 -5.8695 1.00000
63 -5.8622 1.00000
64 -5.8541 1.00000
65 -5.7810 1.00000
66 -5.7699 1.00000
67 -5.7177 1.00000
68 -5.7113 1.00000
69 -5.6496 1.00000
70 -5.6239 1.00000
71 -5.6110 1.00000
72 -5.5435 1.00000
73 -5.5332 1.00000
74 -5.5225 1.00000
75 -5.5180 1.00000
76 -5.4616 1.00000
77 -5.4593 1.00000
78 -5.3362 1.00000
79 -5.3304 1.00000
80 -5.2271 1.00000
81 -5.2192 1.00000
82 -5.1746 1.00000
83 -5.1581 1.00000
84 -5.1506 1.00000
85 -5.1094 1.00000
86 -5.0938 1.00000
87 -5.0489 1.00000
88 -5.0036 1.00000
89 -4.9926 1.00000
90 -4.9833 1.00000
91 -4.9733 1.00000
92 -4.9414 1.00000
93 -4.9370 1.00000
94 -4.9150 1.00000
95 -4.8942 1.00000
96 -4.8633 1.00000
97 -4.8159 1.00000
98 -4.8104 1.00000
99 -4.7572 1.00000
100 -4.7514 1.00000
101 -4.7101 1.00000
102 -4.7054 1.00000
103 -4.6935 1.00000
104 -4.6768 1.00000
105 -4.6677 1.00000
106 -4.6364 1.00000
107 -4.6288 1.00000
108 -4.5592 1.00000
109 -4.5581 1.00000
110 -4.5402 1.00000
111 -4.5111 1.00000
112 -4.4882 1.00000
113 -4.4852 1.00000
114 -4.4440 1.00000
115 -4.4354 1.00000
116 -4.4126 1.00000
117 -4.3533 1.00000
118 -4.2988 1.00000
119 -4.2903 1.00000
120 -4.2598 1.00000
121 -4.2522 1.00000
122 -4.2317 1.00000
123 -4.1862 1.00000
124 -4.1664 1.00000
125 -4.1032 1.00000
126 -4.0933 1.00000
127 -4.0895 1.00000
128 -4.0779 1.00000
129 -4.0596 1.00000
130 -4.0371 1.00000
131 -4.0004 1.00000
132 -3.9872 1.00000
133 -3.9833 1.00000
134 -3.9689 1.00000
135 -3.9633 1.00000
136 -3.9325 1.00000
137 -3.9192 1.00000
138 -3.9001 1.00000
139 -3.8886 1.00000
140 -3.8795 1.00000
141 -3.8651 1.00000
142 -3.8565 1.00000
143 -3.8322 1.00000
144 -3.8105 1.00000
145 -3.7759 1.00000
146 -3.7157 1.00000
147 -3.6963 1.00000
148 -3.6910 1.00000
149 -3.6763 1.00000
150 -3.6682 1.00000
151 -3.6630 1.00000
152 -3.6551 1.00000
153 -3.6368 1.00000
154 -3.6046 1.00000
155 -3.5998 1.00000
156 -3.5766 1.00000
157 -3.5568 1.00000
158 -3.5498 1.00000
159 -3.5417 1.00000
160 -3.5347 1.00000
161 -3.5056 1.00000
162 -3.4913 1.00000
163 -3.4645 1.00000
164 -3.4611 1.00000
165 -3.4583 1.00000
166 -3.4517 1.00000
167 -3.4218 1.00000
168 -3.4098 1.00000
169 -3.4026 1.00000
170 -3.3811 1.00000
171 -3.3651 1.00000
172 -3.3499 1.00000
173 -3.3405 1.00000
174 -3.3229 1.00000
175 -3.3126 1.00000
176 -3.3080 1.00000
177 -3.2896 1.00000
178 -3.2760 1.00000
179 -3.2735 1.00000
180 -3.2615 1.00000
181 -3.2368 1.00000
182 -3.2097 1.00000
183 -3.1832 1.00000
184 -3.1725 1.00000
185 -3.1616 1.00000
186 -3.1544 1.00000
187 -3.1383 1.00000
188 -3.1348 1.00000
189 -3.1227 1.00000
190 -3.1140 1.00000
191 -3.1086 1.00000
192 -3.1027 1.00000
193 -3.0953 1.00000
194 -3.0810 1.00000
195 -3.0783 1.00000
196 -3.0682 1.00000
197 -3.0516 1.00000
198 -3.0018 1.00000
199 -2.9869 1.00000
200 -2.9381 1.00000
201 -2.9148 1.00000
202 -2.8870 1.00000
203 -2.8727 1.00000
204 -2.8466 1.00000
205 -2.8239 1.00000
206 -2.8119 1.00000
207 -2.7965 1.00000
208 -2.7892 1.00000
209 -2.7674 1.00000
210 -2.7008 1.00000
211 -2.6939 1.00000
212 -2.6869 1.00000
213 -2.6785 1.00000
214 -2.6700 1.00000
215 -2.6570 1.00000
216 -2.5343 1.00000
217 -2.5184 1.00000
218 -2.5135 1.00000
219 -2.5047 1.00000
220 -2.4864 1.00000
221 -2.4635 1.00000
222 -2.3644 1.00000
223 -2.3547 1.00000
224 -2.3523 1.00000
225 -2.3467 1.00000
226 -2.3387 1.00000
227 -2.3336 1.00000
228 -2.3302 1.00000
229 -2.3185 1.00000
230 -2.3078 1.00000
231 -2.3027 1.00000
232 -2.2910 1.00000
233 -2.2811 1.00000
234 -2.2482 1.00000
235 -2.2384 1.00000
236 -2.2302 1.00000
237 -2.2203 1.00000
238 -2.1473 1.00000
239 -2.1436 1.00000
240 -2.1281 1.00000
241 -2.1178 1.00000
242 -2.0844 1.00000
243 -2.0718 1.00000
244 -2.0431 1.00000
245 -2.0030 1.00000
246 -1.9626 1.00000
247 -1.9395 1.00000
248 -1.9149 1.00000
249 -1.8935 1.00000
250 -1.8867 1.00000
251 -1.8709 1.00000
252 -1.8556 1.00000
253 -1.7803 1.00000
254 -1.7614 1.00000
255 -1.7575 1.00000
256 -1.7193 1.00000
257 -1.6873 1.00000
258 -1.6817 1.00000
259 -1.5887 1.00000
260 -1.5737 1.00000
261 -1.5655 1.00000
262 -1.5505 1.00000
263 -1.5428 1.00000
264 -1.5280 1.00000
265 -1.5199 1.00000
266 -1.4865 1.00000
267 -1.4749 1.00000
268 -1.4095 1.00000
269 -1.3827 1.00000
270 -1.3691 1.00000
271 -1.3619 1.00000
272 -1.3541 1.00000
273 -1.3454 1.00000
274 -1.3127 1.00000
275 -1.2940 1.00000
276 -1.2856 1.00000
277 -1.2770 1.00000
278 -1.2739 1.00000
279 -1.2679 1.00000
280 -1.2576 1.00000
281 -1.2383 1.00000
282 -1.2312 1.00000
283 -1.2107 1.00000
284 -1.1902 1.00000
285 -1.1788 1.00000
286 -1.1495 1.00000
287 -1.1487 1.00000
288 -1.1203 1.00000
289 -1.1063 1.00000
290 -1.0800 1.00000
291 -1.0680 1.00000
292 -1.0260 1.00000
293 -1.0129 1.00000
294 -1.0104 1.00000
295 -1.0038 1.00000
296 -0.9966 1.00000
297 -0.9643 1.00000
298 -0.8494 1.00000
299 -0.8455 1.00000
300 -0.8041 1.00000
301 -0.7921 1.00000
302 -0.7837 1.00000
303 -0.7802 1.00000
304 -0.7492 1.00000
305 -0.7353 1.00000
306 -0.7207 1.00000
307 -0.6798 1.00000
308 -0.6689 1.00000
309 -0.6503 1.00000
310 -0.6191 1.00000
311 -0.6063 1.00000
312 -0.5987 1.00000
313 -0.5857 1.00000
314 -0.5521 1.00000
315 -0.5400 1.00000
316 -0.5362 1.00000
317 -0.4934 1.00000
318 -0.4849 1.00000
319 -0.4761 1.00000
320 -0.4643 1.00000
321 -0.4266 1.00000
322 -0.4181 1.00000
323 -0.3864 1.00000
324 -0.3838 1.00000
325 -0.3667 1.00000
326 -0.3581 1.00000
327 -0.3499 1.00000
328 -0.3435 1.00001
329 -0.3357 1.00002
330 -0.3080 1.00047
331 -0.3035 1.00072
332 -0.2952 1.00152
333 -0.2923 1.00194
334 -0.2884 1.00268
335 -0.2734 1.00798
336 -0.2614 1.01597
337 -0.1830 0.66058
338 -0.1653 0.36622
339 -0.1610 0.29758
340 -0.1562 0.22840
341 -0.1114 -0.03543
342 -0.1034 -0.03182
343 -0.0977 -0.02707
344 -0.0908 -0.02076
345 -0.0880 -0.01826
346 -0.0793 -0.01154
347 -0.0588 -0.00281
348 -0.0562 -0.00227
349 0.0623 -0.00000
350 0.1004 -0.00000
351 0.1074 -0.00000
352 0.1308 -0.00000
353 0.1319 -0.00000
354 0.1605 -0.00000
355 0.1640 -0.00000
356 0.1752 -0.00000
357 0.3737 -0.00000
358 0.4809 -0.00000
359 0.4979 -0.00000
360 0.5027 -0.00000
361 0.6031 -0.00000
362 0.6393 -0.00000
363 0.6782 -0.00000
364 0.6912 -0.00000
365 0.7382 -0.00000
366 0.9806 -0.00000
367 1.3267 0.00000
368 1.4380 0.00000
369 1.4453 0.00000
370 1.5471 0.00000
371 1.6144 0.00000
372 1.7079 0.00000
373 1.7766 0.00000
374 1.8072 0.00000
375 1.8110 0.00000
376 1.9236 0.00000
377 1.9839 0.00000
378 2.1397 0.00000
379 2.1501 0.00000
380 2.3197 0.00000
381 2.3359 0.00000
382 2.7839 0.00000
383 2.8055 0.00000
384 2.8371 0.00000
385 2.8751 0.00000
386 3.0448 0.00000
387 3.1202 0.00000
388 3.3508 0.00000
389 3.3550 0.00000
390 3.3924 0.00000
391 3.4195 0.00000
392 3.8096 0.00000
393 3.8663 0.00000
394 4.0030 0.00000
395 4.0315 0.00000
396 4.0824 0.00000
397 4.1370 0.00000
398 4.1647 0.00000
399 4.2777 0.00000
400 4.3045 0.00000
401 4.5640 0.00000
402 4.9699 0.00000
403 5.0775 0.00000
404 5.0880 0.00000
405 5.2170 0.00000
406 5.2557 0.00000
407 5.3072 0.00000
408 5.3488 0.00000
409 5.4315 0.00000
410 5.4635 0.00000
411 5.5087 0.00000
412 5.5348 0.00000
413 5.5781 0.00000
414 5.7435 0.00000
415 5.7859 0.00000
416 5.8015 0.00000
417 5.8816 0.00000
418 5.8992 0.00000
419 5.9536 0.00000
420 5.9686 0.00000
421 6.0086 0.00000
422 6.0215 0.00000
423 6.0277 0.00000
424 6.0420 0.00000
425 6.1035 0.00000
426 6.1190 0.00000
427 6.1683 0.00000
428 6.3197 0.00000
429 6.3592 0.00000
430 6.4360 0.00000
431 6.5376 0.00000
432 6.5967 0.00000
433 6.6509 0.00000
434 6.6874 0.00000
435 6.7425 0.00000
436 6.7782 0.00000
437 6.8130 0.00000
438 6.8471 0.00000
439 6.8740 0.00000
440 6.8929 0.00000
441 6.9254 0.00000
442 6.9465 0.00000
443 6.9830 0.00000
444 7.0010 0.00000
445 7.0658 0.00000
446 7.1637 0.00000
447 7.2129 0.00000
448 7.3265 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6724 1.00000
2 -21.4991 1.00000
3 -20.8258 1.00000
4 -20.5066 1.00000
5 -10.9817 1.00000
6 -10.1952 1.00000
7 -9.5429 1.00000
8 -8.8649 1.00000
9 -8.7363 1.00000
10 -8.2558 1.00000
11 -8.2521 1.00000
12 -8.1777 1.00000
13 -7.5421 1.00000
14 -7.3668 1.00000
15 -7.3645 1.00000
16 -7.2370 1.00000
17 -7.0649 1.00000
18 -7.0307 1.00000
19 -7.0299 1.00000
20 -7.0180 1.00000
21 -7.0124 1.00000
22 -6.8535 1.00000
23 -6.8481 1.00000
24 -6.8375 1.00000
25 -6.7913 1.00000
26 -6.6940 1.00000
27 -6.6910 1.00000
28 -6.6805 1.00000
29 -6.6507 1.00000
30 -6.6284 1.00000
31 -6.6259 1.00000
32 -6.5787 1.00000
33 -6.5188 1.00000
34 -6.5034 1.00000
35 -6.4799 1.00000
36 -6.4105 1.00000
37 -6.4084 1.00000
38 -6.3906 1.00000
39 -6.3073 1.00000
40 -6.2944 1.00000
41 -6.2887 1.00000
42 -6.2648 1.00000
43 -6.2604 1.00000
44 -6.1691 1.00000
45 -6.1517 1.00000
46 -6.1393 1.00000
47 -6.1082 1.00000
48 -6.0481 1.00000
49 -6.0461 1.00000
50 -6.0055 1.00000
51 -5.9818 1.00000
52 -5.9735 1.00000
53 -5.9482 1.00000
54 -5.9459 1.00000
55 -5.9221 1.00000
56 -5.9148 1.00000
57 -5.9023 1.00000
58 -5.8935 1.00000
59 -5.8906 1.00000
60 -5.8801 1.00000
61 -5.8734 1.00000
62 -5.8670 1.00000
63 -5.8620 1.00000
64 -5.8409 1.00000
65 -5.7868 1.00000
66 -5.7781 1.00000
67 -5.7185 1.00000
68 -5.7126 1.00000
69 -5.6445 1.00000
70 -5.6240 1.00000
71 -5.6154 1.00000
72 -5.5415 1.00000
73 -5.5374 1.00000
74 -5.5224 1.00000
75 -5.5207 1.00000
76 -5.4621 1.00000
77 -5.4594 1.00000
78 -5.3396 1.00000
79 -5.3315 1.00000
80 -5.2420 1.00000
81 -5.2144 1.00000
82 -5.1650 1.00000
83 -5.1585 1.00000
84 -5.1457 1.00000
85 -5.1071 1.00000
86 -5.1007 1.00000
87 -5.0478 1.00000
88 -5.0053 1.00000
89 -4.9983 1.00000
90 -4.9833 1.00000
91 -4.9663 1.00000
92 -4.9390 1.00000
93 -4.9352 1.00000
94 -4.9096 1.00000
95 -4.8997 1.00000
96 -4.8620 1.00000
97 -4.8139 1.00000
98 -4.8097 1.00000
99 -4.7579 1.00000
100 -4.7504 1.00000
101 -4.7109 1.00000
102 -4.7074 1.00000
103 -4.6888 1.00000
104 -4.6758 1.00000
105 -4.6713 1.00000
106 -4.6372 1.00000
107 -4.6292 1.00000
108 -4.5586 1.00000
109 -4.5529 1.00000
110 -4.5305 1.00000
111 -4.5210 1.00000
112 -4.4989 1.00000
113 -4.4829 1.00000
114 -4.4389 1.00000
115 -4.4367 1.00000
116 -4.4129 1.00000
117 -4.3452 1.00000
118 -4.2989 1.00000
119 -4.2948 1.00000
120 -4.2709 1.00000
121 -4.2528 1.00000
122 -4.2293 1.00000
123 -4.1856 1.00000
124 -4.1634 1.00000
125 -4.1027 1.00000
126 -4.0954 1.00000
127 -4.0889 1.00000
128 -4.0695 1.00000
129 -4.0573 1.00000
130 -4.0420 1.00000
131 -4.0049 1.00000
132 -3.9903 1.00000
133 -3.9832 1.00000
134 -3.9686 1.00000
135 -3.9593 1.00000
136 -3.9363 1.00000
137 -3.9152 1.00000
138 -3.9042 1.00000
139 -3.8902 1.00000
140 -3.8765 1.00000
141 -3.8634 1.00000
142 -3.8509 1.00000
143 -3.8239 1.00000
144 -3.8000 1.00000
145 -3.7718 1.00000
146 -3.7263 1.00000
147 -3.6971 1.00000
148 -3.6876 1.00000
149 -3.6812 1.00000
150 -3.6727 1.00000
151 -3.6682 1.00000
152 -3.6598 1.00000
153 -3.6365 1.00000
154 -3.6030 1.00000
155 -3.6011 1.00000
156 -3.5753 1.00000
157 -3.5534 1.00000
158 -3.5481 1.00000
159 -3.5397 1.00000
160 -3.5324 1.00000
161 -3.5060 1.00000
162 -3.4794 1.00000
163 -3.4673 1.00000
164 -3.4619 1.00000
165 -3.4597 1.00000
166 -3.4456 1.00000
167 -3.4206 1.00000
168 -3.4074 1.00000
169 -3.4047 1.00000
170 -3.3814 1.00000
171 -3.3555 1.00000
172 -3.3493 1.00000
173 -3.3331 1.00000
174 -3.3161 1.00000
175 -3.3110 1.00000
176 -3.2985 1.00000
177 -3.2871 1.00000
178 -3.2820 1.00000
179 -3.2727 1.00000
180 -3.2642 1.00000
181 -3.2447 1.00000
182 -3.2078 1.00000
183 -3.1840 1.00000
184 -3.1757 1.00000
185 -3.1611 1.00000
186 -3.1553 1.00000
187 -3.1445 1.00000
188 -3.1312 1.00000
189 -3.1218 1.00000
190 -3.1171 1.00000
191 -3.1091 1.00000
192 -3.1041 1.00000
193 -3.1020 1.00000
194 -3.0849 1.00000
195 -3.0710 1.00000
196 -3.0661 1.00000
197 -3.0565 1.00000
198 -3.0164 1.00000
199 -3.0026 1.00000
200 -2.9283 1.00000
201 -2.9042 1.00000
202 -2.8888 1.00000
203 -2.8805 1.00000
204 -2.8600 1.00000
205 -2.8220 1.00000
206 -2.8123 1.00000
207 -2.7982 1.00000
208 -2.7908 1.00000
209 -2.7596 1.00000
210 -2.7455 1.00000
211 -2.6935 1.00000
212 -2.6886 1.00000
213 -2.6802 1.00000
214 -2.6608 1.00000
215 -2.6314 1.00000
216 -2.5347 1.00000
217 -2.5182 1.00000
218 -2.5141 1.00000
219 -2.5073 1.00000
220 -2.5030 1.00000
221 -2.4635 1.00000
222 -2.3600 1.00000
223 -2.3557 1.00000
224 -2.3506 1.00000
225 -2.3470 1.00000
226 -2.3398 1.00000
227 -2.3357 1.00000
228 -2.3319 1.00000
229 -2.3245 1.00000
230 -2.3095 1.00000
231 -2.3009 1.00000
232 -2.2894 1.00000
233 -2.2742 1.00000
234 -2.2445 1.00000
235 -2.2406 1.00000
236 -2.2298 1.00000
237 -2.2152 1.00000
238 -2.1464 1.00000
239 -2.1424 1.00000
240 -2.1291 1.00000
241 -2.1199 1.00000
242 -2.0822 1.00000
243 -2.0675 1.00000
244 -2.0341 1.00000
245 -1.9830 1.00000
246 -1.9623 1.00000
247 -1.9344 1.00000
248 -1.9253 1.00000
249 -1.9003 1.00000
250 -1.8801 1.00000
251 -1.8689 1.00000
252 -1.8594 1.00000
253 -1.7814 1.00000
254 -1.7674 1.00000
255 -1.7515 1.00000
256 -1.7429 1.00000
257 -1.6862 1.00000
258 -1.6797 1.00000
259 -1.5930 1.00000
260 -1.5758 1.00000
261 -1.5681 1.00000
262 -1.5525 1.00000
263 -1.5366 1.00000
264 -1.5293 1.00000
265 -1.5185 1.00000
266 -1.4869 1.00000
267 -1.4692 1.00000
268 -1.4013 1.00000
269 -1.3891 1.00000
270 -1.3647 1.00000
271 -1.3610 1.00000
272 -1.3504 1.00000
273 -1.3416 1.00000
274 -1.3108 1.00000
275 -1.3072 1.00000
276 -1.2837 1.00000
277 -1.2756 1.00000
278 -1.2738 1.00000
279 -1.2666 1.00000
280 -1.2598 1.00000
281 -1.2380 1.00000
282 -1.2310 1.00000
283 -1.2091 1.00000
284 -1.2056 1.00000
285 -1.1738 1.00000
286 -1.1552 1.00000
287 -1.1481 1.00000
288 -1.1187 1.00000
289 -1.1135 1.00000
290 -1.0780 1.00000
291 -1.0684 1.00000
292 -1.0226 1.00000
293 -1.0128 1.00000
294 -1.0106 1.00000
295 -1.0001 1.00000
296 -0.9927 1.00000
297 -0.9747 1.00000
298 -0.8511 1.00000
299 -0.8425 1.00000
300 -0.8042 1.00000
301 -0.7951 1.00000
302 -0.7849 1.00000
303 -0.7720 1.00000
304 -0.7407 1.00000
305 -0.7347 1.00000
306 -0.7226 1.00000
307 -0.6801 1.00000
308 -0.6696 1.00000
309 -0.6519 1.00000
310 -0.6096 1.00000
311 -0.6060 1.00000
312 -0.5959 1.00000
313 -0.5853 1.00000
314 -0.5530 1.00000
315 -0.5399 1.00000
316 -0.5358 1.00000
317 -0.4954 1.00000
318 -0.4813 1.00000
319 -0.4793 1.00000
320 -0.4635 1.00000
321 -0.4259 1.00000
322 -0.4168 1.00000
323 -0.3909 1.00000
324 -0.3845 1.00000
325 -0.3611 1.00000
326 -0.3595 1.00000
327 -0.3508 1.00000
328 -0.3437 1.00001
329 -0.3359 1.00002
330 -0.3082 1.00046
331 -0.3013 1.00089
332 -0.2971 1.00129
333 -0.2926 1.00190
334 -0.2818 1.00445
335 -0.2734 1.00797
336 -0.2628 1.01485
337 -0.1834 0.66667
338 -0.1666 0.38772
339 -0.1602 0.28643
340 -0.1565 0.23226
341 -0.1115 -0.03543
342 -0.1054 -0.03319
343 -0.0984 -0.02768
344 -0.0936 -0.02331
345 -0.0899 -0.01990
346 -0.0763 -0.00965
347 -0.0584 -0.00271
348 -0.0560 -0.00224
349 0.0746 -0.00000
350 0.0910 -0.00000
351 0.1021 -0.00000
352 0.1307 -0.00000
353 0.1356 -0.00000
354 0.1618 -0.00000
355 0.1666 -0.00000
356 0.1760 -0.00000
357 0.3693 -0.00000
358 0.4816 -0.00000
359 0.4983 -0.00000
360 0.5034 -0.00000
361 0.6135 -0.00000
362 0.6343 -0.00000
363 0.6824 -0.00000
364 0.6921 -0.00000
365 0.7476 -0.00000
366 0.9796 -0.00000
367 1.3270 0.00000
368 1.4372 0.00000
369 1.4398 0.00000
370 1.5424 0.00000
371 1.6179 0.00000
372 1.7277 0.00000
373 1.7512 0.00000
374 1.8062 0.00000
375 1.8076 0.00000
376 1.9489 0.00000
377 1.9823 0.00000
378 2.1345 0.00000
379 2.1463 0.00000
380 2.3157 0.00000
381 2.3282 0.00000
382 2.7856 0.00000
383 2.8151 0.00000
384 2.8299 0.00000
385 2.8696 0.00000
386 3.0366 0.00000
387 3.1209 0.00000
388 3.3525 0.00000
389 3.3548 0.00000
390 3.3817 0.00000
391 3.4168 0.00000
392 3.8346 0.00000
393 3.8396 0.00000
394 4.0042 0.00000
395 4.0228 0.00000
396 4.0917 0.00000
397 4.1358 0.00000
398 4.1536 0.00000
399 4.2927 0.00000
400 4.3009 0.00000
401 4.6360 0.00000
402 4.8792 0.00000
403 5.0794 0.00000
404 5.0892 0.00000
405 5.1677 0.00000
406 5.2471 0.00000
407 5.3071 0.00000
408 5.3469 0.00000
409 5.4261 0.00000
410 5.4565 0.00000
411 5.5078 0.00000
412 5.5503 0.00000
413 5.6042 0.00000
414 5.7631 0.00000
415 5.8005 0.00000
416 5.8320 0.00000
417 5.8944 0.00000
418 5.9181 0.00000
419 5.9742 0.00000
420 5.9896 0.00000
421 6.0212 0.00000
422 6.0230 0.00000
423 6.0271 0.00000
424 6.0450 0.00000
425 6.0988 0.00000
426 6.1360 0.00000
427 6.1952 0.00000
428 6.2570 0.00000
429 6.3552 0.00000
430 6.4202 0.00000
431 6.4558 0.00000
432 6.6128 0.00000
433 6.6597 0.00000
434 6.7144 0.00000
435 6.7649 0.00000
436 6.7997 0.00000
437 6.8078 0.00000
438 6.8382 0.00000
439 6.8765 0.00000
440 6.9004 0.00000
441 6.9169 0.00000
442 6.9466 0.00000
443 6.9857 0.00000
444 7.0434 0.00000
445 7.0827 0.00000
446 7.1481 0.00000
447 7.2239 0.00000
448 7.3027 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6724 1.00000
2 -21.4990 1.00000
3 -20.8257 1.00000
4 -20.5066 1.00000
5 -10.9817 1.00000
6 -10.1953 1.00000
7 -9.5431 1.00000
8 -8.8666 1.00000
9 -8.7344 1.00000
10 -8.2554 1.00000
11 -8.2529 1.00000
12 -8.1773 1.00000
13 -7.5411 1.00000
14 -7.3650 1.00000
15 -7.3640 1.00000
16 -7.2403 1.00000
17 -7.0642 1.00000
18 -7.0324 1.00000
19 -7.0294 1.00000
20 -7.0237 1.00000
21 -7.0131 1.00000
22 -6.8569 1.00000
23 -6.8481 1.00000
24 -6.8281 1.00000
25 -6.7923 1.00000
26 -6.6931 1.00000
27 -6.6920 1.00000
28 -6.6818 1.00000
29 -6.6513 1.00000
30 -6.6257 1.00000
31 -6.6251 1.00000
32 -6.5719 1.00000
33 -6.5187 1.00000
34 -6.5156 1.00000
35 -6.4792 1.00000
36 -6.4129 1.00000
37 -6.4108 1.00000
38 -6.3906 1.00000
39 -6.3015 1.00000
40 -6.2961 1.00000
41 -6.2917 1.00000
42 -6.2652 1.00000
43 -6.2585 1.00000
44 -6.1597 1.00000
45 -6.1528 1.00000
46 -6.1308 1.00000
47 -6.0863 1.00000
48 -6.0688 1.00000
49 -6.0399 1.00000
50 -6.0249 1.00000
51 -5.9788 1.00000
52 -5.9747 1.00000
53 -5.9494 1.00000
54 -5.9417 1.00000
55 -5.9206 1.00000
56 -5.9054 1.00000
57 -5.8970 1.00000
58 -5.8913 1.00000
59 -5.8885 1.00000
60 -5.8853 1.00000
61 -5.8723 1.00000
62 -5.8699 1.00000
63 -5.8653 1.00000
64 -5.8586 1.00000
65 -5.7848 1.00000
66 -5.7673 1.00000
67 -5.7196 1.00000
68 -5.7120 1.00000
69 -5.6469 1.00000
70 -5.6263 1.00000
71 -5.6167 1.00000
72 -5.5415 1.00000
73 -5.5363 1.00000
74 -5.5232 1.00000
75 -5.5172 1.00000
76 -5.4634 1.00000
77 -5.4611 1.00000
78 -5.3402 1.00000
79 -5.3283 1.00000
80 -5.2408 1.00000
81 -5.2142 1.00000
82 -5.1812 1.00000
83 -5.1594 1.00000
84 -5.1304 1.00000
85 -5.1036 1.00000
86 -5.1006 1.00000
87 -5.0566 1.00000
88 -5.0041 1.00000
89 -4.9944 1.00000
90 -4.9878 1.00000
91 -4.9601 1.00000
92 -4.9432 1.00000
93 -4.9274 1.00000
94 -4.9073 1.00000
95 -4.9028 1.00000
96 -4.8742 1.00000
97 -4.8184 1.00000
98 -4.8054 1.00000
99 -4.7596 1.00000
100 -4.7417 1.00000
101 -4.7081 1.00000
102 -4.7040 1.00000
103 -4.6893 1.00000
104 -4.6743 1.00000
105 -4.6682 1.00000
106 -4.6371 1.00000
107 -4.6322 1.00000
108 -4.5597 1.00000
109 -4.5515 1.00000
110 -4.5347 1.00000
111 -4.5226 1.00000
112 -4.5009 1.00000
113 -4.4765 1.00000
114 -4.4448 1.00000
115 -4.4367 1.00000
116 -4.4109 1.00000
117 -4.3438 1.00000
118 -4.3025 1.00000
119 -4.2970 1.00000
120 -4.2774 1.00000
121 -4.2523 1.00000
122 -4.2399 1.00000
123 -4.1822 1.00000
124 -4.1521 1.00000
125 -4.1017 1.00000
126 -4.0950 1.00000
127 -4.0803 1.00000
128 -4.0768 1.00000
129 -4.0535 1.00000
130 -4.0337 1.00000
131 -4.0044 1.00000
132 -3.9954 1.00000
133 -3.9838 1.00000
134 -3.9604 1.00000
135 -3.9559 1.00000
136 -3.9265 1.00000
137 -3.9132 1.00000
138 -3.9039 1.00000
139 -3.8990 1.00000
140 -3.8847 1.00000
141 -3.8686 1.00000
142 -3.8580 1.00000
143 -3.8318 1.00000
144 -3.8158 1.00000
145 -3.7730 1.00000
146 -3.7155 1.00000
147 -3.6881 1.00000
148 -3.6806 1.00000
149 -3.6774 1.00000
150 -3.6732 1.00000
151 -3.6666 1.00000
152 -3.6550 1.00000
153 -3.6351 1.00000
154 -3.6020 1.00000
155 -3.5967 1.00000
156 -3.5720 1.00000
157 -3.5574 1.00000
158 -3.5553 1.00000
159 -3.5402 1.00000
160 -3.5324 1.00000
161 -3.5064 1.00000
162 -3.4908 1.00000
163 -3.4732 1.00000
164 -3.4690 1.00000
165 -3.4631 1.00000
166 -3.4544 1.00000
167 -3.4272 1.00000
168 -3.4194 1.00000
169 -3.4037 1.00000
170 -3.3754 1.00000
171 -3.3521 1.00000
172 -3.3487 1.00000
173 -3.3399 1.00000
174 -3.3242 1.00000
175 -3.3150 1.00000
176 -3.3011 1.00000
177 -3.2987 1.00000
178 -3.2829 1.00000
179 -3.2753 1.00000
180 -3.2610 1.00000
181 -3.2422 1.00000
182 -3.2014 1.00000
183 -3.1888 1.00000
184 -3.1794 1.00000
185 -3.1597 1.00000
186 -3.1547 1.00000
187 -3.1434 1.00000
188 -3.1372 1.00000
189 -3.1164 1.00000
190 -3.1101 1.00000
191 -3.1029 1.00000
192 -3.0950 1.00000
193 -3.0855 1.00000
194 -3.0830 1.00000
195 -3.0771 1.00000
196 -3.0654 1.00000
197 -3.0489 1.00000
198 -3.0035 1.00000
199 -2.9882 1.00000
200 -2.9266 1.00000
201 -2.9084 1.00000
202 -2.8999 1.00000
203 -2.8690 1.00000
204 -2.8486 1.00000
205 -2.8178 1.00000
206 -2.8110 1.00000
207 -2.7993 1.00000
208 -2.7918 1.00000
209 -2.7668 1.00000
210 -2.7422 1.00000
211 -2.6974 1.00000
212 -2.6923 1.00000
213 -2.6827 1.00000
214 -2.6631 1.00000
215 -2.6480 1.00000
216 -2.5291 1.00000
217 -2.5237 1.00000
218 -2.5153 1.00000
219 -2.5092 1.00000
220 -2.4849 1.00000
221 -2.4697 1.00000
222 -2.3632 1.00000
223 -2.3580 1.00000
224 -2.3517 1.00000
225 -2.3467 1.00000
226 -2.3385 1.00000
227 -2.3324 1.00000
228 -2.3268 1.00000
229 -2.3253 1.00000
230 -2.3149 1.00000
231 -2.3025 1.00000
232 -2.2855 1.00000
233 -2.2751 1.00000
234 -2.2427 1.00000
235 -2.2351 1.00000
236 -2.2302 1.00000
237 -2.2165 1.00000
238 -2.1547 1.00000
239 -2.1452 1.00000
240 -2.1166 1.00000
241 -2.1121 1.00000
242 -2.0838 1.00000
243 -2.0620 1.00000
244 -2.0524 1.00000
245 -1.9835 1.00000
246 -1.9644 1.00000
247 -1.9315 1.00000
248 -1.9244 1.00000
249 -1.8913 1.00000
250 -1.8807 1.00000
251 -1.8731 1.00000
252 -1.8637 1.00000
253 -1.7805 1.00000
254 -1.7666 1.00000
255 -1.7458 1.00000
256 -1.7436 1.00000
257 -1.6837 1.00000
258 -1.6788 1.00000
259 -1.5900 1.00000
260 -1.5769 1.00000
261 -1.5703 1.00000
262 -1.5486 1.00000
263 -1.5445 1.00000
264 -1.5284 1.00000
265 -1.5181 1.00000
266 -1.4883 1.00000
267 -1.4662 1.00000
268 -1.3987 1.00000
269 -1.3808 1.00000
270 -1.3712 1.00000
271 -1.3636 1.00000
272 -1.3573 1.00000
273 -1.3450 1.00000
274 -1.3074 1.00000
275 -1.3072 1.00000
276 -1.2862 1.00000
277 -1.2758 1.00000
278 -1.2724 1.00000
279 -1.2619 1.00000
280 -1.2587 1.00000
281 -1.2360 1.00000
282 -1.2317 1.00000
283 -1.2136 1.00000
284 -1.2008 1.00000
285 -1.1714 1.00000
286 -1.1601 1.00000
287 -1.1466 1.00000
288 -1.1246 1.00000
289 -1.1065 1.00000
290 -1.0756 1.00000
291 -1.0716 1.00000
292 -1.0198 1.00000
293 -1.0114 1.00000
294 -1.0102 1.00000
295 -1.0026 1.00000
296 -0.9914 1.00000
297 -0.9773 1.00000
298 -0.8464 1.00000
299 -0.8394 1.00000
300 -0.8220 1.00000
301 -0.7971 1.00000
302 -0.7876 1.00000
303 -0.7757 1.00000
304 -0.7398 1.00000
305 -0.7338 1.00000
306 -0.7219 1.00000
307 -0.6828 1.00000
308 -0.6698 1.00000
309 -0.6462 1.00000
310 -0.6107 1.00000
311 -0.6050 1.00000
312 -0.6016 1.00000
313 -0.5840 1.00000
314 -0.5530 1.00000
315 -0.5398 1.00000
316 -0.5384 1.00000
317 -0.4938 1.00000
318 -0.4828 1.00000
319 -0.4783 1.00000
320 -0.4657 1.00000
321 -0.4292 1.00000
322 -0.4173 1.00000
323 -0.3856 1.00000
324 -0.3841 1.00000
325 -0.3635 1.00000
326 -0.3603 1.00000
327 -0.3503 1.00000
328 -0.3461 1.00001
329 -0.3409 1.00001
330 -0.3064 1.00055
331 -0.3006 1.00094
332 -0.2949 1.00156
333 -0.2915 1.00208
334 -0.2852 1.00346
335 -0.2632 1.01449
336 -0.2629 1.01478
337 -0.1784 0.58580
338 -0.1630 0.32929
339 -0.1583 0.25820
340 -0.1511 0.16127
341 -0.1061 -0.03359
342 -0.0983 -0.02759
343 -0.0944 -0.02402
344 -0.0901 -0.02012
345 -0.0881 -0.01834
346 -0.0803 -0.01219
347 -0.0573 -0.00249
348 -0.0563 -0.00230
349 0.0874 -0.00000
350 0.0941 -0.00000
351 0.1021 -0.00000
352 0.1225 -0.00000
353 0.1238 -0.00000
354 0.1597 -0.00000
355 0.1636 -0.00000
356 0.1762 -0.00000
357 0.3662 -0.00000
358 0.4858 -0.00000
359 0.4991 -0.00000
360 0.5012 -0.00000
361 0.6109 -0.00000
362 0.6299 -0.00000
363 0.6842 -0.00000
364 0.6883 -0.00000
365 0.7427 -0.00000
366 0.9733 -0.00000
367 1.3212 0.00000
368 1.4389 0.00000
369 1.4449 0.00000
370 1.5360 0.00000
371 1.6223 0.00000
372 1.7299 0.00000
373 1.7489 0.00000
374 1.8058 0.00000
375 1.8081 0.00000
376 1.9459 0.00000
377 1.9959 0.00000
378 2.1336 0.00000
379 2.1412 0.00000
380 2.3173 0.00000
381 2.3257 0.00000
382 2.7919 0.00000
383 2.8175 0.00000
384 2.8381 0.00000
385 2.8583 0.00000
386 3.0278 0.00000
387 3.1227 0.00000
388 3.3524 0.00000
389 3.3563 0.00000
390 3.3872 0.00000
391 3.4153 0.00000
392 3.8305 0.00000
393 3.8472 0.00000
394 3.9877 0.00000
395 4.0474 0.00000
396 4.0820 0.00000
397 4.1304 0.00000
398 4.1477 0.00000
399 4.2920 0.00000
400 4.3039 0.00000
401 4.6247 0.00000
402 4.8799 0.00000
403 5.0748 0.00000
404 5.0889 0.00000
405 5.1777 0.00000
406 5.2701 0.00000
407 5.2868 0.00000
408 5.3574 0.00000
409 5.4404 0.00000
410 5.4628 0.00000
411 5.5020 0.00000
412 5.5377 0.00000
413 5.6256 0.00000
414 5.7698 0.00000
415 5.7947 0.00000
416 5.8203 0.00000
417 5.8879 0.00000
418 5.9290 0.00000
419 5.9707 0.00000
420 5.9880 0.00000
421 6.0152 0.00000
422 6.0261 0.00000
423 6.0332 0.00000
424 6.0472 0.00000
425 6.0880 0.00000
426 6.1161 0.00000
427 6.1478 0.00000
428 6.2589 0.00000
429 6.3539 0.00000
430 6.4288 0.00000
431 6.4570 0.00000
432 6.6006 0.00000
433 6.6627 0.00000
434 6.7183 0.00000
435 6.7605 0.00000
436 6.8027 0.00000
437 6.8100 0.00000
438 6.8273 0.00000
439 6.8503 0.00000
440 6.8810 0.00000
441 6.9397 0.00000
442 6.9588 0.00000
443 6.9779 0.00000
444 6.9969 0.00000
445 7.0792 0.00000
446 7.1296 0.00000
447 7.1897 0.00000
448 7.3188 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6724 1.00000
2 -21.4991 1.00000
3 -20.8258 1.00000
4 -20.5066 1.00000
5 -10.9817 1.00000
6 -10.1948 1.00000
7 -9.0882 1.00000
8 -9.0811 1.00000
9 -9.0697 1.00000
10 -8.7351 1.00000
11 -7.7385 1.00000
12 -7.7323 1.00000
13 -7.7270 1.00000
14 -7.3861 1.00000
15 -7.3822 1.00000
16 -7.3789 1.00000
17 -6.9285 1.00000
18 -6.9226 1.00000
19 -6.9159 1.00000
20 -6.8998 1.00000
21 -6.8967 1.00000
22 -6.8929 1.00000
23 -6.8376 1.00000
24 -6.6930 1.00000
25 -6.6369 1.00000
26 -6.6246 1.00000
27 -6.6186 1.00000
28 -6.6066 1.00000
29 -6.5990 1.00000
30 -6.5943 1.00000
31 -6.5691 1.00000
32 -6.5496 1.00000
33 -6.5485 1.00000
34 -6.5438 1.00000
35 -6.5393 1.00000
36 -6.5379 1.00000
37 -6.5232 1.00000
38 -6.4150 1.00000
39 -6.4055 1.00000
40 -6.3990 1.00000
41 -6.3910 1.00000
42 -6.3864 1.00000
43 -6.3802 1.00000
44 -6.3503 1.00000
45 -6.3422 1.00000
46 -6.3400 1.00000
47 -6.1165 1.00000
48 -6.1031 1.00000
49 -6.1016 1.00000
50 -6.0972 1.00000
51 -6.0944 1.00000
52 -6.0920 1.00000
53 -6.0313 1.00000
54 -5.9778 1.00000
55 -5.9710 1.00000
56 -5.9635 1.00000
57 -5.9085 1.00000
58 -5.8965 1.00000
59 -5.8933 1.00000
60 -5.8917 1.00000
61 -5.8838 1.00000
62 -5.8478 1.00000
63 -5.6248 1.00000
64 -5.6216 1.00000
65 -5.6053 1.00000
66 -5.5946 1.00000
67 -5.5926 1.00000
68 -5.5881 1.00000
69 -5.5855 1.00000
70 -5.5819 1.00000
71 -5.5764 1.00000
72 -5.5604 1.00000
73 -5.5529 1.00000
74 -5.5509 1.00000
75 -5.4627 1.00000
76 -5.4593 1.00000
77 -5.4533 1.00000
78 -5.4497 1.00000
79 -5.4462 1.00000
80 -5.4458 1.00000
81 -5.3405 1.00000
82 -5.3230 1.00000
83 -5.3145 1.00000
84 -5.1666 1.00000
85 -5.1165 1.00000
86 -5.1074 1.00000
87 -5.0792 1.00000
88 -4.9931 1.00000
89 -4.9829 1.00000
90 -4.9780 1.00000
91 -4.9710 1.00000
92 -4.9665 1.00000
93 -4.9611 1.00000
94 -4.9506 1.00000
95 -4.9455 1.00000
96 -4.9432 1.00000
97 -4.9369 1.00000
98 -4.8965 1.00000
99 -4.8290 1.00000
100 -4.8271 1.00000
101 -4.8239 1.00000
102 -4.7235 1.00000
103 -4.6488 1.00000
104 -4.6363 1.00000
105 -4.6302 1.00000
106 -4.6281 1.00000
107 -4.6210 1.00000
108 -4.6163 1.00000
109 -4.6021 1.00000
110 -4.4914 1.00000
111 -4.4859 1.00000
112 -4.4786 1.00000
113 -4.4307 1.00000
114 -4.3697 1.00000
115 -4.3589 1.00000
116 -4.3074 1.00000
117 -4.2739 1.00000
118 -4.2632 1.00000
119 -4.2578 1.00000
120 -4.2494 1.00000
121 -4.2413 1.00000
122 -4.2345 1.00000
123 -4.2302 1.00000
124 -4.2278 1.00000
125 -4.2243 1.00000
126 -4.2188 1.00000
127 -4.2109 1.00000
128 -4.1556 1.00000
129 -3.9795 1.00000
130 -3.9560 1.00000
131 -3.9476 1.00000
132 -3.9407 1.00000
133 -3.9248 1.00000
134 -3.9208 1.00000
135 -3.9148 1.00000
136 -3.9068 1.00000
137 -3.8665 1.00000
138 -3.8634 1.00000
139 -3.8462 1.00000
140 -3.7933 1.00000
141 -3.7831 1.00000
142 -3.7777 1.00000
143 -3.7692 1.00000
144 -3.7662 1.00000
145 -3.7515 1.00000
146 -3.7365 1.00000
147 -3.6980 1.00000
148 -3.6882 1.00000
149 -3.6777 1.00000
150 -3.6734 1.00000
151 -3.6656 1.00000
152 -3.6597 1.00000
153 -3.6495 1.00000
154 -3.6282 1.00000
155 -3.6240 1.00000
156 -3.6153 1.00000
157 -3.6089 1.00000
158 -3.5955 1.00000
159 -3.5838 1.00000
160 -3.5763 1.00000
161 -3.5485 1.00000
162 -3.5366 1.00000
163 -3.5138 1.00000
164 -3.4978 1.00000
165 -3.4635 1.00000
166 -3.4587 1.00000
167 -3.4346 1.00000
168 -3.4167 1.00000
169 -3.4041 1.00000
170 -3.3991 1.00000
171 -3.3951 1.00000
172 -3.3824 1.00000
173 -3.3764 1.00000
174 -3.3757 1.00000
175 -3.3689 1.00000
176 -3.3608 1.00000
177 -3.3294 1.00000
178 -3.3196 1.00000
179 -3.3177 1.00000
180 -3.3058 1.00000
181 -3.2934 1.00000
182 -3.2784 1.00000
183 -3.2699 1.00000
184 -3.2408 1.00000
185 -3.2340 1.00000
186 -3.2164 1.00000
187 -3.2024 1.00000
188 -3.1953 1.00000
189 -3.1724 1.00000
190 -3.1332 1.00000
191 -3.1132 1.00000
192 -3.0586 1.00000
193 -3.0539 1.00000
194 -3.0483 1.00000
195 -3.0433 1.00000
196 -3.0213 1.00000
197 -2.9644 1.00000
198 -2.9517 1.00000
199 -2.9411 1.00000
200 -2.9290 1.00000
201 -2.9236 1.00000
202 -2.9004 1.00000
203 -2.8757 1.00000
204 -2.8676 1.00000
205 -2.8542 1.00000
206 -2.8100 1.00000
207 -2.7935 1.00000
208 -2.7818 1.00000
209 -2.7565 1.00000
210 -2.7483 1.00000
211 -2.6663 1.00000
212 -2.6461 1.00000
213 -2.6281 1.00000
214 -2.3934 1.00000
215 -2.3872 1.00000
216 -2.3799 1.00000
217 -2.3158 1.00000
218 -2.3053 1.00000
219 -2.3007 1.00000
220 -2.2981 1.00000
221 -2.2937 1.00000
222 -2.2924 1.00000
223 -2.2630 1.00000
224 -2.2531 1.00000
225 -2.2498 1.00000
226 -2.2151 1.00000
227 -2.2004 1.00000
228 -2.1938 1.00000
229 -2.1881 1.00000
230 -2.1624 1.00000
231 -2.1558 1.00000
232 -2.1448 1.00000
233 -2.1417 1.00000
234 -2.1344 1.00000
235 -2.1288 1.00000
236 -2.1104 1.00000
237 -2.1030 1.00000
238 -2.0947 1.00000
239 -2.0330 1.00000
240 -2.0239 1.00000
241 -2.0166 1.00000
242 -2.0090 1.00000
243 -2.0001 1.00000
244 -1.9982 1.00000
245 -1.9870 1.00000
246 -1.9594 1.00000
247 -1.9109 1.00000
248 -1.8834 1.00000
249 -1.8753 1.00000
250 -1.8720 1.00000
251 -1.8637 1.00000
252 -1.8489 1.00000
253 -1.8427 1.00000
254 -1.8399 1.00000
255 -1.8298 1.00000
256 -1.8163 1.00000
257 -1.8012 1.00000
258 -1.7840 1.00000
259 -1.7791 1.00000
260 -1.7746 1.00000
261 -1.7468 1.00000
262 -1.5529 1.00000
263 -1.5233 1.00000
264 -1.4756 1.00000
265 -1.4406 1.00000
266 -1.4269 1.00000
267 -1.4156 1.00000
268 -1.3797 1.00000
269 -1.3772 1.00000
270 -1.3667 1.00000
271 -1.3659 1.00000
272 -1.3523 1.00000
273 -1.3444 1.00000
274 -1.2672 1.00000
275 -1.2584 1.00000
276 -1.2482 1.00000
277 -1.1692 1.00000
278 -1.1591 1.00000
279 -1.1540 1.00000
280 -1.1512 1.00000
281 -1.1470 1.00000
282 -1.1423 1.00000
283 -1.1375 1.00000
284 -1.1164 1.00000
285 -1.0966 1.00000
286 -1.0399 1.00000
287 -1.0204 1.00000
288 -1.0034 1.00000
289 -1.0013 1.00000
290 -0.9985 1.00000
291 -0.9955 1.00000
292 -0.9872 1.00000
293 -0.9811 1.00000
294 -0.9777 1.00000
295 -0.9728 1.00000
296 -0.9633 1.00000
297 -0.9565 1.00000
298 -0.9500 1.00000
299 -0.9447 1.00000
300 -0.9376 1.00000
301 -0.8885 1.00000
302 -0.8602 1.00000
303 -0.8354 1.00000
304 -0.7894 1.00000
305 -0.7053 1.00000
306 -0.6977 1.00000
307 -0.6954 1.00000
308 -0.6892 1.00000
309 -0.6815 1.00000
310 -0.6742 1.00000
311 -0.5884 1.00000
312 -0.5802 1.00000
313 -0.5791 1.00000
314 -0.5111 1.00000
315 -0.5077 1.00000
316 -0.5046 1.00000
317 -0.5011 1.00000
318 -0.4916 1.00000
319 -0.4837 1.00000
320 -0.4713 1.00000
321 -0.4671 1.00000
322 -0.4581 1.00000
323 -0.4192 1.00000
324 -0.4053 1.00000
325 -0.4005 1.00000
326 -0.3970 1.00000
327 -0.3938 1.00000
328 -0.3900 1.00000
329 -0.3652 1.00000
330 -0.3575 1.00000
331 -0.3546 1.00000
332 -0.3468 1.00001
333 -0.3434 1.00001
334 -0.3411 1.00001
335 -0.3360 1.00002
336 -0.3324 1.00003
337 -0.3254 1.00007
338 -0.3215 1.00011
339 -0.3094 1.00041
340 -0.3032 1.00074
341 -0.2989 1.00110
342 -0.2737 1.00779
343 -0.2427 1.03224
344 -0.0654 -0.00464
345 -0.0587 -0.00279
346 -0.0555 -0.00214
347 -0.0516 -0.00155
348 -0.0458 -0.00092
349 -0.0386 -0.00046
350 -0.0086 -0.00002
351 -0.0045 -0.00001
352 0.0047 -0.00000
353 0.2672 -0.00000
354 0.2733 -0.00000
355 0.2835 -0.00000
356 0.2912 -0.00000
357 0.2937 -0.00000
358 0.2976 -0.00000
359 0.5008 -0.00000
360 0.5037 -0.00000
361 0.5146 -0.00000
362 0.5195 -0.00000
363 0.5244 -0.00000
364 0.5274 -0.00000
365 0.6298 -0.00000
366 0.6549 -0.00000
367 0.6721 -0.00000
368 0.9418 -0.00000
369 1.0547 -0.00000
370 1.0820 -0.00000
371 1.1633 0.00000
372 1.5368 0.00000
373 1.5608 0.00000
374 1.5646 0.00000
375 1.5773 0.00000
376 1.6281 0.00000
377 1.6658 0.00000
378 2.5874 0.00000
379 2.6243 0.00000
380 2.6650 0.00000
381 2.7340 0.00000
382 2.7794 0.00000
383 2.8278 0.00000
384 3.1237 0.00000
385 3.1261 0.00000
386 3.1347 0.00000
387 3.5929 0.00000
388 3.6052 0.00000
389 3.6120 0.00000
390 3.7834 0.00000
391 3.8396 0.00000
392 3.8574 0.00000
393 3.8629 0.00000
394 3.9051 0.00000
395 3.9403 0.00000
396 4.0643 0.00000
397 4.0791 0.00000
398 4.1008 0.00000
399 4.4728 0.00000
400 4.4830 0.00000
401 4.4964 0.00000
402 4.5770 0.00000
403 4.7268 0.00000
404 4.7747 0.00000
405 4.7817 0.00000
406 4.9744 0.00000
407 5.1527 0.00000
408 5.2923 0.00000
409 5.3588 0.00000
410 5.3995 0.00000
411 5.4790 0.00000
412 5.5323 0.00000
413 5.7261 0.00000
414 5.7617 0.00000
415 5.7714 0.00000
416 5.8105 0.00000
417 5.8950 0.00000
418 5.9237 0.00000
419 5.9430 0.00000
420 5.9978 0.00000
421 6.0271 0.00000
422 6.0741 0.00000
423 6.1042 0.00000
424 6.1829 0.00000
425 6.2217 0.00000
426 6.3909 0.00000
427 6.4125 0.00000
428 6.4544 0.00000
429 6.4809 0.00000
430 6.5023 0.00000
431 6.5337 0.00000
432 6.5433 0.00000
433 6.5804 0.00000
434 6.6038 0.00000
435 6.6663 0.00000
436 6.6941 0.00000
437 6.7832 0.00000
438 6.8484 0.00000
439 6.9084 0.00000
440 6.9892 0.00000
441 7.0399 0.00000
442 7.0780 0.00000
443 7.2139 0.00000
444 7.2780 0.00000
445 7.3173 0.00000
446 7.3631 0.00000
447 7.3995 0.00000
448 7.4740 0.00000
Fermi energy: -0.1733264641
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6725 1.00000
2 -21.4992 1.00000
3 -20.8258 1.00000
4 -20.5066 1.00000
5 -10.9818 1.00000
6 -10.1967 1.00000
7 -9.7850 1.00000
8 -8.7363 1.00000
9 -8.4170 1.00000
10 -7.9579 1.00000
11 -7.9549 1.00000
12 -7.9534 1.00000
13 -7.9454 1.00000
14 -7.9413 1.00000
15 -7.9389 1.00000
16 -7.3067 1.00000
17 -7.2594 1.00000
18 -7.0227 1.00000
19 -7.0212 1.00000
20 -7.0181 1.00000
21 -6.8909 1.00000
22 -6.8774 1.00000
23 -6.8769 1.00000
24 -6.8743 1.00000
25 -6.8677 1.00000
26 -6.8590 1.00000
27 -6.8529 1.00000
28 -6.8462 1.00000
29 -6.8453 1.00000
30 -6.8147 1.00000
31 -6.6735 1.00000
32 -6.5640 1.00000
33 -6.4212 1.00000
34 -6.4163 1.00000
35 -6.4122 1.00000
36 -6.1572 1.00000
37 -6.1303 1.00000
38 -6.1235 1.00000
39 -6.1171 1.00000
40 -6.1091 1.00000
41 -6.1034 1.00000
42 -6.1021 1.00000
43 -6.1002 1.00000
44 -6.0993 1.00000
45 -6.0980 1.00000
46 -6.0947 1.00000
47 -6.0930 1.00000
48 -6.0914 1.00000
49 -6.0891 1.00000
50 -6.0869 1.00000
51 -6.0342 1.00000
52 -6.0015 1.00000
53 -5.9965 1.00000
54 -5.9700 1.00000
55 -5.9487 1.00000
56 -5.9466 1.00000
57 -5.9440 1.00000
58 -5.9430 1.00000
59 -5.9403 1.00000
60 -5.9012 1.00000
61 -5.7656 1.00000
62 -5.7451 1.00000
63 -5.7427 1.00000
64 -5.7409 1.00000
65 -5.7369 1.00000
66 -5.7322 1.00000
67 -5.6333 1.00000
68 -5.6256 1.00000
69 -5.6210 1.00000
70 -5.6190 1.00000
71 -5.6162 1.00000
72 -5.6134 1.00000
73 -5.2954 1.00000
74 -5.2750 1.00000
75 -5.2743 1.00000
76 -5.2707 1.00000
77 -5.2688 1.00000
78 -5.2661 1.00000
79 -5.2090 1.00000
80 -5.1787 1.00000
81 -5.1746 1.00000
82 -5.1354 1.00000
83 -5.1255 1.00000
84 -5.1161 1.00000
85 -5.1109 1.00000
86 -5.1036 1.00000
87 -5.0976 1.00000
88 -5.0807 1.00000
89 -5.0719 1.00000
90 -5.0673 1.00000
91 -5.0665 1.00000
92 -5.0610 1.00000
93 -5.0585 1.00000
94 -4.9961 1.00000
95 -4.7040 1.00000
96 -4.6778 1.00000
97 -4.6599 1.00000
98 -4.6565 1.00000
99 -4.6499 1.00000
100 -4.6415 1.00000
101 -4.6164 1.00000
102 -4.6095 1.00000
103 -4.6070 1.00000
104 -4.6044 1.00000
105 -4.5997 1.00000
106 -4.5973 1.00000
107 -4.5966 1.00000
108 -4.5930 1.00000
109 -4.5911 1.00000
110 -4.5893 1.00000
111 -4.5789 1.00000
112 -4.5677 1.00000
113 -4.4803 1.00000
114 -4.4698 1.00000
115 -4.4645 1.00000
116 -4.4619 1.00000
117 -4.4584 1.00000
118 -4.4573 1.00000
119 -4.3521 1.00000
120 -4.2106 1.00000
121 -4.1825 1.00000
122 -4.1756 1.00000
123 -4.1715 1.00000
124 -4.1573 1.00000
125 -4.1550 1.00000
126 -4.1496 1.00000
127 -4.1439 1.00000
128 -4.0936 1.00000
129 -4.0762 1.00000
130 -4.0741 1.00000
131 -4.0686 1.00000
132 -4.0321 1.00000
133 -4.0258 1.00000
134 -4.0194 1.00000
135 -4.0149 1.00000
136 -4.0049 1.00000
137 -3.9965 1.00000
138 -3.9953 1.00000
139 -3.8808 1.00000
140 -3.8681 1.00000
141 -3.8662 1.00000
142 -3.8603 1.00000
143 -3.8561 1.00000
144 -3.8512 1.00000
145 -3.8477 1.00000
146 -3.8406 1.00000
147 -3.8237 1.00000
148 -3.7409 1.00000
149 -3.7394 1.00000
150 -3.7067 1.00000
151 -3.6376 1.00000
152 -3.6358 1.00000
153 -3.6311 1.00000
154 -3.6195 1.00000
155 -3.6174 1.00000
156 -3.6046 1.00000
157 -3.5598 1.00000
158 -3.5571 1.00000
159 -3.5509 1.00000
160 -3.4478 1.00000
161 -3.3855 1.00000
162 -3.3788 1.00000
163 -3.3753 1.00000
164 -3.3747 1.00000
165 -3.3673 1.00000
166 -3.3591 1.00000
167 -3.2797 1.00000
168 -3.2762 1.00000
169 -3.2734 1.00000
170 -3.2697 1.00000
171 -3.2659 1.00000
172 -3.2544 1.00000
173 -3.2453 1.00000
174 -3.2283 1.00000
175 -3.2164 1.00000
176 -3.2120 1.00000
177 -3.2049 1.00000
178 -3.1954 1.00000
179 -3.1894 1.00000
180 -3.1844 1.00000
181 -3.1781 1.00000
182 -3.1762 1.00000
183 -3.1745 1.00000
184 -3.1730 1.00000
185 -3.1665 1.00000
186 -3.1640 1.00000
187 -3.1608 1.00000
188 -3.1599 1.00000
189 -3.1573 1.00000
190 -3.1552 1.00000
191 -3.1513 1.00000
192 -3.1445 1.00000
193 -3.1367 1.00000
194 -3.1048 1.00000
195 -3.0477 1.00000
196 -3.0378 1.00000
197 -3.0337 1.00000
198 -3.0273 1.00000
199 -3.0238 1.00000
200 -3.0077 1.00000
201 -2.9946 1.00000
202 -2.9848 1.00000
203 -2.9787 1.00000
204 -2.9613 1.00000
205 -2.9565 1.00000
206 -2.9441 1.00000
207 -2.9072 1.00000
208 -2.8922 1.00000
209 -2.8875 1.00000
210 -2.8866 1.00000
211 -2.8762 1.00000
212 -2.8651 1.00000
213 -2.8566 1.00000
214 -2.8474 1.00000
215 -2.8402 1.00000
216 -2.8197 1.00000
217 -2.6708 1.00000
218 -2.5841 1.00000
219 -2.4981 1.00000
220 -2.4843 1.00000
221 -2.4775 1.00000
222 -2.4651 1.00000
223 -2.4626 1.00000
224 -2.4586 1.00000
225 -2.4146 1.00000
226 -2.4028 1.00000
227 -2.4018 1.00000
228 -2.3971 1.00000
229 -2.3915 1.00000
230 -2.3879 1.00000
231 -2.3491 1.00000
232 -2.3435 1.00000
233 -2.3400 1.00000
234 -2.2918 1.00000
235 -2.2770 1.00000
236 -2.2542 1.00000
237 -2.2122 1.00000
238 -2.2059 1.00000
239 -2.2033 1.00000
240 -2.1939 1.00000
241 -2.1864 1.00000
242 -2.1830 1.00000
243 -2.1113 1.00000
244 -2.1066 1.00000
245 -2.1019 1.00000
246 -2.0969 1.00000
247 -2.0562 1.00000
248 -2.0013 1.00000
249 -1.8437 1.00000
250 -1.8260 1.00000
251 -1.8110 1.00000
252 -1.8030 1.00000
253 -1.8009 1.00000
254 -1.7965 1.00000
255 -1.7662 1.00000
256 -1.7526 1.00000
257 -1.7350 1.00000
258 -1.7252 1.00000
259 -1.7236 1.00000
260 -1.7169 1.00000
261 -1.7161 1.00000
262 -1.7122 1.00000
263 -1.6951 1.00000
264 -1.6924 1.00000
265 -1.6874 1.00000
266 -1.6846 1.00000
267 -1.6781 1.00000
268 -1.6695 1.00000
269 -1.5323 1.00000
270 -1.5183 1.00000
271 -1.5074 1.00000
272 -1.5029 1.00000
273 -1.5007 1.00000
274 -1.4993 1.00000
275 -1.4689 1.00000
276 -1.4463 1.00000
277 -1.4444 1.00000
278 -1.4410 1.00000
279 -1.4256 1.00000
280 -1.4077 1.00000
281 -1.3986 1.00000
282 -1.3904 1.00000
283 -1.3870 1.00000
284 -1.3845 1.00000
285 -1.3653 1.00000
286 -1.3556 1.00000
287 -1.3138 1.00000
288 -1.2610 1.00000
289 -1.2479 1.00000
290 -1.2358 1.00000
291 -1.2343 1.00000
292 -1.2197 1.00000
293 -1.2175 1.00000
294 -1.2096 1.00000
295 -1.1233 1.00000
296 -1.1205 1.00000
297 -1.1167 1.00000
298 -0.9391 1.00000
299 -0.9327 1.00000
300 -0.9055 1.00000
301 -0.7175 1.00000
302 -0.7155 1.00000
303 -0.7114 1.00000
304 -0.7083 1.00000
305 -0.7059 1.00000
306 -0.7047 1.00000
307 -0.6462 1.00000
308 -0.6421 1.00000
309 -0.5617 1.00000
310 -0.5188 1.00000
311 -0.5094 1.00000
312 -0.5056 1.00000
313 -0.4989 1.00000
314 -0.4791 1.00000
315 -0.4629 1.00000
316 -0.3958 1.00000
317 -0.3757 1.00000
318 -0.3677 1.00000
319 -0.3052 1.00061
320 -0.3042 1.00067
321 -0.3033 1.00074
322 -0.1974 0.85965
323 -0.1884 0.74342
324 -0.1486 0.13257
325 -0.1468 0.11331
326 -0.1406 0.05663
327 -0.1362 0.02637
328 -0.1314 0.00062
329 -0.1272 -0.01518
330 -0.1251 -0.02110
331 -0.1231 -0.02552
332 -0.1225 -0.02667
333 -0.1160 -0.03438
334 -0.1131 -0.03539
335 -0.1087 -0.03482
336 -0.0800 -0.01202
337 -0.0798 -0.01187
338 -0.0771 -0.01013
339 0.0691 -0.00000
340 0.0863 -0.00000
341 0.0910 -0.00000
342 0.0973 -0.00000
343 0.1014 -0.00000
344 0.1038 -0.00000
345 0.1041 -0.00000
346 0.1250 -0.00000
347 0.1269 -0.00000
348 0.1296 -0.00000
349 0.1322 -0.00000
350 0.1339 -0.00000
351 0.1367 -0.00000
352 0.1559 -0.00000
353 0.2145 -0.00000
354 0.4085 -0.00000
355 0.4091 -0.00000
356 0.4114 -0.00000
357 0.4363 -0.00000
358 0.4365 -0.00000
359 0.4389 -0.00000
360 0.5006 -0.00000
361 0.7653 -0.00000
362 0.7737 -0.00000
363 0.7926 -0.00000
364 0.9809 -0.00000
365 1.8863 0.00000
366 1.8885 0.00000
367 1.8890 0.00000
368 1.8911 0.00000
369 1.8922 0.00000
370 1.8956 0.00000
371 2.1455 0.00000
372 2.1854 0.00000
373 2.1935 0.00000
374 2.2060 0.00000
375 2.2237 0.00000
376 2.2308 0.00000
377 2.2492 0.00000
378 2.2891 0.00000
379 2.3476 0.00000
380 2.4152 0.00000
381 2.4305 0.00000
382 2.4309 0.00000
383 2.4350 0.00000
384 2.4655 0.00000
385 2.4845 0.00000
386 2.5613 0.00000
387 2.5675 0.00000
388 2.5736 0.00000
389 2.9020 0.00000
390 2.9123 0.00000
391 2.9198 0.00000
392 3.5058 0.00000
393 3.5299 0.00000
394 3.5506 0.00000
395 3.5545 0.00000
396 3.5834 0.00000
397 3.6236 0.00000
398 4.3515 0.00000
399 4.4258 0.00000
400 4.4915 0.00000
401 4.5171 0.00000
402 4.5702 0.00000
403 4.6145 0.00000
404 4.7468 0.00000
405 4.8402 0.00000
406 5.2234 0.00000
407 5.2650 0.00000
408 5.3434 0.00000
409 5.3912 0.00000
410 5.4167 0.00000
411 5.4343 0.00000
412 5.4550 0.00000
413 5.4887 0.00000
414 5.5159 0.00000
415 5.7691 0.00000
416 5.8563 0.00000
417 5.8678 0.00000
418 5.9168 0.00000
419 5.9444 0.00000
420 5.9725 0.00000
421 5.9957 0.00000
422 6.1461 0.00000
423 6.2837 0.00000
424 6.3091 0.00000
425 6.3904 0.00000
426 6.4204 0.00000
427 6.4410 0.00000
428 6.4696 0.00000
429 6.5192 0.00000
430 6.6270 0.00000
431 6.6788 0.00000
432 6.7706 0.00000
433 6.8034 0.00000
434 6.8135 0.00000
435 6.8455 0.00000
436 6.9475 0.00000
437 6.9840 0.00000
438 7.1382 0.00000
439 7.1570 0.00000
440 7.2118 0.00000
441 7.2279 0.00000
442 7.2798 0.00000
443 7.3149 0.00000
444 7.3454 0.00000
445 7.4032 0.00000
446 7.4386 0.00000
447 7.4688 0.00000
448 7.4970 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6724 1.00000
2 -21.4990 1.00000
3 -20.8257 1.00000
4 -20.5065 1.00000
5 -10.9817 1.00000
6 -10.1952 1.00000
7 -9.5429 1.00000
8 -8.8657 1.00000
9 -8.7353 1.00000
10 -8.2552 1.00000
11 -8.2535 1.00000
12 -8.1773 1.00000
13 -7.5407 1.00000
14 -7.3667 1.00000
15 -7.3647 1.00000
16 -7.2364 1.00000
17 -7.0652 1.00000
18 -7.0306 1.00000
19 -7.0289 1.00000
20 -7.0230 1.00000
21 -7.0137 1.00000
22 -6.8573 1.00000
23 -6.8505 1.00000
24 -6.8283 1.00000
25 -6.7921 1.00000
26 -6.6940 1.00000
27 -6.6897 1.00000
28 -6.6774 1.00000
29 -6.6521 1.00000
30 -6.6296 1.00000
31 -6.6252 1.00000
32 -6.5759 1.00000
33 -6.5214 1.00000
34 -6.5054 1.00000
35 -6.4813 1.00000
36 -6.4117 1.00000
37 -6.4070 1.00000
38 -6.3915 1.00000
39 -6.3046 1.00000
40 -6.2954 1.00000
41 -6.2897 1.00000
42 -6.2659 1.00000
43 -6.2612 1.00000
44 -6.1631 1.00000
45 -6.1489 1.00000
46 -6.1348 1.00000
47 -6.0941 1.00000
48 -6.0603 1.00000
49 -6.0433 1.00000
50 -6.0255 1.00000
51 -5.9816 1.00000
52 -5.9779 1.00000
53 -5.9482 1.00000
54 -5.9397 1.00000
55 -5.9175 1.00000
56 -5.9081 1.00000
57 -5.9006 1.00000
58 -5.8941 1.00000
59 -5.8920 1.00000
60 -5.8861 1.00000
61 -5.8750 1.00000
62 -5.8694 1.00000
63 -5.8622 1.00000
64 -5.8541 1.00000
65 -5.7810 1.00000
66 -5.7699 1.00000
67 -5.7177 1.00000
68 -5.7113 1.00000
69 -5.6496 1.00000
70 -5.6239 1.00000
71 -5.6110 1.00000
72 -5.5435 1.00000
73 -5.5332 1.00000
74 -5.5225 1.00000
75 -5.5180 1.00000
76 -5.4616 1.00000
77 -5.4593 1.00000
78 -5.3362 1.00000
79 -5.3304 1.00000
80 -5.2271 1.00000
81 -5.2192 1.00000
82 -5.1746 1.00000
83 -5.1581 1.00000
84 -5.1506 1.00000
85 -5.1094 1.00000
86 -5.0938 1.00000
87 -5.0489 1.00000
88 -5.0036 1.00000
89 -4.9926 1.00000
90 -4.9833 1.00000
91 -4.9733 1.00000
92 -4.9414 1.00000
93 -4.9370 1.00000
94 -4.9149 1.00000
95 -4.8942 1.00000
96 -4.8633 1.00000
97 -4.8159 1.00000
98 -4.8104 1.00000
99 -4.7572 1.00000
100 -4.7514 1.00000
101 -4.7101 1.00000
102 -4.7054 1.00000
103 -4.6935 1.00000
104 -4.6768 1.00000
105 -4.6677 1.00000
106 -4.6364 1.00000
107 -4.6287 1.00000
108 -4.5592 1.00000
109 -4.5581 1.00000
110 -4.5402 1.00000
111 -4.5111 1.00000
112 -4.4882 1.00000
113 -4.4852 1.00000
114 -4.4440 1.00000
115 -4.4354 1.00000
116 -4.4126 1.00000
117 -4.3533 1.00000
118 -4.2988 1.00000
119 -4.2903 1.00000
120 -4.2598 1.00000
121 -4.2522 1.00000
122 -4.2317 1.00000
123 -4.1862 1.00000
124 -4.1664 1.00000
125 -4.1032 1.00000
126 -4.0932 1.00000
127 -4.0894 1.00000
128 -4.0779 1.00000
129 -4.0596 1.00000
130 -4.0371 1.00000
131 -4.0004 1.00000
132 -3.9872 1.00000
133 -3.9833 1.00000
134 -3.9689 1.00000
135 -3.9633 1.00000
136 -3.9325 1.00000
137 -3.9191 1.00000
138 -3.9001 1.00000
139 -3.8886 1.00000
140 -3.8795 1.00000
141 -3.8651 1.00000
142 -3.8564 1.00000
143 -3.8322 1.00000
144 -3.8105 1.00000
145 -3.7759 1.00000
146 -3.7157 1.00000
147 -3.6963 1.00000
148 -3.6909 1.00000
149 -3.6763 1.00000
150 -3.6682 1.00000
151 -3.6630 1.00000
152 -3.6551 1.00000
153 -3.6368 1.00000
154 -3.6046 1.00000
155 -3.5998 1.00000
156 -3.5766 1.00000
157 -3.5567 1.00000
158 -3.5498 1.00000
159 -3.5417 1.00000
160 -3.5347 1.00000
161 -3.5056 1.00000
162 -3.4913 1.00000
163 -3.4645 1.00000
164 -3.4611 1.00000
165 -3.4583 1.00000
166 -3.4517 1.00000
167 -3.4218 1.00000
168 -3.4098 1.00000
169 -3.4026 1.00000
170 -3.3811 1.00000
171 -3.3651 1.00000
172 -3.3499 1.00000
173 -3.3405 1.00000
174 -3.3229 1.00000
175 -3.3125 1.00000
176 -3.3080 1.00000
177 -3.2896 1.00000
178 -3.2760 1.00000
179 -3.2735 1.00000
180 -3.2615 1.00000
181 -3.2368 1.00000
182 -3.2097 1.00000
183 -3.1832 1.00000
184 -3.1725 1.00000
185 -3.1616 1.00000
186 -3.1543 1.00000
187 -3.1383 1.00000
188 -3.1348 1.00000
189 -3.1227 1.00000
190 -3.1140 1.00000
191 -3.1086 1.00000
192 -3.1027 1.00000
193 -3.0953 1.00000
194 -3.0810 1.00000
195 -3.0783 1.00000
196 -3.0682 1.00000
197 -3.0516 1.00000
198 -3.0018 1.00000
199 -2.9869 1.00000
200 -2.9381 1.00000
201 -2.9148 1.00000
202 -2.8870 1.00000
203 -2.8727 1.00000
204 -2.8466 1.00000
205 -2.8239 1.00000
206 -2.8119 1.00000
207 -2.7965 1.00000
208 -2.7892 1.00000
209 -2.7674 1.00000
210 -2.7008 1.00000
211 -2.6939 1.00000
212 -2.6869 1.00000
213 -2.6785 1.00000
214 -2.6700 1.00000
215 -2.6570 1.00000
216 -2.5343 1.00000
217 -2.5184 1.00000
218 -2.5135 1.00000
219 -2.5047 1.00000
220 -2.4864 1.00000
221 -2.4635 1.00000
222 -2.3644 1.00000
223 -2.3547 1.00000
224 -2.3523 1.00000
225 -2.3467 1.00000
226 -2.3387 1.00000
227 -2.3335 1.00000
228 -2.3302 1.00000
229 -2.3185 1.00000
230 -2.3078 1.00000
231 -2.3027 1.00000
232 -2.2910 1.00000
233 -2.2811 1.00000
234 -2.2481 1.00000
235 -2.2384 1.00000
236 -2.2302 1.00000
237 -2.2203 1.00000
238 -2.1473 1.00000
239 -2.1436 1.00000
240 -2.1281 1.00000
241 -2.1178 1.00000
242 -2.0844 1.00000
243 -2.0718 1.00000
244 -2.0431 1.00000
245 -2.0030 1.00000
246 -1.9626 1.00000
247 -1.9395 1.00000
248 -1.9149 1.00000
249 -1.8935 1.00000
250 -1.8867 1.00000
251 -1.8709 1.00000
252 -1.8556 1.00000
253 -1.7803 1.00000
254 -1.7614 1.00000
255 -1.7575 1.00000
256 -1.7193 1.00000
257 -1.6873 1.00000
258 -1.6817 1.00000
259 -1.5887 1.00000
260 -1.5736 1.00000
261 -1.5654 1.00000
262 -1.5505 1.00000
263 -1.5428 1.00000
264 -1.5280 1.00000
265 -1.5199 1.00000
266 -1.4864 1.00000
267 -1.4749 1.00000
268 -1.4095 1.00000
269 -1.3827 1.00000
270 -1.3691 1.00000
271 -1.3619 1.00000
272 -1.3541 1.00000
273 -1.3454 1.00000
274 -1.3127 1.00000
275 -1.2940 1.00000
276 -1.2855 1.00000
277 -1.2770 1.00000
278 -1.2738 1.00000
279 -1.2679 1.00000
280 -1.2576 1.00000
281 -1.2383 1.00000
282 -1.2312 1.00000
283 -1.2107 1.00000
284 -1.1902 1.00000
285 -1.1788 1.00000
286 -1.1495 1.00000
287 -1.1487 1.00000
288 -1.1203 1.00000
289 -1.1063 1.00000
290 -1.0800 1.00000
291 -1.0680 1.00000
292 -1.0260 1.00000
293 -1.0129 1.00000
294 -1.0104 1.00000
295 -1.0038 1.00000
296 -0.9966 1.00000
297 -0.9643 1.00000
298 -0.8494 1.00000
299 -0.8455 1.00000
300 -0.8041 1.00000
301 -0.7921 1.00000
302 -0.7837 1.00000
303 -0.7802 1.00000
304 -0.7492 1.00000
305 -0.7353 1.00000
306 -0.7207 1.00000
307 -0.6798 1.00000
308 -0.6689 1.00000
309 -0.6503 1.00000
310 -0.6191 1.00000
311 -0.6063 1.00000
312 -0.5987 1.00000
313 -0.5857 1.00000
314 -0.5521 1.00000
315 -0.5400 1.00000
316 -0.5362 1.00000
317 -0.4934 1.00000
318 -0.4849 1.00000
319 -0.4761 1.00000
320 -0.4643 1.00000
321 -0.4266 1.00000
322 -0.4181 1.00000
323 -0.3864 1.00000
324 -0.3837 1.00000
325 -0.3667 1.00000
326 -0.3581 1.00000
327 -0.3499 1.00000
328 -0.3435 1.00001
329 -0.3357 1.00002
330 -0.3080 1.00047
331 -0.3035 1.00072
332 -0.2952 1.00152
333 -0.2923 1.00194
334 -0.2884 1.00268
335 -0.2733 1.00798
336 -0.2614 1.01598
337 -0.1830 0.66041
338 -0.1653 0.36611
339 -0.1610 0.29747
340 -0.1562 0.22826
341 -0.1114 -0.03543
342 -0.1034 -0.03182
343 -0.0977 -0.02706
344 -0.0908 -0.02075
345 -0.0880 -0.01825
346 -0.0793 -0.01153
347 -0.0588 -0.00281
348 -0.0562 -0.00227
349 0.0623 -0.00000
350 0.1004 -0.00000
351 0.1074 -0.00000
352 0.1308 -0.00000
353 0.1319 -0.00000
354 0.1605 -0.00000
355 0.1640 -0.00000
356 0.1752 -0.00000
357 0.3737 -0.00000
358 0.4809 -0.00000
359 0.4979 -0.00000
360 0.5027 -0.00000
361 0.6031 -0.00000
362 0.6393 -0.00000
363 0.6782 -0.00000
364 0.6912 -0.00000
365 0.7382 -0.00000
366 0.9806 -0.00000
367 1.3267 0.00000
368 1.4380 0.00000
369 1.4453 0.00000
370 1.5471 0.00000
371 1.6144 0.00000
372 1.7079 0.00000
373 1.7766 0.00000
374 1.8072 0.00000
375 1.8110 0.00000
376 1.9236 0.00000
377 1.9839 0.00000
378 2.1397 0.00000
379 2.1501 0.00000
380 2.3197 0.00000
381 2.3360 0.00000
382 2.7839 0.00000
383 2.8055 0.00000
384 2.8371 0.00000
385 2.8751 0.00000
386 3.0448 0.00000
387 3.1202 0.00000
388 3.3508 0.00000
389 3.3550 0.00000
390 3.3924 0.00000
391 3.4195 0.00000
392 3.8096 0.00000
393 3.8663 0.00000
394 4.0029 0.00000
395 4.0315 0.00000
396 4.0824 0.00000
397 4.1370 0.00000
398 4.1647 0.00000
399 4.2777 0.00000
400 4.3045 0.00000
401 4.5634 0.00000
402 4.9700 0.00000
403 5.0775 0.00000
404 5.0880 0.00000
405 5.2183 0.00000
406 5.2562 0.00000
407 5.3094 0.00000
408 5.3554 0.00000
409 5.4324 0.00000
410 5.4645 0.00000
411 5.5088 0.00000
412 5.5350 0.00000
413 5.5782 0.00000
414 5.7476 0.00000
415 5.7923 0.00000
416 5.8066 0.00000
417 5.8867 0.00000
418 5.9056 0.00000
419 5.9581 0.00000
420 5.9687 0.00000
421 6.0089 0.00000
422 6.0216 0.00000
423 6.0278 0.00000
424 6.0422 0.00000
425 6.1046 0.00000
426 6.1192 0.00000
427 6.1812 0.00000
428 6.3288 0.00000
429 6.3634 0.00000
430 6.4515 0.00000
431 6.5498 0.00000
432 6.6038 0.00000
433 6.6623 0.00000
434 6.6892 0.00000
435 6.7450 0.00000
436 6.7814 0.00000
437 6.8148 0.00000
438 6.8539 0.00000
439 6.8793 0.00000
440 6.8973 0.00000
441 6.9183 0.00000
442 6.9443 0.00000
443 6.9866 0.00000
444 7.0083 0.00000
445 7.0893 0.00000
446 7.2141 0.00000
447 7.2759 0.00000
448 7.4434 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6724 1.00000
2 -21.4991 1.00000
3 -20.8258 1.00000
4 -20.5066 1.00000
5 -10.9817 1.00000
6 -10.1952 1.00000
7 -9.5429 1.00000
8 -8.8649 1.00000
9 -8.7363 1.00000
10 -8.2558 1.00000
11 -8.2521 1.00000
12 -8.1777 1.00000
13 -7.5420 1.00000
14 -7.3668 1.00000
15 -7.3645 1.00000
16 -7.2370 1.00000
17 -7.0649 1.00000
18 -7.0307 1.00000
19 -7.0299 1.00000
20 -7.0180 1.00000
21 -7.0124 1.00000
22 -6.8535 1.00000
23 -6.8481 1.00000
24 -6.8375 1.00000
25 -6.7913 1.00000
26 -6.6940 1.00000
27 -6.6910 1.00000
28 -6.6805 1.00000
29 -6.6507 1.00000
30 -6.6284 1.00000
31 -6.6259 1.00000
32 -6.5787 1.00000
33 -6.5188 1.00000
34 -6.5034 1.00000
35 -6.4799 1.00000
36 -6.4105 1.00000
37 -6.4084 1.00000
38 -6.3906 1.00000
39 -6.3073 1.00000
40 -6.2944 1.00000
41 -6.2887 1.00000
42 -6.2648 1.00000
43 -6.2604 1.00000
44 -6.1691 1.00000
45 -6.1517 1.00000
46 -6.1393 1.00000
47 -6.1082 1.00000
48 -6.0481 1.00000
49 -6.0461 1.00000
50 -6.0055 1.00000
51 -5.9818 1.00000
52 -5.9735 1.00000
53 -5.9482 1.00000
54 -5.9459 1.00000
55 -5.9221 1.00000
56 -5.9148 1.00000
57 -5.9023 1.00000
58 -5.8934 1.00000
59 -5.8906 1.00000
60 -5.8801 1.00000
61 -5.8734 1.00000
62 -5.8670 1.00000
63 -5.8620 1.00000
64 -5.8409 1.00000
65 -5.7867 1.00000
66 -5.7781 1.00000
67 -5.7185 1.00000
68 -5.7126 1.00000
69 -5.6445 1.00000
70 -5.6240 1.00000
71 -5.6154 1.00000
72 -5.5415 1.00000
73 -5.5374 1.00000
74 -5.5224 1.00000
75 -5.5207 1.00000
76 -5.4621 1.00000
77 -5.4594 1.00000
78 -5.3396 1.00000
79 -5.3315 1.00000
80 -5.2420 1.00000
81 -5.2144 1.00000
82 -5.1650 1.00000
83 -5.1585 1.00000
84 -5.1457 1.00000
85 -5.1071 1.00000
86 -5.1007 1.00000
87 -5.0478 1.00000
88 -5.0053 1.00000
89 -4.9983 1.00000
90 -4.9833 1.00000
91 -4.9663 1.00000
92 -4.9390 1.00000
93 -4.9352 1.00000
94 -4.9096 1.00000
95 -4.8996 1.00000
96 -4.8620 1.00000
97 -4.8139 1.00000
98 -4.8097 1.00000
99 -4.7579 1.00000
100 -4.7504 1.00000
101 -4.7109 1.00000
102 -4.7074 1.00000
103 -4.6888 1.00000
104 -4.6758 1.00000
105 -4.6713 1.00000
106 -4.6372 1.00000
107 -4.6292 1.00000
108 -4.5586 1.00000
109 -4.5529 1.00000
110 -4.5305 1.00000
111 -4.5209 1.00000
112 -4.4989 1.00000
113 -4.4829 1.00000
114 -4.4389 1.00000
115 -4.4366 1.00000
116 -4.4129 1.00000
117 -4.3452 1.00000
118 -4.2989 1.00000
119 -4.2948 1.00000
120 -4.2709 1.00000
121 -4.2528 1.00000
122 -4.2293 1.00000
123 -4.1856 1.00000
124 -4.1634 1.00000
125 -4.1027 1.00000
126 -4.0954 1.00000
127 -4.0889 1.00000
128 -4.0695 1.00000
129 -4.0573 1.00000
130 -4.0420 1.00000
131 -4.0048 1.00000
132 -3.9902 1.00000
133 -3.9832 1.00000
134 -3.9686 1.00000
135 -3.9593 1.00000
136 -3.9363 1.00000
137 -3.9152 1.00000
138 -3.9042 1.00000
139 -3.8902 1.00000
140 -3.8765 1.00000
141 -3.8634 1.00000
142 -3.8509 1.00000
143 -3.8239 1.00000
144 -3.8000 1.00000
145 -3.7718 1.00000
146 -3.7263 1.00000
147 -3.6971 1.00000
148 -3.6876 1.00000
149 -3.6812 1.00000
150 -3.6727 1.00000
151 -3.6682 1.00000
152 -3.6598 1.00000
153 -3.6365 1.00000
154 -3.6030 1.00000
155 -3.6011 1.00000
156 -3.5753 1.00000
157 -3.5534 1.00000
158 -3.5481 1.00000
159 -3.5397 1.00000
160 -3.5324 1.00000
161 -3.5060 1.00000
162 -3.4793 1.00000
163 -3.4673 1.00000
164 -3.4619 1.00000
165 -3.4597 1.00000
166 -3.4456 1.00000
167 -3.4206 1.00000
168 -3.4074 1.00000
169 -3.4047 1.00000
170 -3.3814 1.00000
171 -3.3555 1.00000
172 -3.3493 1.00000
173 -3.3331 1.00000
174 -3.3161 1.00000
175 -3.3110 1.00000
176 -3.2985 1.00000
177 -3.2871 1.00000
178 -3.2820 1.00000
179 -3.2727 1.00000
180 -3.2642 1.00000
181 -3.2447 1.00000
182 -3.2078 1.00000
183 -3.1840 1.00000
184 -3.1757 1.00000
185 -3.1610 1.00000
186 -3.1553 1.00000
187 -3.1445 1.00000
188 -3.1312 1.00000
189 -3.1218 1.00000
190 -3.1171 1.00000
191 -3.1091 1.00000
192 -3.1041 1.00000
193 -3.1020 1.00000
194 -3.0849 1.00000
195 -3.0710 1.00000
196 -3.0661 1.00000
197 -3.0565 1.00000
198 -3.0164 1.00000
199 -3.0026 1.00000
200 -2.9283 1.00000
201 -2.9042 1.00000
202 -2.8888 1.00000
203 -2.8805 1.00000
204 -2.8600 1.00000
205 -2.8220 1.00000
206 -2.8123 1.00000
207 -2.7982 1.00000
208 -2.7908 1.00000
209 -2.7596 1.00000
210 -2.7455 1.00000
211 -2.6935 1.00000
212 -2.6886 1.00000
213 -2.6802 1.00000
214 -2.6608 1.00000
215 -2.6314 1.00000
216 -2.5347 1.00000
217 -2.5182 1.00000
218 -2.5141 1.00000
219 -2.5073 1.00000
220 -2.5030 1.00000
221 -2.4635 1.00000
222 -2.3600 1.00000
223 -2.3557 1.00000
224 -2.3506 1.00000
225 -2.3470 1.00000
226 -2.3398 1.00000
227 -2.3357 1.00000
228 -2.3319 1.00000
229 -2.3244 1.00000
230 -2.3094 1.00000
231 -2.3009 1.00000
232 -2.2894 1.00000
233 -2.2741 1.00000
234 -2.2445 1.00000
235 -2.2406 1.00000
236 -2.2298 1.00000
237 -2.2151 1.00000
238 -2.1464 1.00000
239 -2.1424 1.00000
240 -2.1291 1.00000
241 -2.1199 1.00000
242 -2.0822 1.00000
243 -2.0675 1.00000
244 -2.0341 1.00000
245 -1.9830 1.00000
246 -1.9623 1.00000
247 -1.9343 1.00000
248 -1.9253 1.00000
249 -1.9003 1.00000
250 -1.8801 1.00000
251 -1.8689 1.00000
252 -1.8594 1.00000
253 -1.7814 1.00000
254 -1.7674 1.00000
255 -1.7515 1.00000
256 -1.7429 1.00000
257 -1.6862 1.00000
258 -1.6797 1.00000
259 -1.5930 1.00000
260 -1.5758 1.00000
261 -1.5681 1.00000
262 -1.5525 1.00000
263 -1.5365 1.00000
264 -1.5293 1.00000
265 -1.5185 1.00000
266 -1.4869 1.00000
267 -1.4692 1.00000
268 -1.4013 1.00000
269 -1.3891 1.00000
270 -1.3647 1.00000
271 -1.3609 1.00000
272 -1.3504 1.00000
273 -1.3416 1.00000
274 -1.3108 1.00000
275 -1.3072 1.00000
276 -1.2837 1.00000
277 -1.2756 1.00000
278 -1.2738 1.00000
279 -1.2666 1.00000
280 -1.2598 1.00000
281 -1.2380 1.00000
282 -1.2310 1.00000
283 -1.2091 1.00000
284 -1.2056 1.00000
285 -1.1738 1.00000
286 -1.1552 1.00000
287 -1.1481 1.00000
288 -1.1187 1.00000
289 -1.1135 1.00000
290 -1.0780 1.00000
291 -1.0684 1.00000
292 -1.0226 1.00000
293 -1.0128 1.00000
294 -1.0106 1.00000
295 -1.0001 1.00000
296 -0.9927 1.00000
297 -0.9747 1.00000
298 -0.8511 1.00000
299 -0.8425 1.00000
300 -0.8042 1.00000
301 -0.7951 1.00000
302 -0.7849 1.00000
303 -0.7720 1.00000
304 -0.7407 1.00000
305 -0.7347 1.00000
306 -0.7226 1.00000
307 -0.6801 1.00000
308 -0.6696 1.00000
309 -0.6519 1.00000
310 -0.6096 1.00000
311 -0.6060 1.00000
312 -0.5958 1.00000
313 -0.5853 1.00000
314 -0.5530 1.00000
315 -0.5399 1.00000
316 -0.5358 1.00000
317 -0.4954 1.00000
318 -0.4813 1.00000
319 -0.4793 1.00000
320 -0.4635 1.00000
321 -0.4259 1.00000
322 -0.4167 1.00000
323 -0.3909 1.00000
324 -0.3845 1.00000
325 -0.3611 1.00000
326 -0.3595 1.00000
327 -0.3508 1.00000
328 -0.3437 1.00001
329 -0.3359 1.00002
330 -0.3082 1.00046
331 -0.3013 1.00089
332 -0.2971 1.00129
333 -0.2926 1.00190
334 -0.2818 1.00445
335 -0.2734 1.00798
336 -0.2628 1.01486
337 -0.1834 0.66649
338 -0.1666 0.38760
339 -0.1602 0.28631
340 -0.1565 0.23214
341 -0.1115 -0.03543
342 -0.1054 -0.03318
343 -0.0984 -0.02768
344 -0.0936 -0.02330
345 -0.0899 -0.01990
346 -0.0763 -0.00964
347 -0.0584 -0.00271
348 -0.0560 -0.00224
349 0.0746 -0.00000
350 0.0910 -0.00000
351 0.1021 -0.00000
352 0.1307 -0.00000
353 0.1356 -0.00000
354 0.1618 -0.00000
355 0.1666 -0.00000
356 0.1760 -0.00000
357 0.3693 -0.00000
358 0.4816 -0.00000
359 0.4983 -0.00000
360 0.5034 -0.00000
361 0.6135 -0.00000
362 0.6343 -0.00000
363 0.6824 -0.00000
364 0.6921 -0.00000
365 0.7476 -0.00000
366 0.9796 -0.00000
367 1.3270 0.00000
368 1.4373 0.00000
369 1.4398 0.00000
370 1.5424 0.00000
371 1.6179 0.00000
372 1.7277 0.00000
373 1.7512 0.00000
374 1.8062 0.00000
375 1.8076 0.00000
376 1.9488 0.00000
377 1.9823 0.00000
378 2.1345 0.00000
379 2.1463 0.00000
380 2.3157 0.00000
381 2.3282 0.00000
382 2.7856 0.00000
383 2.8151 0.00000
384 2.8299 0.00000
385 2.8696 0.00000
386 3.0366 0.00000
387 3.1209 0.00000
388 3.3525 0.00000
389 3.3548 0.00000
390 3.3817 0.00000
391 3.4168 0.00000
392 3.8346 0.00000
393 3.8396 0.00000
394 4.0042 0.00000
395 4.0228 0.00000
396 4.0917 0.00000
397 4.1358 0.00000
398 4.1536 0.00000
399 4.2927 0.00000
400 4.3009 0.00000
401 4.6359 0.00000
402 4.8785 0.00000
403 5.0795 0.00000
404 5.0892 0.00000
405 5.1673 0.00000
406 5.2477 0.00000
407 5.3074 0.00000
408 5.3582 0.00000
409 5.4266 0.00000
410 5.4578 0.00000
411 5.5080 0.00000
412 5.5506 0.00000
413 5.6065 0.00000
414 5.7637 0.00000
415 5.8006 0.00000
416 5.8391 0.00000
417 5.9025 0.00000
418 5.9293 0.00000
419 5.9764 0.00000
420 5.9906 0.00000
421 6.0212 0.00000
422 6.0241 0.00000
423 6.0278 0.00000
424 6.0458 0.00000
425 6.0998 0.00000
426 6.1369 0.00000
427 6.2011 0.00000
428 6.2642 0.00000
429 6.3654 0.00000
430 6.4337 0.00000
431 6.4717 0.00000
432 6.6160 0.00000
433 6.6692 0.00000
434 6.7172 0.00000
435 6.7652 0.00000
436 6.8025 0.00000
437 6.8081 0.00000
438 6.8388 0.00000
439 6.8789 0.00000
440 6.9110 0.00000
441 6.9299 0.00000
442 6.9541 0.00000
443 6.9945 0.00000
444 7.0459 0.00000
445 7.0665 0.00000
446 7.1666 0.00000
447 7.2023 0.00000
448 7.3393 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6724 1.00000
2 -21.4990 1.00000
3 -20.8257 1.00000
4 -20.5066 1.00000
5 -10.9817 1.00000
6 -10.1954 1.00000
7 -9.5431 1.00000
8 -8.8665 1.00000
9 -8.7345 1.00000
10 -8.2554 1.00000
11 -8.2529 1.00000
12 -8.1773 1.00000
13 -7.5411 1.00000
14 -7.3650 1.00000
15 -7.3640 1.00000
16 -7.2403 1.00000
17 -7.0642 1.00000
18 -7.0324 1.00000
19 -7.0294 1.00000
20 -7.0237 1.00000
21 -7.0131 1.00000
22 -6.8569 1.00000
23 -6.8481 1.00000
24 -6.8281 1.00000
25 -6.7923 1.00000
26 -6.6931 1.00000
27 -6.6919 1.00000
28 -6.6819 1.00000
29 -6.6513 1.00000
30 -6.6257 1.00000
31 -6.6251 1.00000
32 -6.5719 1.00000
33 -6.5187 1.00000
34 -6.5156 1.00000
35 -6.4792 1.00000
36 -6.4129 1.00000
37 -6.4108 1.00000
38 -6.3906 1.00000
39 -6.3015 1.00000
40 -6.2961 1.00000
41 -6.2917 1.00000
42 -6.2652 1.00000
43 -6.2585 1.00000
44 -6.1597 1.00000
45 -6.1528 1.00000
46 -6.1308 1.00000
47 -6.0863 1.00000
48 -6.0688 1.00000
49 -6.0399 1.00000
50 -6.0249 1.00000
51 -5.9787 1.00000
52 -5.9747 1.00000
53 -5.9494 1.00000
54 -5.9417 1.00000
55 -5.9206 1.00000
56 -5.9054 1.00000
57 -5.8970 1.00000
58 -5.8913 1.00000
59 -5.8885 1.00000
60 -5.8853 1.00000
61 -5.8722 1.00000
62 -5.8699 1.00000
63 -5.8653 1.00000
64 -5.8586 1.00000
65 -5.7848 1.00000
66 -5.7673 1.00000
67 -5.7196 1.00000
68 -5.7120 1.00000
69 -5.6468 1.00000
70 -5.6263 1.00000
71 -5.6166 1.00000
72 -5.5415 1.00000
73 -5.5363 1.00000
74 -5.5232 1.00000
75 -5.5172 1.00000
76 -5.4634 1.00000
77 -5.4611 1.00000
78 -5.3402 1.00000
79 -5.3283 1.00000
80 -5.2408 1.00000
81 -5.2142 1.00000
82 -5.1812 1.00000
83 -5.1594 1.00000
84 -5.1304 1.00000
85 -5.1036 1.00000
86 -5.1006 1.00000
87 -5.0566 1.00000
88 -5.0041 1.00000
89 -4.9943 1.00000
90 -4.9878 1.00000
91 -4.9601 1.00000
92 -4.9432 1.00000
93 -4.9274 1.00000
94 -4.9073 1.00000
95 -4.9028 1.00000
96 -4.8742 1.00000
97 -4.8183 1.00000
98 -4.8054 1.00000
99 -4.7596 1.00000
100 -4.7417 1.00000
101 -4.7081 1.00000
102 -4.7040 1.00000
103 -4.6893 1.00000
104 -4.6743 1.00000
105 -4.6682 1.00000
106 -4.6370 1.00000
107 -4.6322 1.00000
108 -4.5597 1.00000
109 -4.5515 1.00000
110 -4.5347 1.00000
111 -4.5226 1.00000
112 -4.5009 1.00000
113 -4.4765 1.00000
114 -4.4448 1.00000
115 -4.4367 1.00000
116 -4.4109 1.00000
117 -4.3437 1.00000
118 -4.3024 1.00000
119 -4.2970 1.00000
120 -4.2774 1.00000
121 -4.2523 1.00000
122 -4.2399 1.00000
123 -4.1821 1.00000
124 -4.1521 1.00000
125 -4.1017 1.00000
126 -4.0950 1.00000
127 -4.0803 1.00000
128 -4.0768 1.00000
129 -4.0534 1.00000
130 -4.0337 1.00000
131 -4.0044 1.00000
132 -3.9954 1.00000
133 -3.9838 1.00000
134 -3.9603 1.00000
135 -3.9559 1.00000
136 -3.9265 1.00000
137 -3.9132 1.00000
138 -3.9039 1.00000
139 -3.8990 1.00000
140 -3.8847 1.00000
141 -3.8686 1.00000
142 -3.8580 1.00000
143 -3.8318 1.00000
144 -3.8158 1.00000
145 -3.7730 1.00000
146 -3.7155 1.00000
147 -3.6881 1.00000
148 -3.6806 1.00000
149 -3.6774 1.00000
150 -3.6732 1.00000
151 -3.6666 1.00000
152 -3.6550 1.00000
153 -3.6351 1.00000
154 -3.6020 1.00000
155 -3.5967 1.00000
156 -3.5720 1.00000
157 -3.5574 1.00000
158 -3.5553 1.00000
159 -3.5402 1.00000
160 -3.5324 1.00000
161 -3.5064 1.00000
162 -3.4908 1.00000
163 -3.4732 1.00000
164 -3.4690 1.00000
165 -3.4631 1.00000
166 -3.4544 1.00000
167 -3.4272 1.00000
168 -3.4194 1.00000
169 -3.4037 1.00000
170 -3.3754 1.00000
171 -3.3521 1.00000
172 -3.3487 1.00000
173 -3.3399 1.00000
174 -3.3242 1.00000
175 -3.3150 1.00000
176 -3.3011 1.00000
177 -3.2987 1.00000
178 -3.2829 1.00000
179 -3.2753 1.00000
180 -3.2610 1.00000
181 -3.2422 1.00000
182 -3.2014 1.00000
183 -3.1888 1.00000
184 -3.1794 1.00000
185 -3.1596 1.00000
186 -3.1546 1.00000
187 -3.1434 1.00000
188 -3.1372 1.00000
189 -3.1164 1.00000
190 -3.1100 1.00000
191 -3.1029 1.00000
192 -3.0949 1.00000
193 -3.0855 1.00000
194 -3.0830 1.00000
195 -3.0771 1.00000
196 -3.0654 1.00000
197 -3.0489 1.00000
198 -3.0035 1.00000
199 -2.9882 1.00000
200 -2.9266 1.00000
201 -2.9084 1.00000
202 -2.8999 1.00000
203 -2.8690 1.00000
204 -2.8486 1.00000
205 -2.8178 1.00000
206 -2.8110 1.00000
207 -2.7993 1.00000
208 -2.7918 1.00000
209 -2.7668 1.00000
210 -2.7422 1.00000
211 -2.6974 1.00000
212 -2.6923 1.00000
213 -2.6827 1.00000
214 -2.6631 1.00000
215 -2.6480 1.00000
216 -2.5291 1.00000
217 -2.5237 1.00000
218 -2.5153 1.00000
219 -2.5092 1.00000
220 -2.4849 1.00000
221 -2.4697 1.00000
222 -2.3632 1.00000
223 -2.3580 1.00000
224 -2.3517 1.00000
225 -2.3467 1.00000
226 -2.3385 1.00000
227 -2.3324 1.00000
228 -2.3268 1.00000
229 -2.3253 1.00000
230 -2.3149 1.00000
231 -2.3025 1.00000
232 -2.2855 1.00000
233 -2.2751 1.00000
234 -2.2427 1.00000
235 -2.2350 1.00000
236 -2.2302 1.00000
237 -2.2165 1.00000
238 -2.1547 1.00000
239 -2.1452 1.00000
240 -2.1166 1.00000
241 -2.1121 1.00000
242 -2.0838 1.00000
243 -2.0620 1.00000
244 -2.0523 1.00000
245 -1.9835 1.00000
246 -1.9643 1.00000
247 -1.9315 1.00000
248 -1.9244 1.00000
249 -1.8913 1.00000
250 -1.8807 1.00000
251 -1.8731 1.00000
252 -1.8637 1.00000
253 -1.7805 1.00000
254 -1.7666 1.00000
255 -1.7458 1.00000
256 -1.7436 1.00000
257 -1.6837 1.00000
258 -1.6788 1.00000
259 -1.5900 1.00000
260 -1.5769 1.00000
261 -1.5703 1.00000
262 -1.5486 1.00000
263 -1.5445 1.00000
264 -1.5284 1.00000
265 -1.5181 1.00000
266 -1.4883 1.00000
267 -1.4662 1.00000
268 -1.3987 1.00000
269 -1.3807 1.00000
270 -1.3712 1.00000
271 -1.3636 1.00000
272 -1.3573 1.00000
273 -1.3450 1.00000
274 -1.3074 1.00000
275 -1.3072 1.00000
276 -1.2862 1.00000
277 -1.2758 1.00000
278 -1.2724 1.00000
279 -1.2619 1.00000
280 -1.2587 1.00000
281 -1.2360 1.00000
282 -1.2317 1.00000
283 -1.2136 1.00000
284 -1.2008 1.00000
285 -1.1714 1.00000
286 -1.1601 1.00000
287 -1.1466 1.00000
288 -1.1246 1.00000
289 -1.1065 1.00000
290 -1.0756 1.00000
291 -1.0715 1.00000
292 -1.0198 1.00000
293 -1.0114 1.00000
294 -1.0102 1.00000
295 -1.0026 1.00000
296 -0.9914 1.00000
297 -0.9773 1.00000
298 -0.8464 1.00000
299 -0.8393 1.00000
300 -0.8220 1.00000
301 -0.7971 1.00000
302 -0.7876 1.00000
303 -0.7757 1.00000
304 -0.7398 1.00000
305 -0.7338 1.00000
306 -0.7219 1.00000
307 -0.6828 1.00000
308 -0.6698 1.00000
309 -0.6462 1.00000
310 -0.6107 1.00000
311 -0.6050 1.00000
312 -0.6016 1.00000
313 -0.5840 1.00000
314 -0.5530 1.00000
315 -0.5398 1.00000
316 -0.5384 1.00000
317 -0.4938 1.00000
318 -0.4828 1.00000
319 -0.4783 1.00000
320 -0.4657 1.00000
321 -0.4292 1.00000
322 -0.4173 1.00000
323 -0.3856 1.00000
324 -0.3841 1.00000
325 -0.3635 1.00000
326 -0.3603 1.00000
327 -0.3503 1.00000
328 -0.3461 1.00001
329 -0.3409 1.00001
330 -0.3064 1.00055
331 -0.3006 1.00094
332 -0.2949 1.00156
333 -0.2915 1.00208
334 -0.2852 1.00346
335 -0.2632 1.01450
336 -0.2629 1.01479
337 -0.1784 0.58560
338 -0.1630 0.32919
339 -0.1583 0.25811
340 -0.1510 0.16116
341 -0.1061 -0.03359
342 -0.0982 -0.02758
343 -0.0943 -0.02401
344 -0.0901 -0.02012
345 -0.0881 -0.01833
346 -0.0803 -0.01219
347 -0.0573 -0.00249
348 -0.0563 -0.00229
349 0.0874 -0.00000
350 0.0941 -0.00000
351 0.1021 -0.00000
352 0.1225 -0.00000
353 0.1238 -0.00000
354 0.1597 -0.00000
355 0.1636 -0.00000
356 0.1762 -0.00000
357 0.3662 -0.00000
358 0.4858 -0.00000
359 0.4992 -0.00000
360 0.5012 -0.00000
361 0.6109 -0.00000
362 0.6299 -0.00000
363 0.6843 -0.00000
364 0.6883 -0.00000
365 0.7427 -0.00000
366 0.9733 -0.00000
367 1.3212 0.00000
368 1.4389 0.00000
369 1.4449 0.00000
370 1.5360 0.00000
371 1.6223 0.00000
372 1.7299 0.00000
373 1.7489 0.00000
374 1.8058 0.00000
375 1.8081 0.00000
376 1.9459 0.00000
377 1.9959 0.00000
378 2.1336 0.00000
379 2.1412 0.00000
380 2.3173 0.00000
381 2.3257 0.00000
382 2.7919 0.00000
383 2.8175 0.00000
384 2.8381 0.00000
385 2.8583 0.00000
386 3.0277 0.00000
387 3.1227 0.00000
388 3.3524 0.00000
389 3.3563 0.00000
390 3.3872 0.00000
391 3.4153 0.00000
392 3.8305 0.00000
393 3.8472 0.00000
394 3.9876 0.00000
395 4.0473 0.00000
396 4.0820 0.00000
397 4.1304 0.00000
398 4.1477 0.00000
399 4.2920 0.00000
400 4.3039 0.00000
401 4.6244 0.00000
402 4.8791 0.00000
403 5.0748 0.00000
404 5.0890 0.00000
405 5.1794 0.00000
406 5.2705 0.00000
407 5.2891 0.00000
408 5.3633 0.00000
409 5.4434 0.00000
410 5.4631 0.00000
411 5.5020 0.00000
412 5.5378 0.00000
413 5.6300 0.00000
414 5.7699 0.00000
415 5.7950 0.00000
416 5.8271 0.00000
417 5.8962 0.00000
418 5.9371 0.00000
419 5.9714 0.00000
420 5.9894 0.00000
421 6.0163 0.00000
422 6.0262 0.00000
423 6.0339 0.00000
424 6.0489 0.00000
425 6.0887 0.00000
426 6.1211 0.00000
427 6.1501 0.00000
428 6.2660 0.00000
429 6.3649 0.00000
430 6.4449 0.00000
431 6.4728 0.00000
432 6.6016 0.00000
433 6.6732 0.00000
434 6.7210 0.00000
435 6.7614 0.00000
436 6.8061 0.00000
437 6.8110 0.00000
438 6.8289 0.00000
439 6.8536 0.00000
440 6.8906 0.00000
441 6.9496 0.00000
442 6.9667 0.00000
443 6.9887 0.00000
444 7.0271 0.00000
445 7.1033 0.00000
446 7.1514 0.00000
447 7.2283 0.00000
448 7.4341 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6724 1.00000
2 -21.4991 1.00000
3 -20.8258 1.00000
4 -20.5066 1.00000
5 -10.9817 1.00000
6 -10.1949 1.00000
7 -9.0882 1.00000
8 -9.0811 1.00000
9 -9.0696 1.00000
10 -8.7351 1.00000
11 -7.7384 1.00000
12 -7.7323 1.00000
13 -7.7270 1.00000
14 -7.3860 1.00000
15 -7.3822 1.00000
16 -7.3789 1.00000
17 -6.9285 1.00000
18 -6.9226 1.00000
19 -6.9159 1.00000
20 -6.8997 1.00000
21 -6.8966 1.00000
22 -6.8929 1.00000
23 -6.8376 1.00000
24 -6.6930 1.00000
25 -6.6369 1.00000
26 -6.6246 1.00000
27 -6.6186 1.00000
28 -6.6066 1.00000
29 -6.5990 1.00000
30 -6.5943 1.00000
31 -6.5691 1.00000
32 -6.5496 1.00000
33 -6.5485 1.00000
34 -6.5438 1.00000
35 -6.5393 1.00000
36 -6.5379 1.00000
37 -6.5232 1.00000
38 -6.4150 1.00000
39 -6.4055 1.00000
40 -6.3990 1.00000
41 -6.3910 1.00000
42 -6.3864 1.00000
43 -6.3802 1.00000
44 -6.3503 1.00000
45 -6.3422 1.00000
46 -6.3400 1.00000
47 -6.1165 1.00000
48 -6.1031 1.00000
49 -6.1016 1.00000
50 -6.0972 1.00000
51 -6.0943 1.00000
52 -6.0920 1.00000
53 -6.0313 1.00000
54 -5.9778 1.00000
55 -5.9709 1.00000
56 -5.9635 1.00000
57 -5.9085 1.00000
58 -5.8965 1.00000
59 -5.8933 1.00000
60 -5.8917 1.00000
61 -5.8838 1.00000
62 -5.8478 1.00000
63 -5.6248 1.00000
64 -5.6216 1.00000
65 -5.6053 1.00000
66 -5.5946 1.00000
67 -5.5926 1.00000
68 -5.5881 1.00000
69 -5.5855 1.00000
70 -5.5819 1.00000
71 -5.5764 1.00000
72 -5.5604 1.00000
73 -5.5529 1.00000
74 -5.5509 1.00000
75 -5.4627 1.00000
76 -5.4593 1.00000
77 -5.4533 1.00000
78 -5.4497 1.00000
79 -5.4462 1.00000
80 -5.4458 1.00000
81 -5.3405 1.00000
82 -5.3230 1.00000
83 -5.3145 1.00000
84 -5.1666 1.00000
85 -5.1165 1.00000
86 -5.1074 1.00000
87 -5.0792 1.00000
88 -4.9931 1.00000
89 -4.9829 1.00000
90 -4.9780 1.00000
91 -4.9710 1.00000
92 -4.9665 1.00000
93 -4.9611 1.00000
94 -4.9506 1.00000
95 -4.9455 1.00000
96 -4.9432 1.00000
97 -4.9369 1.00000
98 -4.8965 1.00000
99 -4.8290 1.00000
100 -4.8271 1.00000
101 -4.8239 1.00000
102 -4.7235 1.00000
103 -4.6488 1.00000
104 -4.6363 1.00000
105 -4.6302 1.00000
106 -4.6281 1.00000
107 -4.6210 1.00000
108 -4.6163 1.00000
109 -4.6021 1.00000
110 -4.4914 1.00000
111 -4.4859 1.00000
112 -4.4786 1.00000
113 -4.4307 1.00000
114 -4.3697 1.00000
115 -4.3589 1.00000
116 -4.3074 1.00000
117 -4.2739 1.00000
118 -4.2632 1.00000
119 -4.2578 1.00000
120 -4.2493 1.00000
121 -4.2413 1.00000
122 -4.2345 1.00000
123 -4.2302 1.00000
124 -4.2278 1.00000
125 -4.2242 1.00000
126 -4.2188 1.00000
127 -4.2109 1.00000
128 -4.1556 1.00000
129 -3.9795 1.00000
130 -3.9560 1.00000
131 -3.9476 1.00000
132 -3.9407 1.00000
133 -3.9248 1.00000
134 -3.9208 1.00000
135 -3.9148 1.00000
136 -3.9068 1.00000
137 -3.8665 1.00000
138 -3.8634 1.00000
139 -3.8462 1.00000
140 -3.7933 1.00000
141 -3.7831 1.00000
142 -3.7777 1.00000
143 -3.7692 1.00000
144 -3.7662 1.00000
145 -3.7515 1.00000
146 -3.7365 1.00000
147 -3.6980 1.00000
148 -3.6882 1.00000
149 -3.6777 1.00000
150 -3.6734 1.00000
151 -3.6655 1.00000
152 -3.6597 1.00000
153 -3.6495 1.00000
154 -3.6282 1.00000
155 -3.6240 1.00000
156 -3.6153 1.00000
157 -3.6089 1.00000
158 -3.5954 1.00000
159 -3.5838 1.00000
160 -3.5763 1.00000
161 -3.5484 1.00000
162 -3.5366 1.00000
163 -3.5138 1.00000
164 -3.4978 1.00000
165 -3.4635 1.00000
166 -3.4587 1.00000
167 -3.4346 1.00000
168 -3.4167 1.00000
169 -3.4041 1.00000
170 -3.3991 1.00000
171 -3.3951 1.00000
172 -3.3824 1.00000
173 -3.3764 1.00000
174 -3.3757 1.00000
175 -3.3689 1.00000
176 -3.3608 1.00000
177 -3.3294 1.00000
178 -3.3195 1.00000
179 -3.3177 1.00000
180 -3.3058 1.00000
181 -3.2934 1.00000
182 -3.2784 1.00000
183 -3.2699 1.00000
184 -3.2408 1.00000
185 -3.2340 1.00000
186 -3.2164 1.00000
187 -3.2024 1.00000
188 -3.1953 1.00000
189 -3.1724 1.00000
190 -3.1332 1.00000
191 -3.1132 1.00000
192 -3.0586 1.00000
193 -3.0539 1.00000
194 -3.0483 1.00000
195 -3.0433 1.00000
196 -3.0213 1.00000
197 -2.9644 1.00000
198 -2.9517 1.00000
199 -2.9411 1.00000
200 -2.9290 1.00000
201 -2.9236 1.00000
202 -2.9004 1.00000
203 -2.8757 1.00000
204 -2.8676 1.00000
205 -2.8542 1.00000
206 -2.8100 1.00000
207 -2.7935 1.00000
208 -2.7818 1.00000
209 -2.7565 1.00000
210 -2.7483 1.00000
211 -2.6663 1.00000
212 -2.6461 1.00000
213 -2.6281 1.00000
214 -2.3934 1.00000
215 -2.3872 1.00000
216 -2.3799 1.00000
217 -2.3158 1.00000
218 -2.3053 1.00000
219 -2.3007 1.00000
220 -2.2981 1.00000
221 -2.2937 1.00000
222 -2.2924 1.00000
223 -2.2630 1.00000
224 -2.2531 1.00000
225 -2.2498 1.00000
226 -2.2151 1.00000
227 -2.2003 1.00000
228 -2.1938 1.00000
229 -2.1881 1.00000
230 -2.1624 1.00000
231 -2.1558 1.00000
232 -2.1448 1.00000
233 -2.1417 1.00000
234 -2.1344 1.00000
235 -2.1288 1.00000
236 -2.1104 1.00000
237 -2.1030 1.00000
238 -2.0947 1.00000
239 -2.0330 1.00000
240 -2.0239 1.00000
241 -2.0166 1.00000
242 -2.0090 1.00000
243 -2.0001 1.00000
244 -1.9982 1.00000
245 -1.9870 1.00000
246 -1.9594 1.00000
247 -1.9109 1.00000
248 -1.8834 1.00000
249 -1.8753 1.00000
250 -1.8720 1.00000
251 -1.8637 1.00000
252 -1.8489 1.00000
253 -1.8427 1.00000
254 -1.8398 1.00000
255 -1.8298 1.00000
256 -1.8162 1.00000
257 -1.8012 1.00000
258 -1.7840 1.00000
259 -1.7791 1.00000
260 -1.7746 1.00000
261 -1.7468 1.00000
262 -1.5529 1.00000
263 -1.5233 1.00000
264 -1.4756 1.00000
265 -1.4406 1.00000
266 -1.4269 1.00000
267 -1.4156 1.00000
268 -1.3797 1.00000
269 -1.3772 1.00000
270 -1.3667 1.00000
271 -1.3659 1.00000
272 -1.3523 1.00000
273 -1.3444 1.00000
274 -1.2672 1.00000
275 -1.2584 1.00000
276 -1.2482 1.00000
277 -1.1692 1.00000
278 -1.1591 1.00000
279 -1.1540 1.00000
280 -1.1512 1.00000
281 -1.1469 1.00000
282 -1.1423 1.00000
283 -1.1375 1.00000
284 -1.1164 1.00000
285 -1.0966 1.00000
286 -1.0399 1.00000
287 -1.0204 1.00000
288 -1.0034 1.00000
289 -1.0013 1.00000
290 -0.9985 1.00000
291 -0.9954 1.00000
292 -0.9872 1.00000
293 -0.9811 1.00000
294 -0.9777 1.00000
295 -0.9728 1.00000
296 -0.9633 1.00000
297 -0.9564 1.00000
298 -0.9500 1.00000
299 -0.9447 1.00000
300 -0.9376 1.00000
301 -0.8885 1.00000
302 -0.8601 1.00000
303 -0.8353 1.00000
304 -0.7894 1.00000
305 -0.7053 1.00000
306 -0.6977 1.00000
307 -0.6954 1.00000
308 -0.6892 1.00000
309 -0.6815 1.00000
310 -0.6742 1.00000
311 -0.5884 1.00000
312 -0.5802 1.00000
313 -0.5791 1.00000
314 -0.5111 1.00000
315 -0.5077 1.00000
316 -0.5046 1.00000
317 -0.5011 1.00000
318 -0.4915 1.00000
319 -0.4837 1.00000
320 -0.4713 1.00000
321 -0.4671 1.00000
322 -0.4581 1.00000
323 -0.4192 1.00000
324 -0.4053 1.00000
325 -0.4005 1.00000
326 -0.3970 1.00000
327 -0.3938 1.00000
328 -0.3900 1.00000
329 -0.3652 1.00000
330 -0.3575 1.00000
331 -0.3546 1.00000
332 -0.3468 1.00001
333 -0.3434 1.00001
334 -0.3411 1.00001
335 -0.3360 1.00002
336 -0.3324 1.00003
337 -0.3254 1.00007
338 -0.3215 1.00011
339 -0.3094 1.00041
340 -0.3032 1.00074
341 -0.2989 1.00110
342 -0.2737 1.00780
343 -0.2427 1.03225
344 -0.0654 -0.00464
345 -0.0587 -0.00279
346 -0.0555 -0.00214
347 -0.0516 -0.00155
348 -0.0458 -0.00092
349 -0.0385 -0.00046
350 -0.0086 -0.00002
351 -0.0045 -0.00001
352 0.0047 -0.00000
353 0.2672 -0.00000
354 0.2733 -0.00000
355 0.2835 -0.00000
356 0.2912 -0.00000
357 0.2937 -0.00000
358 0.2976 -0.00000
359 0.5008 -0.00000
360 0.5037 -0.00000
361 0.5146 -0.00000
362 0.5195 -0.00000
363 0.5244 -0.00000
364 0.5274 -0.00000
365 0.6298 -0.00000
366 0.6549 -0.00000
367 0.6721 -0.00000
368 0.9418 -0.00000
369 1.0547 -0.00000
370 1.0820 -0.00000
371 1.1633 0.00000
372 1.5368 0.00000
373 1.5608 0.00000
374 1.5646 0.00000
375 1.5773 0.00000
376 1.6281 0.00000
377 1.6658 0.00000
378 2.5874 0.00000
379 2.6243 0.00000
380 2.6650 0.00000
381 2.7340 0.00000
382 2.7794 0.00000
383 2.8278 0.00000
384 3.1237 0.00000
385 3.1261 0.00000
386 3.1347 0.00000
387 3.5929 0.00000
388 3.6052 0.00000
389 3.6120 0.00000
390 3.7834 0.00000
391 3.8396 0.00000
392 3.8574 0.00000
393 3.8629 0.00000
394 3.9051 0.00000
395 3.9403 0.00000
396 4.0643 0.00000
397 4.0791 0.00000
398 4.1008 0.00000
399 4.4728 0.00000
400 4.4830 0.00000
401 4.4964 0.00000
402 4.5766 0.00000
403 4.7268 0.00000
404 4.7747 0.00000
405 4.7817 0.00000
406 4.9730 0.00000
407 5.1528 0.00000
408 5.2954 0.00000
409 5.3605 0.00000
410 5.3996 0.00000
411 5.4798 0.00000
412 5.5324 0.00000
413 5.7349 0.00000
414 5.7671 0.00000
415 5.7820 0.00000
416 5.8145 0.00000
417 5.8986 0.00000
418 5.9259 0.00000
419 5.9465 0.00000
420 6.0070 0.00000
421 6.0285 0.00000
422 6.0745 0.00000
423 6.1059 0.00000
424 6.2006 0.00000
425 6.2393 0.00000
426 6.3946 0.00000
427 6.4324 0.00000
428 6.4569 0.00000
429 6.4816 0.00000
430 6.5045 0.00000
431 6.5353 0.00000
432 6.5467 0.00000
433 6.5836 0.00000
434 6.6078 0.00000
435 6.6667 0.00000
436 6.6943 0.00000
437 6.7839 0.00000
438 6.8493 0.00000
439 6.9090 0.00000
440 6.9899 0.00000
441 7.0404 0.00000
442 7.0797 0.00000
443 7.2802 0.00000
444 7.4070 0.00000
445 7.4654 0.00000
446 7.5554 0.00000
447 7.8781 0.00000
448 7.9321 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
-6.677 0.000 -0.000 -0.012 -0.000 -6.775 0.000 -0.000
0.000 -6.558 -0.001 0.000 -0.011 0.000 -6.659 -0.001
-0.000 -0.001 -6.551 0.000 -0.000 -0.000 -0.001 -6.652
-0.012 0.000 0.000 -6.560 0.000 -0.012 0.000 0.000
-0.000 -0.011 -0.000 0.000 -6.677 -0.000 -0.010 -0.000
-6.775 0.000 -0.000 -0.012 -0.000 -6.856 0.000 -0.000
0.000 -6.659 -0.001 0.000 -0.010 0.000 -6.743 -0.001
-0.000 -0.001 -6.652 0.000 -0.000 -0.000 -0.001 -6.736
-0.012 0.000 0.000 -6.660 0.000 -0.012 0.000 0.000
-0.000 -0.010 -0.000 0.000 -6.775 -0.000 -0.010 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053
-0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005
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 -0.005 -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
-6.677 0.000 -0.000 -0.012 -0.000 -6.775 0.000 -0.000
0.000 -6.558 -0.001 0.000 -0.011 0.000 -6.659 -0.001
-0.000 -0.001 -6.551 0.000 -0.000 -0.000 -0.001 -6.652
-0.012 0.000 0.000 -6.560 0.000 -0.012 0.000 0.000
-0.000 -0.011 -0.000 0.000 -6.677 -0.000 -0.010 -0.000
-6.775 0.000 -0.000 -0.012 -0.000 -6.856 0.000 -0.000
0.000 -6.659 -0.001 0.000 -0.010 0.000 -6.743 -0.001
-0.000 -0.001 -6.652 0.000 -0.000 -0.000 -0.001 -6.736
-0.012 0.000 0.000 -6.660 0.000 -0.012 0.000 0.000
-0.000 -0.010 -0.000 0.000 -6.775 -0.000 -0.010 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053
-0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005
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 -0.005 -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
3.144 -0.002 0.001 -0.228 -0.006 -2.114 0.001 -0.001 0.049 0.004 0.001 -0.000 0.001 0.000 -0.050 -0.000
-0.002 4.056 -0.018 0.003 -0.221 0.002 -2.239 0.008 -0.001 0.052 -0.008 0.002 -0.266 -0.001 -0.001 0.016
0.001 -0.018 4.340 0.008 -0.015 -0.001 0.009 -2.762 -0.005 0.011 0.861 -0.143 -0.000 -0.327 -0.000 0.000
-0.228 0.003 0.008 4.023 0.003 0.057 -0.001 -0.005 -2.222 -0.001 0.004 -0.001 0.000 -0.000 -0.266 -0.000
-0.006 -0.221 -0.015 0.003 3.150 0.004 0.044 0.011 -0.001 -2.120 -0.005 0.000 -0.051 0.001 0.001 0.003
-2.114 0.002 -0.001 0.057 0.004 2.715 -0.001 0.001 0.072 -0.002 -0.001 0.000 -0.001 -0.000 0.050 0.000
0.001 -2.239 0.009 -0.001 0.044 -0.001 2.256 -0.002 -0.000 0.076 0.005 -0.001 0.251 0.002 0.000 -0.017
-0.001 0.008 -2.762 -0.005 0.011 0.001 -0.002 2.959 0.003 -0.008 -0.747 0.099 0.000 0.381 0.001 0.000
0.049 -0.001 -0.005 -2.222 -0.001 0.072 -0.000 0.003 2.250 -0.001 -0.003 0.000 -0.000 -0.000 0.252 -0.000
0.004 0.052 0.011 -0.001 -2.120 -0.002 0.076 -0.008 -0.001 2.722 0.005 -0.000 0.049 -0.000 -0.001 -0.003
0.001 -0.008 0.861 0.004 -0.005 -0.001 0.005 -0.747 -0.003 0.005 2.319 -0.470 0.001 0.189 -0.001 -0.000
-0.000 0.002 -0.143 -0.001 0.000 0.000 -0.001 0.099 0.000 -0.000 -0.470 0.118 -0.000 -0.068 0.000 0.000
0.001 -0.266 -0.000 0.000 -0.051 -0.001 0.251 0.000 -0.000 0.049 0.001 -0.000 0.280 0.000 -0.000 -0.014
0.000 -0.001 -0.327 -0.000 0.001 -0.000 0.002 0.381 -0.000 -0.000 0.189 -0.068 0.000 0.154 -0.000 -0.000
-0.050 -0.001 -0.000 -0.266 0.001 0.050 0.000 0.001 0.252 -0.001 -0.001 0.000 -0.000 -0.000 0.281 0.000
-0.000 0.016 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 0.008 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 0.016 -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) -37.75766
E6 (eV) : -19.9640
E8 (eV) : -17.7936
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389612.39262389072.51494************ -329.59182 -163.75764 -19.42478
Hartree399876.26247399424.31408************ -237.75874 -150.58770 19.53570
E(xc) -2991.48686 -2991.62353 -3010.45180 -0.35928 -0.19648 -0.12596
Local ************************807712.44518 551.74317 307.29041 -2.74034
n-local 309.42768 307.93508 245.16948 1.11366 1.86576 -0.51842
augment 3336.32315 3336.38904 3450.35398 0.33578 -0.22676 -0.43125
Kinetic 9863.08638 9856.52127 10171.87649 13.75947 4.46541 1.88608
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73494 -39.67123 -26.74053 0.02039 0.01777 -0.01917
-------------------------------------------------------------------------------------
Total -63.71069 -65.58101 6.64700 -0.73738 -1.12922 -1.83814
in kB -33.00577 -33.97470 3.44353 -0.38200 -0.58500 -0.95226
external pressure = -21.18 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.111E+01 0.829E-01 0.287E+04 0.109E+01 -.450E-01 -.287E+04 0.303E-01 -.329E-01 -.102E+01 -.760E-03 0.880E-04 0.183E-01
0.421E+00 -.945E+00 0.288E+04 -.400E+00 0.933E+00 -.288E+04 -.115E-01 0.362E-02 -.101E+01 -.432E-03 0.591E-03 0.184E-01
0.183E+00 -.542E+00 0.287E+04 -.158E+00 0.570E+00 -.287E+04 -.261E-01 -.342E-01 -.104E+01 0.187E-03 0.193E-03 0.185E-01
0.125E+01 -.254E+01 0.287E+04 -.125E+01 0.252E+01 -.287E+04 -.125E-01 0.215E-01 -.105E+01 0.570E-03 0.747E-03 0.190E-01
0.527E+00 0.213E+01 0.287E+04 -.528E+00 -.210E+01 -.287E+04 0.743E-02 -.399E-01 -.105E+01 -.449E-03 -.128E-02 0.187E-01
0.166E+00 0.951E+00 0.287E+04 -.150E+00 -.952E+00 -.287E+04 -.203E-01 -.236E-02 -.112E+01 -.410E-04 0.144E-03 0.198E-01
-.141E+01 0.259E+01 0.287E+04 0.140E+01 -.255E+01 -.287E+04 0.183E-01 -.487E-01 -.106E+01 -.251E-03 -.815E-03 0.192E-01
0.221E+01 0.390E+00 0.287E+04 -.218E+01 -.393E+00 -.287E+04 -.375E-01 0.461E-02 -.109E+01 -.129E-03 -.422E-03 0.189E-01
-.238E+00 -.187E+01 0.287E+04 0.227E+00 0.186E+01 -.287E+04 0.941E-02 0.298E-02 -.103E+01 0.168E-03 0.129E-02 0.194E-01
-.432E+00 -.947E+00 0.288E+04 0.402E+00 0.973E+00 -.288E+04 0.399E-01 -.246E-01 -.103E+01 -.203E-03 0.154E-03 0.184E-01
-.165E+01 -.725E+00 0.287E+04 0.162E+01 0.720E+00 -.287E+04 0.306E-01 0.410E-03 -.100E+01 -.305E-03 0.108E-02 0.189E-01
0.124E+01 -.166E+01 0.288E+04 -.123E+01 0.168E+01 -.288E+04 -.221E-01 -.192E-01 -.106E+01 0.776E-03 0.190E-03 0.186E-01
-.177E+01 0.168E+01 0.287E+04 0.175E+01 -.169E+01 -.287E+04 0.172E-01 -.365E-02 -.107E+01 0.167E-03 0.314E-03 0.198E-01
-.296E+00 0.130E+01 0.288E+04 0.306E+00 -.129E+01 -.288E+04 -.178E-01 -.166E-01 -.105E+01 0.570E-03 -.814E-03 0.190E-01
-.613E+00 0.709E+00 0.287E+04 0.604E+00 -.731E+00 -.287E+04 0.226E-01 0.246E-01 -.987E+00 0.300E-05 -.166E-03 0.191E-01
0.127E+01 0.529E+00 0.288E+04 -.127E+01 -.521E+00 -.288E+04 0.866E-03 -.211E-02 -.103E+01 0.123E-03 -.129E-02 0.185E-01
-.777E+00 -.224E+01 0.106E+04 0.766E+00 0.226E+01 -.106E+04 0.317E-01 -.212E-01 -.347E+00 -.826E-04 0.803E-03 0.595E-01
-.376E+01 0.327E-01 0.107E+04 0.377E+01 0.202E-01 -.107E+04 0.223E-01 -.520E-01 -.433E+00 -.717E-03 -.151E-02 0.599E-01
-.282E+01 -.407E+01 0.107E+04 0.285E+01 0.407E+01 -.107E+04 -.310E-01 0.137E-01 -.420E+00 -.553E-03 0.382E-03 0.593E-01
0.356E+01 0.299E+00 0.107E+04 -.355E+01 -.254E+00 -.107E+04 0.653E-03 -.370E-01 -.349E+00 -.128E-03 -.103E-02 0.597E-01
0.723E-01 0.188E+01 0.106E+04 -.511E-01 -.188E+01 -.106E+04 -.211E-01 -.724E-02 -.375E+00 0.116E-03 0.113E-02 0.596E-01
0.461E+01 0.449E+01 0.106E+04 -.451E+01 -.448E+01 -.106E+04 -.118E+00 -.628E-02 -.481E+00 0.197E-03 -.839E-03 0.599E-01
0.574E+00 -.295E+01 0.107E+04 -.541E+00 0.295E+01 -.107E+04 -.437E-01 0.223E-01 -.354E+00 -.404E-03 0.674E-03 0.595E-01
-.591E+00 0.322E+01 0.106E+04 0.637E+00 -.317E+01 -.106E+04 -.218E-01 -.419E-01 -.488E+00 -.829E-03 -.988E-03 0.600E-01
-.320E+01 -.883E+00 0.108E+04 0.318E+01 0.906E+00 -.108E+04 0.505E-02 0.238E-02 -.452E+00 0.155E-03 -.134E-02 0.597E-01
0.215E+00 -.685E+01 0.107E+04 -.212E+00 0.681E+01 -.107E+04 -.119E-01 0.544E-01 -.410E+00 0.379E-04 0.776E-03 0.598E-01
0.319E+01 0.241E+00 0.108E+04 -.320E+01 -.237E+00 -.108E+04 -.445E-02 0.403E-02 -.313E+00 0.687E-03 -.900E-03 0.598E-01
0.324E+01 -.496E+01 0.107E+04 -.327E+01 0.494E+01 -.107E+04 0.225E-01 0.112E-01 -.364E+00 0.603E-03 0.128E-02 0.601E-01
-.425E+01 0.513E+01 0.106E+04 0.420E+01 -.512E+01 -.106E+04 0.721E-01 -.281E-01 -.441E+00 -.250E-03 -.953E-03 0.607E-01
-.341E-01 0.223E+01 0.106E+04 0.229E-02 -.226E+01 -.106E+04 0.317E-01 0.105E-02 -.412E+00 0.761E-03 0.184E-02 0.603E-01
0.728E+00 0.649E+01 0.107E+04 -.749E+00 -.651E+01 -.107E+04 -.825E-02 0.738E-02 -.446E+00 0.888E-03 -.519E-03 0.601E-01
-.543E+00 -.201E+01 0.105E+04 0.522E+00 0.193E+01 -.105E+04 0.334E-01 0.609E-01 -.517E+00 -.472E-03 0.121E-02 0.608E-01
0.112E+02 0.167E+02 -.741E+03 -.112E+02 -.167E+02 0.740E+03 -.112E-01 0.531E-01 0.314E+00 0.399E-03 -.943E-03 0.598E-01
0.152E+02 -.568E+01 -.732E+03 -.152E+02 0.568E+01 0.732E+03 0.423E-01 0.411E-03 0.396E+00 0.500E-03 -.368E-03 0.604E-01
0.807E+01 0.842E+01 -.770E+03 -.813E+01 -.842E+01 0.770E+03 0.102E+00 0.134E-01 0.387E+00 -.169E-03 -.118E-02 0.602E-01
0.563E+00 -.445E+01 -.771E+03 -.596E+00 0.445E+01 0.771E+03 0.483E-01 -.816E-02 0.421E+00 -.426E-03 -.101E-02 0.600E-01
0.279E+01 0.152E+02 -.783E+03 -.280E+01 -.152E+02 0.783E+03 0.164E-01 0.329E-01 0.381E+00 0.105E-02 0.146E-02 0.589E-01
-.471E+01 -.552E+01 -.786E+03 0.473E+01 0.551E+01 0.786E+03 -.139E-01 0.170E-01 0.446E+00 -.634E-03 0.768E-03 0.593E-01
0.256E+01 0.529E+01 -.786E+03 -.256E+01 -.535E+01 0.785E+03 -.374E-02 0.773E-01 0.408E+00 -.337E-03 0.532E-03 0.596E-01
0.654E+01 -.515E+01 -.777E+03 -.653E+01 0.522E+01 0.776E+03 -.806E-02 -.784E-01 0.424E+00 0.118E-02 0.168E-02 0.593E-01
-.158E+02 -.999E+01 -.747E+03 0.158E+02 0.100E+02 0.747E+03 -.266E-01 0.266E-01 0.318E+00 -.126E-03 -.106E-02 0.596E-01
-.679E+01 0.144E+02 -.742E+03 0.690E+01 -.145E+02 0.742E+03 -.148E+00 0.719E-01 0.251E+00 0.645E-03 -.171E-02 0.593E-01
-.820E+00 -.975E+01 -.711E+03 0.847E+00 0.979E+01 0.711E+03 -.152E-01 -.404E-01 0.297E+00 0.498E-04 -.383E-03 0.599E-01
-.117E+02 0.621E+01 -.772E+03 0.118E+02 -.633E+01 0.772E+03 -.428E-01 0.113E+00 0.400E+00 -.880E-03 -.157E-02 0.592E-01
-.593E+01 -.150E+02 -.754E+03 0.592E+01 0.152E+02 0.754E+03 0.395E-02 -.177E+00 0.554E+00 -.554E-03 0.106E-02 0.598E-01
-.177E+01 -.115E+01 -.791E+03 0.178E+01 0.115E+01 0.791E+03 -.327E-02 0.178E-01 0.361E+00 -.901E-03 0.156E-03 0.593E-01
0.442E+01 -.175E+02 -.769E+03 -.444E+01 0.175E+02 0.769E+03 0.213E-01 -.201E-01 0.307E+00 0.217E-05 0.173E-02 0.596E-01
-.342E+01 0.812E+01 -.788E+03 0.344E+01 -.815E+01 0.788E+03 -.263E-01 0.194E-01 0.364E+00 0.188E-03 0.890E-03 0.590E-01
0.143E+02 0.557E+02 -.240E+04 -.147E+02 -.564E+02 0.239E+04 0.432E+00 0.756E+00 0.233E+01 -.246E-03 -.125E-02 0.189E-01
0.248E+02 0.555E+02 -.261E+04 -.249E+02 -.558E+02 0.261E+04 0.293E-01 0.326E+00 0.933E+00 -.320E-03 0.591E-03 0.171E-01
0.640E+02 0.500E+02 -.250E+04 -.646E+02 -.509E+02 0.250E+04 0.668E+00 0.882E+00 0.226E+01 -.179E-03 -.869E-03 0.189E-01
-.127E+02 0.625E+02 -.259E+04 0.127E+02 -.627E+02 0.259E+04 -.364E-01 0.228E+00 0.102E+01 0.736E-03 0.129E-03 0.168E-01
0.227E+02 -.768E+02 -.246E+04 -.224E+02 0.777E+02 0.245E+04 -.305E+00 -.923E+00 0.208E+01 -.341E-03 0.410E-03 0.192E-01
0.106E+02 -.217E+02 -.263E+04 -.106E+02 0.218E+02 0.263E+04 0.515E-01 -.323E-01 0.840E+00 0.685E-03 0.119E-02 0.170E-01
0.455E+02 -.271E+02 -.257E+04 -.459E+02 0.274E+02 0.257E+04 0.456E+00 -.266E+00 0.117E+01 0.535E-03 -.524E-03 0.192E-01
0.555E+01 0.795E+01 -.264E+04 -.560E+01 -.795E+01 0.264E+04 0.628E-01 0.843E-02 0.956E+00 0.431E-03 0.106E-02 0.177E-01
0.121E+02 0.169E+02 -.264E+04 -.121E+02 -.170E+02 0.264E+04 0.629E-01 0.145E+00 0.923E+00 -.177E-04 0.601E-04 0.175E-01
-.876E+00 0.119E+02 -.263E+04 0.841E+00 -.119E+02 0.263E+04 0.371E-01 -.504E-02 0.920E+00 0.252E-03 -.974E-03 0.176E-01
-.247E+02 0.183E+02 -.264E+04 0.247E+02 -.184E+02 0.264E+04 -.814E-02 0.107E+00 0.894E+00 -.388E-03 -.318E-03 0.164E-01
-.731E+02 0.245E+02 -.251E+04 0.736E+02 -.246E+02 0.251E+04 -.578E+00 0.173E+00 0.994E+00 0.185E-03 -.135E-02 0.181E-01
-.106E+02 -.205E+02 -.264E+04 0.107E+02 0.206E+02 0.264E+04 -.991E-01 -.108E+00 0.883E+00 -.860E-03 0.101E-02 0.177E-01
-.377E+02 -.813E+02 -.246E+04 0.383E+02 0.819E+02 0.246E+04 -.561E+00 -.540E+00 0.148E+00 -.132E-04 0.493E-03 0.193E-01
-.513E+01 -.467E+02 -.263E+04 0.517E+01 0.469E+02 0.263E+04 -.238E-01 -.178E+00 0.824E+00 -.266E-03 0.908E-03 0.172E-01
-.356E+02 -.286E+02 -.262E+04 0.357E+02 0.287E+02 0.262E+04 -.531E-01 -.294E-01 0.835E+00 -.141E-03 -.540E-03 0.178E-01
-.539E+02 0.476E+02 -.279E+03 0.568E+02 -.519E+02 0.279E+03 -.308E+01 0.456E+01 -.201E+01 -.388E-05 -.357E-04 -.164E-02
-.569E+02 -.627E+02 -.274E+03 0.615E+02 0.677E+02 0.270E+03 -.429E+01 -.481E+01 0.365E+01 0.145E-05 0.325E-04 -.142E-02
-.354E+02 0.319E+02 -.316E+03 0.417E+02 -.351E+02 0.318E+03 -.671E+01 0.351E+01 -.234E+01 -.201E-03 0.613E-04 -.170E-02
0.154E+02 -.934E+02 -.328E+03 -.153E+02 0.102E+03 0.330E+03 -.662E-01 -.806E+01 -.216E+01 -.451E-04 -.139E-03 -.167E-02
-.109E+02 -.768E+02 -.171E+04 -.239E+02 0.764E+02 0.171E+04 0.347E+02 0.524E-01 -.199E+01 -.216E-03 -.188E-03 -.976E-02
0.161E+03 -.369E+01 -.183E+04 -.195E+03 -.189E+02 0.181E+04 0.342E+02 0.222E+02 0.186E+02 -.296E-03 -.114E-04 -.102E-01
-.186E+03 0.286E+03 -.161E+04 0.203E+03 -.328E+03 0.160E+04 -.158E+02 0.421E+02 0.112E+02 -.133E-04 0.933E-04 -.977E-02
0.264E+03 0.132E+02 -.162E+04 -.315E+03 -.195E+02 0.163E+04 0.496E+02 0.705E+01 -.854E+01 0.301E-04 0.495E-04 -.975E-02
-.183E+03 -.205E+03 -.168E+04 0.185E+03 0.210E+03 0.169E+04 -.190E+01 -.657E+01 -.462E+01 -.227E-04 -.147E-03 -.962E-02
-----------------------------------------------------------------------------------------------
-.866E+02 -.605E+02 -.149E+02 -.114E-12 0.284E-12 -.500E-11 0.866E+02 0.605E+02 0.125E+02 -.726E-03 -.189E-03 0.245E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00003 6.36560 0.02458 0.008092 0.005143 -0.027289
9.61764 8.76560 0.01927 0.009314 -0.007517 -0.006812
8.23242 6.36689 0.02649 -0.000795 -0.005728 -0.032173
6.84352 8.76568 0.02932 -0.006308 0.001978 -0.015029
12.38594 3.96550 0.02738 0.005566 -0.002598 -0.027676
11.00341 1.56258 0.03711 -0.004780 -0.003126 -0.020514
9.61652 3.96505 0.02904 0.006012 -0.004534 -0.028985
2.68899 1.56558 0.02652 -0.007829 0.001021 -0.001417
15.15892 8.76639 0.03356 -0.000913 -0.005386 -0.017257
13.77045 6.36691 0.02078 0.009242 0.002179 -0.017821
12.38620 8.76593 0.02457 0.006264 -0.003109 -0.012089
5.45969 6.36603 0.02182 -0.013421 0.001910 -0.036543
8.22978 1.56344 0.03159 -0.000159 -0.013091 -0.020116
6.84702 3.96282 0.02723 -0.007449 -0.001291 -0.044789
5.45806 1.56254 0.02771 0.014150 0.002551 -0.008951
4.07213 3.96289 0.02191 -0.000057 0.005085 -0.035637
12.38602 7.16212 2.31874 0.020117 -0.000703 0.010172
11.00197 4.75883 2.32124 0.030423 -0.000322 -0.024838
9.61969 7.16227 2.31942 0.000352 0.012460 -0.033992
13.77136 4.76016 2.31149 0.007518 0.006572 -0.018892
11.00417 9.56103 2.32400 0.000282 -0.006135 -0.000144
4.07771 2.36002 2.32335 -0.017906 0.006917 -0.030684
8.23460 9.56446 2.31437 -0.011656 0.023261 -0.013332
12.38983 2.35925 2.32608 0.022752 -0.001588 -0.008233
8.23357 4.75657 2.31792 -0.012544 0.023824 -0.075915
6.84409 7.16086 2.31552 -0.008629 0.017870 -0.051036
5.45804 4.75803 2.30500 -0.017057 0.006661 -0.037747
15.15851 7.16099 2.31668 -0.008002 0.001199 -0.022434
9.61676 2.35781 2.32685 0.019932 -0.017808 -0.039368
13.77242 9.56289 2.32798 0.000476 -0.026881 -0.004604
6.84797 2.35823 2.32539 -0.028291 -0.008133 -0.047463
16.54489 9.55964 2.33514 0.012183 -0.016190 -0.011106
5.45539 3.14776 4.56219 0.006721 0.020350 0.039964
4.06566 5.55484 4.54658 0.000783 -0.001708 0.013638
2.67752 3.15098 4.57388 0.044975 0.012738 0.018935
12.38152 5.55324 4.57321 0.014367 -0.008002 -0.007458
6.84251 0.75458 4.58848 0.002887 -0.009599 -0.005130
11.00258 7.95661 4.58333 0.001591 0.007867 0.009384
4.07291 0.75672 4.58375 -0.002174 0.021068 0.008085
13.77324 7.96506 4.57680 0.001096 -0.008883 -0.000390
9.62536 5.55444 4.56537 -0.014442 0.039242 -0.045864
8.24437 3.14484 4.56872 -0.040156 0.023395 -0.100463
6.84739 5.56005 4.54013 0.012597 0.000083 0.016867
11.01114 3.14333 4.57896 0.019168 -0.006127 -0.039475
8.23164 7.98170 4.55629 -0.002005 -0.017041 0.020780
1.30201 0.75615 4.58905 -0.001379 0.010661 -0.004492
5.45897 7.96300 4.58080 0.005987 -0.019155 -0.008574
9.62028 0.75253 4.59292 -0.005673 -0.000665 -0.009520
6.83730 3.94040 6.79390 0.042160 0.019992 0.134812
5.45448 1.54023 6.89407 0.006292 0.036510 -0.065861
4.04482 3.94058 6.83055 0.058596 0.040273 0.028933
8.23179 1.54147 6.87782 0.000739 0.040233 0.017746
5.45812 6.36364 6.81339 -0.001893 -0.015953 0.024810
15.15524 8.75325 6.89613 -0.006977 0.007168 -0.023587
13.75174 6.36258 6.84028 0.032468 -0.008818 0.016816
12.38302 8.75392 6.89100 0.017918 0.012004 -0.009432
2.67961 1.54576 6.88901 0.010450 0.009467 -0.009345
12.38328 3.95119 6.88812 0.002962 0.000264 -0.047002
11.00136 1.54668 6.89871 -0.003343 0.014602 -0.031602
9.64114 3.94702 6.83376 -0.055340 0.007604 0.045989
9.62151 8.76563 6.88708 -0.025609 -0.022193 -0.024991
8.25616 6.39494 6.80411 -0.024569 0.023126 -0.173851
6.84627 8.76460 6.89157 0.019558 -0.027790 -0.047053
11.00492 6.35606 6.89153 -0.006868 0.015006 -0.053364
8.26963 4.04894 9.65051 -0.122693 0.256444 -1.710639
8.29783 5.46457 8.74260 0.288902 0.188167 -0.194542
5.54848 4.80609 9.54144 -0.377170 0.336249 -0.084913
4.73583 6.15165 9.50043 0.007724 0.149444 0.150735
7.71674 4.83188 9.23774 -0.136693 -0.399288 0.654819
4.69979 5.21579 9.23965 0.315106 -0.409430 0.202179
8.38708 3.27215 10.90160 0.908030 0.268190 0.873343
6.41851 4.37757 11.66285 -0.838769 0.759050 0.666883
7.82955 4.55332 11.43132 -0.182198 -1.359035 0.515540
-----------------------------------------------------------------------------------
total drift: -0.000380 0.000156 0.009715
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.2121580208 eV
energy without entropy= -454.2106789878 energy(sigma->0) = -454.21166501
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.215 7.202 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.377 0.214 7.203 7.793
7 0.376 0.214 7.203 7.793
8 0.376 0.214 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.203 7.792
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.214 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.275 7.197 7.838
19 0.366 0.274 7.198 7.837
20 0.366 0.274 7.199 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.838
23 0.366 0.274 7.198 7.837
24 0.366 0.275 7.196 7.837
25 0.366 0.275 7.198 7.840
26 0.366 0.274 7.198 7.839
27 0.366 0.275 7.199 7.840
28 0.365 0.274 7.198 7.838
29 0.366 0.275 7.197 7.838
30 0.366 0.273 7.197 7.836
31 0.366 0.275 7.198 7.839
32 0.366 0.274 7.196 7.836
33 0.367 0.277 7.193 7.837
34 0.366 0.275 7.200 7.841
35 0.367 0.276 7.194 7.837
36 0.365 0.273 7.199 7.837
37 0.365 0.273 7.198 7.836
38 0.364 0.271 7.199 7.835
39 0.365 0.273 7.198 7.837
40 0.365 0.273 7.198 7.836
41 0.367 0.275 7.199 7.841
42 0.367 0.277 7.198 7.842
43 0.368 0.276 7.199 7.843
44 0.367 0.276 7.198 7.841
45 0.367 0.274 7.202 7.843
46 0.366 0.275 7.198 7.838
47 0.366 0.275 7.193 7.835
48 0.365 0.274 7.199 7.838
49 0.368 0.216 7.216 7.800
50 0.374 0.212 7.207 7.793
51 0.367 0.213 7.209 7.789
52 0.375 0.214 7.205 7.793
53 0.368 0.217 7.212 7.796
54 0.374 0.213 7.206 7.793
55 0.377 0.216 7.208 7.800
56 0.376 0.216 7.201 7.793
57 0.376 0.215 7.202 7.793
58 0.375 0.214 7.204 7.794
59 0.375 0.214 7.203 7.792
60 0.377 0.218 7.213 7.809
61 0.377 0.217 7.201 7.794
62 0.385 0.226 7.225 7.835
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.204 7.794
65 1.114 0.811 0.374 2.299
66 1.162 0.681 0.346 2.190
67 1.150 0.618 0.340 2.108
68 1.181 0.635 0.354 2.169
69 0.150 0.636 0.000 0.787
70 0.148 0.638 0.000 0.786
71 0.154 0.626 0.000 0.780
72 0.154 0.626 0.000 0.781
73 0.525 0.693 0.103 1.321
--------------------------------------------------
tot 29.45 21.62 462.41 513.48
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): 6250.550
User time (sec): 5046.657
System time (sec): 1203.892
Elapsed time (sec): 6255.951
Maximum memory used (kb): 213780.
Average memory used (kb): N/A
Minor page faults: 165663
Major page faults: 0
Voluntary context switches: 3193