./iterations/neb1_max2_image04_iter1_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 2024.09.26 01:41:51
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
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 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 2 2.77 4 2.77 15 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 10 2.77 16 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 36 2.77 21 2.77 30 2.77 40 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 41 2.77 23 2.77 25 2.78 26 2.78
18 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 24 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 31 2.77 22 2.77 38 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 21 2.77 24 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.245 0.495 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 24 2.77 32 2.77 18 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 47 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 49 2.77 43 2.77 34 2.78 51 2.78
27 2.78 42 2.78 35 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 36 2.77 47 2.77 35 2.77 33 2.78 43 2.78
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 34 2.77 20 2.77 55 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 19 2.77 45 2.77 41 2.77 17 2.77 21 2.77 40 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 37 2.77 22 2.77
38 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.77 42 2.77 19 2.77 38 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 49 2.80 53 2.80
44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.77 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.79 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 26 2.76 19 2.76 62 2.77 47 2.77 38 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.078 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 53 2.77 45 2.77 34 2.77 40 2.77 48 2.77 32 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.829 0.078 0.158- 40 2.76 32 2.76 44 2.77 42 2.77 46 2.77 37 2.77 47 2.77 30 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.413 0.410 0.235- 66 2.75 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 43 2.80
51 2.80 62 2.81
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 57 2.75 58 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 62 2.79 44 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.31 61 2.75 64 2.75 41 2.77 63 2.77 45 2.77 43 2.79 60 2.79
53 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 41 2.81
36 2.81
65 0.570 0.368 0.325- 71 1.36 66 1.89
66 0.452 0.554 0.305- 69 0.77 65 1.89 62 2.31 49 2.75
67 0.244 0.506 0.330- 70 0.93 68 1.54
68 0.104 0.644 0.329- 70 0.93 67 1.54
69 0.436 0.546 0.331- 66 0.77
70 0.154 0.554 0.318- 68 0.93 67 0.93
71 0.594 0.364 0.371- 65 1.36
72 0.342 0.477 0.391- 73 1.23
73 0.463 0.454 0.391- 72 1.23
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660685150 0.663051960 0.000721500
0.410916170 0.913074100 0.000550550
0.410908200 0.663152330 0.000818480
0.160749390 0.913085800 0.001026000
0.910623270 0.412928250 0.000755970
0.911053620 0.162708000 0.001077900
0.660963380 0.412946980 0.000881390
0.160962970 0.162923660 0.000687020
0.910764780 0.913044330 0.001160370
0.910460530 0.663223000 0.000621410
0.660664810 0.913000470 0.000788740
0.160734250 0.663144910 0.000678490
0.660965230 0.162722650 0.000951640
0.411127650 0.412810720 0.000782880
0.410984400 0.162788470 0.000888100
0.160865000 0.412844610 0.000604190
0.744286480 0.745839090 0.079791630
0.744667610 0.495443480 0.079857610
0.494433340 0.746114290 0.079718110
0.994254160 0.495692560 0.079372360
0.494536180 0.995729880 0.079970960
0.244677870 0.245812570 0.079802160
0.244589330 0.996184770 0.079702100
0.994910310 0.245304280 0.079899310
0.494621240 0.495665910 0.079698580
0.244245500 0.745745740 0.079758200
0.244540880 0.495457420 0.079410910
0.994485620 0.745601870 0.079825850
0.744943890 0.245189550 0.079966620
0.744322710 0.995660790 0.080127140
0.494604060 0.245618720 0.079954930
0.994870940 0.995001430 0.080451010
0.328569140 0.328081970 0.157482260
0.077729370 0.578062770 0.156758920
0.077549380 0.328022630 0.157285090
0.827839150 0.577960310 0.157305490
0.578115530 0.078590380 0.157938530
0.577935300 0.828546370 0.157757090
0.327782250 0.078891120 0.157750490
0.827661640 0.829192880 0.157600460
0.578658800 0.578201230 0.157297570
0.579404480 0.327909890 0.157387730
0.327991170 0.578518030 0.156909810
0.828875070 0.327303580 0.157732890
0.327170240 0.830131880 0.157169730
0.077854290 0.078394140 0.157961610
0.078440200 0.827717960 0.158278100
0.828506530 0.078073070 0.158118590
0.412720280 0.409557800 0.235469940
0.411666430 0.160264630 0.237011990
0.160027130 0.409598970 0.235263990
0.662002720 0.160605870 0.237112900
0.161494640 0.660700850 0.236053630
0.910897350 0.911443670 0.237328180
0.909409800 0.661914330 0.235445370
0.661130010 0.911532470 0.237088230
0.161115300 0.160641600 0.236997850
0.910776720 0.411065270 0.236774710
0.911441130 0.160974780 0.237386180
0.662805880 0.411038960 0.236657280
0.411310020 0.911873200 0.236933110
0.412038140 0.663360840 0.235005230
0.161465790 0.911861310 0.237177090
0.661329330 0.661647340 0.236906010
0.569769990 0.368150010 0.324522110
0.452169260 0.553674910 0.305394340
0.243696530 0.505686100 0.329769150
0.104063820 0.644452390 0.329250300
0.435605460 0.546432400 0.330525010
0.153734870 0.554397360 0.317823220
0.594347140 0.363663130 0.370541900
0.342055730 0.476693520 0.390906440
0.462589180 0.453976890 0.391400730
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66068515 0.66305196 0.00072150
0.41091617 0.91307410 0.00055055
0.41090820 0.66315233 0.00081848
0.16074939 0.91308580 0.00102600
0.91062327 0.41292825 0.00075597
0.91105362 0.16270800 0.00107790
0.66096338 0.41294698 0.00088139
0.16096297 0.16292366 0.00068702
0.91076478 0.91304433 0.00116037
0.91046053 0.66322300 0.00062141
0.66066481 0.91300047 0.00078874
0.16073425 0.66314491 0.00067849
0.66096523 0.16272265 0.00095164
0.41112765 0.41281072 0.00078288
0.41098440 0.16278847 0.00088810
0.16086500 0.41284461 0.00060419
0.74428648 0.74583909 0.07979163
0.74466761 0.49544348 0.07985761
0.49443334 0.74611429 0.07971811
0.99425416 0.49569256 0.07937236
0.49453618 0.99572988 0.07997096
0.24467787 0.24581257 0.07980216
0.24458933 0.99618477 0.07970210
0.99491031 0.24530428 0.07989931
0.49462124 0.49566591 0.07969858
0.24424550 0.74574574 0.07975820
0.24454088 0.49545742 0.07941091
0.99448562 0.74560187 0.07982585
0.74494389 0.24518955 0.07996662
0.74432271 0.99566079 0.08012714
0.49460406 0.24561872 0.07995493
0.99487094 0.99500143 0.08045101
0.32856914 0.32808197 0.15748226
0.07772937 0.57806277 0.15675892
0.07754938 0.32802263 0.15728509
0.82783915 0.57796031 0.15730549
0.57811553 0.07859038 0.15793853
0.57793530 0.82854637 0.15775709
0.32778225 0.07889112 0.15775049
0.82766164 0.82919288 0.15760046
0.57865880 0.57820123 0.15729757
0.57940448 0.32790989 0.15738773
0.32799117 0.57851803 0.15690981
0.82887507 0.32730358 0.15773289
0.32717024 0.83013188 0.15716973
0.07785429 0.07839414 0.15796161
0.07844020 0.82771796 0.15827810
0.82850653 0.07807307 0.15811859
0.41272028 0.40955780 0.23546994
0.41166643 0.16026463 0.23701199
0.16002713 0.40959897 0.23526399
0.66200272 0.16060587 0.23711290
0.16149464 0.66070085 0.23605363
0.91089735 0.91144367 0.23732818
0.90940980 0.66191433 0.23544537
0.66113001 0.91153247 0.23708823
0.16111530 0.16064160 0.23699785
0.91077672 0.41106527 0.23677471
0.91144113 0.16097478 0.23738618
0.66280588 0.41103896 0.23665728
0.41131002 0.91187320 0.23693311
0.41203814 0.66336084 0.23500523
0.16146579 0.91186131 0.23717709
0.66132933 0.66164734 0.23690601
0.56976999 0.36815001 0.32452211
0.45216926 0.55367491 0.30539434
0.24369653 0.50568610 0.32976915
0.10406382 0.64445239 0.32925030
0.43560546 0.54643240 0.33052501
0.15373487 0.55439736 0.31782322
0.59434714 0.36366313 0.37054190
0.34205573 0.47669352 0.39090644
0.46258918 0.45397689 0.39140073
position of ions in cartesian coordinates (Angst):
11.00054425 6.36631748 0.02096132
9.61736583 8.76691413 0.01599481
8.23184885 6.36728118 0.02377882
6.84385688 8.76702647 0.02980777
12.38503487 3.96474559 0.02196275
11.00272290 1.56224677 0.03131560
9.61718474 3.96492543 0.02560651
2.68773919 1.56431744 0.01995959
15.15897181 8.76662830 0.03371155
13.77072679 6.36795972 0.01805346
12.38589559 8.76620717 0.02291480
5.45815443 6.36720994 0.01971177
8.23009941 1.56238743 0.02764744
6.84652590 3.96361712 0.02274455
5.45895209 1.56301941 0.02580145
4.07207707 3.96394252 0.01755318
12.38634999 7.16120111 2.31813932
11.00252022 4.75701857 2.32005620
9.61777904 7.16384345 2.31600339
13.77104183 4.75941012 2.30595852
11.00265053 9.56053661 2.32334929
4.07536828 2.36017832 2.31844525
8.23403673 9.56490425 2.31553826
12.39030182 2.35529795 2.32126769
8.23151442 4.75915424 2.31543600
6.84192871 7.16030481 2.31716810
5.45774300 4.75715241 2.30707849
15.15896754 7.15892344 2.31913350
9.61831339 2.35419637 2.32322320
13.77162554 9.55987324 2.32788670
6.84520008 2.35831706 2.32288358
16.54577331 9.55354237 2.33729590
5.46151854 3.15009095 4.57523953
4.06623920 5.55029068 4.55422476
2.67815889 3.14952120 4.56951126
12.38206252 5.54930691 4.57010393
6.84517021 0.75458839 4.58849527
11.00051487 7.95531806 4.58322400
4.07141758 0.75747595 4.58303226
13.77278945 7.96152555 4.57867352
9.62076070 5.55162011 4.56987384
8.24155068 3.14843872 4.57249320
6.84339019 5.55466188 4.55860848
11.00404484 3.14261721 4.58252093
8.22909719 7.97054140 4.56615978
1.29773657 0.75270418 4.58916580
5.45807094 7.94736406 4.59836060
9.61836223 0.74962142 4.59372645
6.84615084 3.93238409 6.84096975
5.45252291 1.53878667 6.88577003
4.04479565 3.93277939 6.83498641
8.22986770 1.54206309 6.88870170
5.45303627 6.34374321 6.85792736
15.15156842 8.75125950 6.89495611
13.75182291 6.35539448 6.84025594
12.38291543 8.75211212 6.88798498
2.67677758 1.54240616 6.88535922
12.37640882 3.94685812 6.87887647
10.99741117 1.54560520 6.89664115
9.62703534 3.94660550 6.87546484
9.61507527 8.75538365 6.88347837
8.24553225 6.36928320 6.82746881
6.84501164 8.75526949 6.89056658
10.99989977 6.35283097 6.88269105
8.35780312 3.53480569 9.42815010
8.08242355 5.31612976 8.87244224
5.50508394 4.85536346 9.58058927
4.72623407 6.18773303 9.56551543
7.85863389 5.24659054 9.60254883
4.77771650 5.32306639 9.23353119
8.60541471 3.49172475 10.76513601
6.43486356 4.57699015 11.35677502
7.64527725 4.35887560 11.37113534
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4612 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9032
total energy-change (2. order) : 0.4246527E+04 (-0.2541354E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14371.072931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852102
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -404243.49775679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.26646064
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00356803
eigenvalues EBANDS = 2448.94752040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4246.52706298 eV
energy without entropy = 4246.53063101 energy(sigma->0) = 4246.52825232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4344530E+04 (-0.3944632E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14371.072931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852102
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -404243.49775679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.26646064
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00137944
eigenvalues EBANDS = -1895.58493738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.00320621 eV
energy without entropy = -98.00182677 energy(sigma->0) = -98.00274639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3235544E+03 (-0.3026900E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14371.072931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852102
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -404243.49775679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.26646064
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01041827
eigenvalues EBANDS = -2219.15108804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.55755916 eV
energy without entropy = -421.56797743 energy(sigma->0) = -421.56103192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8378766E+01 (-0.8272469E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14371.072931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852102
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -404243.49775679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.26646064
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01309250
eigenvalues EBANDS = -2227.53252842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.93632530 eV
energy without entropy = -429.94941781 energy(sigma->0) = -429.94068947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2931664E+00 (-0.2924302E+00)
number of electron 674.0000010 magnetization 69.8660931
augmentation part 188.5096031 magnetization 53.7437679
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14371.072931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10730E+02 rms(broyden)= 0.10729E+02
rms(prec ) = 0.10802E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852102
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -404243.49775679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.26646064
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01269845
eigenvalues EBANDS = -2227.82530078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.22949172 eV
energy without entropy = -430.24219017 energy(sigma->0) = -430.23372454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.5059974E+02 (-0.1092252E+02)
number of electron 674.0000010 magnetization 67.2694276
augmentation part 200.1051200 magnetization 49.4582077
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.712601 electrons x Angstroem
Tr[quadrupol] -14359.286433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014856 eV
added-field ion interaction 6.024447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77364E+01 rms(broyden)= 0.77353E+01
rms(prec ) = 0.83278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8836
0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.66190565
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403446.18870887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.62996805
PAW double counting = 52661.30652261 -50953.49583946
entropy T*S EENTRO = 0.00879909
eigenvalues EBANDS = -2896.85635666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.62974753 eV
energy without entropy = -379.63854663 energy(sigma->0) = -379.63268056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11806
total energy-change (2. order) :-0.4927369E+03 (-0.5650330E+02)
number of electron 674.0000009 magnetization 65.8512904
augmentation part 180.6793453 magnetization 46.2033483
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -7.385126 electrons x Angstroem
Tr[quadrupol] -14380.736632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.595562 eV
added-field ion interaction -128.538114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15343E+02 rms(broyden)= 0.15342E+02
rms(prec ) = 0.20845E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
1.0571 0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.51863799
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -404356.59852986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.64000680
PAW double counting = 56997.48100841 -55320.81062907
entropy T*S EENTRO = 0.01330380
eigenvalues EBANDS = -2299.91441335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -872.36665323 eV
energy without entropy = -872.37995703 energy(sigma->0) = -872.37108783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10029
total energy-change (2. order) : 0.3674030E+03 (-0.1275664E+02)
number of electron 674.0000010 magnetization 62.8517253
augmentation part 194.7556906 magnetization 50.4034224
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.719726 electrons x Angstroem
Tr[quadrupol] -14377.674979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.086520 eV
added-field ion interaction 55.586791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93660E+01 rms(broyden)= 0.93656E+01
rms(prec ) = 0.10604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6422
1.4371 0.3319 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.15258568
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -404116.63134564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.25024946
PAW double counting = 59148.29796033 -57495.57657044
entropy T*S EENTRO = 0.00254562
eigenvalues EBANDS = -2333.76307211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -504.96368505 eV
energy without entropy = -504.96623067 energy(sigma->0) = -504.96453359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) : 0.9353329E+02 (-0.8397767E+01)
number of electron 674.0000010 magnetization 60.1504142
augmentation part 200.6240861 magnetization 49.2215930
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.486374 electrons x Angstroem
Tr[quadrupol] -14352.204970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006921 eV
added-field ion interaction -17.172257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57032E+01 rms(broyden)= 0.57030E+01
rms(prec ) = 0.75805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
1.7659 0.6181 0.3779 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.47313690
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403353.60583166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.70593600
PAW double counting = 62649.34343803 -61030.14465575
entropy T*S EENTRO = -0.03124497
eigenvalues EBANDS = -2902.47513795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43039734 eV
energy without entropy = -411.39915238 energy(sigma->0) = -411.41998235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) : 0.3478624E+02 (-0.3866191E+01)
number of electron 674.0000010 magnetization 58.3788436
augmentation part 200.3977623 magnetization 43.2875396
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.852858 electrons x Angstroem
Tr[quadrupol] -14375.457363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.100434 eV
added-field ion interaction -65.418262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36151E+01 rms(broyden)= 0.36149E+01
rms(prec ) = 0.49619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
1.9586 0.5783 0.5783 0.3573 0.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.13361871
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403916.98459570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09972230
PAW double counting = 63505.47677367 -61881.80771359
entropy T*S EENTRO = 0.00873090
eigenvalues EBANDS = -2263.87465347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.64415515 eV
energy without entropy = -376.65288605 energy(sigma->0) = -376.64706545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) :-0.1054322E+01 (-0.2011005E+01)
number of electron 674.0000011 magnetization 57.0235169
augmentation part 200.7403430 magnetization 39.7334081
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.037178 electrons x Angstroem
Tr[quadrupol] -14383.586202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -1.534495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39302E+01 rms(broyden)= 0.39298E+01
rms(prec ) = 0.50072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6781
2.1805 0.5467 0.5467 0.4380 0.1274 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11777953
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -404052.09955882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.96755413
PAW double counting = 64163.02367196 -62542.49249466
entropy T*S EENTRO = -0.00586245
eigenvalues EBANDS = -2191.51352873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.69847700 eV
energy without entropy = -377.69261455 energy(sigma->0) = -377.69652285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10051
total energy-change (2. order) : 0.6764798E+01 (-0.7198749E+00)
number of electron 674.0000011 magnetization 55.7489555
augmentation part 200.8072565 magnetization 41.2996302
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.389403 electrons x Angstroem
Tr[quadrupol] -14377.783173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004436 eV
added-field ion interaction 11.424876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28487E+01 rms(broyden)= 0.28486E+01
rms(prec ) = 0.35089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6663
2.0780 0.6504 0.6504 0.4474 0.4474 0.1269 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.07275500
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403937.58066466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23125627
PAW double counting = 64851.25850239 -63237.48920124
entropy T*S EENTRO = 0.00447056
eigenvalues EBANDS = -2303.73475929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.93367893 eV
energy without entropy = -370.93814950 energy(sigma->0) = -370.93516912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.6525099E+01 (-0.2893117E+00)
number of electron 674.0000011 magnetization 54.4986804
augmentation part 201.3247846 magnetization 38.2967663
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.531338 electrons x Angstroem
Tr[quadrupol] -14372.017550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008259 eV
added-field ion interaction 9.247942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18957E+01 rms(broyden)= 0.18957E+01
rms(prec ) = 0.24124E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
2.1123 0.7081 0.7081 0.1270 0.4106 0.4106 0.4139 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.89199705
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403808.68465945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.87713738
PAW double counting = 64493.99680859 -62876.60083348
entropy T*S EENTRO = -0.00547212
eigenvalues EBANDS = -2429.18752002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.40858001 eV
energy without entropy = -364.40310788 energy(sigma->0) = -364.40675597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) :-0.3245835E+01 (-0.1860998E+00)
number of electron 674.0000011 magnetization 52.8860537
augmentation part 201.3031735 magnetization 37.0580850
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.569247 electrons x Angstroem
Tr[quadrupol] -14366.417809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009480 eV
added-field ion interaction 6.510915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13194E+01 rms(broyden)= 0.13192E+01
rms(prec ) = 0.14004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
2.1010 0.7820 0.7820 0.4850 0.4850 0.1270 0.3835 0.3835 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.15374988
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403714.32072254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.54748270
PAW double counting = 64691.48298386 -63075.16125065
entropy T*S EENTRO = -0.00216464
eigenvalues EBANDS = -2518.65845540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.65441475 eV
energy without entropy = -367.65225011 energy(sigma->0) = -367.65369320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.6825356E+01 (-0.1683523E+00)
number of electron 674.0000010 magnetization 51.0312262
augmentation part 201.0703594 magnetization 35.9731648
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.396793 electrons x Angstroem
Tr[quadrupol] -14366.202137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004606 eV
added-field ion interaction 19.928819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17469E+01 rms(broyden)= 0.17469E+01
rms(prec ) = 0.21243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6610
2.0122 0.8405 0.8405 0.7338 0.7338 0.3991 0.3991 0.1270 0.2620 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.57652773
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403720.43211974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.93927583
PAW double counting = 64784.35601874 -63167.27832132
entropy T*S EENTRO = -0.01541221
eigenvalues EBANDS = -2529.92970156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.47977047 eV
energy without entropy = -374.46435826 energy(sigma->0) = -374.47463307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10646
total energy-change (2. order) :-0.2231819E+01 (-0.1867255E+00)
number of electron 674.0000010 magnetization 49.0525991
augmentation part 200.5413340 magnetization 33.2994328
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.207497 electrons x Angstroem
Tr[quadrupol] -14369.618953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001260 eV
added-field ion interaction 6.706925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11840E+01 rms(broyden)= 0.11840E+01
rms(prec ) = 0.14070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
1.8569 1.1013 1.1013 0.7715 0.7715 0.5401 0.3721 0.3721 0.1270 0.2654
0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.35797970
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403829.32615771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.64343939
PAW double counting = 64691.38056341 -63071.19527498
entropy T*S EENTRO = -0.00164803
eigenvalues EBANDS = -2411.87445324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.71158941 eV
energy without entropy = -376.70994138 energy(sigma->0) = -376.71104006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10741
total energy-change (2. order) :-0.4187298E+01 (-0.1478375E+00)
number of electron 674.0000010 magnetization 46.9700326
augmentation part 200.2528363 magnetization 31.6981456
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.083091 electrons x Angstroem
Tr[quadrupol] -14372.247129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction 1.694118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87740E+00 rms(broyden)= 0.87737E+00
rms(prec ) = 0.95702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6896
1.9521 1.4962 1.1731 0.6840 0.6840 0.6611 0.3727 0.3727 0.1270 0.2930
0.2567 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.34623059
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403894.71692412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59099245
PAW double counting = 64632.08927892 -63010.33852586
entropy T*S EENTRO = 0.00253289
eigenvalues EBANDS = -2344.17643428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.89888737 eV
energy without entropy = -380.90142026 energy(sigma->0) = -380.89973166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) :-0.3902551E+01 (-0.7737573E-01)
number of electron 674.0000010 magnetization 44.7549761
augmentation part 200.3049994 magnetization 29.9854726
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.091782 electrons x Angstroem
Tr[quadrupol] -14372.082525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction 4.335904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70843E+00 rms(broyden)= 0.70842E+00
rms(prec ) = 0.79887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
2.3766 1.3718 1.3718 0.6937 0.6937 0.6543 0.5110 0.4017 0.4017 0.1270
0.2625 0.2775 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.98797194
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403886.13902765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.60300049
PAW double counting = 64655.69949102 -63034.36645996
entropy T*S EENTRO = -0.00118038
eigenvalues EBANDS = -2355.88919591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.80143841 eV
energy without entropy = -384.80025803 energy(sigma->0) = -384.80104495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10870
total energy-change (2. order) :-0.3420644E+01 (-0.7928899E-01)
number of electron 674.0000010 magnetization 42.4203629
augmentation part 200.4874862 magnetization 28.5452805
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.204563 electrons x Angstroem
Tr[quadrupol] -14370.492772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001224 eV
added-field ion interaction 12.105133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85858E+00 rms(broyden)= 0.85858E+00
rms(prec ) = 0.10411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
2.5601 1.6389 0.9484 0.9484 0.7595 0.7595 0.4656 0.4656 0.3679 0.3679
0.1270 0.2659 0.2438 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.75622325
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403837.28372429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.21896672
PAW double counting = 64653.83634740 -63033.25639925
entropy T*S EENTRO = -0.01620857
eigenvalues EBANDS = -2412.78124953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.22208223 eV
energy without entropy = -388.20587365 energy(sigma->0) = -388.21667937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11075
total energy-change (2. order) :-0.2322292E+01 (-0.6456852E-01)
number of electron 674.0000010 magnetization 41.1150411
augmentation part 200.6132995 magnetization 28.2211838
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.319967 electrons x Angstroem
Tr[quadrupol] -14369.546667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002995 eV
added-field ion interaction 19.888905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91323E+00 rms(broyden)= 0.91323E+00
rms(prec ) = 0.11143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
2.5458 1.8026 0.9074 0.9074 0.8065 0.8065 0.5503 0.5503 0.3697 0.3697
0.1270 0.2822 0.2546 0.2546 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.53822429
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403804.36862273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.73875496
PAW double counting = 64583.48035422 -62962.82729253
entropy T*S EENTRO = -0.01948094
eigenvalues EBANDS = -2454.39027384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.54437453 eV
energy without entropy = -390.52489358 energy(sigma->0) = -390.53788088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10591
total energy-change (2. order) :-0.1042058E+01 (-0.2286898E-01)
number of electron 674.0000010 magnetization 39.1199314
augmentation part 200.5938457 magnetization 26.6987602
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.327752 electrons x Angstroem
Tr[quadrupol] -14369.585479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003143 eV
added-field ion interaction 21.350659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91663E+00 rms(broyden)= 0.91663E+00
rms(prec ) = 0.11266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7374
2.5578 2.0215 1.1160 1.1160 0.6832 0.6832 0.7055 0.7055 0.3904 0.3904
0.1270 0.3508 0.2668 0.2668 0.1993 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.99983082
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403804.08784313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.15016850
PAW double counting = 64538.86139533 -62917.85763742
entropy T*S EENTRO = -0.01541814
eigenvalues EBANDS = -2456.94089022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.58643222 eV
energy without entropy = -391.57101408 energy(sigma->0) = -391.58129284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.1554370E+01 (-0.4123487E-01)
number of electron 674.0000010 magnetization 34.0711135
augmentation part 200.5144771 magnetization 22.3650690
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.323838 electrons x Angstroem
Tr[quadrupol] -14370.024470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003068 eV
added-field ion interaction 19.163310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85322E+00 rms(broyden)= 0.85322E+00
rms(prec ) = 0.10451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8184
3.2970 2.2722 1.3677 1.3677 0.7054 0.7054 0.6888 0.6888 0.6770 0.3829
0.3829 0.1270 0.3325 0.2627 0.2550 0.2010 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.81255686
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403816.90573427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.10866972
PAW double counting = 64479.40006604 -62857.89276856
entropy T*S EENTRO = -0.00903458
eigenvalues EBANDS = -2442.95851970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.14080245 eV
energy without entropy = -393.13176786 energy(sigma->0) = -393.13779092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13278
total energy-change (2. order) :-0.3675475E+01 (-0.1717610E+00)
number of electron 674.0000010 magnetization 28.8989647
augmentation part 200.3882340 magnetization 19.1237276
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.246307 electrons x Angstroem
Tr[quadrupol] -14371.550397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001775 eV
added-field ion interaction 14.575367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68406E+00 rms(broyden)= 0.68404E+00
rms(prec ) = 0.80125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
4.7011 2.2790 1.4714 1.4714 0.7153 0.7153 0.7652 0.6735 0.6735 0.4460
0.3795 0.3795 0.1270 0.3039 0.2659 0.2550 0.2006 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.22590735
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403841.73185586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.28940539
PAW double counting = 64325.66741186 -62703.37540046
entropy T*S EENTRO = -0.01897491
eigenvalues EBANDS = -2415.17673300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.81627760 eV
energy without entropy = -396.79730269 energy(sigma->0) = -396.80995263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13145
total energy-change (2. order) :-0.3459373E+01 (-0.1319281E+00)
number of electron 674.0000010 magnetization 26.8862430
augmentation part 200.2656642 magnetization 19.2194250
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.129800 electrons x Angstroem
Tr[quadrupol] -14372.981506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction 5.744645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60866E+00 rms(broyden)= 0.60865E+00
rms(prec ) = 0.68961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
5.2334 2.2994 1.5150 1.5150 0.7175 0.7175 0.6938 0.6938 0.6137 0.4603
0.3774 0.3774 0.1270 0.3167 0.3167 0.2576 0.2553 0.2006 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.39646688
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403863.73040538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.49710439
PAW double counting = 64191.33593651 -62568.49558717
entropy T*S EENTRO = -0.02459089
eigenvalues EBANDS = -2385.55853685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.27565046 eV
energy without entropy = -400.25105957 energy(sigma->0) = -400.26745350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11383
total energy-change (2. order) :-0.1362746E+01 (-0.2192863E-01)
number of electron 674.0000010 magnetization 25.8689924
augmentation part 200.2162930 magnetization 19.1409240
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.042922 electrons x Angstroem
Tr[quadrupol] -14373.849680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 3.564470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62764E+00 rms(broyden)= 0.62764E+00
rms(prec ) = 0.72196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8571
5.3290 2.3097 1.5257 1.5257 0.7176 0.7176 0.7066 0.7066 0.6188 0.1270
0.3709 0.3526 0.3526 0.3372 0.3372 0.2545 0.2545 0.2018 0.2065 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.21673083
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403874.23952787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.39551667
PAW double counting = 64152.99443267 -62530.01909004
entropy T*S EENTRO = -0.02582408
eigenvalues EBANDS = -2373.26459669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.63839648 eV
energy without entropy = -401.61257240 energy(sigma->0) = -401.62978845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10614
total energy-change (2. order) :-0.3596775E+00 (-0.5844137E-02)
number of electron 674.0000010 magnetization 25.1400745
augmentation part 200.2021705 magnetization 18.9163732
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.001029 electrons x Angstroem
Tr[quadrupol] -14374.122331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.067010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63134E+00 rms(broyden)= 0.63134E+00
rms(prec ) = 0.72764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8259
5.2911 2.3030 1.5197 1.5197 0.7180 0.7180 0.7047 0.7047 0.5945 0.3795
0.3795 0.3712 0.3712 0.3635 0.1270 0.2565 0.2565 0.2049 0.2013 0.1936
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71932429
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403880.12716298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.12293934
PAW double counting = 64136.16214675 -62513.14038688
entropy T*S EENTRO = -0.02616584
eigenvalues EBANDS = -2364.01273072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.99807400 eV
energy without entropy = -401.97190816 energy(sigma->0) = -401.98935206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10715
total energy-change (2. order) :-0.2196328E+00 (-0.2761347E-02)
number of electron 674.0000010 magnetization 26.3395000
augmentation part 200.1926047 magnetization 20.4900285
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.022927 electrons x Angstroem
Tr[quadrupol] -14374.518589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.288333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62715E+00 rms(broyden)= 0.62715E+00
rms(prec ) = 0.71874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8481
5.1916 2.2800 1.4947 1.4947 1.0431 0.7225 0.7225 0.7057 0.7057 0.5939
0.5490 0.5490 0.3843 0.3843 0.1270 0.3428 0.2711 0.2711 0.2547 0.2008
0.1966 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36396627
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403884.54188884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.94132226
PAW double counting = 64123.91617827 -62500.85845161
entropy T*S EENTRO = -0.02581435
eigenvalues EBANDS = -2358.31698082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.21770678 eV
energy without entropy = -402.19189242 energy(sigma->0) = -402.20910199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10590
total energy-change (2. order) : 0.4757158E+00 (-0.3180996E-02)
number of electron 674.0000010 magnetization 29.4208400
augmentation part 200.2108708 magnetization 22.9116099
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.016980 electrons x Angstroem
Tr[quadrupol] -14374.010061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.511401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62606E+00 rms(broyden)= 0.62606E+00
rms(prec ) = 0.72219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9189
5.2312 2.6585 2.2986 1.4604 1.4604 0.7235 0.7235 0.7664 0.7664 0.7371
0.7003 0.7003 0.3823 0.3823 0.1270 0.3647 0.3030 0.2674 0.2571 0.2538
0.2007 0.1967 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16370756
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403877.64303092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.38601681
PAW double counting = 64142.66529650 -62519.68316875
entropy T*S EENTRO = -0.02607416
eigenvalues EBANDS = -2367.90870010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.74199101 eV
energy without entropy = -401.71591686 energy(sigma->0) = -401.73329963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13599
total energy-change (2. order) : 0.3590608E+00 (-0.1326370E-01)
number of electron 674.0000010 magnetization 33.9202229
augmentation part 200.2715846 magnetization 25.4187208
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.121096 electrons x Angstroem
Tr[quadrupol] -14373.535589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction 12.585494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51134E+00 rms(broyden)= 0.51133E+00
rms(prec ) = 0.55241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0422
5.4945 5.4727 2.3582 1.3930 1.3930 0.9692 0.9692 0.7162 0.7162 0.7306
0.7306 0.6798 0.4982 0.3828 0.3828 0.1270 0.3518 0.3091 0.2593 0.2582
0.2522 0.2006 0.1966 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.23737959
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403862.44204857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.89872053
PAW double counting = 64141.93930452 -62519.07876940
entropy T*S EENTRO = -0.01406803
eigenvalues EBANDS = -2394.22741090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.38293022 eV
energy without entropy = -401.36886219 energy(sigma->0) = -401.37824088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14974
total energy-change (2. order) :-0.5297739E+00 (-0.2623665E-01)
number of electron 674.0000010 magnetization 35.8988634
augmentation part 200.2833201 magnetization 25.8740468
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.218061 electrons x Angstroem
Tr[quadrupol] -14372.747632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001391 eV
added-field ion interaction 24.614843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65156E+00 rms(broyden)= 0.65154E+00
rms(prec ) = 0.66257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0091
5.7057 5.4400 2.3653 1.3894 1.3894 0.9741 0.9741 0.7161 0.7161 0.7308
0.7308 0.6773 0.4977 0.3828 0.3828 0.1270 0.3521 0.3091 0.2589 0.2589
0.2521 0.2006 0.1966 0.1713 0.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.26576674
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403848.30438741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.89549620
PAW double counting = 64139.72013579 -62516.89943772
entropy T*S EENTRO = -0.00830574
eigenvalues EBANDS = -2420.88593399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.91270409 eV
energy without entropy = -401.90439835 energy(sigma->0) = -401.90993551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11059
total energy-change (2. order) :-0.5758015E-01 (-0.2831194E-02)
number of electron 674.0000010 magnetization 24.6775228
augmentation part 200.2782507 magnetization 14.3364556
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.234886 electrons x Angstroem
Tr[quadrupol] -14371.602409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001614 eV
added-field ion interaction 16.702755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73835E+00 rms(broyden)= 0.73835E+00
rms(prec ) = 0.74899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9653
7.1960 2.1985 1.7038 1.7038 1.5072 1.5072 1.0116 1.0116 0.7178 0.7178
0.7362 0.7362 0.6145 0.6145 0.3828 0.3828 0.3577 0.1270 0.3093 0.2613
0.2613 0.2527 0.2006 0.1966 0.2180 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.35345514
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403839.19135626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.96192331
PAW double counting = 64151.39713507 -62528.57997097
entropy T*S EENTRO = -0.00169073
eigenvalues EBANDS = -2422.21374186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.97028424 eV
energy without entropy = -401.96859351 energy(sigma->0) = -401.96972066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16076
total energy-change (2. order) :-0.2744635E+01 (-0.9678731E-01)
number of electron 674.0000010 magnetization 18.0662608
augmentation part 200.2683922 magnetization 10.8351870
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.132969 electrons x Angstroem
Tr[quadrupol] -14375.846512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000517 eV
added-field ion interaction -7.075034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52775E+00 rms(broyden)= 0.52773E+00
rms(prec ) = 0.54249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
9.4581 1.9636 1.9636 2.1111 1.6258 1.6258 1.1132 1.1132 0.7178 0.7178
0.6993 0.6993 0.5884 0.5884 0.3827 0.3827 0.4466 0.1270 0.3459 0.3102
0.2639 0.2522 0.2519 0.1968 0.2001 0.2015 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.57676354
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403898.67563347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96832490
PAW double counting = 64072.36921486 -62449.60270293
entropy T*S EENTRO = -0.02277667
eigenvalues EBANDS = -2338.63207151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.71491923 eV
energy without entropy = -404.69214257 energy(sigma->0) = -404.70732701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15338
total energy-change (2. order) :-0.7717248E+00 (-0.3813242E-01)
number of electron 674.0000010 magnetization 8.6042631
augmentation part 200.2067526 magnetization 4.4385677
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.382566 electrons x Angstroem
Tr[quadrupol] -14378.786211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004282 eV
added-field ion interaction -16.931434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56537E+00 rms(broyden)= 0.56535E+00
rms(prec ) = 0.57025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
13.9375 1.9319 1.9319 2.0847 1.8051 1.8051 1.1604 1.1604 0.7189 0.7189
0.6634 0.6634 0.6338 0.6338 0.5633 0.3827 0.3827 0.1270 0.3578 0.3139
0.2848 0.2630 0.2536 0.2487 0.2006 0.1966 0.1714 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.71659939
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403936.22809018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14124055
PAW double counting = 64035.87277134 -62413.22365275
entropy T*S EENTRO = -0.02710782
eigenvalues EBANDS = -2291.04236663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.48664407 eV
energy without entropy = -405.45953624 energy(sigma->0) = -405.47760813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15283
total energy-change (2. order) :-0.9808437E+00 (-0.3984360E-01)
number of electron 674.0000010 magnetization 5.2470170
augmentation part 200.1403393 magnetization 4.0732756
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.657895 electrons x Angstroem
Tr[quadrupol] -14382.018063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012662 eV
added-field ion interaction -42.857101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43736E+00 rms(broyden)= 0.43734E+00
rms(prec ) = 0.45106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
15.1639 1.8838 1.8838 2.0603 1.8639 1.8639 1.1508 1.1508 0.7196 0.7196
0.6561 0.6561 0.6278 0.6278 0.5362 0.3828 0.3828 0.1270 0.3536 0.3318
0.2901 0.2636 0.2525 0.2526 0.2526 0.2006 0.1966 0.1712 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.78255182
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403985.44204501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16777924
PAW double counting = 63968.69892717 -62346.03956620
entropy T*S EENTRO = 0.01722046
eigenvalues EBANDS = -2215.95631727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.46748775 eV
energy without entropy = -406.48470821 energy(sigma->0) = -406.47322790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11842
total energy-change (2. order) :-0.9143299E+00 (-0.4571088E-02)
number of electron 674.0000010 magnetization 3.9251257
augmentation part 200.1584272 magnetization 3.0439170
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.733077 electrons x Angstroem
Tr[quadrupol] -14382.618345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015722 eV
added-field ion interaction -56.503536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33126E+00 rms(broyden)= 0.33126E+00
rms(prec ) = 0.35828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
15.8822 2.0161 1.9517 1.9517 1.8155 1.8155 1.1284 1.1284 0.7212 0.7212
0.6701 0.6701 0.5964 0.5964 0.5205 0.4353 0.4353 0.3824 0.3824 0.1270
0.3558 0.3155 0.2738 0.2635 0.2536 0.2475 0.2006 0.1966 0.1713 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.13305733
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403996.59440993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.21649425
PAW double counting = 63947.74836781 -62325.17460000
entropy T*S EENTRO = 0.01105066
eigenvalues EBANDS = -2191.02573982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38181766 eV
energy without entropy = -407.39286832 energy(sigma->0) = -407.38550121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10628
total energy-change (2. order) :-0.8871833E-02 (-0.1463513E-02)
number of electron 674.0000010 magnetization 3.5195296
augmentation part 200.1756469 magnetization 2.8903897
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.755413 electrons x Angstroem
Tr[quadrupol] -14382.789740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016694 eV
added-field ion interaction -60.478993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31412E+00 rms(broyden)= 0.31412E+00
rms(prec ) = 0.35166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
16.5227 1.8652 1.8652 1.9157 1.9582 1.9582 1.1287 1.1287 0.7775 0.7775
0.7117 0.7117 0.6718 0.6718 0.6154 0.6154 0.5555 0.3827 0.3827 0.3604
0.1270 0.3149 0.2876 0.2636 0.2543 0.2502 0.2312 0.2006 0.1966 0.1713
0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.15662692
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403995.95621545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.16609892
PAW double counting = 63950.16849859 -62327.74089114
entropy T*S EENTRO = 0.00509119
eigenvalues EBANDS = -2187.49386057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.39068949 eV
energy without entropy = -407.39578068 energy(sigma->0) = -407.39238656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.1107134E+00 (-0.1379428E-02)
number of electron 674.0000010 magnetization 3.3855594
augmentation part 200.1921006 magnetization 2.8931855
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.752742 electrons x Angstroem
Tr[quadrupol] -14382.717323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016576 eV
added-field ion interaction -58.019252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28953E+00 rms(broyden)= 0.28953E+00
rms(prec ) = 0.33033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
18.0727 1.9755 1.9755 2.0207 2.0207 1.5264 1.2781 1.2781 1.0350 1.0350
0.7178 0.7178 0.6668 0.6668 0.6367 0.6367 0.5828 0.3828 0.3828 0.3858
0.1270 0.3456 0.3117 0.2715 0.2628 0.2533 0.2481 0.2006 0.1966 0.1880
0.1713 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.61648659
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403986.90417983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98122403
PAW double counting = 63970.55048457 -62348.38720551
entropy T*S EENTRO = 0.00277227
eigenvalues EBANDS = -2198.66494705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.50140289 eV
energy without entropy = -407.50417515 energy(sigma->0) = -407.50232698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11606
total energy-change (2. order) :-0.4181914E+00 (-0.2947116E-02)
number of electron 674.0000010 magnetization 2.0268545
augmentation part 200.2209259 magnetization 1.6189931
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.708946 electrons x Angstroem
Tr[quadrupol] -14382.026545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014704 eV
added-field ion interaction -54.643591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21231E+00 rms(broyden)= 0.21231E+00
rms(prec ) = 0.24073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
21.0466 2.2877 2.2877 1.8447 1.8447 1.4821 1.4821 1.4460 0.9823 0.9823
0.7193 0.7193 0.6614 0.6614 0.6768 0.6768 0.5861 0.5442 0.3828 0.3828
0.1270 0.3598 0.3213 0.3102 0.2663 0.2618 0.2533 0.2475 0.2006 0.1966
0.1887 0.1713 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.99401996
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403962.63367022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36840526
PAW double counting = 64012.24012244 -62390.61678531
entropy T*S EENTRO = 0.00152497
eigenvalues EBANDS = -2225.57717341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.91959427 eV
energy without entropy = -407.92111924 energy(sigma->0) = -407.92010259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11286
total energy-change (2. order) :-0.2518970E+00 (-0.1978019E-02)
number of electron 674.0000010 magnetization 1.2262642
augmentation part 200.2558063 magnetization 1.0936418
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.696286 electrons x Angstroem
Tr[quadrupol] -14381.763779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014183 eV
added-field ion interaction -53.667795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17094E+00 rms(broyden)= 0.17094E+00
rms(prec ) = 0.19807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
22.8455 2.4017 2.4017 1.7276 1.7276 1.5161 1.5161 1.5840 1.0182 1.0182
0.7203 0.7203 0.6994 0.6994 0.6718 0.6718 0.5876 0.5629 0.3827 0.3827
0.3993 0.1270 0.3560 0.3136 0.2863 0.2631 0.2597 0.2491 0.2491 0.2006
0.1966 0.1886 0.1713 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.97033607
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403945.00983013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94645512
PAW double counting = 64009.56283710 -62388.17587033
entropy T*S EENTRO = -0.00092600
eigenvalues EBANDS = -2243.76845510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.17149124 eV
energy without entropy = -408.17056524 energy(sigma->0) = -408.17118258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.1057693E+00 (-0.7308312E-03)
number of electron 674.0000010 magnetization 1.2473351
augmentation part 200.2694749 magnetization 1.2581852
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.685383 electrons x Angstroem
Tr[quadrupol] -14381.637675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013742 eV
added-field ion interaction -50.782529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15109E+00 rms(broyden)= 0.15108E+00
rms(prec ) = 0.17995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
23.2116 2.4936 2.4936 1.5259 1.5259 1.6738 1.6738 1.6732 1.0679 1.0679
0.7202 0.7202 0.7184 0.7184 0.6548 0.6548 0.5887 0.5475 0.5475 0.3827
0.3827 0.3660 0.1270 0.3312 0.3079 0.2727 0.2632 0.2507 0.2507 0.2418
0.2006 0.1966 0.1885 0.1713 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.85604288
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403933.78072750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75992963
PAW double counting = 64004.70583332 -62383.35881052
entropy T*S EENTRO = -0.00076351
eigenvalues EBANDS = -2257.76272687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.27726054 eV
energy without entropy = -408.27649702 energy(sigma->0) = -408.27700603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) :-0.9402020E-01 (-0.3359881E-03)
number of electron 674.0000010 magnetization 1.3963415
augmentation part 200.2752108 magnetization 1.3869062
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.654409 electrons x Angstroem
Tr[quadrupol] -14381.285892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012528 eV
added-field ion interaction -46.535032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14258E+00 rms(broyden)= 0.14258E+00
rms(prec ) = 0.17215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
23.3122 2.5886 2.5886 1.5303 1.5303 1.6701 1.6701 1.6850 1.0822 1.0822
0.7195 0.7195 0.7640 0.7640 0.6456 0.6456 0.6090 0.6090 0.5795 0.3828
0.3828 0.3968 0.1270 0.3518 0.3091 0.2973 0.2648 0.2565 0.2552 0.2469
0.2006 0.1966 0.2117 0.1884 0.1713 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.10475400
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403921.09226216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61909657
PAW double counting = 64013.62701395 -62392.32841455
entropy T*S EENTRO = -0.00133250
eigenvalues EBANDS = -2274.60409810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.37128074 eV
energy without entropy = -408.36994824 energy(sigma->0) = -408.37083657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10865
total energy-change (2. order) :-0.8496435E-01 (-0.3746329E-03)
number of electron 674.0000010 magnetization 1.4844860
augmentation part 200.2821758 magnetization 1.4272212
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.607789 electrons x Angstroem
Tr[quadrupol] -14380.701411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010807 eV
added-field ion interaction -41.406501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13382E+00 rms(broyden)= 0.13382E+00
rms(prec ) = 0.16336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
23.4535 2.6929 2.6929 1.6950 1.6950 1.6803 1.5369 1.5369 1.0302 1.0302
0.9248 0.9248 0.7176 0.7176 0.6620 0.6620 0.6530 0.6530 0.5584 0.4921
0.3828 0.3828 0.1270 0.3590 0.3251 0.3113 0.2726 0.2627 0.2556 0.2457
0.2457 0.2006 0.1966 0.1885 0.1713 0.1668 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.23500666
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403902.94518255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47320105
PAW double counting = 64026.69362173 -62405.46499921
entropy T*S EENTRO = -0.00125885
eigenvalues EBANDS = -2297.75059596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.45624509 eV
energy without entropy = -408.45498624 energy(sigma->0) = -408.45582547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) :-0.6442840E-01 (-0.5724959E-03)
number of electron 674.0000010 magnetization 1.4102711
augmentation part 200.2957042 magnetization 1.3197661
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.545187 electrons x Angstroem
Tr[quadrupol] -14379.780568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008695 eV
added-field ion interaction -35.514980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11457E+00 rms(broyden)= 0.11457E+00
rms(prec ) = 0.13992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
23.5766 2.7730 2.7730 1.7795 1.7137 1.7137 1.5422 1.5422 1.1091 1.1091
0.9986 0.9986 0.7182 0.7182 0.6655 0.6655 0.6702 0.6702 0.5496 0.5496
0.3828 0.3828 0.3848 0.1270 0.3578 0.3153 0.3006 0.2696 0.2629 0.2519
0.2479 0.2400 0.2006 0.1966 0.1885 0.1713 0.1681 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.12863923
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403876.40086817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31315026
PAW double counting = 64039.73131142 -62418.59035602
entropy T*S EENTRO = -0.00151751
eigenvalues EBANDS = -2330.00499475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.52067349 eV
energy without entropy = -408.51915598 energy(sigma->0) = -408.52016765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12211
total energy-change (2. order) :-0.9781437E-01 (-0.8420968E-03)
number of electron 674.0000010 magnetization 1.4114086
augmentation part 200.3216402 magnetization 1.3106966
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.458537 electrons x Angstroem
Tr[quadrupol] -14378.363224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006151 eV
added-field ion interaction -28.502267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83699E-01 rms(broyden)= 0.83697E-01
rms(prec ) = 0.98193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
23.4871 2.9388 2.9388 2.1751 1.7621 1.7621 1.5468 1.5468 1.1765 1.1765
1.0209 1.0209 0.7190 0.7190 0.6596 0.6596 0.7015 0.7015 0.6023 0.5835
0.5835 0.3828 0.3828 0.3762 0.1270 0.3489 0.3111 0.2963 0.2671 0.2619
0.2529 0.2476 0.2373 0.2006 0.1966 0.1885 0.1713 0.1681 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.14389645
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403837.88753300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07295935
PAW double counting = 64046.95561936 -62425.89372226
entropy T*S EENTRO = -0.00129866
eigenvalues EBANDS = -2375.31237115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.61848787 eV
energy without entropy = -408.61718921 energy(sigma->0) = -408.61805498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12686
total energy-change (2. order) :-0.1682174E+00 (-0.1114080E-02)
number of electron 674.0000010 magnetization 1.5197579
augmentation part 200.3475928 magnetization 1.3728342
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.346301 electrons x Angstroem
Tr[quadrupol] -14376.535589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003508 eV
added-field ion interaction -20.492574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57583E-01 rms(broyden)= 0.57579E-01
rms(prec ) = 0.60132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
23.2496 3.3417 3.3417 2.6102 1.5541 1.5541 1.6970 1.6970 1.3101 1.3101
0.9972 0.9972 0.7189 0.7189 0.6607 0.6607 0.6993 0.6993 0.6807 0.6015
0.6015 0.3828 0.3828 0.4135 0.1270 0.3548 0.3243 0.3067 0.2980 0.2664
0.2625 0.2531 0.2474 0.2362 0.2006 0.1966 0.1885 0.1713 0.1681 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.15623269
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403792.87651147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.77209235
PAW double counting = 64053.61162640 -62432.58385438
entropy T*S EENTRO = -0.00099725
eigenvalues EBANDS = -2428.16925565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.78670527 eV
energy without entropy = -408.78570801 energy(sigma->0) = -408.78637285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13133
total energy-change (2. order) :-0.1144792E+00 (-0.1429393E-02)
number of electron 674.0000010 magnetization 1.4087753
augmentation part 200.3731313 magnetization 1.1781490
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.202843 electrons x Angstroem
Tr[quadrupol] -14374.433003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001204 eV
added-field ion interaction -7.161697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61505E-01 rms(broyden)= 0.61501E-01
rms(prec ) = 0.64554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
23.1072 4.5966 3.2732 2.6022 1.5577 1.5577 1.6517 1.6517 1.4227 1.4227
0.9893 0.9893 0.7187 0.7187 0.6676 0.6676 0.7420 0.7420 0.6935 0.6935
0.5773 0.5773 0.3828 0.3828 0.1270 0.3710 0.3527 0.3145 0.3021 0.2741
0.2669 0.2615 0.2531 0.2473 0.2368 0.2006 0.1966 0.1885 0.1713 0.1680
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.48941412
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403739.72347907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53235240
PAW double counting = 64062.11270742 -62441.09168828
entropy T*S EENTRO = -0.00028954
eigenvalues EBANDS = -2494.52416359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.90118450 eV
energy without entropy = -408.90089496 energy(sigma->0) = -408.90108799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11828
total energy-change (2. order) :-0.3239731E-01 (-0.5843737E-03)
number of electron 674.0000010 magnetization 0.8382023
augmentation part 200.3860855 magnetization 0.5873187
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.113735 electrons x Angstroem
Tr[quadrupol] -14372.986448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -2.658239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71590E-01 rms(broyden)= 0.71588E-01
rms(prec ) = 0.77786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
23.2839 6.3769 2.9788 2.1986 2.1986 1.6915 1.6915 1.5515 1.5515 1.1051
0.9840 0.9840 0.9175 0.9175 0.7189 0.7189 0.7103 0.7103 0.6659 0.6659
0.5840 0.5840 0.3828 0.3828 0.4056 0.1270 0.3635 0.3478 0.3101 0.2982
0.2691 0.2610 0.2561 0.2522 0.2471 0.2360 0.2006 0.1966 0.1885 0.1713
0.1680 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.99369708
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403708.47983849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43590315
PAW double counting = 64071.12103796 -62450.14290106
entropy T*S EENTRO = -0.00029887
eigenvalues EBANDS = -2530.16514363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93358182 eV
energy without entropy = -408.93328295 energy(sigma->0) = -408.93348219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11676
total energy-change (2. order) :-0.1450563E+00 (-0.5474772E-03)
number of electron 674.0000010 magnetization 0.2311745
augmentation part 200.3969318 magnetization 0.0565909
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.058026 electrons x Angstroem
Tr[quadrupol] -14371.775074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -1.183077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72919E-01 rms(broyden)= 0.72918E-01
rms(prec ) = 0.84405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
23.8233 8.7456 2.6420 2.6420 2.3891 1.7499 1.7499 1.5450 1.5450 1.1524
1.1524 0.9720 0.9720 0.7189 0.7189 0.8848 0.6650 0.6650 0.7052 0.7052
0.7067 0.5666 0.5666 0.3828 0.3828 0.1270 0.3780 0.3584 0.3242 0.3085
0.2966 0.2663 0.2627 0.2527 0.2483 0.2441 0.2358 0.2006 0.1966 0.1885
0.1713 0.1680 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46913872
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403684.23057380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23832456
PAW double counting = 64079.39510964 -62458.49322621
entropy T*S EENTRO = -0.00122623
eigenvalues EBANDS = -2555.76014680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.07863809 eV
energy without entropy = -409.07741185 energy(sigma->0) = -409.07822934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11215
total energy-change (2. order) :-0.6585603E-01 (-0.3596584E-03)
number of electron 674.0000010 magnetization 0.1213103
augmentation part 200.3928906 magnetization 0.0694758
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.078572 electrons x Angstroem
Tr[quadrupol] -14371.841826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000181 eV
added-field ion interaction -1.367542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49243E-01 rms(broyden)= 0.49243E-01
rms(prec ) = 0.56704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
23.7116 9.4653 2.6067 2.6067 2.5142 1.7683 1.7683 1.5453 1.5453 1.2597
1.2597 0.9659 0.9659 0.7188 0.7188 0.8285 0.8285 0.6650 0.6650 0.6819
0.6819 0.5854 0.5386 0.5386 0.3828 0.3828 0.1270 0.3799 0.3567 0.3205
0.3094 0.2948 0.2673 0.2621 0.2530 0.2474 0.2438 0.2356 0.2006 0.1966
0.1885 0.1713 0.1680 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28459170
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403685.57196549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17929987
PAW double counting = 64078.33518197 -62457.44159729
entropy T*S EENTRO = -0.00161939
eigenvalues EBANDS = -2554.23234754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14449411 eV
energy without entropy = -409.14287473 energy(sigma->0) = -409.14395432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10838
total energy-change (2. order) :-0.2996811E-01 (-0.1723455E-03)
number of electron 674.0000010 magnetization -0.1021196
augmentation part 200.3858654 magnetization -0.1202762
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.096938 electrons x Angstroem
Tr[quadrupol] -14372.022767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction -1.687213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35729E-01 rms(broyden)= 0.35729E-01
rms(prec ) = 0.40247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
24.1594 6.6800 2.7819 2.2332 1.8211 1.8211 1.3695 1.3695 1.3452 1.3452
0.9125 0.9125 0.6971 0.6971 0.7789 0.7789 0.6668 0.6668 0.6140 0.6140
0.4393 0.4393 0.3565 0.3565 0.1465 0.3211 0.3117 0.1656 0.1712 0.1681
0.1859 0.1965 0.2009 0.2944 0.2674 0.2674 0.2564 0.2356 0.2473 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96482716
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403690.13564298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16855117
PAW double counting = 64081.39357880 -62460.51039268
entropy T*S EENTRO = -0.00167866
eigenvalues EBANDS = -2549.35766708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17446223 eV
energy without entropy = -409.17278357 energy(sigma->0) = -409.17390267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13034
total energy-change (2. order) : 0.3380378E-01 (-0.7411752E-03)
number of electron 674.0000010 magnetization -0.0185713
augmentation part 200.3637639 magnetization 0.0383925
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.200005 electrons x Angstroem
Tr[quadrupol] -14373.429731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001170 eV
added-field ion interaction -4.077825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17921E-01 rms(broyden)= 0.17913E-01
rms(prec ) = 0.18698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
24.0295 7.7597 2.7845 1.8212 1.8212 2.0170 2.0170 1.3458 1.3458 1.2085
0.9430 0.9430 0.6955 0.6955 0.8282 0.8282 0.7124 0.7124 0.6444 0.6444
0.5648 0.4654 0.3747 0.3555 0.1433 0.3272 0.1656 0.1712 0.1680 0.1865
0.1965 0.2010 0.3123 0.2994 0.2883 0.2684 0.2684 0.2564 0.2357 0.2435
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.57331946
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403721.77875305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29349993
PAW double counting = 64070.73639858 -62449.77149213
entropy T*S EENTRO = -0.00142486
eigenvalues EBANDS = -2515.49616844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.14065845 eV
energy without entropy = -409.13923359 energy(sigma->0) = -409.14018350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11127
total energy-change (2. order) :-0.3936749E-01 (-0.1363986E-03)
number of electron 674.0000010 magnetization 0.0173483
augmentation part 200.3548247 magnetization 0.0535206
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.200061 electrons x Angstroem
Tr[quadrupol] -14372.906815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001171 eV
added-field ion interaction -12.435606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13309E-01 rms(broyden)= 0.13308E-01
rms(prec ) = 0.14558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
24.0356 9.2156 2.7849 2.2037 2.2037 1.8329 1.8329 1.2852 1.2852 1.1998
0.9560 0.9560 0.9390 0.9390 0.6989 0.6989 0.7275 0.7275 0.6540 0.6540
0.5786 0.5178 0.1315 0.3920 0.3600 0.3600 0.3242 0.3129 0.1656 0.1712
0.1680 0.1871 0.1965 0.2008 0.2948 0.2758 0.2758 0.2656 0.2357 0.2545
0.2435 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.21553821
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403721.98773971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.27019828
PAW double counting = 64073.07877132 -62452.08936158
entropy T*S EENTRO = -0.00160055
eigenvalues EBANDS = -2506.96979396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.18002594 eV
energy without entropy = -409.17842539 energy(sigma->0) = -409.17949242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11439
total energy-change (2. order) :-0.3933716E-01 (-0.1326644E-03)
number of electron 674.0000010 magnetization -0.0046726
augmentation part 200.3473830 magnetization 0.0135766
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.207581 electrons x Angstroem
Tr[quadrupol] -14372.662086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001261 eV
added-field ion interaction -15.999779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10400E-01 rms(broyden)= 0.10399E-01
rms(prec ) = 0.11565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
24.1077 9.9950 2.7847 2.2275 2.2275 1.8240 1.8240 1.3244 1.3244 1.4451
0.9313 0.9313 0.9514 0.9514 0.7001 0.7001 0.7633 0.7633 0.6947 0.6947
0.5821 0.5821 0.4018 0.1338 0.3704 0.3605 0.3437 0.1656 0.1712 0.1680
0.1869 0.1965 0.2008 0.3174 0.3101 0.2951 0.2782 0.2357 0.2661 0.2594
0.2543 0.2435 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.65127545
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403721.99998119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24196238
PAW double counting = 64072.85536876 -62451.83490150
entropy T*S EENTRO = -0.00170095
eigenvalues EBANDS = -2503.43534809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21936310 eV
energy without entropy = -409.21766215 energy(sigma->0) = -409.21879612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10698
total energy-change (2. order) :-0.2996149E-01 (-0.4625608E-04)
number of electron 674.0000010 magnetization -0.0134487
augmentation part 200.3486575 magnetization 0.0029572
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.215171 electrons x Angstroem
Tr[quadrupol] -14372.561080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001354 eV
added-field ion interaction -17.868730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93439E-02 rms(broyden)= 0.93434E-02
rms(prec ) = 0.12261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
24.0725 10.7357 2.8031 2.2865 2.2865 1.8197 1.8197 1.8426 1.3373 1.3373
0.9530 0.9530 1.0183 1.0183 0.6822 0.6822 0.7883 0.7883 0.7224 0.7224
0.5950 0.5950 0.4832 0.4009 0.1357 0.3734 0.3571 0.1656 0.1712 0.1681
0.1868 0.1965 0.2008 0.3299 0.3177 0.3097 0.2943 0.2762 0.2661 0.2357
0.2588 0.2531 0.2473 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.78222986
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403721.78728534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21240739
PAW double counting = 64069.99118871 -62448.95775030
entropy T*S EENTRO = -0.00166026
eigenvalues EBANDS = -2501.79241671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24932459 eV
energy without entropy = -409.24766434 energy(sigma->0) = -409.24877117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11061
total energy-change (2. order) :-0.3509147E-01 (-0.4498584E-04)
number of electron 674.0000010 magnetization 0.0029688
augmentation part 200.3516022 magnetization 0.0166691
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.223018 electrons x Angstroem
Tr[quadrupol] -14372.582349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001455 eV
added-field ion interaction -17.854987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79778E-02 rms(broyden)= 0.79774E-02
rms(prec ) = 0.11009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
17.7636 7.7462 2.7746 2.7746 1.6207 1.6207 2.0486 1.7400 1.0777 1.0777
0.7663 0.7663 0.7828 0.7828 0.7215 0.7215 0.6535 0.6535 0.6483 0.4695
0.4695 0.3890 0.3687 0.3586 0.3255 0.1656 0.1677 0.1766 0.1714 0.2035
0.1981 0.1981 0.3029 0.2952 0.2800 0.2635 0.2551 0.2359 0.2458 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.79587295
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403722.07429320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17810824
PAW double counting = 64067.04987058 -62446.01084906
entropy T*S EENTRO = -0.00155324
eigenvalues EBANDS = -2501.52553437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28441606 eV
energy without entropy = -409.28286283 energy(sigma->0) = -409.28389832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) :-0.5714105E-02 (-0.1152035E-04)
number of electron 674.0000010 magnetization 0.0090976
augmentation part 200.3531339 magnetization 0.0158075
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.226182 electrons x Angstroem
Tr[quadrupol] -14372.696103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001497 eV
added-field ion interaction -17.433466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61398E-02 rms(broyden)= 0.61391E-02
rms(prec ) = 0.73444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
17.6416 8.7412 2.9439 2.9439 1.6478 1.6478 2.0280 1.7555 1.0926 1.0926
0.7444 0.7444 0.8531 0.8531 0.7282 0.7282 0.6506 0.6506 0.6378 0.5459
0.5459 0.1062 0.3958 0.3660 0.3660 0.3242 0.3242 0.1654 0.1679 0.1713
0.1880 0.2066 0.1958 0.2955 0.2955 0.2790 0.2630 0.2524 0.2357 0.2459
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.21735228
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403723.83761842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17624689
PAW double counting = 64065.56131384 -62444.52241434
entropy T*S EENTRO = -0.00158243
eigenvalues EBANDS = -2500.18739004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29013017 eV
energy without entropy = -409.28854774 energy(sigma->0) = -409.28960269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9794
total energy-change (2. order) :-0.1580782E-01 (-0.1483256E-04)
number of electron 674.0000010 magnetization -0.0068533
augmentation part 200.3518634 magnetization -0.0024276
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.233665 electrons x Angstroem
Tr[quadrupol] -14372.783778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001597 eV
added-field ion interaction -16.615901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36653E-02 rms(broyden)= 0.36649E-02
rms(prec ) = 0.44512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
17.6251 9.6734 3.2381 2.7272 1.7284 1.7284 2.0936 1.7766 1.1140 1.1140
0.7266 0.7266 0.8889 0.8889 0.7402 0.7402 0.6415 0.6415 0.6848 0.6178
0.5307 0.5307 0.1131 0.3975 0.3661 0.3661 0.3187 0.3187 0.1713 0.1654
0.1679 0.1882 0.2059 0.1959 0.2960 0.2792 0.2862 0.2629 0.2357 0.2515
0.2459 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.03481686
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403724.99309723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16398437
PAW double counting = 64065.41671205 -62444.37821592
entropy T*S EENTRO = -0.00163189
eigenvalues EBANDS = -2499.85246829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30593799 eV
energy without entropy = -409.30430611 energy(sigma->0) = -409.30539403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8693
total energy-change (2. order) :-0.5780271E-02 (-0.6021705E-05)
number of electron 674.0000010 magnetization -0.0115490
augmentation part 200.3515209 magnetization -0.0048144
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.239608 electrons x Angstroem
Tr[quadrupol] -14372.867676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001680 eV
added-field ion interaction -16.323639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36010E-02 rms(broyden)= 0.36007E-02
rms(prec ) = 0.46355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
17.5897 10.2897 3.3749 2.4786 2.4786 1.7195 1.7195 1.8387 1.1048 1.1048
1.0509 0.7313 0.7313 0.8799 0.8799 0.6873 0.6873 0.7529 0.7529 0.6225
0.5624 0.5624 0.1231 0.3982 0.3672 0.3672 0.3251 0.3251 0.1652 0.1679
0.1712 0.1883 0.2059 0.1961 0.3029 0.2941 0.2778 0.2660 0.2619 0.2357
0.2436 0.2458 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.32699593
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403726.23432429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16076353
PAW double counting = 64065.22699399 -62444.18990777
entropy T*S EENTRO = -0.00161054
eigenvalues EBANDS = -2498.90459116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31171826 eV
energy without entropy = -409.31010772 energy(sigma->0) = -409.31118142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8241
total energy-change (2. order) :-0.3457066E-02 (-0.4958972E-05)
number of electron 674.0000010 magnetization 0.0077154
augmentation part 200.3514810 magnetization 0.0131504
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.245539 electrons x Angstroem
Tr[quadrupol] -14372.972925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001764 eV
added-field ion interaction -15.995083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26014E-02 rms(broyden)= 0.26012E-02
rms(prec ) = 0.29129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
17.4497 10.5840 3.6429 2.5782 2.5782 1.6463 1.6463 1.8488 1.3775 1.1264
1.1264 0.7297 0.7297 0.8746 0.8746 0.7566 0.7566 0.6902 0.6902 0.6193
0.5675 0.5675 0.4898 0.1230 0.3984 0.3652 0.3652 0.1652 0.1679 0.1712
0.1883 0.2044 0.1961 0.3216 0.3216 0.2951 0.2951 0.2777 0.2632 0.2360
0.2537 0.2438 0.2458 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.65546802
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403727.78033120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16013054
PAW double counting = 64064.91978464 -62443.88338309
entropy T*S EENTRO = -0.00160396
eigenvalues EBANDS = -2497.68920232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31517533 eV
energy without entropy = -409.31357137 energy(sigma->0) = -409.31464068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7807
total energy-change (2. order) :-0.1219983E-02 (-0.3172128E-05)
number of electron 674.0000010 magnetization 0.0273683
augmentation part 200.3515731 magnetization 0.0274846
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.249859 electrons x Angstroem
Tr[quadrupol] -14373.025745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001826 eV
added-field ion interaction -16.276484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15900E-02 rms(broyden)= 0.15896E-02
rms(prec ) = 0.17806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
13.7950 10.2278 2.6554 2.6554 2.3025 1.8161 1.4006 1.4006 1.4823 1.0976
0.8043 0.8043 0.9558 0.6682 0.6682 0.7426 0.7170 0.7170 0.5828 0.5828
0.4963 0.1076 0.3823 0.3718 0.3591 0.3382 0.1653 0.1678 0.1712 0.2016
0.1881 0.3123 0.2959 0.2883 0.2657 0.2530 0.2358 0.2394 0.2470 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.37400479
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403729.00907344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16129185
PAW double counting = 64064.81923988 -62443.78370034
entropy T*S EENTRO = -0.00159443
eigenvalues EBANDS = -2496.18052566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31639531 eV
energy without entropy = -409.31480089 energy(sigma->0) = -409.31586384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7284
total energy-change (2. order) :-0.7294122E-03 (-0.2266868E-05)
number of electron 674.0000010 magnetization 0.0091509
augmentation part 200.3516796 magnetization 0.0048942
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.251934 electrons x Angstroem
Tr[quadrupol] -14373.042858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001857 eV
added-field ion interaction -16.411689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16278E-02 rms(broyden)= 0.16275E-02
rms(prec ) = 0.19626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
14.1335 10.1163 2.7947 2.6891 2.3348 1.9764 1.4055 1.4055 1.4589 0.8171
0.8171 1.0207 1.0207 0.6971 0.6971 0.7340 0.7340 0.7406 0.5881 0.5881
0.5873 0.4962 0.1099 0.3834 0.3735 0.3379 0.1678 0.1652 0.1711 0.1884
0.2018 0.3214 0.3075 0.2928 0.2839 0.2657 0.2362 0.2513 0.2396 0.2466
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.23876850
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403729.49217541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16164261
PAW double counting = 64064.94302139 -62443.90814561
entropy T*S EENTRO = -0.00159421
eigenvalues EBANDS = -2495.56260405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31712473 eV
energy without entropy = -409.31553052 energy(sigma->0) = -409.31659332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6746
total energy-change (2. order) :-0.6966880E-03 (-0.9129476E-06)
number of electron 674.0000010 magnetization 0.0087368
augmentation part 200.3520162 magnetization 0.0076737
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.254583 electrons x Angstroem
Tr[quadrupol] -14373.032569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001896 eV
added-field ion interaction -17.343836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13758E-02 rms(broyden)= 0.13755E-02
rms(prec ) = 0.17814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
14.1550 10.1245 3.1346 2.6699 2.3063 2.0616 1.4117 1.4117 1.7583 1.0422
1.0422 1.0492 0.8180 0.8180 0.6622 0.6622 0.7069 0.6777 0.6777 0.6321
0.6321 0.4971 0.1098 0.3846 0.3730 0.3367 0.3367 0.1652 0.1678 0.1711
0.1884 0.2010 0.3135 0.2942 0.2260 0.2657 0.2390 0.2579 0.2541 0.2463
0.2435 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.30658212
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403730.05547567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16116564
PAW double counting = 64064.79001834 -62443.75668363
entropy T*S EENTRO = -0.00159199
eigenvalues EBANDS = -2494.06579827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31782142 eV
energy without entropy = -409.31622943 energy(sigma->0) = -409.31729075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6537
total energy-change (2. order) :-0.5529250E-03 (-0.1047295E-05)
number of electron 674.0000010 magnetization -0.0021876
augmentation part 200.3519404 magnetization -0.0036080
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.257097 electrons x Angstroem
Tr[quadrupol] -14373.027292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001934 eV
added-field ion interaction -18.282151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75190E-03 rms(broyden)= 0.75126E-03
rms(prec ) = 0.91053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
14.0113 10.0734 4.0613 2.6000 2.3145 2.2565 1.4303 1.4303 1.7427 1.1024
1.1024 1.1018 0.7992 0.7992 0.8472 0.6673 0.6673 0.7145 0.7145 0.5953
0.5953 0.5428 0.5003 0.1062 0.3855 0.3732 0.3370 0.1652 0.1677 0.1711
0.1876 0.1896 0.2049 0.3235 0.3111 0.2935 0.2828 0.2672 0.2372 0.2520
0.2482 0.2448 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.36822953
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403730.80635156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16195949
PAW double counting = 64064.88856173 -62443.85614822
entropy T*S EENTRO = -0.00159116
eigenvalues EBANDS = -2492.37699619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31837434 eV
energy without entropy = -409.31678318 energy(sigma->0) = -409.31784395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6603
total energy-change (2. order) :-0.3397675E-03 (-0.5892672E-06)
number of electron 674.0000010 magnetization -0.0027509
augmentation part 200.3520534 magnetization -0.0020077
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.256884 electrons x Angstroem
Tr[quadrupol] -14373.596410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001931 eV
added-field ion interaction -7.536832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16148E-02 rms(broyden)= 0.16144E-02
rms(prec ) = 0.23499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
14.0389 10.1986 4.1634 2.6963 2.3272 2.3272 1.7792 1.4053 1.4053 0.8000
0.8000 1.0999 1.0999 1.0164 1.0164 0.6815 0.6815 0.6973 0.6973 0.6092
0.6092 0.6123 0.0544 0.5006 0.4375 0.3799 0.3697 0.3369 0.1653 0.1678
0.1713 0.1845 0.1887 0.2054 0.3235 0.3107 0.2931 0.2824 0.2655 0.2371
0.2513 0.2481 0.2444 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.11355199
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403731.31471935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16218529
PAW double counting = 64064.74211269 -62443.71013461
entropy T*S EENTRO = -0.00158856
eigenvalues EBANDS = -2502.61408361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31871411 eV
energy without entropy = -409.31712555 energy(sigma->0) = -409.31818459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) :-0.7997805E-04 (-0.1442097E-06)
number of electron 674.0000010 magnetization -0.0057235
augmentation part 200.3520783 magnetization -0.0048148
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.256675 electrons x Angstroem
Tr[quadrupol] -14373.872741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001927 eV
added-field ion interaction -2.169972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10414E-02 rms(broyden)= 0.10409E-02
rms(prec ) = 0.15470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
11.2137 8.8568 4.1519 2.3722 2.3722 2.1117 1.9893 1.1242 1.1242 1.2241
1.0307 1.0307 0.7707 0.7707 0.7776 0.6945 0.6945 0.6984 0.6984 0.5984
0.0557 0.4999 0.4001 0.3758 0.3528 0.1653 0.1678 0.1746 0.1885 0.1859
0.3256 0.3155 0.3029 0.2798 0.2857 0.2319 0.2587 0.2515 0.2443 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48041573
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403731.38181715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16210989
PAW double counting = 64064.69418739 -62443.66214327
entropy T*S EENTRO = -0.00158779
eigenvalues EBANDS = -2507.91392093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31879409 eV
energy without entropy = -409.31720630 energy(sigma->0) = -409.31826482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5085
total energy-change (2. order) :-0.1279984E-03 (-0.1701163E-06)
number of electron 674.0000010 magnetization -0.0017353
augmentation part 200.3519738 magnetization -0.0000049
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.257693 electrons x Angstroem
Tr[quadrupol] -14373.994424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001943 eV
added-field ion interaction 0.127989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92408E-03 rms(broyden)= 0.92347E-03
rms(prec ) = 0.12702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2340
11.1819 8.9137 4.1387 2.4642 2.4642 2.0091 2.0091 1.1603 1.1603 1.2130
1.2130 0.7957 0.7957 1.0139 0.8327 0.8327 0.7082 0.7082 0.6435 0.5897
0.0306 0.5321 0.4817 0.3883 0.3712 0.1654 0.1678 0.1746 0.1831 0.1884
0.3394 0.3238 0.3039 0.3039 0.2858 0.2793 0.2320 0.2583 0.2442 0.2429
0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77836130
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403731.44180098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16197864
PAW double counting = 64064.65539552 -62443.62319264
entropy T*S EENTRO = -0.00159236
eigenvalues EBANDS = -2510.15203362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31892208 eV
energy without entropy = -409.31732973 energy(sigma->0) = -409.31839130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4340
total energy-change (2. order) :-0.8611800E-04 (-0.1082981E-06)
number of electron 674.0000010 magnetization -0.0011449
augmentation part 200.3518949 magnetization -0.0002832
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.258672 electrons x Angstroem
Tr[quadrupol] -14374.043082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001957 eV
added-field ion interaction 0.900253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11523E-02 rms(broyden)= 0.11519E-02
rms(prec ) = 0.16963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
11.3080 8.9313 4.1400 2.5775 2.5775 2.0168 2.0168 1.1856 1.1856 1.2832
1.2832 1.0555 0.7921 0.7921 0.8645 0.8645 0.6654 0.6654 0.6724 0.6724
0.6018 0.0289 0.4933 0.4037 0.3763 0.3584 0.1654 0.1678 0.1746 0.1806
0.1884 0.3233 0.3146 0.3033 0.2227 0.2872 0.2798 0.2645 0.2566 0.2514
0.2442 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55061025
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403731.59902363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16225708
PAW double counting = 64064.64945744 -62443.61722159
entropy T*S EENTRO = -0.00159301
eigenvalues EBANDS = -2510.76745678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31900820 eV
energy without entropy = -409.31741519 energy(sigma->0) = -409.31847720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3874
total energy-change (2. order) :-0.6460721E-04 (-0.7001156E-07)
number of electron 674.0000010 magnetization -0.0007849
augmentation part 200.3518658 magnetization -0.0001625
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.259499 electrons x Angstroem
Tr[quadrupol] -14374.050211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001970 eV
added-field ion interaction 0.903131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13618E-02 rms(broyden)= 0.13615E-02
rms(prec ) = 0.20346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2279
11.3136 8.9322 4.4470 2.5488 2.5488 2.1082 1.9863 1.1930 1.1930 1.5631
1.3280 0.8016 0.8016 0.9690 0.9690 0.8854 0.7156 0.6890 0.6543 0.6543
0.6033 0.0284 0.4685 0.4685 0.3930 0.3723 0.1654 0.1678 0.1746 0.1800
0.1884 0.2050 0.3405 0.3230 0.3106 0.3022 0.2799 0.2848 0.2569 0.2540
0.2454 0.2430 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55347540
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403731.70571801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16235390
PAW double counting = 64064.59099892 -62443.55867760
entropy T*S EENTRO = -0.00159398
eigenvalues EBANDS = -2510.66387348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31907281 eV
energy without entropy = -409.31747883 energy(sigma->0) = -409.31854148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.2483490E-04 (-0.2270430E-07)
number of electron 674.0000010 magnetization -0.0018512
augmentation part 200.3518622 magnetization -0.0014493
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.259992 electrons x Angstroem
Tr[quadrupol] -14374.018912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001977 eV
added-field ion interaction 0.129131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95761E-03 rms(broyden)= 0.95714E-03
rms(prec ) = 0.14371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
11.3196 8.9534 4.8451 2.6167 2.6167 2.2139 1.9845 1.8608 1.2126 1.2126
1.2770 0.8405 0.8405 0.9693 0.9693 0.8762 0.7071 0.7071 0.7521 0.6647
0.0263 0.6095 0.5616 0.4924 0.4443 0.3860 0.3684 0.1654 0.1748 0.1707
0.1683 0.1885 0.1849 0.3367 0.3222 0.3057 0.3005 0.2798 0.2852 0.2581
0.2509 0.2449 0.2429 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77946807
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403731.83520572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16253832
PAW double counting = 64064.53176301 -62443.49937041
entropy T*S EENTRO = -0.00159460
eigenvalues EBANDS = -2509.76065835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31909764 eV
energy without entropy = -409.31750304 energy(sigma->0) = -409.31856611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.3682973E-04 (-0.3035374E-07)
number of electron 674.0000010 magnetization -0.0005263
augmentation part 200.3518878 magnetization -0.0000452
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.260718 electrons x Angstroem
Tr[quadrupol] -14373.988726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001989 eV
added-field ion interaction -0.648389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74868E-03 rms(broyden)= 0.74809E-03
rms(prec ) = 0.11088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
10.7055 9.4112 4.5079 2.5495 2.5495 2.0016 1.8422 1.7242 1.2664 1.0068
1.0068 0.7309 0.7309 0.8574 0.8574 0.7355 0.0153 0.6263 0.5981 0.5310
0.5310 0.4517 0.4517 0.4104 0.1980 0.1833 0.1713 0.1655 0.1682 0.3653
0.3422 0.3267 0.3077 0.3049 0.2817 0.2705 0.2524 0.2412 0.2437 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00193662
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403731.96264008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16259380
PAW double counting = 64064.43102038 -62443.39850266
entropy T*S EENTRO = -0.00159437
eigenvalues EBANDS = -2508.85591019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31913447 eV
energy without entropy = -409.31754010 energy(sigma->0) = -409.31860302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3226
total energy-change (2. order) :-0.1553400E-04 (-0.4149397E-07)
number of electron 674.0000010 magnetization -0.0000442
augmentation part 200.3519010 magnetization 0.0001573
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.261180 electrons x Angstroem
Tr[quadrupol] -14373.955283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001996 eV
added-field ion interaction -1.428801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46758E-03 rms(broyden)= 0.46663E-03
rms(prec ) = 0.69444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
10.9463 9.4316 4.7415 2.7958 2.4991 2.1954 1.8948 1.7443 1.2271 1.1546
1.1546 0.7377 0.7377 0.8611 0.8611 0.7836 0.0122 0.6432 0.5468 0.5468
0.5817 0.5817 0.4336 0.4336 0.4046 0.3630 0.1979 0.1654 0.1715 0.1682
0.1817 0.3371 0.3239 0.3067 0.3026 0.2808 0.2704 0.2522 0.2414 0.2436
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.22151813
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403732.05037944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16270062
PAW double counting = 64064.41598950 -62443.38355486
entropy T*S EENTRO = -0.00159311
eigenvalues EBANDS = -2507.98779289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31915001 eV
energy without entropy = -409.31755689 energy(sigma->0) = -409.31861897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3447
total energy-change (2. order) :-0.1920966E-04 (-0.4916282E-07)
number of electron 674.0000010 magnetization 0.0005273
augmentation part 200.3519219 magnetization 0.0005930
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.261680 electrons x Angstroem
Tr[quadrupol] -14373.921165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002003 eV
added-field ion interaction -2.212286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23458E-03 rms(broyden)= 0.23268E-03
rms(prec ) = 0.33279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
10.9853 9.5405 4.8480 2.9316 2.5054 2.2883 1.8388 1.8388 1.2499 1.2499
1.1728 0.7546 0.7546 0.8679 0.8679 0.8134 0.0117 0.5770 0.5770 0.6443
0.5782 0.5782 0.4321 0.4321 0.4069 0.1655 0.1715 0.1681 0.1816 0.1979
0.3643 0.3378 0.3362 0.3223 0.3071 0.2934 0.2766 0.2685 0.2372 0.2507
0.2442 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.43802554
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403732.11624603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16271547
PAW double counting = 64064.39078162 -62443.35835899
entropy T*S EENTRO = -0.00159275
eigenvalues EBANDS = -2507.13845610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31916922 eV
energy without entropy = -409.31757646 energy(sigma->0) = -409.31863830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2797
total energy-change (2. order) :-0.7900395E-05 (-0.1828083E-07)
number of electron 674.0000010 magnetization 0.0005273
augmentation part 200.3519219 magnetization 0.0005930
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.261952 electrons x Angstroem
Tr[quadrupol] -14373.883937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002007 eV
added-field ion interaction -2.996153 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.65415454
Ewald energy TEWEN = 353798.35332873
-Hartree energ DENC = -403732.14471567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16273017
PAW double counting = 64064.38483328 -62443.35237735
entropy T*S EENTRO = -0.00159237
eigenvalues EBANDS = -2506.32617176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31917712 eV
energy without entropy = -409.31758475 energy(sigma->0) = -409.31864633
--------------------------------------------------------------------------------------------------------
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 -73.7889 2 -73.7775 3 -73.7838 4 -73.7945 5 -73.7887
6 -73.7930 7 -73.7888 8 -73.7907 9 -73.7992 10 -73.7798
11 -73.7882 12 -73.7781 13 -73.7938 14 -73.7882 15 -73.7943
16 -73.7836 17 -74.3009 18 -74.3167 19 -74.2927 20 -74.3038
21 -74.2978 22 -74.3109 23 -74.3025 24 -74.3183 25 -74.3014
26 -74.2989 27 -74.3076 28 -74.3006 29 -74.3144 30 -74.3075
31 -74.3100 32 -74.3104 33 -74.3187 34 -74.2995 35 -74.3278
36 -74.3044 37 -74.3004 38 -74.2926 39 -74.3029 40 -74.3052
41 -74.3050 42 -74.3039 43 -74.3075 44 -74.3007 45 -74.3018
46 -74.3053 47 -74.3310 48 -74.2956 49 -73.7972 50 -73.7795
51 -73.8208 52 -73.8012 53 -73.8488 54 -73.7620 55 -73.8073
56 -73.7946 57 -73.7936 58 -73.7914 59 -73.7886 60 -73.8087
61 -73.7953 62 -73.8199 63 -73.7650 64 -73.7905 65 -38.7115
66 -44.9840 67 -40.4717 68 -40.8284 69 -74.9319 70 -76.3731
71 -77.6371 72 -78.1788 73 -95.4527
E-fermi : -0.1380 XC(G=0): -5.1373 alpha+bet : -5.3882
Fermi energy: -0.1379887451
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5819 1.00000
2 -23.1594 1.00000
3 -21.2878 1.00000
4 -20.1682 1.00000
5 -11.0771 1.00000
6 -10.0843 1.00000
7 -9.7337 1.00000
8 -9.4993 1.00000
9 -8.6171 1.00000
10 -8.3785 1.00000
11 -8.1536 1.00000
12 -7.8977 1.00000
13 -7.8972 1.00000
14 -7.8945 1.00000
15 -7.8928 1.00000
16 -7.8921 1.00000
17 -7.8865 1.00000
18 -7.2644 1.00000
19 -7.2127 1.00000
20 -6.9671 1.00000
21 -6.9645 1.00000
22 -6.9617 1.00000
23 -6.8267 1.00000
24 -6.8230 1.00000
25 -6.8226 1.00000
26 -6.8154 1.00000
27 -6.8117 1.00000
28 -6.8075 1.00000
29 -6.8044 1.00000
30 -6.8034 1.00000
31 -6.8010 1.00000
32 -6.5547 1.00000
33 -6.3615 1.00000
34 -6.3596 1.00000
35 -6.3585 1.00000
36 -6.0805 1.00000
37 -6.0649 1.00000
38 -6.0607 1.00000
39 -6.0591 1.00000
40 -6.0570 1.00000
41 -6.0567 1.00000
42 -6.0530 1.00000
43 -6.0514 1.00000
44 -6.0497 1.00000
45 -6.0475 1.00000
46 -6.0473 1.00000
47 -6.0438 1.00000
48 -6.0423 1.00000
49 -6.0373 1.00000
50 -6.0358 1.00000
51 -5.9628 1.00000
52 -5.9557 1.00000
53 -5.9537 1.00000
54 -5.8968 1.00000
55 -5.8933 1.00000
56 -5.8913 1.00000
57 -5.8883 1.00000
58 -5.8863 1.00000
59 -5.8820 1.00000
60 -5.7404 1.00000
61 -5.7292 1.00000
62 -5.7000 1.00000
63 -5.6978 1.00000
64 -5.6968 1.00000
65 -5.6872 1.00000
66 -5.5767 1.00000
67 -5.5755 1.00000
68 -5.5687 1.00000
69 -5.5678 1.00000
70 -5.5643 1.00000
71 -5.5628 1.00000
72 -5.5416 1.00000
73 -5.2779 1.00000
74 -5.2302 1.00000
75 -5.2258 1.00000
76 -5.2222 1.00000
77 -5.2199 1.00000
78 -5.2179 1.00000
79 -5.1968 1.00000
80 -5.1631 1.00000
81 -5.1293 1.00000
82 -5.1161 1.00000
83 -5.0762 1.00000
84 -5.0699 1.00000
85 -5.0658 1.00000
86 -5.0606 1.00000
87 -5.0572 1.00000
88 -5.0541 1.00000
89 -5.0323 1.00000
90 -5.0217 1.00000
91 -5.0185 1.00000
92 -5.0159 1.00000
93 -5.0152 1.00000
94 -5.0143 1.00000
95 -4.9569 1.00000
96 -4.6272 1.00000
97 -4.6211 1.00000
98 -4.6112 1.00000
99 -4.6055 1.00000
100 -4.6022 1.00000
101 -4.5991 1.00000
102 -4.5597 1.00000
103 -4.5572 1.00000
104 -4.5539 1.00000
105 -4.5503 1.00000
106 -4.5491 1.00000
107 -4.5467 1.00000
108 -4.5450 1.00000
109 -4.5433 1.00000
110 -4.5419 1.00000
111 -4.5401 1.00000
112 -4.5340 1.00000
113 -4.5094 1.00000
114 -4.4224 1.00000
115 -4.4177 1.00000
116 -4.4158 1.00000
117 -4.4138 1.00000
118 -4.4107 1.00000
119 -4.4089 1.00000
120 -4.1546 1.00000
121 -4.1330 1.00000
122 -4.1313 1.00000
123 -4.1260 1.00000
124 -4.1229 1.00000
125 -4.1173 1.00000
126 -4.1091 1.00000
127 -4.1082 1.00000
128 -4.1028 1.00000
129 -4.0437 1.00000
130 -4.0409 1.00000
131 -4.0306 1.00000
132 -3.9983 1.00000
133 -3.9816 1.00000
134 -3.9775 1.00000
135 -3.9649 1.00000
136 -3.9629 1.00000
137 -3.9575 1.00000
138 -3.9567 1.00000
139 -3.8366 1.00000
140 -3.8258 1.00000
141 -3.8240 1.00000
142 -3.8222 1.00000
143 -3.8164 1.00000
144 -3.8075 1.00000
145 -3.8033 1.00000
146 -3.8008 1.00000
147 -3.8003 1.00000
148 -3.6897 1.00000
149 -3.6874 1.00000
150 -3.6293 1.00000
151 -3.5959 1.00000
152 -3.5910 1.00000
153 -3.5871 1.00000
154 -3.5823 1.00000
155 -3.5774 1.00000
156 -3.5387 1.00000
157 -3.4975 1.00000
158 -3.4858 1.00000
159 -3.4835 1.00000
160 -3.3410 1.00000
161 -3.3391 1.00000
162 -3.3365 1.00000
163 -3.3331 1.00000
164 -3.3267 1.00000
165 -3.3245 1.00000
166 -3.2696 1.00000
167 -3.2332 1.00000
168 -3.2300 1.00000
169 -3.2291 1.00000
170 -3.2231 1.00000
171 -3.2188 1.00000
172 -3.2124 1.00000
173 -3.2048 1.00000
174 -3.1807 1.00000
175 -3.1607 1.00000
176 -3.1551 1.00000
177 -3.1452 1.00000
178 -3.1448 1.00000
179 -3.1438 1.00000
180 -3.1387 1.00000
181 -3.1366 1.00000
182 -3.1341 1.00000
183 -3.1308 1.00000
184 -3.1280 1.00000
185 -3.1262 1.00000
186 -3.1239 1.00000
187 -3.1206 1.00000
188 -3.1165 1.00000
189 -3.1128 1.00000
190 -3.1087 1.00000
191 -3.1053 1.00000
192 -3.1024 1.00000
193 -3.0944 1.00000
194 -3.0480 1.00000
195 -3.0033 1.00000
196 -2.9977 1.00000
197 -2.9930 1.00000
198 -2.9893 1.00000
199 -2.9780 1.00000
200 -2.9731 1.00000
201 -2.9421 1.00000
202 -2.9338 1.00000
203 -2.9267 1.00000
204 -2.9210 1.00000
205 -2.9138 1.00000
206 -2.8807 1.00000
207 -2.8596 1.00000
208 -2.8426 1.00000
209 -2.8335 1.00000
210 -2.8312 1.00000
211 -2.8146 1.00000
212 -2.8052 1.00000
213 -2.8042 1.00000
214 -2.7941 1.00000
215 -2.6572 1.00000
216 -2.5296 1.00000
217 -2.4358 1.00000
218 -2.4330 1.00000
219 -2.4239 1.00000
220 -2.4217 1.00000
221 -2.4187 1.00000
222 -2.4151 1.00000
223 -2.3737 1.00000
224 -2.3690 1.00000
225 -2.3656 1.00000
226 -2.3627 1.00000
227 -2.3613 1.00000
228 -2.3549 1.00000
229 -2.3097 1.00000
230 -2.3029 1.00000
231 -2.2975 1.00000
232 -2.2491 1.00000
233 -2.2448 1.00000
234 -2.2258 1.00000
235 -2.1633 1.00000
236 -2.1588 1.00000
237 -2.1568 1.00000
238 -2.1520 1.00000
239 -2.1513 1.00000
240 -2.1447 1.00000
241 -2.1176 1.00000
242 -2.0731 1.00000
243 -2.0680 1.00000
244 -2.0610 1.00000
245 -2.0402 1.00000
246 -2.0159 1.00000
247 -1.9740 1.00000
248 -1.7896 1.00000
249 -1.7779 1.00000
250 -1.7687 1.00000
251 -1.7662 1.00000
252 -1.7648 1.00000
253 -1.7601 1.00000
254 -1.7268 1.00000
255 -1.7057 1.00000
256 -1.7039 1.00000
257 -1.6895 1.00000
258 -1.6856 1.00000
259 -1.6820 1.00000
260 -1.6791 1.00000
261 -1.6770 1.00000
262 -1.6570 1.00000
263 -1.6506 1.00000
264 -1.6480 1.00000
265 -1.6443 1.00000
266 -1.6424 1.00000
267 -1.6395 1.00000
268 -1.5536 1.00000
269 -1.4844 1.00000
270 -1.4756 1.00000
271 -1.4717 1.00000
272 -1.4635 1.00000
273 -1.4628 1.00000
274 -1.4607 1.00000
275 -1.4078 1.00000
276 -1.4047 1.00000
277 -1.4039 1.00000
278 -1.4009 1.00000
279 -1.3809 1.00000
280 -1.3604 1.00000
281 -1.3522 1.00000
282 -1.3509 1.00000
283 -1.3459 1.00000
284 -1.3305 1.00000
285 -1.3217 1.00000
286 -1.3153 1.00000
287 -1.3006 1.00000
288 -1.2182 1.00000
289 -1.2019 1.00000
290 -1.1988 1.00000
291 -1.1940 1.00000
292 -1.1861 1.00000
293 -1.1817 1.00000
294 -1.1758 1.00000
295 -1.0813 1.00000
296 -1.0784 1.00000
297 -1.0758 1.00000
298 -0.9009 1.00000
299 -0.8952 1.00000
300 -0.8689 1.00000
301 -0.6785 1.00000
302 -0.6729 1.00000
303 -0.6705 1.00000
304 -0.6696 1.00000
305 -0.6658 1.00000
306 -0.6645 1.00000
307 -0.6057 1.00000
308 -0.6024 1.00000
309 -0.5329 1.00000
310 -0.4765 1.00000
311 -0.4743 1.00000
312 -0.4724 1.00000
313 -0.4650 1.00000
314 -0.4531 1.00000
315 -0.4238 1.00000
316 -0.3598 1.00000
317 -0.3452 1.00000
318 -0.3246 1.00000
319 -0.2710 1.00055
320 -0.2690 1.00067
321 -0.2674 1.00078
322 -0.1652 0.89327
323 -0.1509 0.71007
324 -0.1082 0.08201
325 -0.1070 0.07137
326 -0.1039 0.04649
327 -0.0996 0.01870
328 -0.0956 -0.00126
329 -0.0942 -0.00701
330 -0.0927 -0.01250
331 -0.0910 -0.01783
332 -0.0893 -0.02223
333 -0.0813 -0.03399
334 -0.0784 -0.03528
335 -0.0739 -0.03498
336 -0.0366 -0.00732
337 -0.0356 -0.00683
338 -0.0318 -0.00527
339 0.0944 -0.00000
340 0.1226 -0.00000
341 0.1278 -0.00000
342 0.1301 -0.00000
343 0.1413 -0.00000
344 0.1416 -0.00000
345 0.1445 -0.00000
346 0.1590 -0.00000
347 0.1608 -0.00000
348 0.1623 -0.00000
349 0.1651 -0.00000
350 0.1677 -0.00000
351 0.1710 -0.00000
352 0.1742 -0.00000
353 0.2420 -0.00000
354 0.4471 -0.00000
355 0.4497 -0.00000
356 0.4510 -0.00000
357 0.4750 -0.00000
358 0.4756 -0.00000
359 0.4771 -0.00000
360 0.5062 -0.00000
361 0.7999 -0.00000
362 0.8196 -0.00000
363 0.8492 -0.00000
364 1.7096 0.00000
365 1.9294 0.00000
366 1.9316 0.00000
367 1.9321 0.00000
368 1.9332 0.00000
369 1.9344 0.00000
370 1.9382 0.00000
371 2.2019 0.00000
372 2.2302 0.00000
373 2.2361 0.00000
374 2.2448 0.00000
375 2.2557 0.00000
376 2.2643 0.00000
377 2.2741 0.00000
378 2.2964 0.00000
379 2.3734 0.00000
380 2.4567 0.00000
381 2.4613 0.00000
382 2.4695 0.00000
383 2.4741 0.00000
384 2.4875 0.00000
385 2.5209 0.00000
386 2.5960 0.00000
387 2.6038 0.00000
388 2.6117 0.00000
389 2.9357 0.00000
390 2.9418 0.00000
391 2.9542 0.00000
392 3.3393 0.00000
393 3.5733 0.00000
394 3.5823 0.00000
395 3.5888 0.00000
396 3.6100 0.00000
397 3.6428 0.00000
398 3.7755 0.00000
399 4.4844 0.00000
400 4.5184 0.00000
401 4.5536 0.00000
402 4.6146 0.00000
403 4.6176 0.00000
404 4.6942 0.00000
405 4.8056 0.00000
406 5.1934 0.00000
407 5.3730 0.00000
408 5.3949 0.00000
409 5.4355 0.00000
410 5.4485 0.00000
411 5.4721 0.00000
412 5.4823 0.00000
413 5.4973 0.00000
414 5.6264 0.00000
415 5.8526 0.00000
416 5.8760 0.00000
417 5.8950 0.00000
418 5.9133 0.00000
419 5.9875 0.00000
420 6.0030 0.00000
421 6.0372 0.00000
422 6.0825 0.00000
423 6.1561 0.00000
424 6.2232 0.00000
425 6.2981 0.00000
426 6.3770 0.00000
427 6.4539 0.00000
428 6.4667 0.00000
429 6.4887 0.00000
430 6.5250 0.00000
431 6.6690 0.00000
432 6.7039 0.00000
433 6.7515 0.00000
434 6.7687 0.00000
435 6.7794 0.00000
436 6.8989 0.00000
437 7.0020 0.00000
438 7.0986 0.00000
439 7.1872 0.00000
440 7.1989 0.00000
441 7.2114 0.00000
442 7.2450 0.00000
443 7.2553 0.00000
444 7.2696 0.00000
445 7.3274 0.00000
446 7.3899 0.00000
447 7.4366 0.00000
448 7.4729 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -26.5818 1.00000
2 -23.1593 1.00000
3 -21.2877 1.00000
4 -20.1681 1.00000
5 -11.0770 1.00000
6 -10.0839 1.00000
7 -9.5018 1.00000
8 -9.4880 1.00000
9 -8.8108 1.00000
10 -8.6170 1.00000
11 -8.2057 1.00000
12 -8.1997 1.00000
13 -8.1693 1.00000
14 -8.1158 1.00000
15 -7.4963 1.00000
16 -7.3111 1.00000
17 -7.3079 1.00000
18 -7.1813 1.00000
19 -7.0212 1.00000
20 -6.9832 1.00000
21 -6.9749 1.00000
22 -6.9701 1.00000
23 -6.9674 1.00000
24 -6.7952 1.00000
25 -6.7920 1.00000
26 -6.7387 1.00000
27 -6.6373 1.00000
28 -6.6365 1.00000
29 -6.6022 1.00000
30 -6.5723 1.00000
31 -6.5683 1.00000
32 -6.5547 1.00000
33 -6.4697 1.00000
34 -6.4644 1.00000
35 -6.4371 1.00000
36 -6.3553 1.00000
37 -6.3521 1.00000
38 -6.3477 1.00000
39 -6.2469 1.00000
40 -6.2366 1.00000
41 -6.2342 1.00000
42 -6.2102 1.00000
43 -6.2057 1.00000
44 -6.1014 1.00000
45 -6.0951 1.00000
46 -6.0859 1.00000
47 -6.0491 1.00000
48 -5.9998 1.00000
49 -5.9921 1.00000
50 -5.9243 1.00000
51 -5.9219 1.00000
52 -5.9010 1.00000
53 -5.8953 1.00000
54 -5.8765 1.00000
55 -5.8747 1.00000
56 -5.8629 1.00000
57 -5.8508 1.00000
58 -5.8413 1.00000
59 -5.8347 1.00000
60 -5.8301 1.00000
61 -5.8232 1.00000
62 -5.8182 1.00000
63 -5.8125 1.00000
64 -5.7444 1.00000
65 -5.7381 1.00000
66 -5.6665 1.00000
67 -5.6628 1.00000
68 -5.6260 1.00000
69 -5.5910 1.00000
70 -5.5725 1.00000
71 -5.5377 1.00000
72 -5.4924 1.00000
73 -5.4841 1.00000
74 -5.4768 1.00000
75 -5.4734 1.00000
76 -5.4064 1.00000
77 -5.4045 1.00000
78 -5.2928 1.00000
79 -5.2858 1.00000
80 -5.2318 1.00000
81 -5.1855 1.00000
82 -5.1695 1.00000
83 -5.1370 1.00000
84 -5.1064 1.00000
85 -5.1055 1.00000
86 -5.0547 1.00000
87 -5.0455 1.00000
88 -5.0030 1.00000
89 -4.9574 1.00000
90 -4.9467 1.00000
91 -4.9334 1.00000
92 -4.9234 1.00000
93 -4.8901 1.00000
94 -4.8839 1.00000
95 -4.8627 1.00000
96 -4.8454 1.00000
97 -4.8169 1.00000
98 -4.7657 1.00000
99 -4.7607 1.00000
100 -4.7056 1.00000
101 -4.6976 1.00000
102 -4.6614 1.00000
103 -4.6561 1.00000
104 -4.6321 1.00000
105 -4.6252 1.00000
106 -4.6191 1.00000
107 -4.5877 1.00000
108 -4.5832 1.00000
109 -4.5071 1.00000
110 -4.5051 1.00000
111 -4.4754 1.00000
112 -4.4594 1.00000
113 -4.4405 1.00000
114 -4.4347 1.00000
115 -4.3877 1.00000
116 -4.3861 1.00000
117 -4.3489 1.00000
118 -4.2513 1.00000
119 -4.2485 1.00000
120 -4.2360 1.00000
121 -4.2090 1.00000
122 -4.2018 1.00000
123 -4.1424 1.00000
124 -4.1356 1.00000
125 -4.0611 1.00000
126 -4.0519 1.00000
127 -4.0477 1.00000
128 -4.0378 1.00000
129 -4.0096 1.00000
130 -4.0055 1.00000
131 -3.9588 1.00000
132 -3.9479 1.00000
133 -3.9375 1.00000
134 -3.9356 1.00000
135 -3.9254 1.00000
136 -3.8969 1.00000
137 -3.8704 1.00000
138 -3.8649 1.00000
139 -3.8413 1.00000
140 -3.8389 1.00000
141 -3.8180 1.00000
142 -3.8126 1.00000
143 -3.7823 1.00000
144 -3.7543 1.00000
145 -3.7507 1.00000
146 -3.6656 1.00000
147 -3.6555 1.00000
148 -3.6433 1.00000
149 -3.6364 1.00000
150 -3.6293 1.00000
151 -3.6191 1.00000
152 -3.5980 1.00000
153 -3.5927 1.00000
154 -3.5508 1.00000
155 -3.5475 1.00000
156 -3.5327 1.00000
157 -3.5132 1.00000
158 -3.5035 1.00000
159 -3.4813 1.00000
160 -3.4720 1.00000
161 -3.4327 1.00000
162 -3.4289 1.00000
163 -3.4249 1.00000
164 -3.4207 1.00000
165 -3.4123 1.00000
166 -3.3980 1.00000
167 -3.3778 1.00000
168 -3.3655 1.00000
169 -3.3573 1.00000
170 -3.3148 1.00000
171 -3.3116 1.00000
172 -3.2968 1.00000
173 -3.2821 1.00000
174 -3.2722 1.00000
175 -3.2636 1.00000
176 -3.2530 1.00000
177 -3.2450 1.00000
178 -3.2282 1.00000
179 -3.2232 1.00000
180 -3.2119 1.00000
181 -3.1753 1.00000
182 -3.1608 1.00000
183 -3.1446 1.00000
184 -3.1239 1.00000
185 -3.1170 1.00000
186 -3.1053 1.00000
187 -3.0991 1.00000
188 -3.0889 1.00000
189 -3.0747 1.00000
190 -3.0709 1.00000
191 -3.0642 1.00000
192 -3.0611 1.00000
193 -3.0473 1.00000
194 -3.0371 1.00000
195 -3.0290 1.00000
196 -3.0218 1.00000
197 -2.9721 1.00000
198 -2.9617 1.00000
199 -2.8922 1.00000
200 -2.8685 1.00000
201 -2.8507 1.00000
202 -2.8271 1.00000
203 -2.7808 1.00000
204 -2.7723 1.00000
205 -2.7624 1.00000
206 -2.7501 1.00000
207 -2.7294 1.00000
208 -2.6757 1.00000
209 -2.6534 1.00000
210 -2.6455 1.00000
211 -2.6381 1.00000
212 -2.6282 1.00000
213 -2.5999 1.00000
214 -2.4893 1.00000
215 -2.4773 1.00000
216 -2.4740 1.00000
217 -2.4703 1.00000
218 -2.4399 1.00000
219 -2.4289 1.00000
220 -2.3275 1.00000
221 -2.3133 1.00000
222 -2.3099 1.00000
223 -2.3065 1.00000
224 -2.3039 1.00000
225 -2.2975 1.00000
226 -2.2923 1.00000
227 -2.2849 1.00000
228 -2.2690 1.00000
229 -2.2664 1.00000
230 -2.2613 1.00000
231 -2.2345 1.00000
232 -2.2173 1.00000
233 -2.1977 1.00000
234 -2.1928 1.00000
235 -2.1738 1.00000
236 -2.1189 1.00000
237 -2.1041 1.00000
238 -2.0922 1.00000
239 -2.0840 1.00000
240 -2.0676 1.00000
241 -2.0486 1.00000
242 -2.0242 1.00000
243 -2.0049 1.00000
244 -1.9605 1.00000
245 -1.9182 1.00000
246 -1.8967 1.00000
247 -1.8761 1.00000
248 -1.8583 1.00000
249 -1.8494 1.00000
250 -1.8297 1.00000
251 -1.8236 1.00000
252 -1.7391 1.00000
253 -1.7333 1.00000
254 -1.7137 1.00000
255 -1.6891 1.00000
256 -1.6396 1.00000
257 -1.6376 1.00000
258 -1.5973 1.00000
259 -1.5357 1.00000
260 -1.5315 1.00000
261 -1.5169 1.00000
262 -1.5035 1.00000
263 -1.4978 1.00000
264 -1.4870 1.00000
265 -1.4768 1.00000
266 -1.4399 1.00000
267 -1.4129 1.00000
268 -1.3576 1.00000
269 -1.3449 1.00000
270 -1.3253 1.00000
271 -1.3197 1.00000
272 -1.3166 1.00000
273 -1.3054 1.00000
274 -1.2703 1.00000
275 -1.2584 1.00000
276 -1.2426 1.00000
277 -1.2381 1.00000
278 -1.2335 1.00000
279 -1.2299 1.00000
280 -1.2221 1.00000
281 -1.2041 1.00000
282 -1.1899 1.00000
283 -1.1654 1.00000
284 -1.1544 1.00000
285 -1.1378 1.00000
286 -1.1152 1.00000
287 -1.1059 1.00000
288 -1.0829 1.00000
289 -1.0696 1.00000
290 -1.0358 1.00000
291 -1.0296 1.00000
292 -0.9854 1.00000
293 -0.9704 1.00000
294 -0.9693 1.00000
295 -0.9654 1.00000
296 -0.9525 1.00000
297 -0.9313 1.00000
298 -0.8082 1.00000
299 -0.8028 1.00000
300 -0.7666 1.00000
301 -0.7571 1.00000
302 -0.7470 1.00000
303 -0.7399 1.00000
304 -0.7174 1.00000
305 -0.6942 1.00000
306 -0.6845 1.00000
307 -0.6374 1.00000
308 -0.6288 1.00000
309 -0.6114 1.00000
310 -0.5742 1.00000
311 -0.5669 1.00000
312 -0.5633 1.00000
313 -0.5563 1.00000
314 -0.5135 1.00000
315 -0.5009 1.00000
316 -0.4970 1.00000
317 -0.4517 1.00000
318 -0.4479 1.00000
319 -0.4427 1.00000
320 -0.4332 1.00000
321 -0.3855 1.00000
322 -0.3807 1.00000
323 -0.3479 1.00000
324 -0.3459 1.00000
325 -0.3251 1.00000
326 -0.3218 1.00000
327 -0.3188 1.00000
328 -0.3044 1.00001
329 -0.3033 1.00002
330 -0.2693 1.00065
331 -0.2647 1.00099
332 -0.2573 1.00190
333 -0.2541 1.00246
334 -0.2507 1.00324
335 -0.2378 1.00810
336 -0.2307 1.01246
337 -0.1485 0.67335
338 -0.1289 0.34972
339 -0.1259 0.30156
340 -0.1220 0.24373
341 -0.0726 -0.03451
342 -0.0682 -0.03194
343 -0.0614 -0.02623
344 -0.0535 -0.01896
345 -0.0527 -0.01828
346 -0.0478 -0.01425
347 -0.0224 -0.00257
348 -0.0196 -0.00205
349 0.1093 -0.00000
350 0.1204 -0.00000
351 0.1400 -0.00000
352 0.1662 -0.00000
353 0.1688 -0.00000
354 0.1970 -0.00000
355 0.2014 -0.00000
356 0.2117 -0.00000
357 0.3899 -0.00000
358 0.5182 -0.00000
359 0.5404 -0.00000
360 0.5415 -0.00000
361 0.6510 -0.00000
362 0.6564 -0.00000
363 0.7211 -0.00000
364 0.7291 -0.00000
365 0.7754 -0.00000
366 1.3052 0.00000
367 1.4496 0.00000
368 1.4816 0.00000
369 1.5501 0.00000
370 1.6198 0.00000
371 1.7219 0.00000
372 1.7602 0.00000
373 1.8401 0.00000
374 1.8491 0.00000
375 1.8979 0.00000
376 1.9761 0.00000
377 2.0542 0.00000
378 2.1734 0.00000
379 2.1893 0.00000
380 2.3572 0.00000
381 2.3720 0.00000
382 2.7740 0.00000
383 2.8438 0.00000
384 2.8589 0.00000
385 2.8912 0.00000
386 3.0209 0.00000
387 3.1328 0.00000
388 3.3795 0.00000
389 3.3957 0.00000
390 3.4146 0.00000
391 3.4361 0.00000
392 3.6053 0.00000
393 3.8642 0.00000
394 3.9343 0.00000
395 4.0720 0.00000
396 4.1042 0.00000
397 4.1644 0.00000
398 4.1725 0.00000
399 4.2691 0.00000
400 4.3266 0.00000
401 4.4007 0.00000
402 4.7897 0.00000
403 5.1246 0.00000
404 5.1309 0.00000
405 5.1852 0.00000
406 5.2891 0.00000
407 5.3227 0.00000
408 5.3550 0.00000
409 5.4660 0.00000
410 5.5027 0.00000
411 5.5580 0.00000
412 5.5691 0.00000
413 5.6029 0.00000
414 5.7380 0.00000
415 5.8184 0.00000
416 5.8233 0.00000
417 5.8657 0.00000
418 5.9099 0.00000
419 5.9630 0.00000
420 6.0162 0.00000
421 6.0508 0.00000
422 6.0594 0.00000
423 6.0681 0.00000
424 6.0719 0.00000
425 6.0962 0.00000
426 6.1538 0.00000
427 6.1592 0.00000
428 6.2213 0.00000
429 6.3530 0.00000
430 6.4146 0.00000
431 6.4585 0.00000
432 6.6524 0.00000
433 6.6892 0.00000
434 6.7666 0.00000
435 6.7942 0.00000
436 6.8226 0.00000
437 6.8334 0.00000
438 6.8514 0.00000
439 6.8641 0.00000
440 6.8898 0.00000
441 6.9293 0.00000
442 6.9488 0.00000
443 7.0198 0.00000
444 7.0373 0.00000
445 7.0613 0.00000
446 7.1248 0.00000
447 7.1884 0.00000
448 7.3606 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -26.5817 1.00000
2 -23.1593 1.00000
3 -21.2878 1.00000
4 -20.1681 1.00000
5 -11.0770 1.00000
6 -10.0839 1.00000
7 -9.4993 1.00000
8 -9.4903 1.00000
9 -8.8108 1.00000
10 -8.6169 1.00000
11 -8.2050 1.00000
12 -8.2009 1.00000
13 -8.1689 1.00000
14 -8.1159 1.00000
15 -7.4961 1.00000
16 -7.3113 1.00000
17 -7.3086 1.00000
18 -7.1799 1.00000
19 -7.0209 1.00000
20 -6.9833 1.00000
21 -6.9740 1.00000
22 -6.9723 1.00000
23 -6.9658 1.00000
24 -6.7954 1.00000
25 -6.7928 1.00000
26 -6.7383 1.00000
27 -6.6374 1.00000
28 -6.6367 1.00000
29 -6.6002 1.00000
30 -6.5725 1.00000
31 -6.5694 1.00000
32 -6.5571 1.00000
33 -6.4692 1.00000
34 -6.4640 1.00000
35 -6.4353 1.00000
36 -6.3547 1.00000
37 -6.3523 1.00000
38 -6.3467 1.00000
39 -6.2484 1.00000
40 -6.2354 1.00000
41 -6.2337 1.00000
42 -6.2089 1.00000
43 -6.2057 1.00000
44 -6.1010 1.00000
45 -6.0950 1.00000
46 -6.0822 1.00000
47 -6.0447 1.00000
48 -6.0019 1.00000
49 -5.9954 1.00000
50 -5.9267 1.00000
51 -5.9239 1.00000
52 -5.9031 1.00000
53 -5.8987 1.00000
54 -5.8813 1.00000
55 -5.8735 1.00000
56 -5.8596 1.00000
57 -5.8488 1.00000
58 -5.8407 1.00000
59 -5.8354 1.00000
60 -5.8303 1.00000
61 -5.8261 1.00000
62 -5.8174 1.00000
63 -5.8125 1.00000
64 -5.7491 1.00000
65 -5.7379 1.00000
66 -5.6671 1.00000
67 -5.6639 1.00000
68 -5.6191 1.00000
69 -5.5929 1.00000
70 -5.5762 1.00000
71 -5.5353 1.00000
72 -5.4925 1.00000
73 -5.4839 1.00000
74 -5.4773 1.00000
75 -5.4749 1.00000
76 -5.4069 1.00000
77 -5.4037 1.00000
78 -5.3049 1.00000
79 -5.2866 1.00000
80 -5.2277 1.00000
81 -5.1926 1.00000
82 -5.1690 1.00000
83 -5.1281 1.00000
84 -5.1059 1.00000
85 -5.0978 1.00000
86 -5.0581 1.00000
87 -5.0477 1.00000
88 -5.0017 1.00000
89 -4.9577 1.00000
90 -4.9498 1.00000
91 -4.9313 1.00000
92 -4.9178 1.00000
93 -4.8875 1.00000
94 -4.8805 1.00000
95 -4.8617 1.00000
96 -4.8542 1.00000
97 -4.8130 1.00000
98 -4.7643 1.00000
99 -4.7587 1.00000
100 -4.7046 1.00000
101 -4.6965 1.00000
102 -4.6594 1.00000
103 -4.6566 1.00000
104 -4.6344 1.00000
105 -4.6233 1.00000
106 -4.6167 1.00000
107 -4.5855 1.00000
108 -4.5830 1.00000
109 -4.5090 1.00000
110 -4.5029 1.00000
111 -4.4704 1.00000
112 -4.4675 1.00000
113 -4.4395 1.00000
114 -4.4288 1.00000
115 -4.3882 1.00000
116 -4.3854 1.00000
117 -4.3501 1.00000
118 -4.2519 1.00000
119 -4.2478 1.00000
120 -4.2394 1.00000
121 -4.2088 1.00000
122 -4.2049 1.00000
123 -4.1445 1.00000
124 -4.1321 1.00000
125 -4.0610 1.00000
126 -4.0527 1.00000
127 -4.0471 1.00000
128 -4.0393 1.00000
129 -4.0188 1.00000
130 -4.0080 1.00000
131 -3.9596 1.00000
132 -3.9505 1.00000
133 -3.9369 1.00000
134 -3.9332 1.00000
135 -3.9248 1.00000
136 -3.8964 1.00000
137 -3.8698 1.00000
138 -3.8642 1.00000
139 -3.8424 1.00000
140 -3.8368 1.00000
141 -3.8168 1.00000
142 -3.8115 1.00000
143 -3.7785 1.00000
144 -3.7546 1.00000
145 -3.7477 1.00000
146 -3.6691 1.00000
147 -3.6562 1.00000
148 -3.6431 1.00000
149 -3.6378 1.00000
150 -3.6303 1.00000
151 -3.6196 1.00000
152 -3.6043 1.00000
153 -3.5945 1.00000
154 -3.5503 1.00000
155 -3.5438 1.00000
156 -3.5275 1.00000
157 -3.5097 1.00000
158 -3.5011 1.00000
159 -3.4818 1.00000
160 -3.4696 1.00000
161 -3.4341 1.00000
162 -3.4291 1.00000
163 -3.4251 1.00000
164 -3.4156 1.00000
165 -3.4100 1.00000
166 -3.3930 1.00000
167 -3.3789 1.00000
168 -3.3644 1.00000
169 -3.3559 1.00000
170 -3.3138 1.00000
171 -3.3073 1.00000
172 -3.2972 1.00000
173 -3.2778 1.00000
174 -3.2681 1.00000
175 -3.2618 1.00000
176 -3.2536 1.00000
177 -3.2410 1.00000
178 -3.2285 1.00000
179 -3.2206 1.00000
180 -3.2116 1.00000
181 -3.1834 1.00000
182 -3.1501 1.00000
183 -3.1426 1.00000
184 -3.1269 1.00000
185 -3.1211 1.00000
186 -3.1063 1.00000
187 -3.1011 1.00000
188 -3.0865 1.00000
189 -3.0818 1.00000
190 -3.0722 1.00000
191 -3.0652 1.00000
192 -3.0641 1.00000
193 -3.0542 1.00000
194 -3.0428 1.00000
195 -3.0297 1.00000
196 -3.0258 1.00000
197 -2.9887 1.00000
198 -2.9631 1.00000
199 -2.8925 1.00000
200 -2.8634 1.00000
201 -2.8487 1.00000
202 -2.8286 1.00000
203 -2.7772 1.00000
204 -2.7738 1.00000
205 -2.7576 1.00000
206 -2.7513 1.00000
207 -2.7270 1.00000
208 -2.6908 1.00000
209 -2.6552 1.00000
210 -2.6451 1.00000
211 -2.6377 1.00000
212 -2.6126 1.00000
213 -2.5937 1.00000
214 -2.4877 1.00000
215 -2.4804 1.00000
216 -2.4731 1.00000
217 -2.4697 1.00000
218 -2.4594 1.00000
219 -2.4271 1.00000
220 -2.3178 1.00000
221 -2.3143 1.00000
222 -2.3100 1.00000
223 -2.3061 1.00000
224 -2.3033 1.00000
225 -2.2990 1.00000
226 -2.2925 1.00000
227 -2.2907 1.00000
228 -2.2703 1.00000
229 -2.2659 1.00000
230 -2.2506 1.00000
231 -2.2312 1.00000
232 -2.2104 1.00000
233 -2.2044 1.00000
234 -2.1954 1.00000
235 -2.1864 1.00000
236 -2.1177 1.00000
237 -2.1018 1.00000
238 -2.0963 1.00000
239 -2.0913 1.00000
240 -2.0813 1.00000
241 -2.0390 1.00000
242 -2.0208 1.00000
243 -1.9970 1.00000
244 -1.9428 1.00000
245 -1.9189 1.00000
246 -1.8949 1.00000
247 -1.8841 1.00000
248 -1.8616 1.00000
249 -1.8447 1.00000
250 -1.8271 1.00000
251 -1.8187 1.00000
252 -1.7416 1.00000
253 -1.7313 1.00000
254 -1.7145 1.00000
255 -1.7063 1.00000
256 -1.6418 1.00000
257 -1.6376 1.00000
258 -1.5913 1.00000
259 -1.5398 1.00000
260 -1.5324 1.00000
261 -1.5238 1.00000
262 -1.5052 1.00000
263 -1.4973 1.00000
264 -1.4849 1.00000
265 -1.4688 1.00000
266 -1.4412 1.00000
267 -1.4236 1.00000
268 -1.3612 1.00000
269 -1.3310 1.00000
270 -1.3227 1.00000
271 -1.3189 1.00000
272 -1.3123 1.00000
273 -1.3014 1.00000
274 -1.2727 1.00000
275 -1.2572 1.00000
276 -1.2430 1.00000
277 -1.2389 1.00000
278 -1.2357 1.00000
279 -1.2317 1.00000
280 -1.2182 1.00000
281 -1.2024 1.00000
282 -1.1920 1.00000
283 -1.1662 1.00000
284 -1.1635 1.00000
285 -1.1381 1.00000
286 -1.1155 1.00000
287 -1.1066 1.00000
288 -1.0848 1.00000
289 -1.0711 1.00000
290 -1.0359 1.00000
291 -1.0301 1.00000
292 -0.9885 1.00000
293 -0.9705 1.00000
294 -0.9662 1.00000
295 -0.9591 1.00000
296 -0.9554 1.00000
297 -0.9309 1.00000
298 -0.8097 1.00000
299 -0.8045 1.00000
300 -0.7706 1.00000
301 -0.7550 1.00000
302 -0.7459 1.00000
303 -0.7408 1.00000
304 -0.6983 1.00000
305 -0.6923 1.00000
306 -0.6875 1.00000
307 -0.6381 1.00000
308 -0.6287 1.00000
309 -0.6127 1.00000
310 -0.5802 1.00000
311 -0.5671 1.00000
312 -0.5629 1.00000
313 -0.5470 1.00000
314 -0.5138 1.00000
315 -0.5008 1.00000
316 -0.4972 1.00000
317 -0.4521 1.00000
318 -0.4477 1.00000
319 -0.4422 1.00000
320 -0.4325 1.00000
321 -0.3897 1.00000
322 -0.3827 1.00000
323 -0.3498 1.00000
324 -0.3444 1.00000
325 -0.3250 1.00000
326 -0.3205 1.00000
327 -0.3175 1.00000
328 -0.3045 1.00001
329 -0.3013 1.00002
330 -0.2701 1.00060
331 -0.2641 1.00105
332 -0.2588 1.00167
333 -0.2544 1.00242
334 -0.2517 1.00300
335 -0.2417 1.00625
336 -0.2272 1.01503
337 -0.1515 0.71956
338 -0.1308 0.37909
339 -0.1269 0.31755
340 -0.1217 0.23991
341 -0.0746 -0.03520
342 -0.0682 -0.03192
343 -0.0620 -0.02676
344 -0.0559 -0.02115
345 -0.0543 -0.01966
346 -0.0477 -0.01421
347 -0.0220 -0.00248
348 -0.0198 -0.00208
349 0.0929 -0.00000
350 0.1343 -0.00000
351 0.1411 -0.00000
352 0.1696 -0.00000
353 0.1723 -0.00000
354 0.1983 -0.00000
355 0.2028 -0.00000
356 0.2123 -0.00000
357 0.3956 -0.00000
358 0.5186 -0.00000
359 0.5395 -0.00000
360 0.5424 -0.00000
361 0.6310 -0.00000
362 0.6730 -0.00000
363 0.7211 -0.00000
364 0.7322 -0.00000
365 0.7850 -0.00000
366 1.3084 0.00000
367 1.4503 0.00000
368 1.4824 0.00000
369 1.5313 0.00000
370 1.6365 0.00000
371 1.7149 0.00000
372 1.7750 0.00000
373 1.8374 0.00000
374 1.8487 0.00000
375 1.8668 0.00000
376 1.9903 0.00000
377 2.0492 0.00000
378 2.1742 0.00000
379 2.1878 0.00000
380 2.3603 0.00000
381 2.3690 0.00000
382 2.7700 0.00000
383 2.8525 0.00000
384 2.8618 0.00000
385 2.8909 0.00000
386 3.0281 0.00000
387 3.1250 0.00000
388 3.3742 0.00000
389 3.3966 0.00000
390 3.4056 0.00000
391 3.4520 0.00000
392 3.5935 0.00000
393 3.8889 0.00000
394 3.9035 0.00000
395 4.0612 0.00000
396 4.1179 0.00000
397 4.1642 0.00000
398 4.1833 0.00000
399 4.2765 0.00000
400 4.3410 0.00000
401 4.3833 0.00000
402 4.7594 0.00000
403 5.1239 0.00000
404 5.1317 0.00000
405 5.2275 0.00000
406 5.3068 0.00000
407 5.3389 0.00000
408 5.3887 0.00000
409 5.4680 0.00000
410 5.5294 0.00000
411 5.5431 0.00000
412 5.5643 0.00000
413 5.6124 0.00000
414 5.6703 0.00000
415 5.8068 0.00000
416 5.8191 0.00000
417 5.8658 0.00000
418 5.9042 0.00000
419 5.9380 0.00000
420 6.0087 0.00000
421 6.0498 0.00000
422 6.0581 0.00000
423 6.0653 0.00000
424 6.0677 0.00000
425 6.0784 0.00000
426 6.1532 0.00000
427 6.1699 0.00000
428 6.2638 0.00000
429 6.3448 0.00000
430 6.4111 0.00000
431 6.4629 0.00000
432 6.6212 0.00000
433 6.6860 0.00000
434 6.7696 0.00000
435 6.7940 0.00000
436 6.8159 0.00000
437 6.8387 0.00000
438 6.8629 0.00000
439 6.8707 0.00000
440 6.8875 0.00000
441 6.9365 0.00000
442 6.9458 0.00000
443 7.0097 0.00000
444 7.0317 0.00000
445 7.1020 0.00000
446 7.1845 0.00000
447 7.2078 0.00000
448 7.2900 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -26.5818 1.00000
2 -23.1593 1.00000
3 -21.2877 1.00000
4 -20.1681 1.00000
5 -11.0770 1.00000
6 -10.0840 1.00000
7 -9.5015 1.00000
8 -9.4883 1.00000
9 -8.8113 1.00000
10 -8.6169 1.00000
11 -8.2027 1.00000
12 -8.1981 1.00000
13 -8.1739 1.00000
14 -8.1147 1.00000
15 -7.4957 1.00000
16 -7.3097 1.00000
17 -7.3071 1.00000
18 -7.1847 1.00000
19 -7.0207 1.00000
20 -6.9839 1.00000
21 -6.9774 1.00000
22 -6.9727 1.00000
23 -6.9668 1.00000
24 -6.7939 1.00000
25 -6.7913 1.00000
26 -6.7386 1.00000
27 -6.6375 1.00000
28 -6.6364 1.00000
29 -6.6007 1.00000
30 -6.5716 1.00000
31 -6.5669 1.00000
32 -6.5550 1.00000
33 -6.4693 1.00000
34 -6.4672 1.00000
35 -6.4365 1.00000
36 -6.3550 1.00000
37 -6.3533 1.00000
38 -6.3489 1.00000
39 -6.2456 1.00000
40 -6.2378 1.00000
41 -6.2346 1.00000
42 -6.2092 1.00000
43 -6.2067 1.00000
44 -6.1008 1.00000
45 -6.0983 1.00000
46 -6.0827 1.00000
47 -6.0442 1.00000
48 -6.0048 1.00000
49 -5.9901 1.00000
50 -5.9208 1.00000
51 -5.9194 1.00000
52 -5.9033 1.00000
53 -5.8942 1.00000
54 -5.8800 1.00000
55 -5.8751 1.00000
56 -5.8575 1.00000
57 -5.8500 1.00000
58 -5.8388 1.00000
59 -5.8317 1.00000
60 -5.8303 1.00000
61 -5.8237 1.00000
62 -5.8180 1.00000
63 -5.8139 1.00000
64 -5.7473 1.00000
65 -5.7396 1.00000
66 -5.6671 1.00000
67 -5.6635 1.00000
68 -5.6174 1.00000
69 -5.5966 1.00000
70 -5.5728 1.00000
71 -5.5372 1.00000
72 -5.4893 1.00000
73 -5.4856 1.00000
74 -5.4776 1.00000
75 -5.4727 1.00000
76 -5.4097 1.00000
77 -5.4060 1.00000
78 -5.3026 1.00000
79 -5.2838 1.00000
80 -5.2353 1.00000
81 -5.1933 1.00000
82 -5.1655 1.00000
83 -5.1282 1.00000
84 -5.1087 1.00000
85 -5.0939 1.00000
86 -5.0567 1.00000
87 -5.0459 1.00000
88 -5.0063 1.00000
89 -4.9568 1.00000
90 -4.9450 1.00000
91 -4.9355 1.00000
92 -4.9176 1.00000
93 -4.8908 1.00000
94 -4.8834 1.00000
95 -4.8609 1.00000
96 -4.8505 1.00000
97 -4.8199 1.00000
98 -4.7657 1.00000
99 -4.7586 1.00000
100 -4.7052 1.00000
101 -4.6945 1.00000
102 -4.6597 1.00000
103 -4.6528 1.00000
104 -4.6302 1.00000
105 -4.6238 1.00000
106 -4.6181 1.00000
107 -4.5892 1.00000
108 -4.5873 1.00000
109 -4.5094 1.00000
110 -4.5007 1.00000
111 -4.4776 1.00000
112 -4.4691 1.00000
113 -4.4387 1.00000
114 -4.4260 1.00000
115 -4.3886 1.00000
116 -4.3862 1.00000
117 -4.3487 1.00000
118 -4.2571 1.00000
119 -4.2517 1.00000
120 -4.2463 1.00000
121 -4.2064 1.00000
122 -4.2012 1.00000
123 -4.1352 1.00000
124 -4.1224 1.00000
125 -4.0645 1.00000
126 -4.0475 1.00000
127 -4.0441 1.00000
128 -4.0339 1.00000
129 -4.0114 1.00000
130 -4.0073 1.00000
131 -3.9630 1.00000
132 -3.9427 1.00000
133 -3.9366 1.00000
134 -3.9251 1.00000
135 -3.9189 1.00000
136 -3.8827 1.00000
137 -3.8729 1.00000
138 -3.8669 1.00000
139 -3.8532 1.00000
140 -3.8452 1.00000
141 -3.8250 1.00000
142 -3.8187 1.00000
143 -3.7831 1.00000
144 -3.7643 1.00000
145 -3.7461 1.00000
146 -3.6632 1.00000
147 -3.6439 1.00000
148 -3.6400 1.00000
149 -3.6320 1.00000
150 -3.6283 1.00000
151 -3.6184 1.00000
152 -3.5985 1.00000
153 -3.5748 1.00000
154 -3.5483 1.00000
155 -3.5473 1.00000
156 -3.5279 1.00000
157 -3.5175 1.00000
158 -3.5112 1.00000
159 -3.4822 1.00000
160 -3.4711 1.00000
161 -3.4432 1.00000
162 -3.4408 1.00000
163 -3.4297 1.00000
164 -3.4259 1.00000
165 -3.4184 1.00000
166 -3.3971 1.00000
167 -3.3889 1.00000
168 -3.3816 1.00000
169 -3.3650 1.00000
170 -3.3206 1.00000
171 -3.3096 1.00000
172 -3.2951 1.00000
173 -3.2879 1.00000
174 -3.2821 1.00000
175 -3.2749 1.00000
176 -3.2584 1.00000
177 -3.2540 1.00000
178 -3.2325 1.00000
179 -3.2248 1.00000
180 -3.2196 1.00000
181 -3.1758 1.00000
182 -3.1580 1.00000
183 -3.1455 1.00000
184 -3.1240 1.00000
185 -3.1188 1.00000
186 -3.1051 1.00000
187 -3.0988 1.00000
188 -3.0720 1.00000
189 -3.0703 1.00000
190 -3.0666 1.00000
191 -3.0579 1.00000
192 -3.0430 1.00000
193 -3.0392 1.00000
194 -3.0379 1.00000
195 -3.0321 1.00000
196 -3.0217 1.00000
197 -2.9702 1.00000
198 -2.9598 1.00000
199 -2.8931 1.00000
200 -2.8675 1.00000
201 -2.8646 1.00000
202 -2.7965 1.00000
203 -2.7765 1.00000
204 -2.7731 1.00000
205 -2.7576 1.00000
206 -2.7511 1.00000
207 -2.7169 1.00000
208 -2.6784 1.00000
209 -2.6552 1.00000
210 -2.6516 1.00000
211 -2.6417 1.00000
212 -2.6217 1.00000
213 -2.6050 1.00000
214 -2.4886 1.00000
215 -2.4842 1.00000
216 -2.4731 1.00000
217 -2.4698 1.00000
218 -2.4521 1.00000
219 -2.4270 1.00000
220 -2.3257 1.00000
221 -2.3140 1.00000
222 -2.3127 1.00000
223 -2.3101 1.00000
224 -2.3016 1.00000
225 -2.2992 1.00000
226 -2.2905 1.00000
227 -2.2845 1.00000
228 -2.2783 1.00000
229 -2.2718 1.00000
230 -2.2511 1.00000
231 -2.2327 1.00000
232 -2.2075 1.00000
233 -2.1991 1.00000
234 -2.1902 1.00000
235 -2.1801 1.00000
236 -2.1195 1.00000
237 -2.1066 1.00000
238 -2.0907 1.00000
239 -2.0836 1.00000
240 -2.0695 1.00000
241 -2.0399 1.00000
242 -2.0207 1.00000
243 -1.9984 1.00000
244 -1.9461 1.00000
245 -1.9240 1.00000
246 -1.8942 1.00000
247 -1.8905 1.00000
248 -1.8472 1.00000
249 -1.8420 1.00000
250 -1.8355 1.00000
251 -1.8194 1.00000
252 -1.7414 1.00000
253 -1.7328 1.00000
254 -1.7158 1.00000
255 -1.7041 1.00000
256 -1.6379 1.00000
257 -1.6346 1.00000
258 -1.5876 1.00000
259 -1.5422 1.00000
260 -1.5373 1.00000
261 -1.5209 1.00000
262 -1.5060 1.00000
263 -1.5037 1.00000
264 -1.4866 1.00000
265 -1.4638 1.00000
266 -1.4428 1.00000
267 -1.4240 1.00000
268 -1.3554 1.00000
269 -1.3370 1.00000
270 -1.3274 1.00000
271 -1.3218 1.00000
272 -1.3178 1.00000
273 -1.3096 1.00000
274 -1.2665 1.00000
275 -1.2633 1.00000
276 -1.2476 1.00000
277 -1.2385 1.00000
278 -1.2332 1.00000
279 -1.2231 1.00000
280 -1.2184 1.00000
281 -1.2005 1.00000
282 -1.1853 1.00000
283 -1.1714 1.00000
284 -1.1582 1.00000
285 -1.1383 1.00000
286 -1.1196 1.00000
287 -1.1034 1.00000
288 -1.0852 1.00000
289 -1.0641 1.00000
290 -1.0325 1.00000
291 -1.0304 1.00000
292 -0.9805 1.00000
293 -0.9743 1.00000
294 -0.9683 1.00000
295 -0.9557 1.00000
296 -0.9476 1.00000
297 -0.9399 1.00000
298 -0.8075 1.00000
299 -0.8034 1.00000
300 -0.7809 1.00000
301 -0.7568 1.00000
302 -0.7482 1.00000
303 -0.7416 1.00000
304 -0.7061 1.00000
305 -0.6961 1.00000
306 -0.6842 1.00000
307 -0.6407 1.00000
308 -0.6302 1.00000
309 -0.6088 1.00000
310 -0.5761 1.00000
311 -0.5664 1.00000
312 -0.5641 1.00000
313 -0.5473 1.00000
314 -0.5146 1.00000
315 -0.5011 1.00000
316 -0.4969 1.00000
317 -0.4516 1.00000
318 -0.4466 1.00000
319 -0.4431 1.00000
320 -0.4340 1.00000
321 -0.3919 1.00000
322 -0.3828 1.00000
323 -0.3487 1.00000
324 -0.3459 1.00000
325 -0.3254 1.00000
326 -0.3243 1.00000
327 -0.3177 1.00000
328 -0.3113 1.00001
329 -0.3006 1.00002
330 -0.2678 1.00074
331 -0.2648 1.00098
332 -0.2571 1.00193
333 -0.2539 1.00250
334 -0.2424 1.00595
335 -0.2349 1.00974
336 -0.2264 1.01568
337 -0.1414 0.55830
338 -0.1255 0.29606
339 -0.1228 0.25499
340 -0.1157 0.16157
341 -0.0691 -0.03257
342 -0.0633 -0.02795
343 -0.0561 -0.02130
344 -0.0535 -0.01904
345 -0.0507 -0.01663
346 -0.0482 -0.01456
347 -0.0219 -0.00248
348 -0.0195 -0.00203
349 0.1069 -0.00000
350 0.1275 -0.00000
351 0.1405 -0.00000
352 0.1596 -0.00000
353 0.1609 -0.00000
354 0.1940 -0.00000
355 0.1990 -0.00000
356 0.2118 -0.00000
357 0.3890 -0.00000
358 0.5239 -0.00000
359 0.5403 -0.00000
360 0.5408 -0.00000
361 0.6367 -0.00000
362 0.6623 -0.00000
363 0.7237 -0.00000
364 0.7292 -0.00000
365 0.7785 -0.00000
366 1.3045 0.00000
367 1.4621 0.00000
368 1.4864 0.00000
369 1.5063 0.00000
370 1.6419 0.00000
371 1.7234 0.00000
372 1.7762 0.00000
373 1.8449 0.00000
374 1.8491 0.00000
375 1.8983 0.00000
376 1.9885 0.00000
377 2.0382 0.00000
378 2.1709 0.00000
379 2.1746 0.00000
380 2.3517 0.00000
381 2.3611 0.00000
382 2.7783 0.00000
383 2.8476 0.00000
384 2.8610 0.00000
385 2.8782 0.00000
386 3.0206 0.00000
387 3.1322 0.00000
388 3.3641 0.00000
389 3.3989 0.00000
390 3.4026 0.00000
391 3.4455 0.00000
392 3.6054 0.00000
393 3.8696 0.00000
394 3.9052 0.00000
395 4.0480 0.00000
396 4.1072 0.00000
397 4.1652 0.00000
398 4.1749 0.00000
399 4.2884 0.00000
400 4.3450 0.00000
401 4.3996 0.00000
402 4.7862 0.00000
403 5.1217 0.00000
404 5.1312 0.00000
405 5.1517 0.00000
406 5.2999 0.00000
407 5.3364 0.00000
408 5.3598 0.00000
409 5.4838 0.00000
410 5.5136 0.00000
411 5.5552 0.00000
412 5.5790 0.00000
413 5.6277 0.00000
414 5.7892 0.00000
415 5.8201 0.00000
416 5.8380 0.00000
417 5.8753 0.00000
418 5.9158 0.00000
419 5.9408 0.00000
420 6.0081 0.00000
421 6.0343 0.00000
422 6.0554 0.00000
423 6.0618 0.00000
424 6.0746 0.00000
425 6.0772 0.00000
426 6.1362 0.00000
427 6.1724 0.00000
428 6.2509 0.00000
429 6.3229 0.00000
430 6.4072 0.00000
431 6.5027 0.00000
432 6.6045 0.00000
433 6.6929 0.00000
434 6.7525 0.00000
435 6.7948 0.00000
436 6.8176 0.00000
437 6.8256 0.00000
438 6.8431 0.00000
439 6.8660 0.00000
440 6.8793 0.00000
441 6.9369 0.00000
442 6.9569 0.00000
443 6.9886 0.00000
444 7.0340 0.00000
445 7.0744 0.00000
446 7.1816 0.00000
447 7.2467 0.00000
448 7.3814 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -26.5818 1.00000
2 -23.1593 1.00000
3 -21.2879 1.00000
4 -20.1682 1.00000
5 -11.0771 1.00000
6 -10.0838 1.00000
7 -9.4996 1.00000
8 -9.0314 1.00000
9 -9.0255 1.00000
10 -9.0202 1.00000
11 -8.6170 1.00000
12 -8.1586 1.00000
13 -7.6922 1.00000
14 -7.6859 1.00000
15 -7.6845 1.00000
16 -7.3285 1.00000
17 -7.3266 1.00000
18 -7.3238 1.00000
19 -6.8657 1.00000
20 -6.8574 1.00000
21 -6.8536 1.00000
22 -6.8482 1.00000
23 -6.8462 1.00000
24 -6.8449 1.00000
25 -6.5931 1.00000
26 -6.5820 1.00000
27 -6.5779 1.00000
28 -6.5617 1.00000
29 -6.5550 1.00000
30 -6.5521 1.00000
31 -6.5447 1.00000
32 -6.4967 1.00000
33 -6.4933 1.00000
34 -6.4892 1.00000
35 -6.4870 1.00000
36 -6.4842 1.00000
37 -6.4816 1.00000
38 -6.3563 1.00000
39 -6.3500 1.00000
40 -6.3457 1.00000
41 -6.3405 1.00000
42 -6.3382 1.00000
43 -6.3334 1.00000
44 -6.2923 1.00000
45 -6.2890 1.00000
46 -6.2834 1.00000
47 -6.0480 1.00000
48 -6.0467 1.00000
49 -6.0436 1.00000
50 -6.0425 1.00000
51 -6.0403 1.00000
52 -6.0382 1.00000
53 -5.9253 1.00000
54 -5.9177 1.00000
55 -5.9142 1.00000
56 -5.8714 1.00000
57 -5.8528 1.00000
58 -5.8515 1.00000
59 -5.8492 1.00000
60 -5.8460 1.00000
61 -5.8437 1.00000
62 -5.6345 1.00000
63 -5.5675 1.00000
64 -5.5622 1.00000
65 -5.5586 1.00000
66 -5.5492 1.00000
67 -5.5471 1.00000
68 -5.5441 1.00000
69 -5.5404 1.00000
70 -5.5346 1.00000
71 -5.5282 1.00000
72 -5.5087 1.00000
73 -5.5032 1.00000
74 -5.4833 1.00000
75 -5.4233 1.00000
76 -5.4124 1.00000
77 -5.4063 1.00000
78 -5.3980 1.00000
79 -5.3967 1.00000
80 -5.3925 1.00000
81 -5.2935 1.00000
82 -5.2828 1.00000
83 -5.2763 1.00000
84 -5.2102 1.00000
85 -5.1288 1.00000
86 -5.0600 1.00000
87 -5.0583 1.00000
88 -5.0358 1.00000
89 -4.9335 1.00000
90 -4.9325 1.00000
91 -4.9283 1.00000
92 -4.9247 1.00000
93 -4.9228 1.00000
94 -4.9095 1.00000
95 -4.9028 1.00000
96 -4.9011 1.00000
97 -4.8932 1.00000
98 -4.8895 1.00000
99 -4.8427 1.00000
100 -4.7823 1.00000
101 -4.7803 1.00000
102 -4.7774 1.00000
103 -4.6719 1.00000
104 -4.5950 1.00000
105 -4.5915 1.00000
106 -4.5788 1.00000
107 -4.5744 1.00000
108 -4.5705 1.00000
109 -4.5665 1.00000
110 -4.5497 1.00000
111 -4.4350 1.00000
112 -4.4323 1.00000
113 -4.4280 1.00000
114 -4.3204 1.00000
115 -4.3146 1.00000
116 -4.2968 1.00000
117 -4.2175 1.00000
118 -4.2132 1.00000
119 -4.2080 1.00000
120 -4.2032 1.00000
121 -4.1989 1.00000
122 -4.1960 1.00000
123 -4.1900 1.00000
124 -4.1881 1.00000
125 -4.1845 1.00000
126 -4.1807 1.00000
127 -4.1768 1.00000
128 -4.1605 1.00000
129 -3.9261 1.00000
130 -3.9133 1.00000
131 -3.9061 1.00000
132 -3.8994 1.00000
133 -3.8834 1.00000
134 -3.8742 1.00000
135 -3.8708 1.00000
136 -3.8695 1.00000
137 -3.8497 1.00000
138 -3.8195 1.00000
139 -3.8125 1.00000
140 -3.7557 1.00000
141 -3.7436 1.00000
142 -3.7397 1.00000
143 -3.7291 1.00000
144 -3.7229 1.00000
145 -3.7110 1.00000
146 -3.6851 1.00000
147 -3.6471 1.00000
148 -3.6338 1.00000
149 -3.6285 1.00000
150 -3.6238 1.00000
151 -3.6202 1.00000
152 -3.6145 1.00000
153 -3.6097 1.00000
154 -3.5919 1.00000
155 -3.5751 1.00000
156 -3.5627 1.00000
157 -3.5593 1.00000
158 -3.5505 1.00000
159 -3.5394 1.00000
160 -3.5234 1.00000
161 -3.5096 1.00000
162 -3.4826 1.00000
163 -3.4764 1.00000
164 -3.4490 1.00000
165 -3.4239 1.00000
166 -3.4202 1.00000
167 -3.3801 1.00000
168 -3.3446 1.00000
169 -3.3439 1.00000
170 -3.3410 1.00000
171 -3.3351 1.00000
172 -3.3285 1.00000
173 -3.3230 1.00000
174 -3.3203 1.00000
175 -3.3189 1.00000
176 -3.2976 1.00000
177 -3.2872 1.00000
178 -3.2810 1.00000
179 -3.2675 1.00000
180 -3.2519 1.00000
181 -3.2455 1.00000
182 -3.2346 1.00000
183 -3.1997 1.00000
184 -3.1912 1.00000
185 -3.1824 1.00000
186 -3.1667 1.00000
187 -3.1609 1.00000
188 -3.1456 1.00000
189 -3.1033 1.00000
190 -3.0890 1.00000
191 -3.0467 1.00000
192 -3.0189 1.00000
193 -3.0145 1.00000
194 -3.0110 1.00000
195 -2.9961 1.00000
196 -2.9344 1.00000
197 -2.9049 1.00000
198 -2.9020 1.00000
199 -2.8870 1.00000
200 -2.8826 1.00000
201 -2.8617 1.00000
202 -2.8383 1.00000
203 -2.8294 1.00000
204 -2.7804 1.00000
205 -2.7444 1.00000
206 -2.7165 1.00000
207 -2.7114 1.00000
208 -2.6979 1.00000
209 -2.6217 1.00000
210 -2.6036 1.00000
211 -2.5913 1.00000
212 -2.3557 1.00000
213 -2.3465 1.00000
214 -2.3313 1.00000
215 -2.2774 1.00000
216 -2.2615 1.00000
217 -2.2598 1.00000
218 -2.2540 1.00000
219 -2.2510 1.00000
220 -2.2497 1.00000
221 -2.2369 1.00000
222 -2.2185 1.00000
223 -2.2105 1.00000
224 -2.1901 1.00000
225 -2.1698 1.00000
226 -2.1598 1.00000
227 -2.1508 1.00000
228 -2.1324 1.00000
229 -2.1176 1.00000
230 -2.1045 1.00000
231 -2.1005 1.00000
232 -2.0959 1.00000
233 -2.0933 1.00000
234 -2.0791 1.00000
235 -2.0734 1.00000
236 -2.0554 1.00000
237 -2.0371 1.00000
238 -1.9910 1.00000
239 -1.9833 1.00000
240 -1.9772 1.00000
241 -1.9716 1.00000
242 -1.9641 1.00000
243 -1.9602 1.00000
244 -1.9408 1.00000
245 -1.9224 1.00000
246 -1.8831 1.00000
247 -1.8459 1.00000
248 -1.8383 1.00000
249 -1.8336 1.00000
250 -1.8270 1.00000
251 -1.8178 1.00000
252 -1.8085 1.00000
253 -1.8029 1.00000
254 -1.7966 1.00000
255 -1.7809 1.00000
256 -1.7764 1.00000
257 -1.7406 1.00000
258 -1.7362 1.00000
259 -1.7321 1.00000
260 -1.7079 1.00000
261 -1.5426 1.00000
262 -1.5075 1.00000
263 -1.4912 1.00000
264 -1.4125 1.00000
265 -1.3938 1.00000
266 -1.3824 1.00000
267 -1.3664 1.00000
268 -1.3319 1.00000
269 -1.3280 1.00000
270 -1.3262 1.00000
271 -1.3208 1.00000
272 -1.3076 1.00000
273 -1.3018 1.00000
274 -1.2251 1.00000
275 -1.2187 1.00000
276 -1.2082 1.00000
277 -1.1202 1.00000
278 -1.1188 1.00000
279 -1.1161 1.00000
280 -1.1126 1.00000
281 -1.1105 1.00000
282 -1.1091 1.00000
283 -1.0973 1.00000
284 -1.0840 1.00000
285 -1.0560 1.00000
286 -0.9903 1.00000
287 -0.9812 1.00000
288 -0.9640 1.00000
289 -0.9589 1.00000
290 -0.9562 1.00000
291 -0.9527 1.00000
292 -0.9471 1.00000
293 -0.9445 1.00000
294 -0.9374 1.00000
295 -0.9341 1.00000
296 -0.9294 1.00000
297 -0.9195 1.00000
298 -0.9147 1.00000
299 -0.9093 1.00000
300 -0.9024 1.00000
301 -0.8485 1.00000
302 -0.8362 1.00000
303 -0.7968 1.00000
304 -0.7497 1.00000
305 -0.6649 1.00000
306 -0.6586 1.00000
307 -0.6546 1.00000
308 -0.6458 1.00000
309 -0.6423 1.00000
310 -0.6314 1.00000
311 -0.5478 1.00000
312 -0.5432 1.00000
313 -0.5400 1.00000
314 -0.4707 1.00000
315 -0.4692 1.00000
316 -0.4668 1.00000
317 -0.4653 1.00000
318 -0.4565 1.00000
319 -0.4494 1.00000
320 -0.4357 1.00000
321 -0.4281 1.00000
322 -0.4215 1.00000
323 -0.3742 1.00000
324 -0.3675 1.00000
325 -0.3652 1.00000
326 -0.3617 1.00000
327 -0.3604 1.00000
328 -0.3586 1.00000
329 -0.3222 1.00000
330 -0.3179 1.00000
331 -0.3153 1.00000
332 -0.3081 1.00001
333 -0.3060 1.00001
334 -0.3050 1.00001
335 -0.3024 1.00002
336 -0.2980 1.00003
337 -0.2922 1.00006
338 -0.2886 1.00009
339 -0.2821 1.00018
340 -0.2709 1.00055
341 -0.2651 1.00095
342 -0.2453 1.00483
343 -0.2087 1.03127
344 -0.0291 -0.00431
345 -0.0229 -0.00268
346 -0.0184 -0.00185
347 -0.0155 -0.00145
348 -0.0096 -0.00085
349 -0.0051 -0.00056
350 0.0285 -0.00001
351 0.0318 -0.00001
352 0.0342 -0.00001
353 0.3150 -0.00000
354 0.3166 -0.00000
355 0.3250 -0.00000
356 0.3274 -0.00000
357 0.3309 -0.00000
358 0.3335 -0.00000
359 0.5427 -0.00000
360 0.5483 -0.00000
361 0.5534 -0.00000
362 0.5573 -0.00000
363 0.5595 -0.00000
364 0.5629 -0.00000
365 0.6537 -0.00000
366 0.6816 -0.00000
367 0.7051 -0.00000
368 1.0354 -0.00000
369 1.1079 -0.00000
370 1.1711 -0.00000
371 1.5098 0.00000
372 1.5919 0.00000
373 1.5976 0.00000
374 1.6025 0.00000
375 1.6201 0.00000
376 1.6760 0.00000
377 1.8985 0.00000
378 2.5568 0.00000
379 2.6590 0.00000
380 2.6883 0.00000
381 2.7631 0.00000
382 2.7840 0.00000
383 2.8483 0.00000
384 3.1606 0.00000
385 3.1690 0.00000
386 3.1756 0.00000
387 3.5193 0.00000
388 3.6440 0.00000
389 3.6523 0.00000
390 3.6792 0.00000
391 3.8577 0.00000
392 3.8792 0.00000
393 3.8866 0.00000
394 3.9003 0.00000
395 3.9395 0.00000
396 4.0506 0.00000
397 4.1155 0.00000
398 4.1388 0.00000
399 4.2080 0.00000
400 4.5145 0.00000
401 4.5287 0.00000
402 4.5461 0.00000
403 4.7717 0.00000
404 4.8166 0.00000
405 4.8237 0.00000
406 4.9277 0.00000
407 5.0537 0.00000
408 5.3033 0.00000
409 5.3907 0.00000
410 5.4388 0.00000
411 5.4668 0.00000
412 5.5617 0.00000
413 5.5863 0.00000
414 5.7438 0.00000
415 5.7711 0.00000
416 5.8811 0.00000
417 5.9196 0.00000
418 5.9495 0.00000
419 5.9622 0.00000
420 6.0230 0.00000
421 6.0829 0.00000
422 6.1091 0.00000
423 6.1218 0.00000
424 6.1369 0.00000
425 6.2337 0.00000
426 6.3947 0.00000
427 6.4348 0.00000
428 6.5010 0.00000
429 6.5278 0.00000
430 6.5335 0.00000
431 6.5515 0.00000
432 6.5771 0.00000
433 6.5960 0.00000
434 6.6451 0.00000
435 6.6746 0.00000
436 6.7192 0.00000
437 6.7368 0.00000
438 6.7590 0.00000
439 6.9971 0.00000
440 7.0583 0.00000
441 7.0788 0.00000
442 7.1157 0.00000
443 7.1750 0.00000
444 7.1914 0.00000
445 7.3070 0.00000
446 7.4069 0.00000
447 7.4426 0.00000
448 7.5800 0.00000
Fermi energy: -0.1379887451
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5819 1.00000
2 -23.1594 1.00000
3 -21.2878 1.00000
4 -20.1682 1.00000
5 -11.0771 1.00000
6 -10.0843 1.00000
7 -9.7337 1.00000
8 -9.4993 1.00000
9 -8.6171 1.00000
10 -8.3785 1.00000
11 -8.1536 1.00000
12 -7.8977 1.00000
13 -7.8972 1.00000
14 -7.8945 1.00000
15 -7.8929 1.00000
16 -7.8921 1.00000
17 -7.8865 1.00000
18 -7.2644 1.00000
19 -7.2127 1.00000
20 -6.9671 1.00000
21 -6.9645 1.00000
22 -6.9617 1.00000
23 -6.8267 1.00000
24 -6.8230 1.00000
25 -6.8226 1.00000
26 -6.8154 1.00000
27 -6.8117 1.00000
28 -6.8075 1.00000
29 -6.8044 1.00000
30 -6.8034 1.00000
31 -6.8010 1.00000
32 -6.5547 1.00000
33 -6.3615 1.00000
34 -6.3596 1.00000
35 -6.3585 1.00000
36 -6.0805 1.00000
37 -6.0649 1.00000
38 -6.0607 1.00000
39 -6.0591 1.00000
40 -6.0570 1.00000
41 -6.0567 1.00000
42 -6.0530 1.00000
43 -6.0514 1.00000
44 -6.0497 1.00000
45 -6.0475 1.00000
46 -6.0473 1.00000
47 -6.0438 1.00000
48 -6.0423 1.00000
49 -6.0373 1.00000
50 -6.0358 1.00000
51 -5.9628 1.00000
52 -5.9557 1.00000
53 -5.9537 1.00000
54 -5.8968 1.00000
55 -5.8933 1.00000
56 -5.8913 1.00000
57 -5.8883 1.00000
58 -5.8863 1.00000
59 -5.8820 1.00000
60 -5.7404 1.00000
61 -5.7292 1.00000
62 -5.7000 1.00000
63 -5.6978 1.00000
64 -5.6968 1.00000
65 -5.6872 1.00000
66 -5.5767 1.00000
67 -5.5755 1.00000
68 -5.5687 1.00000
69 -5.5678 1.00000
70 -5.5643 1.00000
71 -5.5628 1.00000
72 -5.5416 1.00000
73 -5.2779 1.00000
74 -5.2302 1.00000
75 -5.2258 1.00000
76 -5.2222 1.00000
77 -5.2199 1.00000
78 -5.2179 1.00000
79 -5.1968 1.00000
80 -5.1631 1.00000
81 -5.1293 1.00000
82 -5.1161 1.00000
83 -5.0762 1.00000
84 -5.0699 1.00000
85 -5.0658 1.00000
86 -5.0606 1.00000
87 -5.0572 1.00000
88 -5.0541 1.00000
89 -5.0323 1.00000
90 -5.0217 1.00000
91 -5.0185 1.00000
92 -5.0159 1.00000
93 -5.0152 1.00000
94 -5.0143 1.00000
95 -4.9569 1.00000
96 -4.6272 1.00000
97 -4.6211 1.00000
98 -4.6112 1.00000
99 -4.6055 1.00000
100 -4.6022 1.00000
101 -4.5991 1.00000
102 -4.5597 1.00000
103 -4.5572 1.00000
104 -4.5539 1.00000
105 -4.5503 1.00000
106 -4.5491 1.00000
107 -4.5467 1.00000
108 -4.5450 1.00000
109 -4.5433 1.00000
110 -4.5419 1.00000
111 -4.5401 1.00000
112 -4.5340 1.00000
113 -4.5094 1.00000
114 -4.4224 1.00000
115 -4.4177 1.00000
116 -4.4158 1.00000
117 -4.4138 1.00000
118 -4.4107 1.00000
119 -4.4089 1.00000
120 -4.1546 1.00000
121 -4.1330 1.00000
122 -4.1313 1.00000
123 -4.1260 1.00000
124 -4.1229 1.00000
125 -4.1173 1.00000
126 -4.1091 1.00000
127 -4.1082 1.00000
128 -4.1028 1.00000
129 -4.0437 1.00000
130 -4.0409 1.00000
131 -4.0306 1.00000
132 -3.9983 1.00000
133 -3.9816 1.00000
134 -3.9775 1.00000
135 -3.9649 1.00000
136 -3.9629 1.00000
137 -3.9575 1.00000
138 -3.9567 1.00000
139 -3.8366 1.00000
140 -3.8258 1.00000
141 -3.8240 1.00000
142 -3.8222 1.00000
143 -3.8164 1.00000
144 -3.8075 1.00000
145 -3.8033 1.00000
146 -3.8008 1.00000
147 -3.8003 1.00000
148 -3.6897 1.00000
149 -3.6874 1.00000
150 -3.6293 1.00000
151 -3.5959 1.00000
152 -3.5910 1.00000
153 -3.5871 1.00000
154 -3.5823 1.00000
155 -3.5774 1.00000
156 -3.5387 1.00000
157 -3.4975 1.00000
158 -3.4858 1.00000
159 -3.4835 1.00000
160 -3.3410 1.00000
161 -3.3390 1.00000
162 -3.3365 1.00000
163 -3.3331 1.00000
164 -3.3267 1.00000
165 -3.3245 1.00000
166 -3.2696 1.00000
167 -3.2332 1.00000
168 -3.2300 1.00000
169 -3.2291 1.00000
170 -3.2231 1.00000
171 -3.2188 1.00000
172 -3.2124 1.00000
173 -3.2048 1.00000
174 -3.1807 1.00000
175 -3.1607 1.00000
176 -3.1551 1.00000
177 -3.1452 1.00000
178 -3.1448 1.00000
179 -3.1438 1.00000
180 -3.1387 1.00000
181 -3.1366 1.00000
182 -3.1341 1.00000
183 -3.1308 1.00000
184 -3.1280 1.00000
185 -3.1262 1.00000
186 -3.1239 1.00000
187 -3.1206 1.00000
188 -3.1165 1.00000
189 -3.1128 1.00000
190 -3.1087 1.00000
191 -3.1053 1.00000
192 -3.1024 1.00000
193 -3.0944 1.00000
194 -3.0480 1.00000
195 -3.0033 1.00000
196 -2.9977 1.00000
197 -2.9930 1.00000
198 -2.9893 1.00000
199 -2.9780 1.00000
200 -2.9731 1.00000
201 -2.9421 1.00000
202 -2.9338 1.00000
203 -2.9267 1.00000
204 -2.9210 1.00000
205 -2.9138 1.00000
206 -2.8807 1.00000
207 -2.8596 1.00000
208 -2.8426 1.00000
209 -2.8335 1.00000
210 -2.8312 1.00000
211 -2.8146 1.00000
212 -2.8052 1.00000
213 -2.8042 1.00000
214 -2.7941 1.00000
215 -2.6572 1.00000
216 -2.5296 1.00000
217 -2.4358 1.00000
218 -2.4330 1.00000
219 -2.4239 1.00000
220 -2.4217 1.00000
221 -2.4187 1.00000
222 -2.4151 1.00000
223 -2.3737 1.00000
224 -2.3690 1.00000
225 -2.3656 1.00000
226 -2.3627 1.00000
227 -2.3613 1.00000
228 -2.3549 1.00000
229 -2.3097 1.00000
230 -2.3029 1.00000
231 -2.2975 1.00000
232 -2.2491 1.00000
233 -2.2448 1.00000
234 -2.2258 1.00000
235 -2.1633 1.00000
236 -2.1588 1.00000
237 -2.1568 1.00000
238 -2.1520 1.00000
239 -2.1512 1.00000
240 -2.1447 1.00000
241 -2.1176 1.00000
242 -2.0731 1.00000
243 -2.0680 1.00000
244 -2.0610 1.00000
245 -2.0402 1.00000
246 -2.0159 1.00000
247 -1.9740 1.00000
248 -1.7896 1.00000
249 -1.7779 1.00000
250 -1.7687 1.00000
251 -1.7662 1.00000
252 -1.7648 1.00000
253 -1.7601 1.00000
254 -1.7268 1.00000
255 -1.7057 1.00000
256 -1.7039 1.00000
257 -1.6895 1.00000
258 -1.6856 1.00000
259 -1.6820 1.00000
260 -1.6791 1.00000
261 -1.6770 1.00000
262 -1.6570 1.00000
263 -1.6506 1.00000
264 -1.6480 1.00000
265 -1.6443 1.00000
266 -1.6424 1.00000
267 -1.6395 1.00000
268 -1.5536 1.00000
269 -1.4844 1.00000
270 -1.4756 1.00000
271 -1.4717 1.00000
272 -1.4635 1.00000
273 -1.4628 1.00000
274 -1.4607 1.00000
275 -1.4078 1.00000
276 -1.4047 1.00000
277 -1.4039 1.00000
278 -1.4009 1.00000
279 -1.3809 1.00000
280 -1.3604 1.00000
281 -1.3522 1.00000
282 -1.3509 1.00000
283 -1.3459 1.00000
284 -1.3305 1.00000
285 -1.3217 1.00000
286 -1.3154 1.00000
287 -1.3006 1.00000
288 -1.2182 1.00000
289 -1.2019 1.00000
290 -1.1988 1.00000
291 -1.1940 1.00000
292 -1.1861 1.00000
293 -1.1817 1.00000
294 -1.1758 1.00000
295 -1.0813 1.00000
296 -1.0784 1.00000
297 -1.0758 1.00000
298 -0.9009 1.00000
299 -0.8952 1.00000
300 -0.8689 1.00000
301 -0.6785 1.00000
302 -0.6729 1.00000
303 -0.6705 1.00000
304 -0.6696 1.00000
305 -0.6658 1.00000
306 -0.6645 1.00000
307 -0.6057 1.00000
308 -0.6024 1.00000
309 -0.5329 1.00000
310 -0.4765 1.00000
311 -0.4743 1.00000
312 -0.4724 1.00000
313 -0.4650 1.00000
314 -0.4531 1.00000
315 -0.4238 1.00000
316 -0.3598 1.00000
317 -0.3452 1.00000
318 -0.3246 1.00000
319 -0.2710 1.00055
320 -0.2690 1.00067
321 -0.2674 1.00078
322 -0.1652 0.89329
323 -0.1509 0.71010
324 -0.1082 0.08203
325 -0.1070 0.07138
326 -0.1039 0.04649
327 -0.0996 0.01869
328 -0.0956 -0.00126
329 -0.0942 -0.00701
330 -0.0927 -0.01251
331 -0.0910 -0.01783
332 -0.0893 -0.02223
333 -0.0813 -0.03399
334 -0.0784 -0.03528
335 -0.0739 -0.03498
336 -0.0366 -0.00732
337 -0.0356 -0.00683
338 -0.0318 -0.00527
339 0.0944 -0.00000
340 0.1226 -0.00000
341 0.1278 -0.00000
342 0.1301 -0.00000
343 0.1413 -0.00000
344 0.1416 -0.00000
345 0.1445 -0.00000
346 0.1590 -0.00000
347 0.1608 -0.00000
348 0.1623 -0.00000
349 0.1651 -0.00000
350 0.1677 -0.00000
351 0.1710 -0.00000
352 0.1742 -0.00000
353 0.2421 -0.00000
354 0.4471 -0.00000
355 0.4497 -0.00000
356 0.4510 -0.00000
357 0.4750 -0.00000
358 0.4756 -0.00000
359 0.4771 -0.00000
360 0.5062 -0.00000
361 0.7999 -0.00000
362 0.8196 -0.00000
363 0.8492 -0.00000
364 1.7096 0.00000
365 1.9294 0.00000
366 1.9316 0.00000
367 1.9321 0.00000
368 1.9332 0.00000
369 1.9344 0.00000
370 1.9382 0.00000
371 2.2019 0.00000
372 2.2302 0.00000
373 2.2361 0.00000
374 2.2448 0.00000
375 2.2557 0.00000
376 2.2643 0.00000
377 2.2741 0.00000
378 2.2964 0.00000
379 2.3734 0.00000
380 2.4567 0.00000
381 2.4613 0.00000
382 2.4696 0.00000
383 2.4741 0.00000
384 2.4875 0.00000
385 2.5209 0.00000
386 2.5960 0.00000
387 2.6038 0.00000
388 2.6117 0.00000
389 2.9357 0.00000
390 2.9418 0.00000
391 2.9542 0.00000
392 3.3395 0.00000
393 3.5733 0.00000
394 3.5823 0.00000
395 3.5888 0.00000
396 3.6100 0.00000
397 3.6428 0.00000
398 3.7756 0.00000
399 4.4889 0.00000
400 4.5190 0.00000
401 4.5540 0.00000
402 4.6168 0.00000
403 4.6214 0.00000
404 4.7162 0.00000
405 4.8085 0.00000
406 5.2421 0.00000
407 5.3740 0.00000
408 5.3951 0.00000
409 5.4410 0.00000
410 5.4526 0.00000
411 5.4721 0.00000
412 5.4836 0.00000
413 5.4998 0.00000
414 5.6384 0.00000
415 5.8613 0.00000
416 5.8800 0.00000
417 5.9126 0.00000
418 5.9143 0.00000
419 5.9893 0.00000
420 6.0052 0.00000
421 6.0389 0.00000
422 6.0989 0.00000
423 6.1770 0.00000
424 6.2467 0.00000
425 6.3328 0.00000
426 6.4082 0.00000
427 6.4649 0.00000
428 6.4698 0.00000
429 6.4897 0.00000
430 6.5751 0.00000
431 6.7066 0.00000
432 6.7320 0.00000
433 6.8063 0.00000
434 6.8327 0.00000
435 6.8988 0.00000
436 6.9388 0.00000
437 7.0444 0.00000
438 7.1517 0.00000
439 7.2375 0.00000
440 7.2503 0.00000
441 7.2697 0.00000
442 7.2791 0.00000
443 7.3334 0.00000
444 7.4208 0.00000
445 7.5070 0.00000
446 7.5468 0.00000
447 8.7304 0.00000
448 8.8598 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -26.5818 1.00000
2 -23.1593 1.00000
3 -21.2877 1.00000
4 -20.1681 1.00000
5 -11.0770 1.00000
6 -10.0839 1.00000
7 -9.5018 1.00000
8 -9.4880 1.00000
9 -8.8108 1.00000
10 -8.6169 1.00000
11 -8.2057 1.00000
12 -8.1997 1.00000
13 -8.1693 1.00000
14 -8.1158 1.00000
15 -7.4963 1.00000
16 -7.3111 1.00000
17 -7.3079 1.00000
18 -7.1813 1.00000
19 -7.0212 1.00000
20 -6.9832 1.00000
21 -6.9749 1.00000
22 -6.9701 1.00000
23 -6.9674 1.00000
24 -6.7952 1.00000
25 -6.7920 1.00000
26 -6.7387 1.00000
27 -6.6373 1.00000
28 -6.6365 1.00000
29 -6.6022 1.00000
30 -6.5723 1.00000
31 -6.5683 1.00000
32 -6.5547 1.00000
33 -6.4697 1.00000
34 -6.4644 1.00000
35 -6.4371 1.00000
36 -6.3553 1.00000
37 -6.3521 1.00000
38 -6.3477 1.00000
39 -6.2469 1.00000
40 -6.2366 1.00000
41 -6.2342 1.00000
42 -6.2102 1.00000
43 -6.2057 1.00000
44 -6.1014 1.00000
45 -6.0951 1.00000
46 -6.0859 1.00000
47 -6.0491 1.00000
48 -5.9998 1.00000
49 -5.9921 1.00000
50 -5.9243 1.00000
51 -5.9219 1.00000
52 -5.9010 1.00000
53 -5.8953 1.00000
54 -5.8765 1.00000
55 -5.8747 1.00000
56 -5.8629 1.00000
57 -5.8508 1.00000
58 -5.8413 1.00000
59 -5.8347 1.00000
60 -5.8301 1.00000
61 -5.8232 1.00000
62 -5.8182 1.00000
63 -5.8125 1.00000
64 -5.7444 1.00000
65 -5.7381 1.00000
66 -5.6665 1.00000
67 -5.6628 1.00000
68 -5.6260 1.00000
69 -5.5910 1.00000
70 -5.5725 1.00000
71 -5.5377 1.00000
72 -5.4924 1.00000
73 -5.4841 1.00000
74 -5.4768 1.00000
75 -5.4734 1.00000
76 -5.4064 1.00000
77 -5.4045 1.00000
78 -5.2928 1.00000
79 -5.2857 1.00000
80 -5.2318 1.00000
81 -5.1855 1.00000
82 -5.1695 1.00000
83 -5.1370 1.00000
84 -5.1064 1.00000
85 -5.1055 1.00000
86 -5.0547 1.00000
87 -5.0455 1.00000
88 -5.0030 1.00000
89 -4.9574 1.00000
90 -4.9467 1.00000
91 -4.9334 1.00000
92 -4.9234 1.00000
93 -4.8901 1.00000
94 -4.8839 1.00000
95 -4.8627 1.00000
96 -4.8454 1.00000
97 -4.8169 1.00000
98 -4.7657 1.00000
99 -4.7607 1.00000
100 -4.7056 1.00000
101 -4.6976 1.00000
102 -4.6614 1.00000
103 -4.6561 1.00000
104 -4.6321 1.00000
105 -4.6252 1.00000
106 -4.6191 1.00000
107 -4.5877 1.00000
108 -4.5832 1.00000
109 -4.5071 1.00000
110 -4.5051 1.00000
111 -4.4754 1.00000
112 -4.4594 1.00000
113 -4.4405 1.00000
114 -4.4347 1.00000
115 -4.3877 1.00000
116 -4.3861 1.00000
117 -4.3489 1.00000
118 -4.2513 1.00000
119 -4.2485 1.00000
120 -4.2360 1.00000
121 -4.2090 1.00000
122 -4.2018 1.00000
123 -4.1424 1.00000
124 -4.1356 1.00000
125 -4.0611 1.00000
126 -4.0519 1.00000
127 -4.0477 1.00000
128 -4.0378 1.00000
129 -4.0096 1.00000
130 -4.0055 1.00000
131 -3.9588 1.00000
132 -3.9479 1.00000
133 -3.9375 1.00000
134 -3.9356 1.00000
135 -3.9254 1.00000
136 -3.8969 1.00000
137 -3.8704 1.00000
138 -3.8649 1.00000
139 -3.8413 1.00000
140 -3.8389 1.00000
141 -3.8180 1.00000
142 -3.8126 1.00000
143 -3.7823 1.00000
144 -3.7543 1.00000
145 -3.7507 1.00000
146 -3.6656 1.00000
147 -3.6555 1.00000
148 -3.6433 1.00000
149 -3.6364 1.00000
150 -3.6293 1.00000
151 -3.6191 1.00000
152 -3.5980 1.00000
153 -3.5927 1.00000
154 -3.5508 1.00000
155 -3.5475 1.00000
156 -3.5327 1.00000
157 -3.5132 1.00000
158 -3.5035 1.00000
159 -3.4813 1.00000
160 -3.4720 1.00000
161 -3.4327 1.00000
162 -3.4289 1.00000
163 -3.4249 1.00000
164 -3.4207 1.00000
165 -3.4123 1.00000
166 -3.3980 1.00000
167 -3.3778 1.00000
168 -3.3655 1.00000
169 -3.3573 1.00000
170 -3.3148 1.00000
171 -3.3116 1.00000
172 -3.2968 1.00000
173 -3.2821 1.00000
174 -3.2722 1.00000
175 -3.2636 1.00000
176 -3.2530 1.00000
177 -3.2450 1.00000
178 -3.2282 1.00000
179 -3.2232 1.00000
180 -3.2119 1.00000
181 -3.1753 1.00000
182 -3.1608 1.00000
183 -3.1446 1.00000
184 -3.1239 1.00000
185 -3.1170 1.00000
186 -3.1053 1.00000
187 -3.0991 1.00000
188 -3.0889 1.00000
189 -3.0747 1.00000
190 -3.0709 1.00000
191 -3.0642 1.00000
192 -3.0611 1.00000
193 -3.0473 1.00000
194 -3.0371 1.00000
195 -3.0290 1.00000
196 -3.0218 1.00000
197 -2.9721 1.00000
198 -2.9617 1.00000
199 -2.8922 1.00000
200 -2.8685 1.00000
201 -2.8507 1.00000
202 -2.8270 1.00000
203 -2.7808 1.00000
204 -2.7723 1.00000
205 -2.7624 1.00000
206 -2.7501 1.00000
207 -2.7293 1.00000
208 -2.6757 1.00000
209 -2.6534 1.00000
210 -2.6455 1.00000
211 -2.6380 1.00000
212 -2.6282 1.00000
213 -2.5999 1.00000
214 -2.4893 1.00000
215 -2.4773 1.00000
216 -2.4740 1.00000
217 -2.4703 1.00000
218 -2.4399 1.00000
219 -2.4289 1.00000
220 -2.3275 1.00000
221 -2.3133 1.00000
222 -2.3099 1.00000
223 -2.3065 1.00000
224 -2.3039 1.00000
225 -2.2975 1.00000
226 -2.2923 1.00000
227 -2.2849 1.00000
228 -2.2690 1.00000
229 -2.2664 1.00000
230 -2.2613 1.00000
231 -2.2345 1.00000
232 -2.2173 1.00000
233 -2.1977 1.00000
234 -2.1928 1.00000
235 -2.1738 1.00000
236 -2.1189 1.00000
237 -2.1041 1.00000
238 -2.0922 1.00000
239 -2.0840 1.00000
240 -2.0676 1.00000
241 -2.0486 1.00000
242 -2.0242 1.00000
243 -2.0049 1.00000
244 -1.9605 1.00000
245 -1.9182 1.00000
246 -1.8967 1.00000
247 -1.8761 1.00000
248 -1.8583 1.00000
249 -1.8493 1.00000
250 -1.8297 1.00000
251 -1.8236 1.00000
252 -1.7391 1.00000
253 -1.7333 1.00000
254 -1.7137 1.00000
255 -1.6891 1.00000
256 -1.6396 1.00000
257 -1.6376 1.00000
258 -1.5973 1.00000
259 -1.5357 1.00000
260 -1.5315 1.00000
261 -1.5169 1.00000
262 -1.5035 1.00000
263 -1.4978 1.00000
264 -1.4870 1.00000
265 -1.4768 1.00000
266 -1.4399 1.00000
267 -1.4129 1.00000
268 -1.3576 1.00000
269 -1.3449 1.00000
270 -1.3253 1.00000
271 -1.3197 1.00000
272 -1.3166 1.00000
273 -1.3054 1.00000
274 -1.2703 1.00000
275 -1.2584 1.00000
276 -1.2426 1.00000
277 -1.2381 1.00000
278 -1.2335 1.00000
279 -1.2299 1.00000
280 -1.2221 1.00000
281 -1.2041 1.00000
282 -1.1899 1.00000
283 -1.1654 1.00000
284 -1.1544 1.00000
285 -1.1378 1.00000
286 -1.1152 1.00000
287 -1.1059 1.00000
288 -1.0829 1.00000
289 -1.0696 1.00000
290 -1.0358 1.00000
291 -1.0296 1.00000
292 -0.9854 1.00000
293 -0.9704 1.00000
294 -0.9693 1.00000
295 -0.9654 1.00000
296 -0.9525 1.00000
297 -0.9313 1.00000
298 -0.8082 1.00000
299 -0.8028 1.00000
300 -0.7666 1.00000
301 -0.7571 1.00000
302 -0.7470 1.00000
303 -0.7399 1.00000
304 -0.7174 1.00000
305 -0.6942 1.00000
306 -0.6845 1.00000
307 -0.6374 1.00000
308 -0.6288 1.00000
309 -0.6114 1.00000
310 -0.5742 1.00000
311 -0.5669 1.00000
312 -0.5633 1.00000
313 -0.5563 1.00000
314 -0.5135 1.00000
315 -0.5009 1.00000
316 -0.4970 1.00000
317 -0.4517 1.00000
318 -0.4479 1.00000
319 -0.4427 1.00000
320 -0.4332 1.00000
321 -0.3855 1.00000
322 -0.3807 1.00000
323 -0.3479 1.00000
324 -0.3459 1.00000
325 -0.3251 1.00000
326 -0.3218 1.00000
327 -0.3188 1.00000
328 -0.3044 1.00001
329 -0.3033 1.00002
330 -0.2693 1.00065
331 -0.2647 1.00099
332 -0.2573 1.00190
333 -0.2541 1.00246
334 -0.2507 1.00324
335 -0.2378 1.00810
336 -0.2307 1.01246
337 -0.1485 0.67337
338 -0.1289 0.34969
339 -0.1259 0.30155
340 -0.1220 0.24373
341 -0.0726 -0.03451
342 -0.0682 -0.03193
343 -0.0614 -0.02623
344 -0.0535 -0.01896
345 -0.0527 -0.01828
346 -0.0477 -0.01425
347 -0.0224 -0.00257
348 -0.0196 -0.00205
349 0.1093 -0.00000
350 0.1204 -0.00000
351 0.1400 -0.00000
352 0.1662 -0.00000
353 0.1688 -0.00000
354 0.1970 -0.00000
355 0.2014 -0.00000
356 0.2117 -0.00000
357 0.3899 -0.00000
358 0.5182 -0.00000
359 0.5404 -0.00000
360 0.5415 -0.00000
361 0.6510 -0.00000
362 0.6564 -0.00000
363 0.7211 -0.00000
364 0.7291 -0.00000
365 0.7754 -0.00000
366 1.3052 0.00000
367 1.4496 0.00000
368 1.4816 0.00000
369 1.5501 0.00000
370 1.6198 0.00000
371 1.7219 0.00000
372 1.7602 0.00000
373 1.8401 0.00000
374 1.8491 0.00000
375 1.8979 0.00000
376 1.9761 0.00000
377 2.0542 0.00000
378 2.1734 0.00000
379 2.1893 0.00000
380 2.3572 0.00000
381 2.3720 0.00000
382 2.7741 0.00000
383 2.8438 0.00000
384 2.8589 0.00000
385 2.8912 0.00000
386 3.0210 0.00000
387 3.1328 0.00000
388 3.3795 0.00000
389 3.3957 0.00000
390 3.4146 0.00000
391 3.4361 0.00000
392 3.6055 0.00000
393 3.8642 0.00000
394 3.9343 0.00000
395 4.0721 0.00000
396 4.1043 0.00000
397 4.1644 0.00000
398 4.1726 0.00000
399 4.2694 0.00000
400 4.3266 0.00000
401 4.4011 0.00000
402 4.8180 0.00000
403 5.1248 0.00000
404 5.1309 0.00000
405 5.2003 0.00000
406 5.3114 0.00000
407 5.3345 0.00000
408 5.3711 0.00000
409 5.4737 0.00000
410 5.5074 0.00000
411 5.5600 0.00000
412 5.5694 0.00000
413 5.6100 0.00000
414 5.7780 0.00000
415 5.8218 0.00000
416 5.8273 0.00000
417 5.8903 0.00000
418 5.9340 0.00000
419 5.9776 0.00000
420 6.0169 0.00000
421 6.0522 0.00000
422 6.0598 0.00000
423 6.0685 0.00000
424 6.0723 0.00000
425 6.1231 0.00000
426 6.1557 0.00000
427 6.1626 0.00000
428 6.2527 0.00000
429 6.3956 0.00000
430 6.4564 0.00000
431 6.4888 0.00000
432 6.6680 0.00000
433 6.7019 0.00000
434 6.7787 0.00000
435 6.7973 0.00000
436 6.8326 0.00000
437 6.8513 0.00000
438 6.8699 0.00000
439 6.8891 0.00000
440 6.9243 0.00000
441 6.9416 0.00000
442 7.0085 0.00000
443 7.0236 0.00000
444 7.0777 0.00000
445 7.1442 0.00000
446 7.2712 0.00000
447 7.5643 0.00000
448 8.5698 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -26.5817 1.00000
2 -23.1593 1.00000
3 -21.2878 1.00000
4 -20.1681 1.00000
5 -11.0770 1.00000
6 -10.0839 1.00000
7 -9.4993 1.00000
8 -9.4903 1.00000
9 -8.8108 1.00000
10 -8.6169 1.00000
11 -8.2050 1.00000
12 -8.2009 1.00000
13 -8.1689 1.00000
14 -8.1159 1.00000
15 -7.4961 1.00000
16 -7.3113 1.00000
17 -7.3086 1.00000
18 -7.1799 1.00000
19 -7.0209 1.00000
20 -6.9833 1.00000
21 -6.9740 1.00000
22 -6.9723 1.00000
23 -6.9658 1.00000
24 -6.7954 1.00000
25 -6.7928 1.00000
26 -6.7383 1.00000
27 -6.6374 1.00000
28 -6.6367 1.00000
29 -6.6002 1.00000
30 -6.5725 1.00000
31 -6.5694 1.00000
32 -6.5571 1.00000
33 -6.4692 1.00000
34 -6.4640 1.00000
35 -6.4353 1.00000
36 -6.3547 1.00000
37 -6.3523 1.00000
38 -6.3467 1.00000
39 -6.2484 1.00000
40 -6.2354 1.00000
41 -6.2337 1.00000
42 -6.2089 1.00000
43 -6.2057 1.00000
44 -6.1010 1.00000
45 -6.0950 1.00000
46 -6.0822 1.00000
47 -6.0447 1.00000
48 -6.0019 1.00000
49 -5.9954 1.00000
50 -5.9267 1.00000
51 -5.9239 1.00000
52 -5.9031 1.00000
53 -5.8987 1.00000
54 -5.8812 1.00000
55 -5.8735 1.00000
56 -5.8596 1.00000
57 -5.8488 1.00000
58 -5.8407 1.00000
59 -5.8354 1.00000
60 -5.8303 1.00000
61 -5.8261 1.00000
62 -5.8174 1.00000
63 -5.8125 1.00000
64 -5.7491 1.00000
65 -5.7379 1.00000
66 -5.6671 1.00000
67 -5.6639 1.00000
68 -5.6191 1.00000
69 -5.5929 1.00000
70 -5.5762 1.00000
71 -5.5353 1.00000
72 -5.4925 1.00000
73 -5.4839 1.00000
74 -5.4773 1.00000
75 -5.4749 1.00000
76 -5.4069 1.00000
77 -5.4037 1.00000
78 -5.3049 1.00000
79 -5.2865 1.00000
80 -5.2277 1.00000
81 -5.1926 1.00000
82 -5.1690 1.00000
83 -5.1281 1.00000
84 -5.1060 1.00000
85 -5.0978 1.00000
86 -5.0581 1.00000
87 -5.0477 1.00000
88 -5.0017 1.00000
89 -4.9577 1.00000
90 -4.9498 1.00000
91 -4.9313 1.00000
92 -4.9178 1.00000
93 -4.8875 1.00000
94 -4.8805 1.00000
95 -4.8617 1.00000
96 -4.8542 1.00000
97 -4.8130 1.00000
98 -4.7643 1.00000
99 -4.7587 1.00000
100 -4.7046 1.00000
101 -4.6965 1.00000
102 -4.6594 1.00000
103 -4.6566 1.00000
104 -4.6344 1.00000
105 -4.6233 1.00000
106 -4.6167 1.00000
107 -4.5855 1.00000
108 -4.5830 1.00000
109 -4.5090 1.00000
110 -4.5029 1.00000
111 -4.4704 1.00000
112 -4.4675 1.00000
113 -4.4395 1.00000
114 -4.4288 1.00000
115 -4.3882 1.00000
116 -4.3854 1.00000
117 -4.3501 1.00000
118 -4.2519 1.00000
119 -4.2478 1.00000
120 -4.2394 1.00000
121 -4.2088 1.00000
122 -4.2049 1.00000
123 -4.1445 1.00000
124 -4.1321 1.00000
125 -4.0610 1.00000
126 -4.0527 1.00000
127 -4.0471 1.00000
128 -4.0393 1.00000
129 -4.0188 1.00000
130 -4.0080 1.00000
131 -3.9596 1.00000
132 -3.9505 1.00000
133 -3.9368 1.00000
134 -3.9332 1.00000
135 -3.9248 1.00000
136 -3.8964 1.00000
137 -3.8698 1.00000
138 -3.8642 1.00000
139 -3.8424 1.00000
140 -3.8368 1.00000
141 -3.8168 1.00000
142 -3.8115 1.00000
143 -3.7785 1.00000
144 -3.7546 1.00000
145 -3.7477 1.00000
146 -3.6691 1.00000
147 -3.6562 1.00000
148 -3.6431 1.00000
149 -3.6378 1.00000
150 -3.6303 1.00000
151 -3.6196 1.00000
152 -3.6043 1.00000
153 -3.5945 1.00000
154 -3.5503 1.00000
155 -3.5438 1.00000
156 -3.5275 1.00000
157 -3.5097 1.00000
158 -3.5011 1.00000
159 -3.4818 1.00000
160 -3.4696 1.00000
161 -3.4341 1.00000
162 -3.4291 1.00000
163 -3.4251 1.00000
164 -3.4156 1.00000
165 -3.4100 1.00000
166 -3.3930 1.00000
167 -3.3789 1.00000
168 -3.3644 1.00000
169 -3.3559 1.00000
170 -3.3138 1.00000
171 -3.3073 1.00000
172 -3.2972 1.00000
173 -3.2778 1.00000
174 -3.2681 1.00000
175 -3.2618 1.00000
176 -3.2536 1.00000
177 -3.2410 1.00000
178 -3.2285 1.00000
179 -3.2206 1.00000
180 -3.2116 1.00000
181 -3.1834 1.00000
182 -3.1501 1.00000
183 -3.1426 1.00000
184 -3.1269 1.00000
185 -3.1211 1.00000
186 -3.1063 1.00000
187 -3.1011 1.00000
188 -3.0865 1.00000
189 -3.0818 1.00000
190 -3.0722 1.00000
191 -3.0652 1.00000
192 -3.0641 1.00000
193 -3.0542 1.00000
194 -3.0428 1.00000
195 -3.0297 1.00000
196 -3.0258 1.00000
197 -2.9887 1.00000
198 -2.9631 1.00000
199 -2.8925 1.00000
200 -2.8634 1.00000
201 -2.8487 1.00000
202 -2.8286 1.00000
203 -2.7772 1.00000
204 -2.7738 1.00000
205 -2.7576 1.00000
206 -2.7513 1.00000
207 -2.7270 1.00000
208 -2.6908 1.00000
209 -2.6552 1.00000
210 -2.6451 1.00000
211 -2.6377 1.00000
212 -2.6126 1.00000
213 -2.5937 1.00000
214 -2.4877 1.00000
215 -2.4804 1.00000
216 -2.4731 1.00000
217 -2.4697 1.00000
218 -2.4594 1.00000
219 -2.4271 1.00000
220 -2.3178 1.00000
221 -2.3143 1.00000
222 -2.3100 1.00000
223 -2.3061 1.00000
224 -2.3033 1.00000
225 -2.2990 1.00000
226 -2.2925 1.00000
227 -2.2907 1.00000
228 -2.2703 1.00000
229 -2.2659 1.00000
230 -2.2506 1.00000
231 -2.2312 1.00000
232 -2.2104 1.00000
233 -2.2044 1.00000
234 -2.1954 1.00000
235 -2.1864 1.00000
236 -2.1177 1.00000
237 -2.1018 1.00000
238 -2.0963 1.00000
239 -2.0913 1.00000
240 -2.0813 1.00000
241 -2.0390 1.00000
242 -2.0208 1.00000
243 -1.9970 1.00000
244 -1.9427 1.00000
245 -1.9189 1.00000
246 -1.8949 1.00000
247 -1.8841 1.00000
248 -1.8616 1.00000
249 -1.8447 1.00000
250 -1.8271 1.00000
251 -1.8187 1.00000
252 -1.7416 1.00000
253 -1.7313 1.00000
254 -1.7145 1.00000
255 -1.7063 1.00000
256 -1.6418 1.00000
257 -1.6376 1.00000
258 -1.5913 1.00000
259 -1.5398 1.00000
260 -1.5324 1.00000
261 -1.5238 1.00000
262 -1.5052 1.00000
263 -1.4973 1.00000
264 -1.4849 1.00000
265 -1.4688 1.00000
266 -1.4412 1.00000
267 -1.4236 1.00000
268 -1.3612 1.00000
269 -1.3310 1.00000
270 -1.3227 1.00000
271 -1.3189 1.00000
272 -1.3123 1.00000
273 -1.3014 1.00000
274 -1.2727 1.00000
275 -1.2572 1.00000
276 -1.2430 1.00000
277 -1.2389 1.00000
278 -1.2357 1.00000
279 -1.2317 1.00000
280 -1.2182 1.00000
281 -1.2024 1.00000
282 -1.1920 1.00000
283 -1.1662 1.00000
284 -1.1635 1.00000
285 -1.1381 1.00000
286 -1.1155 1.00000
287 -1.1066 1.00000
288 -1.0848 1.00000
289 -1.0711 1.00000
290 -1.0359 1.00000
291 -1.0301 1.00000
292 -0.9885 1.00000
293 -0.9705 1.00000
294 -0.9662 1.00000
295 -0.9591 1.00000
296 -0.9554 1.00000
297 -0.9309 1.00000
298 -0.8097 1.00000
299 -0.8045 1.00000
300 -0.7706 1.00000
301 -0.7550 1.00000
302 -0.7459 1.00000
303 -0.7408 1.00000
304 -0.6983 1.00000
305 -0.6923 1.00000
306 -0.6875 1.00000
307 -0.6381 1.00000
308 -0.6287 1.00000
309 -0.6127 1.00000
310 -0.5802 1.00000
311 -0.5671 1.00000
312 -0.5629 1.00000
313 -0.5470 1.00000
314 -0.5138 1.00000
315 -0.5008 1.00000
316 -0.4972 1.00000
317 -0.4521 1.00000
318 -0.4477 1.00000
319 -0.4422 1.00000
320 -0.4325 1.00000
321 -0.3897 1.00000
322 -0.3827 1.00000
323 -0.3498 1.00000
324 -0.3444 1.00000
325 -0.3250 1.00000
326 -0.3205 1.00000
327 -0.3175 1.00000
328 -0.3045 1.00001
329 -0.3013 1.00002
330 -0.2701 1.00060
331 -0.2641 1.00105
332 -0.2588 1.00167
333 -0.2544 1.00242
334 -0.2517 1.00300
335 -0.2417 1.00625
336 -0.2272 1.01503
337 -0.1515 0.71958
338 -0.1308 0.37906
339 -0.1269 0.31755
340 -0.1217 0.23989
341 -0.0746 -0.03520
342 -0.0682 -0.03192
343 -0.0620 -0.02676
344 -0.0559 -0.02115
345 -0.0543 -0.01966
346 -0.0477 -0.01421
347 -0.0220 -0.00248
348 -0.0198 -0.00208
349 0.0929 -0.00000
350 0.1343 -0.00000
351 0.1411 -0.00000
352 0.1696 -0.00000
353 0.1723 -0.00000
354 0.1983 -0.00000
355 0.2028 -0.00000
356 0.2123 -0.00000
357 0.3956 -0.00000
358 0.5187 -0.00000
359 0.5395 -0.00000
360 0.5424 -0.00000
361 0.6310 -0.00000
362 0.6730 -0.00000
363 0.7211 -0.00000
364 0.7322 -0.00000
365 0.7850 -0.00000
366 1.3084 0.00000
367 1.4503 0.00000
368 1.4824 0.00000
369 1.5313 0.00000
370 1.6365 0.00000
371 1.7149 0.00000
372 1.7750 0.00000
373 1.8374 0.00000
374 1.8487 0.00000
375 1.8668 0.00000
376 1.9903 0.00000
377 2.0492 0.00000
378 2.1742 0.00000
379 2.1878 0.00000
380 2.3603 0.00000
381 2.3690 0.00000
382 2.7700 0.00000
383 2.8525 0.00000
384 2.8618 0.00000
385 2.8909 0.00000
386 3.0281 0.00000
387 3.1250 0.00000
388 3.3743 0.00000
389 3.3966 0.00000
390 3.4056 0.00000
391 3.4520 0.00000
392 3.5937 0.00000
393 3.8889 0.00000
394 3.9035 0.00000
395 4.0612 0.00000
396 4.1180 0.00000
397 4.1643 0.00000
398 4.1833 0.00000
399 4.2766 0.00000
400 4.3410 0.00000
401 4.3836 0.00000
402 4.7853 0.00000
403 5.1242 0.00000
404 5.1318 0.00000
405 5.2602 0.00000
406 5.3202 0.00000
407 5.3417 0.00000
408 5.4025 0.00000
409 5.4849 0.00000
410 5.5296 0.00000
411 5.5453 0.00000
412 5.5657 0.00000
413 5.6275 0.00000
414 5.6931 0.00000
415 5.8084 0.00000
416 5.8198 0.00000
417 5.8911 0.00000
418 5.9250 0.00000
419 5.9730 0.00000
420 6.0097 0.00000
421 6.0546 0.00000
422 6.0610 0.00000
423 6.0658 0.00000
424 6.0747 0.00000
425 6.0827 0.00000
426 6.1540 0.00000
427 6.1714 0.00000
428 6.3013 0.00000
429 6.3983 0.00000
430 6.4402 0.00000
431 6.4847 0.00000
432 6.6434 0.00000
433 6.7057 0.00000
434 6.7786 0.00000
435 6.7995 0.00000
436 6.8254 0.00000
437 6.8564 0.00000
438 6.8728 0.00000
439 6.8882 0.00000
440 6.9102 0.00000
441 6.9469 0.00000
442 6.9596 0.00000
443 7.0156 0.00000
444 7.0289 0.00000
445 7.0471 0.00000
446 7.1768 0.00000
447 7.2411 0.00000
448 7.2783 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -26.5818 1.00000
2 -23.1593 1.00000
3 -21.2877 1.00000
4 -20.1681 1.00000
5 -11.0770 1.00000
6 -10.0840 1.00000
7 -9.5015 1.00000
8 -9.4883 1.00000
9 -8.8113 1.00000
10 -8.6169 1.00000
11 -8.2027 1.00000
12 -8.1981 1.00000
13 -8.1739 1.00000
14 -8.1147 1.00000
15 -7.4957 1.00000
16 -7.3097 1.00000
17 -7.3071 1.00000
18 -7.1847 1.00000
19 -7.0207 1.00000
20 -6.9839 1.00000
21 -6.9774 1.00000
22 -6.9727 1.00000
23 -6.9668 1.00000
24 -6.7939 1.00000
25 -6.7913 1.00000
26 -6.7386 1.00000
27 -6.6375 1.00000
28 -6.6364 1.00000
29 -6.6007 1.00000
30 -6.5716 1.00000
31 -6.5669 1.00000
32 -6.5550 1.00000
33 -6.4693 1.00000
34 -6.4672 1.00000
35 -6.4365 1.00000
36 -6.3550 1.00000
37 -6.3533 1.00000
38 -6.3489 1.00000
39 -6.2456 1.00000
40 -6.2378 1.00000
41 -6.2346 1.00000
42 -6.2092 1.00000
43 -6.2067 1.00000
44 -6.1008 1.00000
45 -6.0983 1.00000
46 -6.0827 1.00000
47 -6.0442 1.00000
48 -6.0048 1.00000
49 -5.9901 1.00000
50 -5.9208 1.00000
51 -5.9194 1.00000
52 -5.9033 1.00000
53 -5.8942 1.00000
54 -5.8800 1.00000
55 -5.8751 1.00000
56 -5.8575 1.00000
57 -5.8500 1.00000
58 -5.8388 1.00000
59 -5.8317 1.00000
60 -5.8303 1.00000
61 -5.8237 1.00000
62 -5.8180 1.00000
63 -5.8139 1.00000
64 -5.7473 1.00000
65 -5.7396 1.00000
66 -5.6671 1.00000
67 -5.6635 1.00000
68 -5.6174 1.00000
69 -5.5966 1.00000
70 -5.5728 1.00000
71 -5.5372 1.00000
72 -5.4893 1.00000
73 -5.4856 1.00000
74 -5.4776 1.00000
75 -5.4727 1.00000
76 -5.4097 1.00000
77 -5.4060 1.00000
78 -5.3026 1.00000
79 -5.2838 1.00000
80 -5.2353 1.00000
81 -5.1933 1.00000
82 -5.1655 1.00000
83 -5.1282 1.00000
84 -5.1087 1.00000
85 -5.0939 1.00000
86 -5.0567 1.00000
87 -5.0459 1.00000
88 -5.0063 1.00000
89 -4.9568 1.00000
90 -4.9450 1.00000
91 -4.9355 1.00000
92 -4.9176 1.00000
93 -4.8908 1.00000
94 -4.8834 1.00000
95 -4.8609 1.00000
96 -4.8505 1.00000
97 -4.8199 1.00000
98 -4.7657 1.00000
99 -4.7586 1.00000
100 -4.7052 1.00000
101 -4.6945 1.00000
102 -4.6597 1.00000
103 -4.6528 1.00000
104 -4.6302 1.00000
105 -4.6238 1.00000
106 -4.6181 1.00000
107 -4.5892 1.00000
108 -4.5873 1.00000
109 -4.5094 1.00000
110 -4.5007 1.00000
111 -4.4776 1.00000
112 -4.4691 1.00000
113 -4.4387 1.00000
114 -4.4260 1.00000
115 -4.3886 1.00000
116 -4.3862 1.00000
117 -4.3487 1.00000
118 -4.2571 1.00000
119 -4.2517 1.00000
120 -4.2463 1.00000
121 -4.2064 1.00000
122 -4.2012 1.00000
123 -4.1352 1.00000
124 -4.1224 1.00000
125 -4.0645 1.00000
126 -4.0475 1.00000
127 -4.0441 1.00000
128 -4.0339 1.00000
129 -4.0114 1.00000
130 -4.0073 1.00000
131 -3.9630 1.00000
132 -3.9427 1.00000
133 -3.9366 1.00000
134 -3.9251 1.00000
135 -3.9189 1.00000
136 -3.8827 1.00000
137 -3.8729 1.00000
138 -3.8669 1.00000
139 -3.8532 1.00000
140 -3.8452 1.00000
141 -3.8250 1.00000
142 -3.8187 1.00000
143 -3.7831 1.00000
144 -3.7643 1.00000
145 -3.7461 1.00000
146 -3.6632 1.00000
147 -3.6439 1.00000
148 -3.6400 1.00000
149 -3.6320 1.00000
150 -3.6283 1.00000
151 -3.6184 1.00000
152 -3.5985 1.00000
153 -3.5748 1.00000
154 -3.5483 1.00000
155 -3.5473 1.00000
156 -3.5279 1.00000
157 -3.5175 1.00000
158 -3.5112 1.00000
159 -3.4822 1.00000
160 -3.4711 1.00000
161 -3.4432 1.00000
162 -3.4408 1.00000
163 -3.4297 1.00000
164 -3.4259 1.00000
165 -3.4184 1.00000
166 -3.3971 1.00000
167 -3.3889 1.00000
168 -3.3816 1.00000
169 -3.3650 1.00000
170 -3.3206 1.00000
171 -3.3096 1.00000
172 -3.2951 1.00000
173 -3.2879 1.00000
174 -3.2821 1.00000
175 -3.2749 1.00000
176 -3.2584 1.00000
177 -3.2540 1.00000
178 -3.2325 1.00000
179 -3.2248 1.00000
180 -3.2196 1.00000
181 -3.1758 1.00000
182 -3.1580 1.00000
183 -3.1455 1.00000
184 -3.1240 1.00000
185 -3.1188 1.00000
186 -3.1051 1.00000
187 -3.0988 1.00000
188 -3.0720 1.00000
189 -3.0703 1.00000
190 -3.0666 1.00000
191 -3.0579 1.00000
192 -3.0430 1.00000
193 -3.0392 1.00000
194 -3.0379 1.00000
195 -3.0321 1.00000
196 -3.0217 1.00000
197 -2.9702 1.00000
198 -2.9598 1.00000
199 -2.8931 1.00000
200 -2.8675 1.00000
201 -2.8646 1.00000
202 -2.7965 1.00000
203 -2.7765 1.00000
204 -2.7731 1.00000
205 -2.7576 1.00000
206 -2.7511 1.00000
207 -2.7169 1.00000
208 -2.6784 1.00000
209 -2.6552 1.00000
210 -2.6516 1.00000
211 -2.6417 1.00000
212 -2.6217 1.00000
213 -2.6050 1.00000
214 -2.4886 1.00000
215 -2.4842 1.00000
216 -2.4731 1.00000
217 -2.4698 1.00000
218 -2.4521 1.00000
219 -2.4270 1.00000
220 -2.3257 1.00000
221 -2.3140 1.00000
222 -2.3127 1.00000
223 -2.3101 1.00000
224 -2.3016 1.00000
225 -2.2992 1.00000
226 -2.2905 1.00000
227 -2.2845 1.00000
228 -2.2783 1.00000
229 -2.2718 1.00000
230 -2.2511 1.00000
231 -2.2327 1.00000
232 -2.2075 1.00000
233 -2.1991 1.00000
234 -2.1902 1.00000
235 -2.1801 1.00000
236 -2.1195 1.00000
237 -2.1066 1.00000
238 -2.0907 1.00000
239 -2.0836 1.00000
240 -2.0695 1.00000
241 -2.0399 1.00000
242 -2.0207 1.00000
243 -1.9984 1.00000
244 -1.9461 1.00000
245 -1.9240 1.00000
246 -1.8942 1.00000
247 -1.8905 1.00000
248 -1.8472 1.00000
249 -1.8420 1.00000
250 -1.8355 1.00000
251 -1.8194 1.00000
252 -1.7414 1.00000
253 -1.7328 1.00000
254 -1.7158 1.00000
255 -1.7041 1.00000
256 -1.6379 1.00000
257 -1.6346 1.00000
258 -1.5876 1.00000
259 -1.5422 1.00000
260 -1.5373 1.00000
261 -1.5209 1.00000
262 -1.5060 1.00000
263 -1.5037 1.00000
264 -1.4866 1.00000
265 -1.4638 1.00000
266 -1.4428 1.00000
267 -1.4240 1.00000
268 -1.3554 1.00000
269 -1.3370 1.00000
270 -1.3274 1.00000
271 -1.3218 1.00000
272 -1.3178 1.00000
273 -1.3096 1.00000
274 -1.2665 1.00000
275 -1.2633 1.00000
276 -1.2476 1.00000
277 -1.2385 1.00000
278 -1.2332 1.00000
279 -1.2231 1.00000
280 -1.2184 1.00000
281 -1.2005 1.00000
282 -1.1853 1.00000
283 -1.1714 1.00000
284 -1.1582 1.00000
285 -1.1383 1.00000
286 -1.1196 1.00000
287 -1.1034 1.00000
288 -1.0852 1.00000
289 -1.0641 1.00000
290 -1.0325 1.00000
291 -1.0304 1.00000
292 -0.9805 1.00000
293 -0.9743 1.00000
294 -0.9683 1.00000
295 -0.9557 1.00000
296 -0.9476 1.00000
297 -0.9399 1.00000
298 -0.8075 1.00000
299 -0.8034 1.00000
300 -0.7809 1.00000
301 -0.7568 1.00000
302 -0.7482 1.00000
303 -0.7416 1.00000
304 -0.7061 1.00000
305 -0.6961 1.00000
306 -0.6842 1.00000
307 -0.6407 1.00000
308 -0.6302 1.00000
309 -0.6088 1.00000
310 -0.5761 1.00000
311 -0.5664 1.00000
312 -0.5641 1.00000
313 -0.5473 1.00000
314 -0.5146 1.00000
315 -0.5011 1.00000
316 -0.4969 1.00000
317 -0.4516 1.00000
318 -0.4466 1.00000
319 -0.4431 1.00000
320 -0.4340 1.00000
321 -0.3919 1.00000
322 -0.3828 1.00000
323 -0.3487 1.00000
324 -0.3459 1.00000
325 -0.3254 1.00000
326 -0.3243 1.00000
327 -0.3177 1.00000
328 -0.3113 1.00001
329 -0.3006 1.00002
330 -0.2678 1.00074
331 -0.2648 1.00098
332 -0.2571 1.00193
333 -0.2539 1.00250
334 -0.2424 1.00595
335 -0.2349 1.00974
336 -0.2264 1.01568
337 -0.1414 0.55832
338 -0.1255 0.29604
339 -0.1228 0.25496
340 -0.1157 0.16157
341 -0.0691 -0.03256
342 -0.0633 -0.02794
343 -0.0561 -0.02130
344 -0.0535 -0.01903
345 -0.0507 -0.01663
346 -0.0482 -0.01456
347 -0.0219 -0.00248
348 -0.0195 -0.00203
349 0.1069 -0.00000
350 0.1275 -0.00000
351 0.1405 -0.00000
352 0.1596 -0.00000
353 0.1609 -0.00000
354 0.1940 -0.00000
355 0.1990 -0.00000
356 0.2119 -0.00000
357 0.3890 -0.00000
358 0.5239 -0.00000
359 0.5403 -0.00000
360 0.5409 -0.00000
361 0.6367 -0.00000
362 0.6623 -0.00000
363 0.7237 -0.00000
364 0.7292 -0.00000
365 0.7785 -0.00000
366 1.3045 0.00000
367 1.4622 0.00000
368 1.4864 0.00000
369 1.5063 0.00000
370 1.6419 0.00000
371 1.7235 0.00000
372 1.7762 0.00000
373 1.8449 0.00000
374 1.8491 0.00000
375 1.8984 0.00000
376 1.9885 0.00000
377 2.0382 0.00000
378 2.1709 0.00000
379 2.1746 0.00000
380 2.3517 0.00000
381 2.3612 0.00000
382 2.7783 0.00000
383 2.8476 0.00000
384 2.8610 0.00000
385 2.8782 0.00000
386 3.0206 0.00000
387 3.1322 0.00000
388 3.3641 0.00000
389 3.3989 0.00000
390 3.4026 0.00000
391 3.4455 0.00000
392 3.6056 0.00000
393 3.8696 0.00000
394 3.9052 0.00000
395 4.0481 0.00000
396 4.1073 0.00000
397 4.1652 0.00000
398 4.1749 0.00000
399 4.2887 0.00000
400 4.3450 0.00000
401 4.4000 0.00000
402 4.8148 0.00000
403 5.1247 0.00000
404 5.1313 0.00000
405 5.1661 0.00000
406 5.3100 0.00000
407 5.3464 0.00000
408 5.3912 0.00000
409 5.4860 0.00000
410 5.5189 0.00000
411 5.5567 0.00000
412 5.5854 0.00000
413 5.6332 0.00000
414 5.8080 0.00000
415 5.8253 0.00000
416 5.8649 0.00000
417 5.8965 0.00000
418 5.9377 0.00000
419 5.9547 0.00000
420 6.0092 0.00000
421 6.0483 0.00000
422 6.0579 0.00000
423 6.0661 0.00000
424 6.0760 0.00000
425 6.0820 0.00000
426 6.1377 0.00000
427 6.1732 0.00000
428 6.2953 0.00000
429 6.3622 0.00000
430 6.4511 0.00000
431 6.5209 0.00000
432 6.6175 0.00000
433 6.7073 0.00000
434 6.7617 0.00000
435 6.8067 0.00000
436 6.8322 0.00000
437 6.8452 0.00000
438 6.8581 0.00000
439 6.8717 0.00000
440 6.9022 0.00000
441 6.9391 0.00000
442 6.9513 0.00000
443 7.0038 0.00000
444 7.0346 0.00000
445 7.0818 0.00000
446 7.1259 0.00000
447 7.2600 0.00000
448 8.4167 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -26.5818 1.00000
2 -23.1593 1.00000
3 -21.2879 1.00000
4 -20.1682 1.00000
5 -11.0771 1.00000
6 -10.0838 1.00000
7 -9.4996 1.00000
8 -9.0314 1.00000
9 -9.0255 1.00000
10 -9.0202 1.00000
11 -8.6170 1.00000
12 -8.1586 1.00000
13 -7.6922 1.00000
14 -7.6859 1.00000
15 -7.6845 1.00000
16 -7.3285 1.00000
17 -7.3266 1.00000
18 -7.3238 1.00000
19 -6.8657 1.00000
20 -6.8574 1.00000
21 -6.8536 1.00000
22 -6.8482 1.00000
23 -6.8462 1.00000
24 -6.8449 1.00000
25 -6.5931 1.00000
26 -6.5820 1.00000
27 -6.5779 1.00000
28 -6.5617 1.00000
29 -6.5550 1.00000
30 -6.5521 1.00000
31 -6.5447 1.00000
32 -6.4967 1.00000
33 -6.4933 1.00000
34 -6.4892 1.00000
35 -6.4870 1.00000
36 -6.4842 1.00000
37 -6.4816 1.00000
38 -6.3563 1.00000
39 -6.3500 1.00000
40 -6.3457 1.00000
41 -6.3405 1.00000
42 -6.3382 1.00000
43 -6.3334 1.00000
44 -6.2923 1.00000
45 -6.2890 1.00000
46 -6.2834 1.00000
47 -6.0480 1.00000
48 -6.0467 1.00000
49 -6.0436 1.00000
50 -6.0425 1.00000
51 -6.0403 1.00000
52 -6.0382 1.00000
53 -5.9253 1.00000
54 -5.9177 1.00000
55 -5.9142 1.00000
56 -5.8714 1.00000
57 -5.8528 1.00000
58 -5.8515 1.00000
59 -5.8492 1.00000
60 -5.8460 1.00000
61 -5.8437 1.00000
62 -5.6345 1.00000
63 -5.5675 1.00000
64 -5.5622 1.00000
65 -5.5586 1.00000
66 -5.5492 1.00000
67 -5.5471 1.00000
68 -5.5441 1.00000
69 -5.5403 1.00000
70 -5.5346 1.00000
71 -5.5282 1.00000
72 -5.5087 1.00000
73 -5.5032 1.00000
74 -5.4833 1.00000
75 -5.4233 1.00000
76 -5.4124 1.00000
77 -5.4063 1.00000
78 -5.3980 1.00000
79 -5.3967 1.00000
80 -5.3925 1.00000
81 -5.2935 1.00000
82 -5.2828 1.00000
83 -5.2763 1.00000
84 -5.2102 1.00000
85 -5.1288 1.00000
86 -5.0600 1.00000
87 -5.0583 1.00000
88 -5.0358 1.00000
89 -4.9335 1.00000
90 -4.9325 1.00000
91 -4.9283 1.00000
92 -4.9247 1.00000
93 -4.9228 1.00000
94 -4.9095 1.00000
95 -4.9028 1.00000
96 -4.9011 1.00000
97 -4.8932 1.00000
98 -4.8895 1.00000
99 -4.8427 1.00000
100 -4.7823 1.00000
101 -4.7803 1.00000
102 -4.7774 1.00000
103 -4.6718 1.00000
104 -4.5950 1.00000
105 -4.5915 1.00000
106 -4.5788 1.00000
107 -4.5744 1.00000
108 -4.5705 1.00000
109 -4.5665 1.00000
110 -4.5497 1.00000
111 -4.4350 1.00000
112 -4.4323 1.00000
113 -4.4280 1.00000
114 -4.3204 1.00000
115 -4.3146 1.00000
116 -4.2968 1.00000
117 -4.2175 1.00000
118 -4.2132 1.00000
119 -4.2080 1.00000
120 -4.2032 1.00000
121 -4.1989 1.00000
122 -4.1960 1.00000
123 -4.1900 1.00000
124 -4.1881 1.00000
125 -4.1845 1.00000
126 -4.1807 1.00000
127 -4.1768 1.00000
128 -4.1605 1.00000
129 -3.9261 1.00000
130 -3.9133 1.00000
131 -3.9061 1.00000
132 -3.8994 1.00000
133 -3.8834 1.00000
134 -3.8742 1.00000
135 -3.8708 1.00000
136 -3.8695 1.00000
137 -3.8497 1.00000
138 -3.8195 1.00000
139 -3.8125 1.00000
140 -3.7557 1.00000
141 -3.7436 1.00000
142 -3.7397 1.00000
143 -3.7291 1.00000
144 -3.7229 1.00000
145 -3.7110 1.00000
146 -3.6851 1.00000
147 -3.6471 1.00000
148 -3.6338 1.00000
149 -3.6285 1.00000
150 -3.6238 1.00000
151 -3.6202 1.00000
152 -3.6145 1.00000
153 -3.6097 1.00000
154 -3.5919 1.00000
155 -3.5751 1.00000
156 -3.5627 1.00000
157 -3.5593 1.00000
158 -3.5505 1.00000
159 -3.5394 1.00000
160 -3.5234 1.00000
161 -3.5096 1.00000
162 -3.4826 1.00000
163 -3.4764 1.00000
164 -3.4490 1.00000
165 -3.4239 1.00000
166 -3.4202 1.00000
167 -3.3801 1.00000
168 -3.3446 1.00000
169 -3.3439 1.00000
170 -3.3410 1.00000
171 -3.3351 1.00000
172 -3.3285 1.00000
173 -3.3230 1.00000
174 -3.3203 1.00000
175 -3.3189 1.00000
176 -3.2976 1.00000
177 -3.2872 1.00000
178 -3.2810 1.00000
179 -3.2675 1.00000
180 -3.2519 1.00000
181 -3.2455 1.00000
182 -3.2346 1.00000
183 -3.1997 1.00000
184 -3.1912 1.00000
185 -3.1824 1.00000
186 -3.1667 1.00000
187 -3.1609 1.00000
188 -3.1456 1.00000
189 -3.1033 1.00000
190 -3.0890 1.00000
191 -3.0467 1.00000
192 -3.0189 1.00000
193 -3.0145 1.00000
194 -3.0110 1.00000
195 -2.9961 1.00000
196 -2.9344 1.00000
197 -2.9049 1.00000
198 -2.9020 1.00000
199 -2.8870 1.00000
200 -2.8826 1.00000
201 -2.8617 1.00000
202 -2.8383 1.00000
203 -2.8294 1.00000
204 -2.7804 1.00000
205 -2.7444 1.00000
206 -2.7165 1.00000
207 -2.7114 1.00000
208 -2.6979 1.00000
209 -2.6217 1.00000
210 -2.6036 1.00000
211 -2.5913 1.00000
212 -2.3557 1.00000
213 -2.3465 1.00000
214 -2.3313 1.00000
215 -2.2774 1.00000
216 -2.2615 1.00000
217 -2.2598 1.00000
218 -2.2540 1.00000
219 -2.2510 1.00000
220 -2.2497 1.00000
221 -2.2369 1.00000
222 -2.2185 1.00000
223 -2.2105 1.00000
224 -2.1901 1.00000
225 -2.1698 1.00000
226 -2.1598 1.00000
227 -2.1508 1.00000
228 -2.1324 1.00000
229 -2.1176 1.00000
230 -2.1045 1.00000
231 -2.1005 1.00000
232 -2.0959 1.00000
233 -2.0933 1.00000
234 -2.0791 1.00000
235 -2.0734 1.00000
236 -2.0554 1.00000
237 -2.0371 1.00000
238 -1.9910 1.00000
239 -1.9833 1.00000
240 -1.9772 1.00000
241 -1.9716 1.00000
242 -1.9641 1.00000
243 -1.9602 1.00000
244 -1.9408 1.00000
245 -1.9224 1.00000
246 -1.8831 1.00000
247 -1.8459 1.00000
248 -1.8383 1.00000
249 -1.8336 1.00000
250 -1.8270 1.00000
251 -1.8178 1.00000
252 -1.8085 1.00000
253 -1.8029 1.00000
254 -1.7966 1.00000
255 -1.7809 1.00000
256 -1.7764 1.00000
257 -1.7406 1.00000
258 -1.7362 1.00000
259 -1.7321 1.00000
260 -1.7079 1.00000
261 -1.5426 1.00000
262 -1.5075 1.00000
263 -1.4912 1.00000
264 -1.4125 1.00000
265 -1.3938 1.00000
266 -1.3824 1.00000
267 -1.3664 1.00000
268 -1.3319 1.00000
269 -1.3280 1.00000
270 -1.3262 1.00000
271 -1.3208 1.00000
272 -1.3076 1.00000
273 -1.3018 1.00000
274 -1.2251 1.00000
275 -1.2187 1.00000
276 -1.2082 1.00000
277 -1.1202 1.00000
278 -1.1188 1.00000
279 -1.1161 1.00000
280 -1.1126 1.00000
281 -1.1105 1.00000
282 -1.1091 1.00000
283 -1.0973 1.00000
284 -1.0840 1.00000
285 -1.0560 1.00000
286 -0.9903 1.00000
287 -0.9812 1.00000
288 -0.9640 1.00000
289 -0.9589 1.00000
290 -0.9562 1.00000
291 -0.9527 1.00000
292 -0.9471 1.00000
293 -0.9445 1.00000
294 -0.9374 1.00000
295 -0.9341 1.00000
296 -0.9294 1.00000
297 -0.9195 1.00000
298 -0.9147 1.00000
299 -0.9093 1.00000
300 -0.9024 1.00000
301 -0.8485 1.00000
302 -0.8362 1.00000
303 -0.7968 1.00000
304 -0.7497 1.00000
305 -0.6649 1.00000
306 -0.6585 1.00000
307 -0.6546 1.00000
308 -0.6458 1.00000
309 -0.6423 1.00000
310 -0.6314 1.00000
311 -0.5478 1.00000
312 -0.5432 1.00000
313 -0.5400 1.00000
314 -0.4707 1.00000
315 -0.4692 1.00000
316 -0.4668 1.00000
317 -0.4653 1.00000
318 -0.4565 1.00000
319 -0.4494 1.00000
320 -0.4357 1.00000
321 -0.4281 1.00000
322 -0.4215 1.00000
323 -0.3742 1.00000
324 -0.3675 1.00000
325 -0.3652 1.00000
326 -0.3617 1.00000
327 -0.3604 1.00000
328 -0.3586 1.00000
329 -0.3222 1.00000
330 -0.3179 1.00000
331 -0.3153 1.00000
332 -0.3081 1.00001
333 -0.3060 1.00001
334 -0.3050 1.00001
335 -0.3024 1.00002
336 -0.2980 1.00003
337 -0.2922 1.00006
338 -0.2886 1.00009
339 -0.2821 1.00018
340 -0.2709 1.00055
341 -0.2651 1.00095
342 -0.2453 1.00483
343 -0.2087 1.03127
344 -0.0291 -0.00431
345 -0.0229 -0.00268
346 -0.0184 -0.00185
347 -0.0155 -0.00145
348 -0.0096 -0.00085
349 -0.0051 -0.00056
350 0.0285 -0.00001
351 0.0318 -0.00001
352 0.0342 -0.00001
353 0.3150 -0.00000
354 0.3166 -0.00000
355 0.3250 -0.00000
356 0.3274 -0.00000
357 0.3309 -0.00000
358 0.3335 -0.00000
359 0.5427 -0.00000
360 0.5483 -0.00000
361 0.5534 -0.00000
362 0.5573 -0.00000
363 0.5595 -0.00000
364 0.5629 -0.00000
365 0.6537 -0.00000
366 0.6816 -0.00000
367 0.7051 -0.00000
368 1.0354 -0.00000
369 1.1079 -0.00000
370 1.1711 -0.00000
371 1.5098 0.00000
372 1.5919 0.00000
373 1.5976 0.00000
374 1.6026 0.00000
375 1.6201 0.00000
376 1.6760 0.00000
377 1.8985 0.00000
378 2.5568 0.00000
379 2.6590 0.00000
380 2.6883 0.00000
381 2.7631 0.00000
382 2.7840 0.00000
383 2.8483 0.00000
384 3.1606 0.00000
385 3.1690 0.00000
386 3.1756 0.00000
387 3.5194 0.00000
388 3.6440 0.00000
389 3.6523 0.00000
390 3.6792 0.00000
391 3.8577 0.00000
392 3.8792 0.00000
393 3.8866 0.00000
394 3.9004 0.00000
395 3.9395 0.00000
396 4.0506 0.00000
397 4.1155 0.00000
398 4.1388 0.00000
399 4.2082 0.00000
400 4.5145 0.00000
401 4.5288 0.00000
402 4.5462 0.00000
403 4.7717 0.00000
404 4.8166 0.00000
405 4.8238 0.00000
406 4.9434 0.00000
407 5.0761 0.00000
408 5.3475 0.00000
409 5.3960 0.00000
410 5.4434 0.00000
411 5.4826 0.00000
412 5.5751 0.00000
413 5.6164 0.00000
414 5.7858 0.00000
415 5.7978 0.00000
416 5.8820 0.00000
417 5.9194 0.00000
418 5.9499 0.00000
419 5.9635 0.00000
420 6.0558 0.00000
421 6.0853 0.00000
422 6.1142 0.00000
423 6.1334 0.00000
424 6.1689 0.00000
425 6.2674 0.00000
426 6.4200 0.00000
427 6.4473 0.00000
428 6.5104 0.00000
429 6.5322 0.00000
430 6.5368 0.00000
431 6.5553 0.00000
432 6.5821 0.00000
433 6.6126 0.00000
434 6.6600 0.00000
435 6.6902 0.00000
436 6.7205 0.00000
437 6.7428 0.00000
438 6.7795 0.00000
439 7.0179 0.00000
440 7.0618 0.00000
441 7.0823 0.00000
442 7.1334 0.00000
443 7.2022 0.00000
444 7.2489 0.00000
445 7.4072 0.00000
446 7.4291 0.00000
447 7.5998 0.00000
448 7.8225 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
-6.662 0.000 0.000 -0.012 -0.000 -6.760 0.000 0.000
0.000 -6.543 -0.001 0.000 -0.010 0.000 -6.644 -0.001
0.000 -0.001 -6.536 0.000 0.000 0.000 -0.001 -6.637
-0.012 0.000 0.000 -6.545 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.662 -0.000 -0.010 0.000
-6.760 0.000 0.000 -0.012 -0.000 -6.842 0.000 0.000
0.000 -6.644 -0.001 0.000 -0.010 0.000 -6.729 -0.001
0.000 -0.001 -6.637 0.000 0.000 0.000 -0.001 -6.722
-0.012 0.000 0.000 -6.646 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.760 -0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.002 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
pseudopotential strength for first ion, spin component: 2
-6.662 0.000 0.000 -0.012 -0.000 -6.760 0.000 0.000
0.000 -6.543 -0.001 0.000 -0.010 0.000 -6.644 -0.001
0.000 -0.001 -6.536 0.000 0.000 0.000 -0.001 -6.637
-0.012 0.000 0.000 -6.545 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.662 -0.000 -0.010 0.000
-6.760 0.000 0.000 -0.012 -0.000 -6.842 0.000 0.000
0.000 -6.644 -0.001 0.000 -0.010 0.000 -6.729 -0.001
0.000 -0.001 -6.637 0.000 0.000 0.000 -0.001 -6.722
-0.012 0.000 0.000 -6.646 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.760 -0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.002 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
3.142 -0.001 0.004 -0.229 -0.002 -2.111 0.001 -0.002 0.049 0.001 0.000 0.000 0.000 -0.000 -0.051 0.000
-0.001 4.055 -0.018 0.002 -0.221 0.001 -2.234 0.008 -0.000 0.053 -0.011 0.003 -0.264 -0.001 -0.001 0.015
0.004 -0.018 4.325 0.006 -0.013 -0.002 0.008 -2.748 -0.004 0.009 0.862 -0.143 -0.001 -0.324 -0.000 0.000
-0.229 0.002 0.006 4.013 0.002 0.057 -0.000 -0.004 -2.212 -0.000 0.004 -0.001 -0.000 0.000 -0.265 0.000
-0.002 -0.221 -0.013 0.002 3.143 0.001 0.044 0.009 -0.000 -2.114 -0.006 0.001 -0.050 0.001 0.001 0.003
-2.111 0.001 -0.002 0.057 0.001 2.710 -0.001 0.001 0.072 -0.001 -0.001 0.000 -0.000 0.000 0.050 0.000
0.001 -2.234 0.008 -0.000 0.044 -0.001 2.248 -0.001 -0.001 0.074 0.008 -0.001 0.249 0.002 0.000 -0.017
-0.002 0.008 -2.748 -0.004 0.009 0.001 -0.001 2.944 0.002 -0.007 -0.750 0.100 0.001 0.378 0.000 0.000
0.049 -0.000 -0.004 -2.212 -0.000 0.072 -0.001 0.002 2.239 -0.001 -0.003 0.001 0.000 -0.000 0.251 -0.000
0.001 0.053 0.009 -0.000 -2.114 -0.001 0.074 -0.007 -0.001 2.715 0.005 -0.000 0.049 -0.000 -0.001 -0.003
0.000 -0.011 0.862 0.004 -0.006 -0.001 0.008 -0.750 -0.003 0.005 2.316 -0.469 0.002 0.188 -0.001 -0.000
0.000 0.003 -0.143 -0.001 0.001 0.000 -0.001 0.100 0.001 -0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.264 -0.001 -0.000 -0.050 -0.000 0.249 0.001 0.000 0.049 0.002 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.324 0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000
-0.051 -0.001 -0.000 -0.265 0.001 0.050 0.000 0.000 0.251 -0.001 -0.001 0.000 -0.000 -0.000 0.280 0.000
0.000 0.015 0.000 0.000 0.003 0.000 -0.017 0.000 -0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001
-0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 -0.000
0.003 0.000 0.000 0.015 -0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.75907
E6 (eV) : -19.9744
E8 (eV) : -17.7847
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389341.32810388527.18106************ -493.94113 -210.91657 -47.53782
Hartree399552.58232399025.83337************ -282.42142 -198.20281 22.74354
E(xc) -2993.73592 -2994.13108 -3012.01034 -0.67023 -0.13957 -0.22666
Local ************************806759.37143 745.53418 412.39818 7.57713
n-local 313.22244 299.11947 233.56809 -2.20249 3.51958 1.82466
augment 3337.14783 3338.91624 3450.48510 0.70935 -1.37270 0.13689
Kinetic 9877.40899 9887.38935 10172.60324 24.96165 -5.90323 10.77859
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71065 -39.63780 -26.55401 0.02124 0.01756 0.01453
-------------------------------------------------------------------------------------
Total -33.28309 -59.44581 14.48285 -8.00885 -0.59956 -4.68914
in kB -17.24254 -30.79632 7.50294 -4.14904 -0.31060 -2.42924
external pressure = -13.51 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.466E+00 0.332E+00 0.287E+04 0.455E+00 -.294E+00 -.287E+04 0.163E-01 -.416E-01 -.102E+01 -.221E-03 0.333E-03 -.387E-02
0.432E+00 -.391E+00 0.288E+04 -.416E+00 0.392E+00 -.287E+04 -.100E-01 -.289E-02 -.978E+00 -.434E-03 0.146E-02 -.308E-02
0.499E+00 -.357E+00 0.287E+04 -.463E+00 0.370E+00 -.287E+04 -.368E-01 -.170E-01 -.103E+01 -.138E-02 -.857E-04 -.311E-02
0.146E+01 -.135E+01 0.287E+04 -.145E+01 0.136E+01 -.287E+04 -.147E-01 -.778E-02 -.102E+01 -.174E-03 0.150E-03 -.287E-02
0.727E+00 0.162E+01 0.287E+04 -.743E+00 -.159E+01 -.287E+04 0.198E-01 -.301E-01 -.106E+01 0.942E-03 -.108E-02 -.337E-02
0.777E+00 0.138E+01 0.287E+04 -.766E+00 -.135E+01 -.287E+04 -.130E-01 -.322E-01 -.109E+01 -.520E-04 -.668E-03 -.300E-02
-.348E+00 0.219E+01 0.287E+04 0.363E+00 -.215E+01 -.287E+04 -.133E-01 -.433E-01 -.106E+01 -.121E-02 -.102E-02 -.332E-02
0.153E+01 0.246E+00 0.287E+04 -.152E+01 -.262E+00 -.287E+04 -.144E-01 0.149E-01 -.104E+01 0.852E-03 -.603E-04 -.251E-02
-.415E+00 -.181E+01 0.287E+04 0.410E+00 0.181E+01 -.286E+04 0.824E-02 -.704E-02 -.102E+01 0.447E-03 0.312E-03 -.299E-02
-.431E+00 -.115E+01 0.288E+04 0.397E+00 0.117E+01 -.287E+04 0.364E-01 -.191E-01 -.103E+01 0.135E-02 -.111E-03 -.323E-02
-.163E+01 -.837E+00 0.287E+04 0.161E+01 0.831E+00 -.287E+04 0.288E-01 0.540E-02 -.991E+00 0.163E-03 0.157E-02 -.315E-02
0.288E+00 -.145E+01 0.288E+04 -.290E+00 0.148E+01 -.288E+04 0.243E-02 -.316E-01 -.103E+01 0.250E-03 -.463E-03 -.262E-02
-.148E+01 0.949E+00 0.287E+04 0.147E+01 -.956E+00 -.287E+04 0.309E-02 0.952E-02 -.106E+01 -.777E-03 0.301E-03 -.256E-02
-.749E+00 0.109E+01 0.288E+04 0.759E+00 -.107E+01 -.287E+04 -.143E-01 -.179E-01 -.105E+01 -.895E-03 -.707E-03 -.228E-02
-.802E+00 0.504E+00 0.287E+04 0.802E+00 -.512E+00 -.287E+04 0.403E-02 0.975E-02 -.100E+01 -.251E-04 0.907E-03 -.215E-02
0.492E+00 0.542E+00 0.288E+04 -.498E+00 -.525E+00 -.288E+04 0.964E-02 -.148E-01 -.106E+01 0.116E-02 -.829E-03 -.228E-02
0.279E+00 -.201E+01 0.106E+04 -.289E+00 0.203E+01 -.106E+04 0.109E-01 -.223E-01 -.362E+00 0.881E-03 0.103E-02 -.963E-02
-.170E+01 0.353E+00 0.107E+04 0.169E+01 -.311E+00 -.107E+04 -.774E-02 -.382E-01 -.429E+00 -.309E-03 -.114E-02 -.951E-02
-.232E+01 -.268E+01 0.107E+04 0.233E+01 0.271E+01 -.107E+04 -.178E-01 -.346E-01 -.358E+00 -.132E-02 0.968E-03 -.943E-02
0.303E+01 0.472E+00 0.108E+04 -.303E+01 -.430E+00 -.108E+04 0.733E-02 -.348E-01 -.305E+00 0.226E-02 -.130E-02 -.940E-02
-.136E+00 0.129E+01 0.106E+04 0.136E+00 -.130E+01 -.106E+04 -.511E-02 0.431E-02 -.372E+00 -.165E-03 0.252E-02 -.938E-02
0.248E+01 0.376E+01 0.107E+04 -.243E+01 -.377E+01 -.107E+04 -.493E-01 0.485E-02 -.394E+00 0.124E-02 0.191E-03 -.913E-02
0.460E+00 -.145E+01 0.107E+04 -.432E+00 0.144E+01 -.107E+04 -.339E-01 -.179E-01 -.350E+00 0.830E-04 0.102E-02 -.947E-02
0.106E+01 0.241E+01 0.106E+04 -.101E+01 -.241E+01 -.106E+04 -.548E-01 0.561E-02 -.432E+00 0.118E-02 -.106E-02 -.942E-02
-.318E+01 0.241E+00 0.107E+04 0.316E+01 -.191E+00 -.107E+04 0.141E-01 -.319E-01 -.392E+00 -.220E-02 -.112E-02 -.917E-02
-.485E+00 -.549E+01 0.107E+04 0.484E+00 0.549E+01 -.107E+04 0.987E-02 -.138E-02 -.332E+00 -.801E-03 -.333E-03 -.943E-02
0.180E+01 0.696E+00 0.108E+04 -.179E+01 -.695E+00 -.108E+04 -.384E-02 0.148E-01 -.301E+00 0.238E-03 -.131E-02 -.903E-02
0.236E+01 -.469E+01 0.107E+04 -.236E+01 0.469E+01 -.107E+04 0.875E-02 -.418E-02 -.347E+00 0.125E-02 -.328E-03 -.958E-02
-.261E+01 0.372E+01 0.106E+04 0.260E+01 -.372E+01 -.106E+04 0.106E-01 0.600E-02 -.396E+00 -.129E-02 -.768E-03 -.943E-02
-.277E+00 0.492E+00 0.106E+04 0.253E+00 -.514E+00 -.106E+04 0.319E-01 0.224E-01 -.417E+00 -.122E-03 0.137E-02 -.957E-02
-.543E+00 0.525E+01 0.107E+04 0.499E+00 -.526E+01 -.107E+04 0.396E-01 0.233E-02 -.413E+00 -.112E-02 0.412E-03 -.907E-02
0.950E-01 -.226E+01 0.105E+04 -.908E-01 0.217E+01 -.105E+04 -.256E-03 0.842E-01 -.500E+00 0.208E-03 -.136E-03 -.968E-02
0.982E+01 0.168E+02 -.745E+03 -.977E+01 -.168E+02 0.745E+03 -.773E-01 -.226E-03 0.241E+00 0.290E-03 -.194E-03 -.102E-01
0.141E+02 -.479E+01 -.732E+03 -.141E+02 0.478E+01 0.732E+03 0.378E-01 0.128E-01 0.376E+00 0.170E-02 -.131E-02 -.985E-02
0.804E+01 0.904E+01 -.762E+03 -.810E+01 -.903E+01 0.762E+03 0.763E-01 0.372E-02 0.409E+00 0.191E-02 -.890E-03 -.994E-02
0.183E+01 -.394E+01 -.764E+03 -.186E+01 0.391E+01 0.763E+03 0.224E-01 0.348E-01 0.415E+00 0.958E-03 -.610E-03 -.914E-02
0.291E+01 0.135E+02 -.778E+03 -.288E+01 -.135E+02 0.778E+03 -.238E-01 0.676E-02 0.351E+00 -.621E-03 0.185E-02 -.985E-02
-.440E+01 -.602E+01 -.780E+03 0.439E+01 0.601E+01 0.780E+03 0.807E-02 0.127E-01 0.396E+00 -.401E-03 0.174E-02 -.908E-02
0.231E+01 0.553E+01 -.780E+03 -.231E+01 -.554E+01 0.780E+03 -.373E-02 0.999E-02 0.385E+00 0.500E-03 0.146E-02 -.996E-02
0.692E+01 -.558E+01 -.773E+03 -.691E+01 0.564E+01 0.772E+03 -.222E-01 -.802E-01 0.397E+00 0.720E-03 0.868E-03 -.949E-02
-.154E+02 -.731E+01 -.746E+03 0.154E+02 0.725E+01 0.745E+03 -.375E-01 0.547E-01 0.354E+00 -.173E-02 -.560E-03 -.891E-02
-.741E+01 0.139E+02 -.742E+03 0.751E+01 -.140E+02 0.742E+03 -.113E+00 0.270E-01 0.457E+00 -.187E-02 -.371E-03 -.967E-02
-.137E+01 -.746E+01 -.719E+03 0.133E+01 0.744E+01 0.719E+03 0.411E-01 -.366E-02 0.303E+00 -.931E-03 -.121E-02 -.964E-02
-.951E+01 0.546E+01 -.771E+03 0.948E+01 -.552E+01 0.771E+03 0.383E-02 0.864E-01 0.364E+00 -.332E-03 -.116E-02 -.926E-02
-.646E+01 -.157E+02 -.755E+03 0.646E+01 0.158E+02 0.754E+03 0.105E-01 -.130E+00 0.440E+00 -.787E-03 0.484E-03 -.940E-02
-.203E+01 -.120E+01 -.786E+03 0.200E+01 0.122E+01 0.786E+03 0.278E-01 -.226E-01 0.369E+00 0.540E-03 -.841E-04 -.973E-02
0.424E+01 -.186E+02 -.775E+03 -.425E+01 0.185E+02 0.775E+03 -.195E-02 0.975E-01 0.176E+00 0.471E-03 -.391E-03 -.969E-02
-.305E+01 0.629E+01 -.783E+03 0.305E+01 -.628E+01 0.783E+03 -.171E-01 -.660E-02 0.350E+00 -.416E-03 0.374E-03 -.970E-02
0.124E+02 0.591E+02 -.243E+04 -.124E+02 -.595E+02 0.243E+04 -.882E-02 0.450E+00 0.128E+01 -.571E-03 -.261E-03 -.407E-02
0.252E+02 0.562E+02 -.261E+04 -.252E+02 -.564E+02 0.260E+04 0.119E-01 0.203E+00 0.916E+00 0.155E-03 0.821E-03 -.411E-02
0.657E+02 0.541E+02 -.250E+04 -.662E+02 -.549E+02 0.250E+04 0.547E+00 0.802E+00 0.208E+01 0.123E-02 -.511E-03 -.401E-02
-.967E+01 0.642E+02 -.258E+04 0.968E+01 -.643E+02 0.258E+04 -.185E-01 0.161E+00 0.810E+00 -.723E-03 0.561E-03 -.360E-02
0.244E+02 -.786E+02 -.246E+04 -.241E+02 0.794E+02 0.245E+04 -.310E+00 -.861E+00 0.236E+01 0.539E-03 -.809E-03 -.355E-02
0.129E+02 -.245E+02 -.262E+04 -.130E+02 0.246E+02 0.262E+04 0.639E-01 -.845E-01 0.857E+00 0.265E-03 0.233E-03 -.308E-02
0.504E+02 -.257E+02 -.257E+04 -.507E+02 0.259E+02 0.257E+04 0.373E+00 -.218E+00 0.118E+01 0.926E-03 -.212E-03 -.293E-02
0.769E+01 0.648E+01 -.264E+04 -.771E+01 -.646E+01 0.264E+04 0.222E-01 -.230E-01 0.942E+00 -.140E-03 0.114E-02 -.301E-02
0.104E+02 0.153E+02 -.264E+04 -.104E+02 -.155E+02 0.264E+04 0.497E-01 0.117E+00 0.932E+00 0.663E-03 -.315E-04 -.365E-02
-.436E+01 0.122E+02 -.262E+04 0.426E+01 -.122E+02 0.261E+04 0.101E+00 0.166E-01 0.952E+00 0.472E-03 -.690E-03 -.288E-02
-.265E+02 0.186E+02 -.263E+04 0.265E+02 -.186E+02 0.263E+04 0.165E-02 0.524E-01 0.904E+00 -.946E-04 -.229E-03 -.321E-02
-.746E+02 0.255E+02 -.252E+04 0.747E+02 -.256E+02 0.252E+04 -.257E+00 0.694E-01 0.645E+00 -.113E-02 -.424E-03 -.300E-02
-.145E+02 -.258E+02 -.263E+04 0.145E+02 0.259E+02 0.263E+04 -.403E-01 -.553E-01 0.974E+00 -.239E-03 0.749E-03 -.316E-02
-.423E+02 -.785E+02 -.246E+04 0.426E+02 0.787E+02 0.246E+04 -.365E+00 -.178E+00 0.105E+01 -.945E-03 -.397E-03 -.322E-02
-.570E+01 -.535E+02 -.262E+04 0.575E+01 0.537E+02 0.262E+04 -.578E-01 -.181E+00 0.978E+00 0.114E-03 -.123E-03 -.326E-02
-.393E+02 -.292E+02 -.261E+04 0.393E+02 0.292E+02 0.261E+04 -.279E-01 -.457E-01 0.984E+00 -.529E-03 0.185E-03 -.244E-02
-.150E+02 0.393E+02 -.248E+03 0.152E+02 -.388E+02 0.248E+03 0.160E+00 0.123E+00 0.172E+01 -.478E-04 0.225E-04 0.143E-03
-.423E+02 -.249E+02 -.204E+03 0.544E+02 0.289E+02 0.166E+03 -.459E+01 -.139E+01 0.158E+02 -.540E-04 -.360E-04 0.957E-04
-.324E+02 0.446E+02 -.317E+03 0.420E+02 -.504E+02 0.321E+03 -.755E+01 0.516E+01 -.349E+01 0.569E-04 -.278E-04 0.121E-03
0.259E+02 -.968E+02 -.334E+03 -.266E+02 0.108E+03 0.339E+03 0.822E+00 -.923E+01 -.333E+01 0.338E-04 -.107E-04 0.156E-03
-.681E+02 -.170E+03 -.172E+04 0.484E+02 0.170E+03 0.177E+04 0.118E+02 -.261E+01 -.293E+02 -.217E-03 -.176E-03 0.665E-03
0.170E+03 -.760E+01 -.181E+04 -.202E+03 -.125E+02 0.178E+04 0.293E+02 0.189E+02 0.258E+02 0.292E-03 -.214E-03 0.619E-03
-.260E+03 0.256E+03 -.163E+04 0.298E+03 -.281E+03 0.162E+04 -.373E+02 0.205E+02 0.226E+01 -.157E-03 0.127E-03 0.112E-02
0.329E+03 -.282E+02 -.167E+04 -.416E+03 0.468E+02 0.167E+04 0.627E+02 -.166E+02 -.452E+01 0.419E-04 -.298E-04 0.120E-02
-.177E+03 -.177E+02 -.176E+04 0.179E+03 0.266E+02 0.178E+04 0.205E+02 -.682E+01 -.152E+02 -.719E-04 -.413E-04 0.130E-02
-----------------------------------------------------------------------------------------------
-.759E+02 -.810E+01 0.955E+01 -.142E-12 0.213E-12 -.243E-10 0.759E+02 0.810E+01 -.915E+01 -.132E-03 -.371E-03 -.398E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00054 6.36632 0.02096 0.004998 -0.003016 -0.002197
9.61737 8.76691 0.01599 0.005350 -0.000480 0.002641
8.23185 6.36728 0.02378 -0.002123 -0.004982 -0.024910
6.84386 8.76703 0.02981 -0.001080 -0.000082 -0.012357
12.38503 3.96475 0.02196 0.005022 -0.000555 -0.009058
11.00272 1.56225 0.03132 -0.001526 -0.000376 -0.000752
9.61718 3.96493 0.02561 0.000676 -0.004032 -0.013522
2.68774 1.56432 0.01996 -0.000189 -0.001224 0.002690
15.15897 8.76663 0.03371 0.003610 -0.000952 -0.004386
13.77073 6.36796 0.01805 0.003934 -0.002501 -0.007422
12.38590 8.76621 0.02291 0.004197 0.000207 0.005117
5.45815 6.36721 0.01971 0.000401 -0.006138 -0.012850
8.23010 1.56239 0.02765 -0.000752 0.002831 0.000227
6.84653 3.96362 0.02274 -0.004674 -0.000329 -0.009877
5.45895 1.56302 0.02580 0.003722 0.002182 -0.007282
4.07208 3.96394 0.01755 0.004808 0.001760 -0.015448
12.38635 7.16120 2.31814 0.001026 -0.001526 0.002218
11.00252 4.75702 2.32006 -0.017915 0.002729 0.007694
9.61778 7.16384 2.31600 -0.009995 -0.000084 -0.007317
13.77104 4.75941 2.30596 0.014300 0.005591 0.016675
11.00265 9.56054 2.32335 -0.005472 -0.006555 0.010181
4.07537 2.36018 2.31845 -0.002125 -0.000440 -0.008653
8.23404 9.56490 2.31554 -0.005369 -0.023001 0.033498
12.39030 2.35530 2.32127 0.005286 0.003494 0.000468
8.23151 4.75915 2.31544 -0.004127 0.017543 -0.012116
6.84193 7.16030 2.31717 0.008559 0.002362 -0.000284
5.45774 4.75715 2.30708 0.003758 0.014791 0.027980
15.15897 7.15892 2.31913 0.006904 -0.003663 0.006404
9.61831 2.35420 2.32322 0.002901 -0.000100 -0.000471
13.77163 9.55987 2.32789 0.007495 0.001678 -0.000112
6.84520 2.35832 2.32288 -0.006118 -0.005485 -0.007660
16.54577 9.55354 2.33730 0.004164 -0.012130 0.005551
5.46152 3.15009 4.57524 -0.032614 -0.001766 -0.066340
4.06624 5.55029 4.55422 0.018065 0.001503 -0.001774
2.67816 3.14952 4.56951 0.024021 0.006478 -0.003464
12.38206 5.54931 4.57010 0.000010 0.001884 -0.023032
6.84517 0.75459 4.58850 0.004299 0.001985 -0.021950
11.00051 7.95532 4.58322 0.004015 0.002118 -0.021315
4.07142 0.75748 4.58303 -0.000147 -0.000120 -0.020024
13.77279 7.96153 4.57867 -0.005536 -0.014529 -0.013144
9.62076 5.55162 4.56987 -0.013668 0.002620 -0.013775
8.24155 3.14844 4.57249 -0.017458 0.018457 0.004124
6.84339 5.55466 4.55861 0.000703 -0.022573 0.022166
11.00404 3.14262 4.58252 -0.020750 0.026170 -0.018972
8.22910 7.97054 4.56616 0.006592 -0.038236 -0.007984
1.29774 0.75270 4.58917 0.001224 -0.007533 -0.020609
5.45807 7.94736 4.59836 -0.005160 -0.006639 -0.022041
9.61836 0.74962 4.59373 -0.009032 0.001140 -0.021998
6.84615 3.93238 6.84097 0.046266 -0.003828 0.095548
5.45252 1.53879 6.88577 0.007536 0.024223 -0.007861
4.04480 3.93278 6.83499 0.053423 -0.004110 -0.008018
8.22987 1.54206 6.88870 -0.003839 0.061249 0.093645
5.45304 6.34374 6.85793 0.023222 -0.033486 -0.022056
15.15157 8.75126 6.89496 0.004793 -0.006440 -0.000975
13.75182 6.35539 6.84026 0.004356 -0.003419 0.020673
12.38292 8.75211 6.88798 -0.004649 0.001763 -0.009086
2.67678 1.54241 6.88536 0.004241 -0.001758 -0.011868
12.37641 3.94686 6.87888 0.007891 0.001002 -0.015378
10.99741 1.54561 6.89664 0.004621 -0.005246 -0.026172
9.62704 3.94661 6.87546 -0.145890 -0.042548 0.193844
9.61508 8.75538 6.88348 0.001876 -0.008160 -0.014411
8.24553 6.36928 6.82747 -0.065921 0.076410 -0.186406
6.84501 8.75527 6.89057 -0.009471 -0.014418 -0.015949
10.99990 6.35283 6.88269 -0.008150 -0.004589 -0.038027
8.35780 3.53481 9.42815 0.323322 0.605574 2.074793
8.08242 5.31613 8.87244 7.463819 2.655652 -21.947198
5.50508 4.85536 9.58059 2.096005 -0.707773 1.033587
4.72623 6.18773 9.56552 0.098440 2.275929 1.191017
7.85863 5.24659 9.60255 -7.922290 -2.193737 21.472803
4.77772 5.32307 9.23353 -2.298613 -1.206117 -2.206090
8.60541 3.49172 10.76514 1.647240 -5.534214 -4.343142
6.43486 4.57699 11.35678 -23.895168 2.010266 -1.221984
7.64528 4.35888 11.37114 22.582729 2.109301 4.184175
-----------------------------------------------------------------------------------
total drift: -0.000138 -0.000121 0.006188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -447.0782476205 eV
energy without entropy= -447.0766552537 energy(sigma->0) = -447.07771683
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.196 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.199 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.199 7.837
49 0.373 0.215 7.214 7.802
50 0.375 0.214 7.205 7.794
51 0.369 0.213 7.211 7.792
52 0.375 0.216 7.202 7.793
53 0.361 0.215 7.206 7.782
54 0.374 0.213 7.206 7.794
55 0.377 0.215 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.376 0.215 7.202 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.376 0.218 7.203 7.797
61 0.376 0.215 7.202 7.793
62 0.378 0.219 7.214 7.812
63 0.374 0.213 7.206 7.792
64 0.375 0.215 7.203 7.793
65 0.715 0.266 0.121 1.101
66 1.467 1.158 0.555 3.180
67 1.224 0.721 0.397 2.342
68 1.236 0.706 0.396 2.338
69 0.147 0.667 0.000 0.814
70 0.145 0.652 0.000 0.797
71 0.155 0.633 0.000 0.788
72 0.154 0.669 0.000 0.823
73 0.516 0.748 0.197 1.461
--------------------------------------------------
tot 29.44 21.82 462.51 513.77
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): 6234.110
User time (sec): 5010.036
System time (sec): 1224.074
Elapsed time (sec): 6238.939
Maximum memory used (kb): 216608.
Average memory used (kb): N/A
Minor page faults: 148465
Major page faults: 0
Voluntary context switches: 3439