iterations/neb1_max2_image01_iter38_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 2024.09.30 16:02:28
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 18 2.80
17 2.80
2 0.411 0.913 0.000- 15 2.77 11 2.77 1 2.77 3 2.77 8 2.77 4 2.77 19 2.80 23 2.80
21 2.81
3 0.411 0.663 0.000- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 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 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 25 2.79 27 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 28 2.77 21 2.77 30 2.77 18 2.77
20 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 29 2.77 44 2.77 25 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78
18 2.78 1 2.79 2 2.80 3 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 30 2.77 23 2.77 39 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 20 2.77 24 2.77 23 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.77 39 2.78 46 2.78
26 2.78 8 2.79 2 2.80 4 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 27 2.77 18 2.77 29 2.77 26 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 25 2.77 19 2.77
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 47 2.77 17 2.77 40 2.77 26 2.77 27 2.77 30 2.77
32 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 48 2.77 17 2.77 31 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 33 2.77 30 2.77 21 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 46 2.77 26 2.77 29 2.77 28 2.77 30 2.77 23 2.77
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.75 42 2.77 43 2.77 37 2.77 22 2.77 31 2.77 34 2.77 39 2.77
35 2.78 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 39 2.76 34 2.77 24 2.77 44 2.77 46 2.77 36 2.77 33 2.78
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 38 2.77 30 2.77 39 2.77 42 2.77 21 2.77 48 2.77
31 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 40 2.77 45 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.76 22 2.77 37 2.77 21 2.77 46 2.77 38 2.77 33 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 19 2.76 36 2.76 25 2.76 38 2.77 43 2.77 42 2.78
44 2.78 60 2.79 45 2.79 64 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.75 48 2.77 33 2.77 37 2.77 25 2.77 44 2.77 41 2.78
43 2.78 49 2.79 60 2.79 52 2.82
43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78
45 2.78 53 2.79 62 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 60 2.77 35 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 24 2.77 35 2.77 39 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.80
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.77 28 2.77 45 2.77 46 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 44 2.77 42 2.77 32 2.77 47 2.77 40 2.77 30 2.77 46 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.412 0.235- 66 2.71 33 2.75 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79 51 2.79
62 2.80
54 0.911 0.912 0.237- 53 2.76 52 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 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 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 57 2.77 55 2.78 35 2.80 44 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.22 61 2.73 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.80
60 2.81 49 2.82
63 0.161 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.76 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.536 0.411 0.320- 69 0.98 66 1.53
66 0.451 0.561 0.302- 69 1.00 65 1.53 62 2.22 49 2.71
67 0.250 0.506 0.327- 70 0.98 68 1.54
68 0.104 0.635 0.326- 70 0.98 67 1.54
69 0.439 0.483 0.313- 65 0.98 66 1.00
70 0.152 0.534 0.322- 68 0.98 67 0.98
71 0.599 0.378 0.385-
72 0.339 0.509 0.398-
73 0.477 0.406 0.413-
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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660976800 0.663053280 0.000580290
0.411119380 0.913028290 0.000461480
0.411059400 0.663108760 0.000422810
0.160858970 0.913135490 0.000650080
0.911088650 0.412848670 0.000614430
0.911327600 0.162684370 0.000936690
0.661230490 0.412822530 0.000568280
0.161158160 0.163148730 0.000771740
0.910969080 0.913014860 0.000817930
0.910700290 0.663140930 0.000484750
0.661021510 0.912848550 0.000717720
0.160859860 0.663094530 0.000359190
0.661211600 0.162604370 0.000810050
0.411213280 0.412760380 0.000474530
0.411143050 0.162804470 0.000941490
0.161084220 0.412824910 0.000583390
0.744595610 0.745915550 0.079733440
0.744999630 0.495722520 0.079500560
0.494653590 0.746309970 0.079449000
0.994747540 0.495937770 0.079486810
0.494754550 0.995944340 0.079894400
0.245126230 0.246539340 0.080141310
0.244629350 0.996709140 0.079516450
0.995324870 0.246046170 0.079922090
0.494796280 0.495859100 0.079240550
0.244511690 0.746063230 0.079256380
0.244771830 0.495830560 0.079315320
0.994569990 0.745800730 0.079502930
0.744890440 0.245674830 0.079709790
0.744506390 0.995920330 0.079954190
0.494612440 0.246080980 0.079860540
0.994803550 0.995815100 0.080036790
0.328831870 0.329422830 0.157960140
0.077931580 0.578833380 0.156734570
0.078664220 0.328997580 0.157770060
0.828179130 0.578507690 0.157198960
0.578063810 0.079098000 0.157824700
0.578013620 0.829302380 0.157523850
0.327989240 0.079565320 0.157710380
0.827900200 0.829615430 0.157397810
0.578888310 0.578932340 0.156712480
0.578838450 0.328630660 0.157011280
0.328515730 0.579248630 0.156338630
0.829486180 0.327894110 0.157173930
0.327017820 0.831158790 0.156578210
0.078129280 0.079420080 0.157734760
0.077930020 0.829546350 0.157232720
0.828282850 0.079059350 0.157768930
0.411562660 0.411979060 0.235425890
0.411704680 0.161135250 0.237092060
0.159578250 0.412773600 0.236309290
0.662071420 0.161696390 0.236788750
0.160672690 0.664138700 0.234553100
0.911107810 0.912493850 0.236982250
0.909687630 0.663238920 0.235618150
0.661259210 0.912495660 0.236951340
0.161413450 0.161826620 0.237035110
0.911177900 0.412155200 0.236629230
0.911702750 0.161888850 0.237011380
0.664177220 0.411856220 0.235213530
0.411360850 0.912960160 0.236672390
0.411910570 0.666411780 0.233983790
0.161472790 0.912914160 0.236669660
0.661615310 0.662571850 0.236536890
0.535534390 0.411132000 0.319596580
0.451439070 0.561068100 0.301691590
0.250203260 0.505537250 0.327100060
0.103682370 0.635323370 0.325980280
0.439444570 0.482819560 0.313357660
0.152111970 0.534344340 0.322116480
0.598598480 0.378029990 0.384510590
0.339228260 0.509023500 0.397860540
0.477467930 0.406179350 0.412708010
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66097680 0.66305328 0.00058029
0.41111938 0.91302829 0.00046148
0.41105940 0.66310876 0.00042281
0.16085897 0.91313549 0.00065008
0.91108865 0.41284867 0.00061443
0.91132760 0.16268437 0.00093669
0.66123049 0.41282253 0.00056828
0.16115816 0.16314873 0.00077174
0.91096908 0.91301486 0.00081793
0.91070029 0.66314093 0.00048475
0.66102151 0.91284855 0.00071772
0.16085986 0.66309453 0.00035919
0.66121160 0.16260437 0.00081005
0.41121328 0.41276038 0.00047453
0.41114305 0.16280447 0.00094149
0.16108422 0.41282491 0.00058339
0.74459561 0.74591555 0.07973344
0.74499963 0.49572252 0.07950056
0.49465359 0.74630997 0.07944900
0.99474754 0.49593777 0.07948681
0.49475455 0.99594434 0.07989440
0.24512623 0.24653934 0.08014131
0.24462935 0.99670914 0.07951645
0.99532487 0.24604617 0.07992209
0.49479628 0.49585910 0.07924055
0.24451169 0.74606323 0.07925638
0.24477183 0.49583056 0.07931532
0.99456999 0.74580073 0.07950293
0.74489044 0.24567483 0.07970979
0.74450639 0.99592033 0.07995419
0.49461244 0.24608098 0.07986054
0.99480355 0.99581510 0.08003679
0.32883187 0.32942283 0.15796014
0.07793158 0.57883338 0.15673457
0.07866422 0.32899758 0.15777006
0.82817913 0.57850769 0.15719896
0.57806381 0.07909800 0.15782470
0.57801362 0.82930238 0.15752385
0.32798924 0.07956532 0.15771038
0.82790020 0.82961543 0.15739781
0.57888831 0.57893234 0.15671248
0.57883845 0.32863066 0.15701128
0.32851573 0.57924863 0.15633863
0.82948618 0.32789411 0.15717393
0.32701782 0.83115879 0.15657821
0.07812928 0.07942008 0.15773476
0.07793002 0.82954635 0.15723272
0.82828285 0.07905935 0.15776893
0.41156266 0.41197906 0.23542589
0.41170468 0.16113525 0.23709206
0.15957825 0.41277360 0.23630929
0.66207142 0.16169639 0.23678875
0.16067269 0.66413870 0.23455310
0.91110781 0.91249385 0.23698225
0.90968763 0.66323892 0.23561815
0.66125921 0.91249566 0.23695134
0.16141345 0.16182662 0.23703511
0.91117790 0.41215520 0.23662923
0.91170275 0.16188885 0.23701138
0.66417722 0.41185622 0.23521353
0.41136085 0.91296016 0.23667239
0.41191057 0.66641178 0.23398379
0.16147279 0.91291416 0.23666966
0.66161531 0.66257185 0.23653689
0.53553439 0.41113200 0.31959658
0.45143907 0.56106810 0.30169159
0.25020326 0.50553725 0.32710006
0.10368237 0.63532337 0.32598028
0.43944457 0.48281956 0.31335766
0.15211197 0.53434434 0.32211648
0.59859848 0.37802999 0.38451059
0.33922826 0.50902350 0.39786054
0.47746793 0.40617935 0.41270801
position of ions in cartesian coordinates (Angst):
11.00378540 6.36633027 0.01685882
9.61936517 8.76647445 0.01340711
8.23328393 6.36686296 0.01228365
6.84534749 8.76750374 0.01888639
12.38975369 3.96398157 0.01785067
11.00562978 1.56201992 0.02721310
9.61945655 3.96373059 0.01650990
2.69115099 1.56647849 0.02242091
15.16107395 8.76634550 0.02376284
13.77293044 6.36717184 0.01408316
12.38900851 8.76474867 0.02085150
5.45926797 6.36672633 0.01043534
8.23217543 1.56125179 0.02353391
6.84719642 3.96313385 0.01378624
5.46079987 1.56317306 0.02735256
4.07439847 3.96375344 0.01694889
12.39020151 7.16193538 2.31644872
11.00774845 4.75969787 2.30968299
9.62130598 7.16572242 2.30818505
13.77787158 4.76176460 2.30928352
11.00626079 9.56259593 2.32112500
4.08436814 2.36715647 2.32829833
8.23738754 9.56993919 2.31014464
12.39901096 2.36242128 2.32192946
8.23452626 4.76100925 2.30212908
6.84664016 7.16335333 2.30258898
5.46237218 4.76073522 2.30430133
15.16100576 7.16083293 2.30975185
9.62041118 2.35885585 2.31576163
13.77510116 9.56236540 2.32286204
6.84785570 2.36275551 2.32014128
16.54953720 9.56135503 2.32526177
5.47186455 3.16296533 4.58912301
4.07275308 5.55768983 4.55351725
2.69592369 3.15888227 4.58360073
12.38886658 5.55456270 4.56700890
6.84741094 0.75946233 4.58518815
11.00557444 7.96257707 4.57644773
4.07744996 0.76394932 4.58186688
13.77777714 7.96558283 4.57278597
9.62735842 5.55863999 4.55287548
8.23927095 3.15535928 4.56155634
6.85325620 5.56167686 4.54201423
11.01409403 3.14828727 4.56628171
8.23310023 7.98040146 4.54897461
1.30647264 0.76255480 4.58257518
5.46255042 7.96491956 4.56798970
9.62134995 0.75909123 4.58356790
6.84673876 3.95563198 6.83968987
5.45777337 1.54714598 6.88809612
4.05741750 3.96326079 6.86535477
8.23667483 1.55253379 6.87928424
5.46298114 6.37675197 6.81433321
15.15972384 8.76134301 6.88490588
13.76224638 6.36811270 6.84527548
12.38968764 8.76136039 6.88400787
2.68665231 1.55378420 6.88644159
12.38689898 3.95732320 6.87464980
11.00537911 1.55438170 6.88575218
9.64676996 3.95445253 6.83352030
9.62166465 8.76582030 6.87590370
8.26103089 6.39857703 6.79779338
6.85092592 8.76537863 6.87582439
11.00819571 6.36170780 6.87196710
8.21650520 3.94749890 9.28505140
8.11531203 5.38711584 8.76486826
5.57639844 4.85393436 9.50304559
4.67139889 6.10008053 9.47051328
7.54856340 4.63580963 9.10379573
4.64856084 5.13052668 9.35826057
8.73219109 3.62966875 11.17095994
6.58273549 4.88740771 11.55880818
7.54527344 3.89994585 11.99016299
--------------------------------------------------------------------------------------------------------
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 4613 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4223451E+04 (-0.2538334E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14409.331292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634520
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -403178.15710942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63975404
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00154643
eigenvalues EBANDS = 2466.71951770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.45138244 eV
energy without entropy = 4223.44983601 energy(sigma->0) = 4223.45086697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4327821E+04 (-0.3923872E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14409.331292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634520
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -403178.15710942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63975404
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00373831
eigenvalues EBANDS = -1861.10399196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.36993534 eV
energy without entropy = -104.37367365 energy(sigma->0) = -104.37118144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3229211E+03 (-0.3015385E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14409.331292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634520
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -403178.15710942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63975404
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01008773
eigenvalues EBANDS = -2184.03142549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.29101945 eV
energy without entropy = -427.30110718 energy(sigma->0) = -427.29438203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10672
total energy-change (2. order) :-0.8410064E+01 (-0.8310319E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14409.331292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634520
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -403178.15710942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63975404
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01222941
eigenvalues EBANDS = -2192.44363078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.70108306 eV
energy without entropy = -435.71331247 energy(sigma->0) = -435.70515953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.3047861E+00 (-0.3039901E+00)
number of electron 674.0000009 magnetization 69.8753242
augmentation part 188.3506590 magnetization 53.6015260
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14409.331292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99409E+01 rms(broyden)= 0.99405E+01
rms(prec ) = 0.10017E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634520
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -403178.15710942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63975404
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01223835
eigenvalues EBANDS = -2192.74842584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.00586917 eV
energy without entropy = -436.01810753 energy(sigma->0) = -436.00994862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.4697207E+02 (-0.1113585E+02)
number of electron 674.0000009 magnetization 67.1905085
augmentation part 199.3375887 magnetization 50.3982945
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.800098 electrons x Angstroem
Tr[quadrupol] -14396.379035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018728 eV
added-field ion interaction 9.132730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73078E+01 rms(broyden)= 0.73072E+01
rms(prec ) = 0.78383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8967
0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76628365
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402344.73757625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04553787
PAW double counting = 52067.26606238 -50359.23164888
entropy T*S EENTRO = 0.01256036
eigenvalues EBANDS = -2902.89442329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03379936 eV
energy without entropy = -389.04635973 energy(sigma->0) = -389.03798615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11294
total energy-change (2. order) :-0.4130575E+03 (-0.4381808E+02)
number of electron 674.0000008 magnetization 65.6691460
augmentation part 181.3472192 magnetization 47.3205438
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.464351 electrons x Angstroem
Tr[quadrupol] -14402.918720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.222497 eV
added-field ion interaction -343.807036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14911E+02 rms(broyden)= 0.14911E+02
rms(prec ) = 0.20155E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5994
1.0519 0.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1008.62274877
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -403148.69385263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.31204637
PAW double counting = 55938.52270593 -54262.95767303
entropy T*S EENTRO = 0.00329561
eigenvalues EBANDS = -2117.63998416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -802.09130834 eV
energy without entropy = -802.09460396 energy(sigma->0) = -802.09240688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10027
total energy-change (2. order) : 0.3049883E+03 (-0.1156469E+02)
number of electron 674.0000009 magnetization 62.8165382
augmentation part 195.9203113 magnetization 50.7340743
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.420690 electrons x Angstroem
Tr[quadrupol] -14410.987628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.171426 eV
added-field ion interaction 107.077418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91173E+01 rms(broyden)= 0.91170E+01
rms(prec ) = 0.10259E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6243
1.3889 0.3250 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1460.55827355
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402870.01195426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.29623150
PAW double counting = 57865.50405009 -56214.33573428
entropy T*S EENTRO = -0.01235995
eigenvalues EBANDS = -2518.84087306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.10296162 eV
energy without entropy = -497.09060167 energy(sigma->0) = -497.09884164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.7849157E+02 (-0.6630186E+01)
number of electron 674.0000009 magnetization 60.2736584
augmentation part 200.6320869 magnetization 49.3977952
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.258352 electrons x Angstroem
Tr[quadrupol] -14388.088678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001953 eV
added-field ion interaction -9.115545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57446E+01 rms(broyden)= 0.57444E+01
rms(prec ) = 0.76330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
1.6902 0.6577 0.3742 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.53478406
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402241.49485060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.89892767
PAW double counting = 60663.22638092 -59042.24251455
entropy T*S EENTRO = -0.02085398
eigenvalues EBANDS = -2927.25266595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.61138762 eV
energy without entropy = -418.59053364 energy(sigma->0) = -418.60443630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10322
total energy-change (2. order) : 0.1926683E+02 (-0.4123114E+01)
number of electron 674.0000009 magnetization 58.4692651
augmentation part 199.2964380 magnetization 43.5036401
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.784446 electrons x Angstroem
Tr[quadrupol] -14419.087710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.226817 eV
added-field ion interaction -98.244748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46413E+01 rms(broyden)= 0.46409E+01
rms(prec ) = 0.67468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6846
1.8208 0.5726 0.5726 0.3329 0.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1255.18071607
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -403004.19706662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68540100
PAW double counting = 61174.99653001 -59546.77773429
entropy T*S EENTRO = -0.00174624
eigenvalues EBANDS = -2064.97006067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.34455595 eV
energy without entropy = -399.34280971 energy(sigma->0) = -399.34397387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) : 0.1353068E+02 (-0.2429109E+01)
number of electron 674.0000009 magnetization 56.9301722
augmentation part 199.4201007 magnetization 40.1315246
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -1.153542 electrons x Angstroem
Tr[quadrupol] -14431.922031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038928 eV
added-field ion interaction -54.467796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43651E+01 rms(broyden)= 0.43648E+01
rms(prec ) = 0.54155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6670
2.0968 0.6772 0.4379 0.4379 0.1253 0.2270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.14555709
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -403228.10959313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.75646273
PAW double counting = 61713.54136618 -60087.08972799
entropy T*S EENTRO = -0.02164215
eigenvalues EBANDS = -1872.77570590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.81387838 eV
energy without entropy = -385.79223623 energy(sigma->0) = -385.80666433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9998
total energy-change (2. order) : 0.1259611E+02 (-0.7747475E+00)
number of electron 674.0000009 magnetization 55.7993783
augmentation part 200.5587589 magnetization 39.2384576
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.409358 electrons x Angstroem
Tr[quadrupol] -14424.155353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004902 eV
added-field ion interaction -19.329001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28551E+01 rms(broyden)= 0.28544E+01
rms(prec ) = 0.36202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.0828 0.5610 0.5610 0.4315 0.4315 0.1247 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.31837780
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -403028.89098769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.38058731
PAW double counting = 62336.18094001 -60717.92428820
entropy T*S EENTRO = 0.00454526
eigenvalues EBANDS = -2085.02634488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.21776560 eV
energy without entropy = -373.22231086 energy(sigma->0) = -373.21928069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) :-0.6577143E+00 (-0.3511034E+00)
number of electron 674.0000009 magnetization 55.0955610
augmentation part 200.9018017 magnetization 39.2265136
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.007960 electrons x Angstroem
Tr[quadrupol] -14417.884269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.233353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22365E+01 rms(broyden)= 0.22364E+01
rms(prec ) = 0.28308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6034
2.0868 0.5053 0.5053 0.1249 0.5065 0.4329 0.4329 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88563281
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402886.94070405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03952513
PAW double counting = 62255.58999620 -60637.64332501
entropy T*S EENTRO = -0.00299614
eigenvalues EBANDS = -2244.54301364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.87547991 eV
energy without entropy = -373.87248377 energy(sigma->0) = -373.87448120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10143
total energy-change (2. order) : 0.1000179E+01 (-0.1379094E+00)
number of electron 674.0000009 magnetization 53.5063614
augmentation part 200.9690942 magnetization 37.8007741
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.102876 electrons x Angstroem
Tr[quadrupol] -14414.743955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000310 eV
added-field ion interaction 3.936763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14947E+01 rms(broyden)= 0.14947E+01
rms(prec ) = 0.17542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6289
2.1010 0.7570 0.7570 0.4873 0.4873 0.4961 0.1248 0.2515 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.58873535
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402818.09766385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.76867682
PAW double counting = 62240.66227914 -60622.81494327
entropy T*S EENTRO = -0.01569029
eigenvalues EBANDS = -2314.70609912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.87530042 eV
energy without entropy = -372.85961014 energy(sigma->0) = -372.87007033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.4084519E+01 (-0.1453309E+00)
number of electron 674.0000009 magnetization 51.6466940
augmentation part 201.1399579 magnetization 36.0836556
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.311018 electrons x Angstroem
Tr[quadrupol] -14408.346073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002830 eV
added-field ion interaction 9.117875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12232E+01 rms(broyden)= 0.12232E+01
rms(prec ) = 0.13085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
2.0757 0.9646 0.9646 0.5377 0.5377 0.1248 0.3509 0.3509 0.2477 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76732684
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402694.89764887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.14599842
PAW double counting = 62249.06314054 -60631.57027997
entropy T*S EENTRO = -0.00721667
eigenvalues EBANDS = -2443.20054422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.95981914 eV
energy without entropy = -376.95260247 energy(sigma->0) = -376.95741359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) :-0.4995059E+01 (-0.1194592E+00)
number of electron 674.0000009 magnetization 48.7247779
augmentation part 201.1338497 magnetization 33.3714687
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.478044 electrons x Angstroem
Tr[quadrupol] -14405.657749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006685 eV
added-field ion interaction 25.424799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12815E+01 rms(broyden)= 0.12814E+01
rms(prec ) = 0.15179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6600
1.9493 1.1855 1.1855 0.6237 0.6237 0.3889 0.3889 0.1248 0.3392 0.2592
0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.07039458
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402640.54030557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.20574891
PAW double counting = 62208.75340898 -60590.13769222
entropy T*S EENTRO = -0.00789908
eigenvalues EBANDS = -2517.03793837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95487798 eV
energy without entropy = -381.94697890 energy(sigma->0) = -381.95224496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11354
total energy-change (2. order) :-0.5950973E+01 (-0.2294219E+00)
number of electron 674.0000009 magnetization 46.4048072
augmentation part 200.7034375 magnetization 31.8306227
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.589723 electrons x Angstroem
Tr[quadrupol] -14405.856169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010174 eV
added-field ion interaction 40.161975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10491E+01 rms(broyden)= 0.10491E+01
rms(prec ) = 0.11683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6753
1.8415 1.8415 0.8966 0.6569 0.6569 0.6377 0.3814 0.3814 0.1248 0.2597
0.2363 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.80408278
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402656.82860343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.76251327
PAW double counting = 62128.12458822 -60506.72261352
entropy T*S EENTRO = -0.00280609
eigenvalues EBANDS = -2520.78241681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.90585079 eV
energy without entropy = -387.90304470 energy(sigma->0) = -387.90491542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10649
total energy-change (2. order) :-0.3200662E+01 (-0.9943428E-01)
number of electron 674.0000009 magnetization 44.6291789
augmentation part 200.5261591 magnetization 30.4701324
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.689444 electrons x Angstroem
Tr[quadrupol] -14405.889210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013906 eV
added-field ion interaction 46.953333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70034E+00 rms(broyden)= 0.70032E+00
rms(prec ) = 0.73895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6789
1.9902 1.9902 0.6563 0.6563 0.7829 0.7829 0.4108 0.4108 0.1248 0.3362
0.2479 0.2479 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.59170853
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402665.74625997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.55021988
PAW double counting = 62104.88262826 -60482.48167278
entropy T*S EENTRO = -0.00924959
eigenvalues EBANDS = -2520.63329185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10651273 eV
energy without entropy = -391.09726314 energy(sigma->0) = -391.10342953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) :-0.2826735E+01 (-0.3662550E-01)
number of electron 674.0000009 magnetization 42.2112552
augmentation part 200.5251646 magnetization 28.5739280
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.711295 electrons x Angstroem
Tr[quadrupol] -14405.355669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014801 eV
added-field ion interaction 48.441438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66248E+00 rms(broyden)= 0.66248E+00
rms(prec ) = 0.72610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
2.1130 2.1130 0.7006 0.7006 0.6927 0.6927 0.6583 0.4355 0.4355 0.1248
0.3213 0.2576 0.2292 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.07891798
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402656.74855859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.31181133
PAW double counting = 62115.66578015 -60493.52179224
entropy T*S EENTRO = -0.01317857
eigenvalues EBANDS = -2531.44563305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.93324822 eV
energy without entropy = -393.92006965 energy(sigma->0) = -393.92885536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11229
total energy-change (2. order) :-0.3040822E+01 (-0.6289364E-01)
number of electron 674.0000009 magnetization 38.7260742
augmentation part 200.5140271 magnetization 25.9657350
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.691963 electrons x Angstroem
Tr[quadrupol] -14405.203299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014008 eV
added-field ion interaction 47.124829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67403E+00 rms(broyden)= 0.67402E+00
rms(prec ) = 0.75861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
2.2709 2.2709 0.9884 0.9884 0.6439 0.6439 0.6961 0.4034 0.4034 0.3900
0.1248 0.1880 0.2668 0.2470 0.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.76310298
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402656.77389690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.05951505
PAW double counting = 62103.69785813 -60481.63228935
entropy T*S EENTRO = -0.01505939
eigenvalues EBANDS = -2530.81270528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.97406997 eV
energy without entropy = -396.95901058 energy(sigma->0) = -396.96905017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12050
total energy-change (2. order) :-0.3392187E+01 (-0.1078623E+00)
number of electron 674.0000009 magnetization 34.3274397
augmentation part 200.4662753 magnetization 22.8062917
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.639184 electrons x Angstroem
Tr[quadrupol] -14405.634356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011952 eV
added-field ion interaction 39.716286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60359E+00 rms(broyden)= 0.60358E+00
rms(prec ) = 0.66625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7563
2.5261 2.5261 1.2058 1.2058 0.6428 0.6428 0.6152 0.6152 0.3965 0.3965
0.1248 0.3171 0.2540 0.2378 0.1881 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.35661541
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402674.26530894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.56947191
PAW double counting = 62054.73647659 -60432.32780199
entropy T*S EENTRO = -0.01925873
eigenvalues EBANDS = -2507.15585578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.36625674 eV
energy without entropy = -400.34699801 energy(sigma->0) = -400.35983716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12513
total energy-change (2. order) :-0.3641002E+01 (-0.1454508E+00)
number of electron 674.0000009 magnetization 29.0230798
augmentation part 200.3049483 magnetization 18.9513303
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.497893 electrons x Angstroem
Tr[quadrupol] -14406.726300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007252 eV
added-field ion interaction 22.023915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48062E+00 rms(broyden)= 0.48061E+00
rms(prec ) = 0.51876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8463
4.1331 2.2866 1.3610 1.3610 0.6511 0.6511 0.7003 0.7003 0.4076 0.4076
0.4240 0.1248 0.3031 0.2555 0.2340 0.1883 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.66894448
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402712.13351797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.84627649
PAW double counting = 61973.80042706 -60350.69683102
entropy T*S EENTRO = -0.01375256
eigenvalues EBANDS = -2453.21821022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.00725895 eV
energy without entropy = -403.99350639 energy(sigma->0) = -404.00267476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12865
total energy-change (2. order) :-0.4101248E+01 (-0.1761119E+00)
number of electron 674.0000009 magnetization 25.9739608
augmentation part 200.0932903 magnetization 18.0219578
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.209165 electrons x Angstroem
Tr[quadrupol] -14409.070634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001280 eV
added-field ion interaction 9.252234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62001E+00 rms(broyden)= 0.61999E+00
rms(prec ) = 0.72166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
4.7757 2.3692 1.4214 1.4214 0.6593 0.6593 0.6890 0.6890 0.5138 0.4048
0.4048 0.1248 0.3066 0.2599 0.2347 0.2332 0.1881 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.90323577
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402764.93644895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69646681
PAW double counting = 61877.76099950 -60254.19552560
entropy T*S EENTRO = -0.02421683
eigenvalues EBANDS = -2389.05242257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.10850709 eV
energy without entropy = -408.08429026 energy(sigma->0) = -408.10043481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11778
total energy-change (2. order) :-0.1461087E+01 (-0.5936270E-01)
number of electron 674.0000009 magnetization 25.3281944
augmentation part 199.9796921 magnetization 18.8367823
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.019811 electrons x Angstroem
Tr[quadrupol] -14411.066743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.758123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64842E+00 rms(broyden)= 0.64842E+00
rms(prec ) = 0.77583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
4.7467 2.3429 1.4100 1.4100 0.6573 0.6573 0.6966 0.6966 0.5087 0.4049
0.4049 0.1248 0.3077 0.2594 0.2406 0.2329 0.1882 0.1966 0.0905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89414718
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402804.41468794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61652894
PAW double counting = 61803.87845996 -60180.01292236
entropy T*S EENTRO = -0.02318491
eigenvalues EBANDS = -2340.24733992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56959427 eV
energy without entropy = -409.54640936 energy(sigma->0) = -409.56186596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10473
total energy-change (2. order) : 0.1024257E-01 (-0.4858501E-02)
number of electron 674.0000009 magnetization 25.1805669
augmentation part 199.9609375 magnetization 18.9732903
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.038109 electrons x Angstroem
Tr[quadrupol] -14411.560451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -3.050133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60539E+00 rms(broyden)= 0.60539E+00
rms(prec ) = 0.71442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7920
4.7467 2.3379 1.4067 1.4067 0.6573 0.6573 0.6986 0.6986 0.5166 0.4045
0.4045 0.2577 0.1248 0.3083 0.2606 0.2437 0.2333 0.1882 0.1968 0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60210621
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402814.87148411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64754074
PAW double counting = 61784.85172307 -60160.91232920
entropy T*S EENTRO = -0.02340522
eigenvalues EBANDS = -2327.59290797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55935169 eV
energy without entropy = -409.53594647 energy(sigma->0) = -409.55154995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10877
total energy-change (2. order) :-0.1191441E+00 (-0.1430890E-02)
number of electron 674.0000009 magnetization 24.6653348
augmentation part 199.9568429 magnetization 18.5335932
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.024537 electrons x Angstroem
Tr[quadrupol] -14411.698891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -2.476323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59152E+00 rms(broyden)= 0.59152E+00
rms(prec ) = 0.69153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7854
4.7641 2.3303 1.4065 1.4065 0.6541 0.6541 0.7117 0.7117 0.4165 0.4165
0.4927 0.4054 0.4054 0.1248 0.3100 0.2625 0.2493 0.2338 0.1882 0.1970
0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.17594050
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402816.98924489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52426709
PAW double counting = 61781.21894494 -60157.27600748
entropy T*S EENTRO = -0.02367483
eigenvalues EBANDS = -2326.04812585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67849574 eV
energy without entropy = -409.65482091 energy(sigma->0) = -409.67060413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10866
total energy-change (2. order) :-0.3485921E+00 (-0.1478318E-02)
number of electron 674.0000009 magnetization 27.8305449
augmentation part 199.9537420 magnetization 22.0341322
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.106869 electrons x Angstroem
Tr[quadrupol] -14411.772153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000334 eV
added-field ion interaction -7.278083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68457E+00 rms(broyden)= 0.68457E+00
rms(prec ) = 0.83353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8654
4.8029 2.4699 2.1997 1.3362 1.3362 0.7968 0.7968 0.6586 0.6586 0.5467
0.5467 0.3931 0.3931 0.1248 0.3545 0.3300 0.2546 0.2546 0.2339 0.1882
0.1971 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.37386464
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402819.41544209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27486103
PAW double counting = 61772.17796678 -60148.27987450
entropy T*S EENTRO = -0.01969864
eigenvalues EBANDS = -2318.87816990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.02708788 eV
energy without entropy = -410.00738924 energy(sigma->0) = -410.02052167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14973
total energy-change (2. order) : 0.1537997E+01 (-0.3065914E-01)
number of electron 674.0000009 magnetization 30.4872300
augmentation part 199.9754977 magnetization 22.8869984
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.063385 electrons x Angstroem
Tr[quadrupol] -14410.356216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction 3.182031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63439E+00 rms(broyden)= 0.63438E+00
rms(prec ) = 0.75687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
5.0801 4.4432 2.2442 1.3196 1.3196 0.8054 0.8054 0.6582 0.6582 0.6094
0.6094 0.4575 0.3981 0.3981 0.1248 0.2904 0.2904 0.2539 0.2539 0.2330
0.1882 0.1971 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83419452
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402798.02684527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.77521080
PAW double counting = 61849.65404297 -60225.95026405
entropy T*S EENTRO = -0.02420254
eigenvalues EBANDS = -2350.49063206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.48909084 eV
energy without entropy = -408.46488830 energy(sigma->0) = -408.48102333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14484
total energy-change (2. order) : 0.6797695E+00 (-0.1556191E-01)
number of electron 674.0000009 magnetization 32.7181250
augmentation part 199.9982332 magnetization 23.6682220
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.161720 electrons x Angstroem
Tr[quadrupol] -14409.224566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000765 eV
added-field ion interaction 7.636074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57838E+00 rms(broyden)= 0.57838E+00
rms(prec ) = 0.67936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
5.9856 5.2020 2.2946 1.3185 1.3185 0.8484 0.8484 0.6535 0.6535 0.5838
0.5838 0.5298 0.3967 0.3967 0.1248 0.2995 0.2995 0.2979 0.2569 0.2344
0.2308 0.1882 0.1969 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.28758996
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402784.93759786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.51348431
PAW double counting = 61884.35524344 -60260.64546949
entropy T*S EENTRO = -0.01262918
eigenvalues EBANDS = -2368.10934730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.80932133 eV
energy without entropy = -407.79669215 energy(sigma->0) = -407.80511160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13085
total energy-change (2. order) : 0.3661133E+00 (-0.6628424E-02)
number of electron 674.0000009 magnetization 28.0299858
augmentation part 199.9914437 magnetization 18.2437674
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.227276 electrons x Angstroem
Tr[quadrupol] -14408.405912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001511 eV
added-field ion interaction 9.375281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56944E+00 rms(broyden)= 0.56944E+00
rms(prec ) = 0.63197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8898
5.7572 2.7522 2.2613 1.3442 1.3442 1.0048 0.8143 0.8143 0.6551 0.6551
0.6767 0.5488 0.5488 0.3940 0.3940 0.1248 0.3029 0.3029 0.2733 0.2622
0.2316 0.2316 0.1882 0.1970 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.02605133
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402777.53083972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.96265365
PAW double counting = 61901.77692955 -60278.01439729
entropy T*S EENTRO = -0.01030412
eigenvalues EBANDS = -2377.39270622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.44320803 eV
energy without entropy = -407.43290390 energy(sigma->0) = -407.43977332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14886
total energy-change (2. order) :-0.1892296E+01 (-0.2940264E-01)
number of electron 674.0000009 magnetization 17.2834556
augmentation part 199.9556485 magnetization 9.2990556
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.015887 electrons x Angstroem
Tr[quadrupol] -14410.569111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.607967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62520E+00 rms(broyden)= 0.62519E+00
rms(prec ) = 0.73863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
8.1345 2.3899 2.3899 2.2654 1.3906 1.3906 0.8905 0.8905 0.6525 0.6525
0.7335 0.5263 0.5263 0.3895 0.3895 0.3586 0.3586 0.1248 0.3159 0.2492
0.2492 0.2332 0.1882 0.1973 0.1958 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26024066
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402807.17265399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09812866
PAW double counting = 61837.41959019 -60213.53743218
entropy T*S EENTRO = -0.02034310
eigenvalues EBANDS = -2339.12243896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33550394 eV
energy without entropy = -409.31516083 energy(sigma->0) = -409.32872290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17209
total energy-change (2. order) :-0.3134319E+01 (-0.1845383E+00)
number of electron 674.0000009 magnetization 16.4814468
augmentation part 199.0978614 magnetization 13.4207360
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.548411 electrons x Angstroem
Tr[quadrupol] -14417.542005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008799 eV
added-field ion interaction -12.804831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10663E+01 rms(broyden)= 0.10647E+01
rms(prec ) = 0.12720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
8.5921 2.6557 2.6557 2.3420 1.3402 1.3402 0.9286 0.9286 0.6522 0.6522
0.7253 0.5303 0.5303 0.3924 0.3924 0.3719 0.3719 0.3079 0.1248 0.2539
0.2452 0.2334 0.1883 0.1968 0.2021 0.1651 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.83865206
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402906.08310359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99864550
PAW double counting = 61660.57492460 -60036.29735372
entropy T*S EENTRO = -0.00578814
eigenvalues EBANDS = -2228.23520396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.46982247 eV
energy without entropy = -412.46403432 energy(sigma->0) = -412.46789308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14055
total energy-change (2. order) : 0.7941954E+00 (-0.1151156E-01)
number of electron 674.0000009 magnetization 4.3299438
augmentation part 199.9286118 magnetization 1.3230148
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.379874 electrons x Angstroem
Tr[quadrupol] -14415.921331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004222 eV
added-field ion interaction -24.737212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56416E+00 rms(broyden)= 0.56224E+00
rms(prec ) = 0.57628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
12.4984 2.9759 2.9759 2.2269 1.4088 1.4088 0.9853 0.9853 0.6536 0.6536
0.6481 0.6481 0.4693 0.4693 0.3904 0.3904 0.3248 0.3248 0.1248 0.2508
0.2508 0.2299 0.2113 0.1945 0.1945 0.1883 0.1960 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.91084805
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402877.63258666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12470715
PAW double counting = 61602.87081662 -59978.25726960
entropy T*S EENTRO = -0.01555050
eigenvalues EBANDS = -2244.41599691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.67562706 eV
energy without entropy = -411.66007656 energy(sigma->0) = -411.67044356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16755
total energy-change (2. order) :-0.3616294E+01 (-0.9090338E-01)
number of electron 674.0000009 magnetization 4.4708381
augmentation part 199.1111755 magnetization 4.0624473
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.914893 electrons x Angstroem
Tr[quadrupol] -14423.883144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024487 eV
added-field ion interaction -40.469620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87777E+00 rms(broyden)= 0.87647E+00
rms(prec ) = 0.10209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
12.6906 3.0060 3.0060 2.1794 1.4088 1.4088 0.9671 0.9671 0.6538 0.6538
0.6480 0.6480 0.5472 0.4010 0.4010 0.3187 0.3187 0.3355 0.3355 0.3048
0.1248 0.2510 0.2471 0.2336 0.1977 0.1883 0.1922 0.1651 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.15817473
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402987.98761229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80878388
PAW double counting = 61535.72045633 -59911.44683517
entropy T*S EENTRO = 0.03394714
eigenvalues EBANDS = -2119.31823999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29192059 eV
energy without entropy = -415.32586773 energy(sigma->0) = -415.30323630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) : 0.3153349E+00 (-0.2434549E-02)
number of electron 674.0000009 magnetization 4.5836259
augmentation part 199.1341398 magnetization 4.2005434
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.816866 electrons x Angstroem
Tr[quadrupol] -14422.447225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019521 eV
added-field ion interaction -58.068339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85800E+00 rms(broyden)= 0.85795E+00
rms(prec ) = 0.10080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
13.3691 3.1800 3.1800 2.1365 1.4335 1.4335 0.9835 0.9835 0.6936 0.6936
0.6422 0.6422 0.5962 0.5221 0.5221 0.3918 0.3918 0.4257 0.3218 0.3218
0.1248 0.2546 0.2546 0.2324 0.2324 0.1975 0.1883 0.1883 0.1654 0.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.56442114
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402974.57683965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74152775
PAW double counting = 61566.92997733 -59942.99130363
entropy T*S EENTRO = 0.03219342
eigenvalues EBANDS = -2114.41596688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97658574 eV
energy without entropy = -415.00877916 energy(sigma->0) = -414.98731688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12344
total energy-change (2. order) : 0.4861932E+00 (-0.4512759E-02)
number of electron 674.0000009 magnetization 4.0304360
augmentation part 199.5537832 magnetization 3.3169026
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.700711 electrons x Angstroem
Tr[quadrupol] -14421.143758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014364 eV
added-field ion interaction -58.173894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58582E+00 rms(broyden)= 0.58525E+00
rms(prec ) = 0.69236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1564
13.9699 3.2114 3.2114 2.1314 1.4672 1.4672 0.9608 0.9608 0.7569 0.7569
0.6477 0.6477 0.6051 0.5254 0.5254 0.4438 0.3918 0.3918 0.3212 0.3212
0.1248 0.2554 0.2554 0.2330 0.2330 0.1972 0.1882 0.1855 0.1660 0.1573
0.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.46402318
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402943.03161044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55166636
PAW double counting = 61597.87522962 -59974.37273922
entropy T*S EENTRO = 0.00422323
eigenvalues EBANDS = -2144.72059010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49039259 eV
energy without entropy = -414.49461582 energy(sigma->0) = -414.49180034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12019
total energy-change (2. order) :-0.4767645E+00 (-0.4260246E-02)
number of electron 674.0000009 magnetization 1.1610682
augmentation part 200.0069568 magnetization 0.7779943
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.643070 electrons x Angstroem
Tr[quadrupol] -14420.675573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012098 eV
added-field ion interaction -55.307155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44198E+00 rms(broyden)= 0.44054E+00
rms(prec ) = 0.55575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
17.5187 3.2326 3.2326 1.9211 1.6324 1.6324 1.1439 1.1439 0.9089 0.9089
0.6519 0.6519 0.6343 0.6343 0.4935 0.4935 0.3896 0.3896 0.3485 0.3101
0.3101 0.1248 0.2560 0.2560 0.2261 0.2261 0.2214 0.1971 0.1881 0.1867
0.1653 0.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.33302797
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402921.50778786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03051316
PAW double counting = 61619.41145283 -59996.20136320
entropy T*S EENTRO = 0.00288840
eigenvalues EBANDS = -2168.77529318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96715709 eV
energy without entropy = -414.97004549 energy(sigma->0) = -414.96811989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13664
total energy-change (2. order) :-0.4423689E+00 (-0.7676655E-02)
number of electron 674.0000009 magnetization 0.4818277
augmentation part 200.0749564 magnetization 0.7356752
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.717284 electrons x Angstroem
Tr[quadrupol] -14421.274389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015052 eV
added-field ion interaction -57.409663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39099E+00 rms(broyden)= 0.39091E+00
rms(prec ) = 0.49354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
18.8574 3.2027 3.2027 1.7760 1.7760 1.7587 1.2151 1.2151 0.9006 0.9006
0.6523 0.6523 0.6199 0.6199 0.4895 0.4895 0.3892 0.3892 0.3393 0.3393
0.3127 0.3127 0.1248 0.2589 0.2589 0.2336 0.2336 0.1994 0.1968 0.1882
0.1857 0.1652 0.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.22756732
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402905.67044860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42720688
PAW double counting = 61671.57497656 -60049.13982453
entropy T*S EENTRO = 0.00417454
eigenvalues EBANDS = -2181.57258296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40952599 eV
energy without entropy = -415.41370053 energy(sigma->0) = -415.41091750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) :-0.2241526E+00 (-0.1728523E-02)
number of electron 674.0000009 magnetization 0.4998640
augmentation part 200.1041252 magnetization 0.9262071
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.725872 electrons x Angstroem
Tr[quadrupol] -14421.202008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015414 eV
added-field ion interaction -58.097035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35448E+00 rms(broyden)= 0.35448E+00
rms(prec ) = 0.45476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3211
20.1527 3.2247 3.2247 1.8674 1.8674 1.7736 1.2674 1.2674 0.9117 0.9117
0.6540 0.6540 0.6639 0.6639 0.6224 0.4650 0.4650 0.3910 0.3910 0.4039
0.3140 0.3140 0.1248 0.2848 0.2525 0.2525 0.2299 0.2299 0.1990 0.1883
0.1930 0.1653 0.1755 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.53983202
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402894.79555493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09690241
PAW double counting = 61691.36460925 -60069.25319573
entropy T*S EENTRO = 0.00476952
eigenvalues EBANDS = -2191.33044593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.63367860 eV
energy without entropy = -415.63844812 energy(sigma->0) = -415.63526844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.1002680E+00 (-0.1012287E-02)
number of electron 674.0000009 magnetization 0.6401056
augmentation part 200.1281043 magnetization 1.0338409
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.697683 electrons x Angstroem
Tr[quadrupol] -14420.651250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014240 eV
added-field ion interaction -55.840894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31311E+00 rms(broyden)= 0.31311E+00
rms(prec ) = 0.40753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
20.7664 3.2273 3.2273 1.9652 1.9652 1.7024 1.3182 1.3182 1.0034 1.0034
0.7517 0.7517 0.6538 0.6538 0.5517 0.5517 0.4972 0.4972 0.3907 0.3907
0.3425 0.3122 0.3122 0.1248 0.2773 0.2535 0.2535 0.2326 0.2326 0.1982
0.1883 0.1919 0.1652 0.1735 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.79714737
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402875.38037856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85221271
PAW double counting = 61701.36969058 -60079.47590058
entropy T*S EENTRO = 0.00491743
eigenvalues EBANDS = -2212.64104030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73394657 eV
energy without entropy = -415.73886399 energy(sigma->0) = -415.73558571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10837
total energy-change (2. order) :-0.5345293E-01 (-0.1012630E-02)
number of electron 674.0000009 magnetization 0.6162333
augmentation part 200.1516380 magnetization 0.9573929
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.657086 electrons x Angstroem
Tr[quadrupol] -14420.014528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012631 eV
added-field ion interaction -52.591575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28943E+00 rms(broyden)= 0.28942E+00
rms(prec ) = 0.37993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
21.1219 3.1864 3.1864 2.0823 2.0823 1.6056 1.3066 1.3066 1.1210 1.1210
0.7933 0.7933 0.6528 0.6528 0.5652 0.5652 0.4933 0.4933 0.3902 0.3902
0.3449 0.3144 0.3144 0.1248 0.2781 0.2541 0.2541 0.2342 0.2342 0.2078
0.1988 0.1883 0.1924 0.1652 0.1733 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.04807564
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402855.29398896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68915462
PAW double counting = 61703.41342787 -60081.63759887
entropy T*S EENTRO = 0.00339616
eigenvalues EBANDS = -2235.74927075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78739950 eV
energy without entropy = -415.79079566 energy(sigma->0) = -415.78853155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) : 0.3489430E-02 (-0.6568979E-03)
number of electron 674.0000009 magnetization 0.6352296
augmentation part 200.1692851 magnetization 0.9417583
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.628046 electrons x Angstroem
Tr[quadrupol] -14419.452101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011539 eV
added-field ion interaction -50.267309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24792E+00 rms(broyden)= 0.24791E+00
rms(prec ) = 0.32555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
21.2697 3.1550 3.1550 2.0996 2.0996 1.7277 1.2792 1.2792 1.2222 1.2222
0.8068 0.8068 0.6522 0.6522 0.5482 0.5482 0.4966 0.4966 0.3879 0.3879
0.3802 0.3802 0.3130 0.3130 0.1248 0.2849 0.2538 0.2538 0.2305 0.2305
0.1986 0.1883 0.1926 0.1502 0.1754 0.1652 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.37343297
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402838.01524238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58353036
PAW double counting = 61704.50546710 -60082.82744847
entropy T*S EENTRO = 0.00317657
eigenvalues EBANDS = -2255.14623101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78391007 eV
energy without entropy = -415.78708664 energy(sigma->0) = -415.78496893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10615
total energy-change (2. order) :-0.6876684E-01 (-0.4332693E-03)
number of electron 674.0000009 magnetization 0.6313131
augmentation part 200.1781602 magnetization 0.8866963
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.608086 electrons x Angstroem
Tr[quadrupol] -14419.070285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010818 eV
added-field ion interaction -45.041136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20457E+00 rms(broyden)= 0.20457E+00
rms(prec ) = 0.26504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
21.3380 3.1408 3.1408 2.1082 2.1082 1.8688 1.2713 1.2713 1.2349 1.2349
0.8103 0.8103 0.6520 0.6520 0.5421 0.5421 0.4791 0.4791 0.4289 0.4289
0.3851 0.3851 0.1248 0.3072 0.3072 0.2705 0.2705 0.2433 0.2433 0.2402
0.2402 0.1980 0.1883 0.1915 0.1501 0.1653 0.1707 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.60032812
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402822.56410433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42313767
PAW double counting = 61703.54530677 -60081.90584501
entropy T*S EENTRO = 0.00245870
eigenvalues EBANDS = -2275.69336362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85267691 eV
energy without entropy = -415.85513562 energy(sigma->0) = -415.85349648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10451
total energy-change (2. order) :-0.1187713E+00 (-0.2018960E-03)
number of electron 674.0000009 magnetization 0.5544332
augmentation part 200.1813667 magnetization 0.7803541
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.596108 electrons x Angstroem
Tr[quadrupol] -14418.831650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010396 eV
added-field ion interaction -42.375354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18528E+00 rms(broyden)= 0.18528E+00
rms(prec ) = 0.23946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
21.4656 3.1120 3.1120 2.2304 2.2304 1.9480 1.2524 1.2524 1.2465 1.2465
0.8368 0.8368 0.6962 0.6962 0.6544 0.6544 0.5564 0.5564 0.4857 0.4857
0.3900 0.3900 0.3274 0.3274 0.3161 0.3161 0.1248 0.2754 0.2532 0.2532
0.2312 0.2312 0.1984 0.1883 0.1923 0.1501 0.1740 0.1652 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.26653163
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402813.70426471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24712386
PAW double counting = 61701.71114377 -60080.07482114
entropy T*S EENTRO = 0.00217547
eigenvalues EBANDS = -2287.15874188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97144821 eV
energy without entropy = -415.97362367 energy(sigma->0) = -415.97217336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.1065126E+00 (-0.4100501E-03)
number of electron 674.0000009 magnetization 0.4156521
augmentation part 200.1900212 magnetization 0.6142131
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.578920 electrons x Angstroem
Tr[quadrupol] -14418.398316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009805 eV
added-field ion interaction -39.426277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16075E+00 rms(broyden)= 0.16074E+00
rms(prec ) = 0.20808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
21.6812 3.1302 3.1302 2.6979 2.6979 1.7433 1.5550 1.5550 1.2032 1.2032
0.9835 0.9835 0.7879 0.7879 0.6527 0.6527 0.6150 0.6150 0.4809 0.4809
0.3895 0.3895 0.3678 0.3678 0.1248 0.3135 0.3135 0.2969 0.2609 0.2548
0.2548 0.2316 0.2316 0.1984 0.1883 0.1922 0.1501 0.1739 0.1652 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.21620017
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402799.89061922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03656137
PAW double counting = 61701.11345784 -60079.52608702
entropy T*S EENTRO = 0.00190951
eigenvalues EBANDS = -2303.76878826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07796083 eV
energy without entropy = -416.07987034 energy(sigma->0) = -416.07859733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12785
total energy-change (2. order) :-0.1469315E+00 (-0.1058004E-02)
number of electron 674.0000009 magnetization 0.4731297
augmentation part 200.2062185 magnetization 0.6276551
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.553781 electrons x Angstroem
Tr[quadrupol] -14417.416404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008972 eV
added-field ion interaction -37.714221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10820E+00 rms(broyden)= 0.10820E+00
rms(prec ) = 0.13595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
21.7017 3.1852 3.1852 2.9094 2.9094 1.8720 1.8720 1.6487 1.2060 1.2060
0.9937 0.9937 0.7888 0.7888 0.6527 0.6527 0.6478 0.6478 0.4807 0.4807
0.4609 0.3894 0.3894 0.3653 0.1248 0.3271 0.3109 0.3109 0.2979 0.2560
0.2560 0.2565 0.2315 0.2315 0.1984 0.1883 0.1923 0.1501 0.1739 0.1652
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.92908876
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402776.09494245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69102279
PAW double counting = 61709.74677232 -60088.34951760
entropy T*S EENTRO = 0.00138914
eigenvalues EBANDS = -2328.88811005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22489231 eV
energy without entropy = -416.22628145 energy(sigma->0) = -416.22535536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11997
total energy-change (2. order) :-0.2089285E+00 (-0.6573450E-03)
number of electron 674.0000009 magnetization 0.7181139
augmentation part 200.2073444 magnetization 0.8128028
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.551764 electrons x Angstroem
Tr[quadrupol] -14417.329784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008906 eV
added-field ion interaction -26.053114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72491E-01 rms(broyden)= 0.72489E-01
rms(prec ) = 0.86031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
21.6111 3.2065 3.2065 3.3132 3.3132 2.1680 2.1680 1.5827 1.2199 1.2199
1.0141 0.8772 0.8772 0.7875 0.7875 0.6527 0.6527 0.6161 0.6161 0.4797
0.4797 0.3895 0.3895 0.3974 0.1248 0.3398 0.3130 0.3130 0.3203 0.2772
0.2542 0.2542 0.2491 0.2316 0.2316 0.1984 0.1883 0.1923 0.1501 0.1739
0.1652 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.59026114
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402763.66722777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36716726
PAW double counting = 61715.19643750 -60093.89169898
entropy T*S EENTRO = 0.00084883
eigenvalues EBANDS = -2352.76901358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43382081 eV
energy without entropy = -416.43466964 energy(sigma->0) = -416.43410376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12876
total energy-change (2. order) :-0.1885706E+00 (-0.1398638E-02)
number of electron 674.0000009 magnetization 0.6002751
augmentation part 200.2013343 magnetization 0.5755177
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.527673 electrons x Angstroem
Tr[quadrupol] -14416.352331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008146 eV
added-field ion interaction -23.341231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41825E-01 rms(broyden)= 0.41818E-01
rms(prec ) = 0.47308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
21.8927 3.9471 3.2173 3.2173 2.9025 2.3681 2.3681 1.4980 1.2277 1.2277
1.0396 1.0133 1.0133 0.7945 0.7945 0.6527 0.6527 0.6294 0.6294 0.5338
0.4795 0.4795 0.3895 0.3895 0.3641 0.3641 0.1248 0.3131 0.3131 0.3017
0.2667 0.2539 0.2539 0.2478 0.2315 0.2315 0.1984 0.1883 0.1923 0.1501
0.1739 0.1652 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.30290445
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402744.82612463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03016393
PAW double counting = 61718.91019786 -60097.67102358
entropy T*S EENTRO = 0.00044816
eigenvalues EBANDS = -2374.10836235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62239137 eV
energy without entropy = -416.62283954 energy(sigma->0) = -416.62254076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11916
total energy-change (2. order) :-0.9832225E-01 (-0.5089385E-03)
number of electron 674.0000009 magnetization 0.3480085
augmentation part 200.2019756 magnetization 0.3131556
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.514533 electrons x Angstroem
Tr[quadrupol] -14415.833303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007745 eV
added-field ion interaction -22.759994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35488E-01 rms(broyden)= 0.35486E-01
rms(prec ) = 0.39715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
22.0184 4.3482 3.2179 3.2179 2.9487 2.3444 2.3444 1.6666 1.2302 1.2302
1.1090 1.1090 1.0610 0.7972 0.7972 0.6527 0.6527 0.6384 0.6384 0.6258
0.4796 0.4796 0.3895 0.3895 0.4344 0.3539 0.3539 0.1248 0.3128 0.3128
0.2989 0.2669 0.2539 0.2539 0.2450 0.2315 0.2315 0.1984 0.1883 0.1923
0.1501 0.1739 0.1652 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.88454226
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402735.13299032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88577439
PAW double counting = 61716.35563112 -60095.11285593
entropy T*S EENTRO = 0.00023216
eigenvalues EBANDS = -2384.34045209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72071362 eV
energy without entropy = -416.72094578 energy(sigma->0) = -416.72079101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11917
total energy-change (2. order) :-0.7898090E-01 (-0.4788417E-03)
number of electron 674.0000009 magnetization 0.1323464
augmentation part 200.2031894 magnetization 0.1276457
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.524610 electrons x Angstroem
Tr[quadrupol] -14414.571130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008051 eV
added-field ion interaction -41.988497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27627E-01 rms(broyden)= 0.27625E-01
rms(prec ) = 0.31090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
22.4384 5.6726 3.2404 3.2404 2.6641 1.9111 1.9111 1.5600 1.0243 1.0243
0.8347 0.8347 0.6966 0.6966 0.6743 0.6743 0.5850 0.5850 0.4742 0.4208
0.4208 0.1239 0.1239 0.3530 0.3530 0.3050 0.3050 0.3168 0.2920 0.1624
0.1651 0.1699 0.1879 0.1906 0.1970 0.2706 0.2362 0.2362 0.2484 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.65573331
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402729.53206775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79671152
PAW double counting = 61714.53569297 -60093.27799931
entropy T*S EENTRO = 0.00007458
eigenvalues EBANDS = -2370.71724462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79969452 eV
energy without entropy = -416.79976910 energy(sigma->0) = -416.79971938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12756
total energy-change (2. order) :-0.7829938E-01 (-0.9501956E-03)
number of electron 674.0000009 magnetization 0.2213531
augmentation part 200.1904348 magnetization 0.2514366
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.552237 electrons x Angstroem
Tr[quadrupol] -14414.001531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008922 eV
added-field ion interaction -54.085709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20742E-01 rms(broyden)= 0.20739E-01
rms(prec ) = 0.23564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
22.3008 7.0159 3.2283 3.2283 2.7687 1.8612 1.8612 1.7956 1.0192 1.0192
0.8655 0.8655 0.7094 0.7094 0.6769 0.6769 0.5758 0.5758 0.5145 0.5145
0.4211 0.4211 0.1243 0.1243 0.3548 0.3548 0.3067 0.3067 0.3110 0.2921
0.1620 0.1651 0.1697 0.1878 0.1901 0.1970 0.2683 0.2364 0.2364 0.2495
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.55765078
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402733.83306397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75866545
PAW double counting = 61709.76285131 -60088.39698411
entropy T*S EENTRO = 0.00077213
eigenvalues EBANDS = -2354.46729027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87799390 eV
energy without entropy = -416.87876603 energy(sigma->0) = -416.87825128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11645
total energy-change (2. order) :-0.3841115E-01 (-0.2638157E-03)
number of electron 674.0000009 magnetization 0.2409000
augmentation part 200.1875808 magnetization 0.2396003
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.552060 electrons x Angstroem
Tr[quadrupol] -14413.725802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008916 eV
added-field ion interaction -55.715474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15124E-01 rms(broyden)= 0.15123E-01
rms(prec ) = 0.15732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
22.1758 8.1715 3.2346 3.2346 2.8895 1.9135 1.9135 1.8272 1.0349 1.0349
0.9475 0.9475 0.7033 0.7033 0.7299 0.7299 0.6257 0.5823 0.5823 0.4635
0.4215 0.4215 0.1280 0.1280 0.3552 0.3552 0.3531 0.3058 0.3058 0.3010
0.2859 0.1612 0.1652 0.1698 0.1878 0.1899 0.1970 0.2678 0.2523 0.2354
0.2354 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.92789174
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402732.14091172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72528950
PAW double counting = 61711.46097086 -60090.07622500
entropy T*S EENTRO = 0.00199058
eigenvalues EBANDS = -2354.55481582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91640506 eV
energy without entropy = -416.91839564 energy(sigma->0) = -416.91706858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11880
total energy-change (2. order) :-0.4818996E-01 (-0.2432975E-03)
number of electron 674.0000009 magnetization 0.1505698
augmentation part 200.1869149 magnetization 0.1250921
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.553749 electrons x Angstroem
Tr[quadrupol] -14413.697593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008971 eV
added-field ion interaction -54.233788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16456E-01 rms(broyden)= 0.16453E-01
rms(prec ) = 0.20210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
22.2025 8.7106 3.2509 3.2509 2.9387 1.9730 1.9730 1.7601 1.0385 1.0385
1.0720 1.0720 0.7080 0.7080 0.7441 0.7441 0.6254 0.5783 0.5783 0.4994
0.4994 0.4167 0.4167 0.1357 0.1357 0.3594 0.3594 0.3064 0.3064 0.3250
0.2964 0.2836 0.2677 0.2524 0.2442 0.2356 0.2356 0.1591 0.1653 0.1697
0.1970 0.1880 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.40952312
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402731.92498043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68864310
PAW double counting = 61712.99714788 -60091.59826312
entropy T*S EENTRO = 0.00322505
eigenvalues EBANDS = -2356.27929541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96459502 eV
energy without entropy = -416.96782007 energy(sigma->0) = -416.96567004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11233
total energy-change (2. order) :-0.3224959E-01 (-0.9576572E-04)
number of electron 674.0000009 magnetization 0.0157045
augmentation part 200.1895604 magnetization -0.0020951
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.561591 electrons x Angstroem
Tr[quadrupol] -14413.761764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009227 eV
added-field ion interaction -53.326272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14535E-01 rms(broyden)= 0.14533E-01
rms(prec ) = 0.18525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4450
22.2551 9.5224 3.2408 3.2408 2.9567 1.9703 1.9703 1.9316 1.4886 1.0411
1.0411 1.0024 0.7281 0.7281 0.7672 0.7672 0.5915 0.5915 0.5839 0.5624
0.5624 0.4173 0.4173 0.4299 0.3528 0.3528 0.1364 0.1364 0.3071 0.3071
0.3151 0.2911 0.2739 0.2650 0.2513 0.2439 0.2361 0.2361 0.1590 0.1654
0.1698 0.1971 0.1880 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.31678310
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402732.46070152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66007211
PAW double counting = 61712.75750006 -60091.35943141
entropy T*S EENTRO = 0.00393368
eigenvalues EBANDS = -2356.65440542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99684461 eV
energy without entropy = -417.00077829 energy(sigma->0) = -416.99815584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11737
total energy-change (2. order) :-0.4827054E-01 (-0.1104912E-03)
number of electron 674.0000009 magnetization -0.0816565
augmentation part 200.1966453 magnetization -0.0770213
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.576847 electrons x Angstroem
Tr[quadrupol] -14413.840671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009735 eV
added-field ion interaction -53.053834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12523E-01 rms(broyden)= 0.12516E-01
rms(prec ) = 0.14286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
19.1673 9.7538 2.3044 2.3044 2.4687 2.4687 1.9787 1.1533 1.1533 1.0977
0.9691 0.9691 0.7519 0.7519 0.6273 0.6273 0.6072 0.4966 0.4966 0.0976
0.4154 0.4154 0.3819 0.3819 0.1307 0.3425 0.1655 0.1668 0.1707 0.1890
0.1956 0.3020 0.3020 0.2164 0.2865 0.2437 0.2630 0.2626 0.2524 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.58871308
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402733.31503483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61052450
PAW double counting = 61712.00874180 -60090.61847353
entropy T*S EENTRO = 0.00532039
eigenvalues EBANDS = -2356.06431134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04511515 eV
energy without entropy = -417.05043553 energy(sigma->0) = -417.04688861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.2873784E-01 (-0.4588549E-04)
number of electron 674.0000009 magnetization 0.0588947
augmentation part 200.1910871 magnetization 0.0963387
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.587999 electrons x Angstroem
Tr[quadrupol] -14413.943590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010115 eV
added-field ion interaction -52.325133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11689E-01 rms(broyden)= 0.11664E-01
rms(prec ) = 0.13556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
17.8153 11.0643 2.6320 2.6320 2.6446 2.2790 2.1087 1.1610 1.1610 1.0904
0.9844 0.9844 0.7529 0.7529 0.6667 0.6667 0.5806 0.4791 0.4791 0.0851
0.4337 0.4087 0.4087 0.3813 0.1269 0.3469 0.1694 0.1694 0.1654 0.3133
0.3019 0.3019 0.1896 0.1963 0.2106 0.2761 0.2685 0.2490 0.2490 0.2435
0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.31703354
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402734.20979415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57437882
PAW double counting = 61710.19817702 -60088.81124929
entropy T*S EENTRO = 0.00535068
eigenvalues EBANDS = -2355.88715438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07385298 eV
energy without entropy = -417.07920366 energy(sigma->0) = -417.07563654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11509
total energy-change (2. order) :-0.3034935E-01 (-0.5302422E-04)
number of electron 674.0000009 magnetization 0.0144499
augmentation part 200.1922579 magnetization 0.0148964
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.586300 electrons x Angstroem
Tr[quadrupol] -14413.985897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010056 eV
added-field ion interaction -50.424590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74841E-02 rms(broyden)= 0.74813E-02
rms(prec ) = 0.88645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
18.5997 11.2695 2.5701 2.5701 2.7060 2.3179 2.1361 1.2733 1.2733 0.9722
0.9722 0.9955 0.8398 0.7278 0.7278 0.6580 0.5518 0.5518 0.4935 0.4935
0.0849 0.4252 0.4252 0.1272 0.4013 0.3639 0.3639 0.1648 0.1692 0.1692
0.3110 0.3019 0.3019 0.1909 0.2093 0.1968 0.2789 0.2685 0.2542 0.2463
0.2463 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.21763506
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402734.42734888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55313643
PAW double counting = 61712.83568254 -60091.44875912
entropy T*S EENTRO = 0.00560680
eigenvalues EBANDS = -2357.57955997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10420233 eV
energy without entropy = -417.10980913 energy(sigma->0) = -417.10607126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9229
total energy-change (2. order) :-0.1183949E-01 (-0.9993059E-05)
number of electron 674.0000009 magnetization -0.0612439
augmentation part 200.1937862 magnetization -0.0532351
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.589819 electrons x Angstroem
Tr[quadrupol] -14414.019905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010177 eV
added-field ion interaction -50.727308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69399E-02 rms(broyden)= 0.69389E-02
rms(prec ) = 0.80380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
18.6487 11.4986 3.3376 2.6080 2.6080 2.5389 1.9673 1.5816 0.9866 0.9866
1.1057 1.1057 1.0614 0.7344 0.7344 0.6445 0.6254 0.6254 0.4809 0.4809
0.0724 0.4742 0.4244 0.4244 0.1441 0.3826 0.3624 0.3624 0.1645 0.1671
0.1685 0.1929 0.1967 0.2085 0.3008 0.3008 0.3055 0.2703 0.2703 0.2512
0.2441 0.2441 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.91479652
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402735.14854026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54280305
PAW double counting = 61712.31632577 -60090.92986371
entropy T*S EENTRO = 0.00560414
eigenvalues EBANDS = -2356.55657212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11604182 eV
energy without entropy = -417.12164596 energy(sigma->0) = -417.11790987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) :-0.8027311E-02 (-0.1295331E-04)
number of electron 674.0000009 magnetization -0.0574662
augmentation part 200.1844655 magnetization -0.0149908
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.598679 electrons x Angstroem
Tr[quadrupol] -14414.084377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010485 eV
added-field ion interaction -51.489298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10703E-01 rms(broyden)= 0.10655E-01
rms(prec ) = 0.11441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
18.8789 11.5489 3.3862 2.5820 2.5820 2.5269 1.9706 1.5746 1.1581 1.1581
0.9710 0.9710 1.0335 0.7347 0.7347 0.6492 0.6314 0.6314 0.4847 0.4847
0.0577 0.4774 0.4393 0.4393 0.1186 0.1186 0.4189 0.3885 0.3498 0.1642
0.1667 0.1806 0.1806 0.1962 0.2112 0.3087 0.3087 0.2984 0.2876 0.2710
0.2513 0.2435 0.2435 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.15249837
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402736.65895809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53407800
PAW double counting = 61710.92538439 -60089.53829771
entropy T*S EENTRO = 0.00481954
eigenvalues EBANDS = -2354.28299842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12406913 eV
energy without entropy = -417.12888867 energy(sigma->0) = -417.12567565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7331
total energy-change (2. order) :-0.5200490E-03 (-0.2571066E-05)
number of electron 674.0000009 magnetization -0.0177323
augmentation part 200.1857695 magnetization 0.0229306
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.598769 electrons x Angstroem
Tr[quadrupol] -14414.084175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010489 eV
added-field ion interaction -51.497027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93200E-02 rms(broyden)= 0.93184E-02
rms(prec ) = 0.99883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
14.1396 11.0124 3.3467 2.3378 2.3378 2.4037 1.3653 1.3653 1.0403 1.0403
0.8248 0.8248 0.7083 0.7083 0.7568 0.6546 0.0718 0.5054 0.5054 0.4683
0.4683 0.4397 0.4397 0.3856 0.1410 0.1654 0.1654 0.1697 0.3469 0.1997
0.2140 0.2610 0.2610 0.3036 0.3036 0.2854 0.2348 0.2433 0.2562 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.14476621
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402736.65329128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53400071
PAW double counting = 61710.79290389 -60089.40541862
entropy T*S EENTRO = 0.00484696
eigenvalues EBANDS = -2354.28180184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12458918 eV
energy without entropy = -417.12943614 energy(sigma->0) = -417.12620483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7404
total energy-change (2. order) : 0.8167155E-04 (-0.4405868E-05)
number of electron 674.0000009 magnetization -0.0362300
augmentation part 200.1874399 magnetization -0.0125847
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.597544 electrons x Angstroem
Tr[quadrupol] -14413.974571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010446 eV
added-field ion interaction -53.174542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55653E-02 rms(broyden)= 0.55607E-02
rms(prec ) = 0.69368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
14.1490 11.2600 3.6219 2.3906 2.3906 2.4879 1.3859 1.3859 1.1113 1.1113
0.7759 0.7759 0.8071 0.8071 0.7468 0.6532 0.5088 0.5088 0.5133 0.5133
0.4491 0.4491 0.0717 0.3868 0.1338 0.3500 0.1659 0.1659 0.1705 0.1988
0.2112 0.2112 0.3046 0.3046 0.3017 0.2432 0.2796 0.2682 0.2682 0.2519
0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.46729345
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402736.29616937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53559682
PAW double counting = 61710.94656251 -60089.55771782
entropy T*S EENTRO = 0.00472274
eigenvalues EBANDS = -2352.96420062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12450751 eV
energy without entropy = -417.12923025 energy(sigma->0) = -417.12608176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6963
total energy-change (2. order) :-0.1312243E-02 (-0.1897285E-05)
number of electron 674.0000009 magnetization -0.0201867
augmentation part 200.1842606 magnetization 0.0121864
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.600499 electrons x Angstroem
Tr[quadrupol] -14413.901728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010549 eV
added-field ion interaction -55.229092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77498E-02 rms(broyden)= 0.77443E-02
rms(prec ) = 0.94150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
14.1742 11.5707 3.6752 2.3127 2.3127 2.4848 1.4188 1.4188 1.3877 1.3877
0.9985 0.9985 0.8759 0.7142 0.6719 0.6719 0.5933 0.5004 0.5004 0.4905
0.4414 0.4414 0.0700 0.4013 0.3790 0.1361 0.3499 0.1614 0.1685 0.1651
0.1916 0.2006 0.2190 0.2190 0.3110 0.3028 0.2849 0.2394 0.2394 0.2710
0.2571 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.41264015
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402736.73515169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53480426
PAW double counting = 61710.80483905 -60089.41770792
entropy T*S EENTRO = 0.00440092
eigenvalues EBANDS = -2350.46904930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12581975 eV
energy without entropy = -417.13022067 energy(sigma->0) = -417.12728672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6956
total energy-change (2. order) :-0.1930493E-03 (-0.2306543E-05)
number of electron 674.0000009 magnetization -0.0060944
augmentation part 200.1844920 magnetization 0.0144154
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.599769 electrons x Angstroem
Tr[quadrupol] -14413.897351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010524 eV
added-field ion interaction -55.161964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50126E-02 rms(broyden)= 0.50098E-02
rms(prec ) = 0.66237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
14.0391 11.9172 3.8104 2.2472 2.2472 2.3869 1.7062 1.7062 1.3705 1.3119
1.0849 0.9942 0.9942 0.7121 0.6906 0.6906 0.5839 0.5613 0.5221 0.5221
0.4313 0.4313 0.0679 0.4255 0.3862 0.1320 0.3605 0.3413 0.1639 0.1661
0.1713 0.1864 0.2004 0.2412 0.2412 0.2171 0.3068 0.2954 0.2831 0.2677
0.2432 0.2563 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.47979405
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402736.61348994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53564599
PAW double counting = 61710.76929632 -60089.38144718
entropy T*S EENTRO = 0.00415390
eigenvalues EBANDS = -2350.65937072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12601280 eV
energy without entropy = -417.13016670 energy(sigma->0) = -417.12739744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6732
total energy-change (2. order) :-0.3433569E-03 (-0.9444376E-06)
number of electron 674.0000009 magnetization 0.0078503
augmentation part 200.1844717 magnetization 0.0231292
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.600777 electrons x Angstroem
Tr[quadrupol] -14413.810761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010559 eV
added-field ion interaction -57.047167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43679E-02 rms(broyden)= 0.43673E-02
rms(prec ) = 0.57977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
14.0591 12.2844 3.9020 2.2192 2.2192 2.3667 1.8120 1.8120 1.4658 1.2346
1.2346 1.0003 1.0003 0.7137 0.6963 0.6963 0.5974 0.5974 0.5167 0.5167
0.4761 0.4320 0.4320 0.0682 0.4104 0.3917 0.1306 0.3536 0.1648 0.1648
0.1711 0.1855 0.1991 0.2204 0.2418 0.2418 0.3120 0.3019 0.3019 0.2835
0.2679 0.2430 0.2564 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.59455529
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402736.79321324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53646519
PAW double counting = 61710.77713813 -60089.38811938
entropy T*S EENTRO = 0.00414413
eigenvalues EBANDS = -2348.59673108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12635616 eV
energy without entropy = -417.13050029 energy(sigma->0) = -417.12773754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6573
total energy-change (2. order) :-0.8217803E-04 (-0.6608146E-06)
number of electron 674.0000009 magnetization 0.0235677
augmentation part 200.1865297 magnetization 0.0281887
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.601208 electrons x Angstroem
Tr[quadrupol] -14413.725771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010574 eV
added-field ion interaction -58.881886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32939E-02 rms(broyden)= 0.32803E-02
rms(prec ) = 0.38447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
10.5804 10.5804 3.8246 2.5600 1.5081 1.5081 1.5849 1.5849 1.2865 0.9536
0.9536 0.7683 0.7683 0.7850 0.7850 0.6663 0.6015 0.4936 0.4936 0.0701
0.0919 0.4655 0.3378 0.3378 0.3700 0.3700 0.1655 0.1723 0.1822 0.1959
0.1959 0.3409 0.3256 0.3034 0.2951 0.2753 0.2583 0.2430 0.2430 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.75982101
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402736.94169051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53781455
PAW double counting = 61710.88533318 -60089.49553220
entropy T*S EENTRO = 0.00425511
eigenvalues EBANDS = -2346.61584426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12643834 eV
energy without entropy = -417.13069344 energy(sigma->0) = -417.12785671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6389
total energy-change (2. order) : 0.8210634E-04 (-0.8458654E-06)
number of electron 674.0000009 magnetization 0.0120169
augmentation part 200.1891074 magnetization 0.0099386
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.601610 electrons x Angstroem
Tr[quadrupol] -14413.737474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010588 eV
added-field ion interaction -58.921280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39605E-02 rms(broyden)= 0.39469E-02
rms(prec ) = 0.41150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
11.5386 9.1804 3.8594 2.5281 1.5637 1.5637 1.6716 1.5023 1.5023 0.9366
0.9366 0.7974 0.7974 0.7965 0.7965 0.6669 0.5928 0.5065 0.5065 0.4529
0.4529 0.4583 0.0745 0.0745 0.3810 0.3698 0.3399 0.1816 0.1816 0.1655
0.1738 0.1859 0.3125 0.3023 0.2890 0.2750 0.2570 0.2570 0.2374 0.2409
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.72041262
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402737.27550416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53940969
PAW double counting = 61711.28642920 -60089.89696372
entropy T*S EENTRO = 0.00461193
eigenvalues EBANDS = -2346.24415658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12635623 eV
energy without entropy = -417.13096816 energy(sigma->0) = -417.12789354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6429
total energy-change (2. order) :-0.2842460E-03 (-0.6067049E-06)
number of electron 674.0000009 magnetization -0.0014217
augmentation part 200.1886811 magnetization 0.0041831
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.603248 electrons x Angstroem
Tr[quadrupol] -14413.750581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010646 eV
added-field ion interaction -59.081660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16089E-02 rms(broyden)= 0.16053E-02
rms(prec ) = 0.18083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
11.9790 8.1538 3.8926 2.2865 2.2865 1.8615 1.8615 1.5082 1.5082 0.9265
0.9265 0.8292 0.8292 0.8342 0.8342 0.7228 0.5938 0.5717 0.0544 0.4688
0.4688 0.4977 0.0862 0.4306 0.4306 0.3839 0.3475 0.1655 0.1754 0.1754
0.1789 0.1858 0.2029 0.3158 0.3158 0.2871 0.2871 0.2745 0.2588 0.2391
0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.55997527
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402737.61054470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53871094
PAW double counting = 61711.14737016 -60089.75780580
entropy T*S EENTRO = 0.00473104
eigenvalues EBANDS = -2345.74848217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12664048 eV
energy without entropy = -417.13137152 energy(sigma->0) = -417.12821749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6765
total energy-change (2. order) :-0.3678345E-03 (-0.8685745E-06)
number of electron 674.0000009 magnetization -0.0009667
augmentation part 200.1877428 magnetization 0.0136864
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.605813 electrons x Angstroem
Tr[quadrupol] -14413.680329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010737 eV
added-field ion interaction -61.140357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24831E-02 rms(broyden)= 0.24739E-02
rms(prec ) = 0.24920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
11.9007 8.5239 3.9256 2.4494 2.4494 1.7823 1.7823 1.5035 1.5035 0.9247
0.9247 0.8454 0.8454 0.8704 0.8704 0.8180 0.0411 0.5867 0.5867 0.5001
0.5001 0.4446 0.4446 0.4760 0.1051 0.3845 0.1766 0.1766 0.1653 0.1712
0.1808 0.1866 0.3442 0.3489 0.3126 0.2253 0.2970 0.2845 0.2753 0.2580
0.2580 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.50118788
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402738.15462501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53820144
PAW double counting = 61710.96323714 -60089.57346051
entropy T*S EENTRO = 0.00481541
eigenvalues EBANDS = -2343.14576944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12700831 eV
energy without entropy = -417.13182372 energy(sigma->0) = -417.12861345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4991
total energy-change (2. order) :-0.1259027E-04 (-0.2927491E-06)
number of electron 674.0000009 magnetization -0.0053368
augmentation part 200.1881359 magnetization 0.0062003
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.606337 electrons x Angstroem
Tr[quadrupol] -14413.687710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010755 eV
added-field ion interaction -61.193287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12779E-02 rms(broyden)= 0.12770E-02
rms(prec ) = 0.13880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
11.9788 8.3773 4.0892 2.5270 2.5270 1.7906 1.7906 1.5059 1.5059 0.9582
0.9582 0.9159 0.9159 0.8589 0.8589 0.8069 0.6096 0.6096 0.0349 0.4674
0.4674 0.5099 0.5099 0.4786 0.1050 0.3868 0.3868 0.1802 0.1802 0.1654
0.1728 0.1728 0.1864 0.3485 0.3182 0.3153 0.2358 0.2413 0.2422 0.2619
0.2619 0.2945 0.2644 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.44823879
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402738.30522611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53868456
PAW double counting = 61710.84452549 -60089.45444696
entropy T*S EENTRO = 0.00476752
eigenvalues EBANDS = -2342.94296898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12702090 eV
energy without entropy = -417.13178842 energy(sigma->0) = -417.12861008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5367
total energy-change (2. order) :-0.8422494E-04 (-0.1691409E-06)
number of electron 674.0000009 magnetization -0.0004660
augmentation part 200.1884522 magnetization 0.0109763
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.605332 electrons x Angstroem
Tr[quadrupol] -14415.162154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010720 eV
added-field ion interaction -32.194650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19354E-02 rms(broyden)= 0.19347E-02
rms(prec ) = 0.27022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
10.3573 10.3573 3.6961 2.0977 2.0977 1.5987 1.5987 1.6298 1.3853 0.9403
0.9403 0.8340 0.8340 0.6895 0.0039 0.5715 0.5715 0.4994 0.4994 0.4665
0.4665 0.1125 0.4166 0.4166 0.3948 0.1652 0.1708 0.1765 0.1830 0.2119
0.2119 0.3463 0.3203 0.3099 0.2872 0.2750 0.2581 0.2452 0.2452 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.44691169
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402738.46159680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53840212
PAW double counting = 61710.76679765 -60089.37692779
entropy T*S EENTRO = 0.00477688
eigenvalues EBANDS = -2371.78487366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12710513 eV
energy without entropy = -417.13188200 energy(sigma->0) = -417.12869742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3443
total energy-change (2. order) : 0.2281975E-04 (-0.3744742E-07)
number of electron 674.0000009 magnetization -0.0019911
augmentation part 200.1880618 magnetization 0.0087129
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.605123 electrons x Angstroem
Tr[quadrupol] -14415.894659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010712 eV
added-field ion interaction -17.739903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14335E-02 rms(broyden)= 0.14329E-02
rms(prec ) = 0.19575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
10.5006 10.2928 3.7168 2.2524 2.0821 1.6059 1.6059 1.6987 1.3855 1.0004
1.0004 0.8355 0.8355 0.7315 0.0038 0.5894 0.5894 0.5590 0.5590 0.4895
0.4895 0.1162 0.4076 0.4076 0.3725 0.3725 0.2044 0.2044 0.1651 0.1712
0.1752 0.1830 0.3540 0.3246 0.3105 0.2883 0.2739 0.2581 0.2545 0.2452
0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.90166582
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402738.46942121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53856555
PAW double counting = 61710.80186674 -60089.41176376
entropy T*S EENTRO = 0.00474002
eigenvalues EBANDS = -2386.23214026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12708231 eV
energy without entropy = -417.13182233 energy(sigma->0) = -417.12866231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3409
total energy-change (2. order) :-0.3304117E-04 (-0.3084305E-07)
number of electron 674.0000009 magnetization -0.0019067
augmentation part 200.1871658 magnetization 0.0113467
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.605805 electrons x Angstroem
Tr[quadrupol] -14416.263463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010737 eV
added-field ion interaction -10.529947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17570E-02 rms(broyden)= 0.17536E-02
rms(prec ) = 0.17940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
10.5428 10.5428 3.7436 2.3313 2.0762 1.6719 1.6719 1.7312 1.4653 1.0697
1.0697 0.9062 0.8043 0.8043 0.0023 0.6186 0.5946 0.5946 0.5317 0.4853
0.4853 0.1170 0.4675 0.3934 0.3934 0.4121 0.2059 0.2059 0.1651 0.1701
0.1765 0.1832 0.3505 0.3260 0.3164 0.2957 0.2828 0.2733 0.2591 0.2468
0.2468 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.11159763
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402738.48710836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53840539
PAW double counting = 61710.79230435 -60089.40229139
entropy T*S EENTRO = 0.00467795
eigenvalues EBANDS = -2393.42410571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12711535 eV
energy without entropy = -417.13179330 energy(sigma->0) = -417.12867466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5545
total energy-change (2. order) : 0.8715069E-06 (-0.2209252E-06)
number of electron 674.0000009 magnetization -0.0019067
augmentation part 200.1871658 magnetization 0.0113467
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.606748 electrons x Angstroem
Tr[quadrupol] -14416.356677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010770 eV
added-field ion interaction -8.736033 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.90547810
Ewald energy TEWEN = 352693.78877148
-Hartree energ DENC = -402738.46795440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53853358
PAW double counting = 61710.78413097 -60089.39437248
entropy T*S EENTRO = 0.00458892
eigenvalues EBANDS = -2395.23692396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12711448 eV
energy without entropy = -417.13170340 energy(sigma->0) = -417.12864412
--------------------------------------------------------------------------------------------------------
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 -73.6198 2 -73.6107 3 -73.6109 4 -73.6129 5 -73.6224
6 -73.6171 7 -73.6170 8 -73.6205 9 -73.6214 10 -73.6098
11 -73.6196 12 -73.6039 13 -73.6165 14 -73.6022 15 -73.6266
16 -73.6167 17 -74.1309 18 -74.1452 19 -74.1350 20 -74.1314
21 -74.1243 22 -74.1365 23 -74.1364 24 -74.1549 25 -74.1377
26 -74.1266 27 -74.1292 28 -74.1287 29 -74.1328 30 -74.1337
31 -74.1315 32 -74.1483 33 -74.1899 34 -74.1290 35 -74.1586
36 -74.1417 37 -74.1204 38 -74.1244 39 -74.1294 40 -74.1246
41 -74.1458 42 -74.1296 43 -74.1330 44 -74.1380 45 -74.1248
46 -74.1346 47 -74.1482 48 -74.1202 49 -73.7782 50 -73.5803
51 -73.6370 52 -73.6008 53 -73.6514 54 -73.6076 55 -73.6330
56 -73.6229 57 -73.6096 58 -73.6290 59 -73.6180 60 -73.6280
61 -73.6478 62 -73.6585 63 -73.6206 64 -73.6293 65 -40.3469
66 -39.9695 67 -39.5011 68 -39.8067 69 -76.8354 70 -76.0001
71 -77.3663 72 -77.4361 73 -95.5406
E-fermi : 0.0337 XC(G=0): -5.1407 alpha+bet : -5.3968
Fermi energy: 0.0337347281
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0900 1.00000
2 -21.7318 1.00000
3 -21.3581 1.00000
4 -20.5497 1.00000
5 -11.3073 1.00000
6 -9.5734 1.00000
7 -9.1378 1.00000
8 -8.4284 1.00000
9 -8.2055 1.00000
10 -7.7370 1.00000
11 -7.7348 1.00000
12 -7.7346 1.00000
13 -7.7273 1.00000
14 -7.7235 1.00000
15 -7.7232 1.00000
16 -7.5248 1.00000
17 -7.4718 1.00000
18 -7.3058 1.00000
19 -7.0976 1.00000
20 -7.0447 1.00000
21 -6.8028 1.00000
22 -6.8026 1.00000
23 -6.7989 1.00000
24 -6.6649 1.00000
25 -6.6593 1.00000
26 -6.6580 1.00000
27 -6.6548 1.00000
28 -6.6492 1.00000
29 -6.6407 1.00000
30 -6.6379 1.00000
31 -6.6337 1.00000
32 -6.6318 1.00000
33 -6.2213 1.00000
34 -6.1964 1.00000
35 -6.1940 1.00000
36 -6.1029 1.00000
37 -5.9082 1.00000
38 -5.9031 1.00000
39 -5.8982 1.00000
40 -5.8947 1.00000
41 -5.8897 1.00000
42 -5.8884 1.00000
43 -5.8860 1.00000
44 -5.8834 1.00000
45 -5.8827 1.00000
46 -5.8809 1.00000
47 -5.8784 1.00000
48 -5.8756 1.00000
49 -5.8727 1.00000
50 -5.8722 1.00000
51 -5.8572 1.00000
52 -5.7947 1.00000
53 -5.7865 1.00000
54 -5.7774 1.00000
55 -5.7317 1.00000
56 -5.7275 1.00000
57 -5.7257 1.00000
58 -5.7232 1.00000
59 -5.7205 1.00000
60 -5.7089 1.00000
61 -5.5506 1.00000
62 -5.5354 1.00000
63 -5.5327 1.00000
64 -5.5307 1.00000
65 -5.5247 1.00000
66 -5.5211 1.00000
67 -5.4142 1.00000
68 -5.4069 1.00000
69 -5.4037 1.00000
70 -5.4015 1.00000
71 -5.3995 1.00000
72 -5.3976 1.00000
73 -5.0726 1.00000
74 -5.0631 1.00000
75 -5.0575 1.00000
76 -5.0561 1.00000
77 -5.0548 1.00000
78 -5.0530 1.00000
79 -4.9925 1.00000
80 -4.9666 1.00000
81 -4.9594 1.00000
82 -4.9465 1.00000
83 -4.9056 1.00000
84 -4.8998 1.00000
85 -4.8915 1.00000
86 -4.8893 1.00000
87 -4.8860 1.00000
88 -4.8615 1.00000
89 -4.8563 1.00000
90 -4.8537 1.00000
91 -4.8499 1.00000
92 -4.8477 1.00000
93 -4.8444 1.00000
94 -4.7723 1.00000
95 -4.6690 1.00000
96 -4.6009 1.00000
97 -4.4592 1.00000
98 -4.4465 1.00000
99 -4.4409 1.00000
100 -4.4393 1.00000
101 -4.4335 1.00000
102 -4.4114 1.00000
103 -4.3964 1.00000
104 -4.3923 1.00000
105 -4.3902 1.00000
106 -4.3844 1.00000
107 -4.3819 1.00000
108 -4.3810 1.00000
109 -4.3782 1.00000
110 -4.3765 1.00000
111 -4.3750 1.00000
112 -4.3727 1.00000
113 -4.3659 1.00000
114 -4.2945 1.00000
115 -4.2537 1.00000
116 -4.2493 1.00000
117 -4.2465 1.00000
118 -4.2444 1.00000
119 -4.2395 1.00000
120 -4.2183 1.00000
121 -4.0115 1.00000
122 -3.9888 1.00000
123 -3.9693 1.00000
124 -3.9573 1.00000
125 -3.9546 1.00000
126 -3.9492 1.00000
127 -3.9453 1.00000
128 -3.9413 1.00000
129 -3.9397 1.00000
130 -3.9117 1.00000
131 -3.8693 1.00000
132 -3.8683 1.00000
133 -3.8642 1.00000
134 -3.8254 1.00000
135 -3.8108 1.00000
136 -3.8038 1.00000
137 -3.8008 1.00000
138 -3.7922 1.00000
139 -3.7883 1.00000
140 -3.7841 1.00000
141 -3.6708 1.00000
142 -3.6577 1.00000
143 -3.6543 1.00000
144 -3.6512 1.00000
145 -3.6478 1.00000
146 -3.6421 1.00000
147 -3.6350 1.00000
148 -3.6326 1.00000
149 -3.6265 1.00000
150 -3.5234 1.00000
151 -3.5221 1.00000
152 -3.4316 1.00000
153 -3.4241 1.00000
154 -3.4221 1.00000
155 -3.4199 1.00000
156 -3.4125 1.00000
157 -3.4077 1.00000
158 -3.3498 1.00000
159 -3.3315 1.00000
160 -3.3286 1.00000
161 -3.3229 1.00000
162 -3.2576 1.00000
163 -3.1702 1.00000
164 -3.1701 1.00000
165 -3.1673 1.00000
166 -3.1653 1.00000
167 -3.1591 1.00000
168 -3.1521 1.00000
169 -3.0730 1.00000
170 -3.0677 1.00000
171 -3.0659 1.00000
172 -3.0598 1.00000
173 -3.0518 1.00000
174 -3.0484 1.00000
175 -3.0373 1.00000
176 -3.0080 1.00000
177 -3.0053 1.00000
178 -2.9952 1.00000
179 -2.9872 1.00000
180 -2.9794 1.00000
181 -2.9738 1.00000
182 -2.9718 1.00000
183 -2.9697 1.00000
184 -2.9677 1.00000
185 -2.9637 1.00000
186 -2.9606 1.00000
187 -2.9574 1.00000
188 -2.9549 1.00000
189 -2.9522 1.00000
190 -2.9512 1.00000
191 -2.9478 1.00000
192 -2.9449 1.00000
193 -2.9381 1.00000
194 -2.9369 1.00000
195 -2.9286 1.00000
196 -2.9001 1.00000
197 -2.8389 1.00000
198 -2.8298 1.00000
199 -2.8260 1.00000
200 -2.8219 1.00000
201 -2.8184 1.00000
202 -2.8017 1.00000
203 -2.7844 1.00000
204 -2.7735 1.00000
205 -2.7600 1.00000
206 -2.7553 1.00000
207 -2.7471 1.00000
208 -2.7063 1.00000
209 -2.6906 1.00000
210 -2.6763 1.00000
211 -2.6693 1.00000
212 -2.6635 1.00000
213 -2.6525 1.00000
214 -2.6440 1.00000
215 -2.6383 1.00000
216 -2.6299 1.00000
217 -2.4528 1.00000
218 -2.3500 1.00000
219 -2.2706 1.00000
220 -2.2661 1.00000
221 -2.2585 1.00000
222 -2.2546 1.00000
223 -2.2521 1.00000
224 -2.2500 1.00000
225 -2.2016 1.00000
226 -2.1980 1.00000
227 -2.1927 1.00000
228 -2.1911 1.00000
229 -2.1858 1.00000
230 -2.1845 1.00000
231 -2.1388 1.00000
232 -2.1375 1.00000
233 -2.1315 1.00000
234 -2.0784 1.00000
235 -2.0644 1.00000
236 -2.0445 1.00000
237 -1.9958 1.00000
238 -1.9924 1.00000
239 -1.9890 1.00000
240 -1.9836 1.00000
241 -1.9800 1.00000
242 -1.9731 1.00000
243 -1.9104 1.00000
244 -1.9007 1.00000
245 -1.8979 1.00000
246 -1.8935 1.00000
247 -1.8288 1.00000
248 -1.7828 1.00000
249 -1.6316 1.00000
250 -1.6148 1.00000
251 -1.6016 1.00000
252 -1.5948 1.00000
253 -1.5938 1.00000
254 -1.5875 1.00000
255 -1.5494 1.00000
256 -1.5446 1.00000
257 -1.5345 1.00000
258 -1.5225 1.00000
259 -1.5149 1.00000
260 -1.5107 1.00000
261 -1.5098 1.00000
262 -1.5053 1.00000
263 -1.4848 1.00000
264 -1.4811 1.00000
265 -1.4778 1.00000
266 -1.4772 1.00000
267 -1.4696 1.00000
268 -1.4624 1.00000
269 -1.3224 1.00000
270 -1.3108 1.00000
271 -1.3057 1.00000
272 -1.3001 1.00000
273 -1.2917 1.00000
274 -1.2881 1.00000
275 -1.2664 1.00000
276 -1.2446 1.00000
277 -1.2395 1.00000
278 -1.2354 1.00000
279 -1.2223 1.00000
280 -1.1968 1.00000
281 -1.1908 1.00000
282 -1.1867 1.00000
283 -1.1842 1.00000
284 -1.1788 1.00000
285 -1.1556 1.00000
286 -1.1518 1.00000
287 -1.0730 1.00000
288 -1.0488 1.00000
289 -1.0332 1.00000
290 -1.0265 1.00000
291 -1.0233 1.00000
292 -1.0159 1.00000
293 -1.0145 1.00000
294 -0.9998 1.00000
295 -0.9140 1.00000
296 -0.9107 1.00000
297 -0.9098 1.00000
298 -0.7338 1.00000
299 -0.7284 1.00000
300 -0.6850 1.00000
301 -0.5173 1.00000
302 -0.5143 1.00000
303 -0.5027 1.00000
304 -0.5004 1.00000
305 -0.4973 1.00000
306 -0.4952 1.00000
307 -0.4394 1.00000
308 -0.4369 1.00000
309 -0.3798 1.00000
310 -0.3191 1.00000
311 -0.3043 1.00000
312 -0.2996 1.00000
313 -0.2938 1.00000
314 -0.2690 1.00000
315 -0.2486 1.00000
316 -0.1876 1.00000
317 -0.1671 1.00000
318 -0.1425 1.00000
319 -0.0993 1.00055
320 -0.0975 1.00065
321 -0.0956 1.00078
322 0.0106 0.84853
323 0.0139 0.80861
324 0.0619 0.09756
325 0.0625 0.09153
326 0.0640 0.07730
327 0.0689 0.03930
328 0.0713 0.02335
329 0.0749 0.00415
330 0.0791 -0.01252
331 0.0799 -0.01508
332 0.0826 -0.02251
333 0.0885 -0.03238
334 0.0919 -0.03483
335 0.0989 -0.03459
336 0.1129 -0.02385
337 0.1331 -0.00835
338 0.1339 -0.00790
339 0.1349 -0.00741
340 0.2703 -0.00000
341 0.2866 -0.00000
342 0.2944 -0.00000
343 0.2993 -0.00000
344 0.3090 -0.00000
345 0.3128 -0.00000
346 0.3151 -0.00000
347 0.3295 -0.00000
348 0.3315 -0.00000
349 0.3329 -0.00000
350 0.3381 -0.00000
351 0.3405 -0.00000
352 0.3422 -0.00000
353 0.3777 -0.00000
354 0.4451 -0.00000
355 0.6126 -0.00000
356 0.6139 -0.00000
357 0.6182 -0.00000
358 0.6456 -0.00000
359 0.6463 -0.00000
360 0.6470 -0.00000
361 0.7289 -0.00000
362 0.9776 -0.00000
363 0.9872 -0.00000
364 1.0186 -0.00000
365 2.0973 0.00000
366 2.0991 0.00000
367 2.1001 0.00000
368 2.1011 0.00000
369 2.1032 0.00000
370 2.1052 0.00000
371 2.3399 0.00000
372 2.3799 0.00000
373 2.3925 0.00000
374 2.4028 0.00000
375 2.4146 0.00000
376 2.4220 0.00000
377 2.4438 0.00000
378 2.4704 0.00000
379 2.5603 0.00000
380 2.6229 0.00000
381 2.6352 0.00000
382 2.6387 0.00000
383 2.6402 0.00000
384 2.6656 0.00000
385 2.6921 0.00000
386 2.7668 0.00000
387 2.7749 0.00000
388 2.7855 0.00000
389 3.1093 0.00000
390 3.1172 0.00000
391 3.1245 0.00000
392 3.7066 0.00000
393 3.7317 0.00000
394 3.7453 0.00000
395 3.7519 0.00000
396 3.7852 0.00000
397 3.8352 0.00000
398 3.9643 0.00000
399 4.4233 0.00000
400 4.5679 0.00000
401 4.6052 0.00000
402 4.6481 0.00000
403 4.6968 0.00000
404 4.7168 0.00000
405 4.8260 0.00000
406 5.0226 0.00000
407 5.1796 0.00000
408 5.4536 0.00000
409 5.5680 0.00000
410 5.5914 0.00000
411 5.6017 0.00000
412 5.6146 0.00000
413 5.6496 0.00000
414 5.6527 0.00000
415 5.7020 0.00000
416 5.7551 0.00000
417 5.9398 0.00000
418 5.9552 0.00000
419 6.0397 0.00000
420 6.0535 0.00000
421 6.0854 0.00000
422 6.1087 0.00000
423 6.1381 0.00000
424 6.1604 0.00000
425 6.1682 0.00000
426 6.2258 0.00000
427 6.4010 0.00000
428 6.4680 0.00000
429 6.5015 0.00000
430 6.5597 0.00000
431 6.6024 0.00000
432 6.6219 0.00000
433 6.6262 0.00000
434 6.6529 0.00000
435 6.6637 0.00000
436 6.7396 0.00000
437 6.8561 0.00000
438 7.1241 0.00000
439 7.1736 0.00000
440 7.2223 0.00000
441 7.2535 0.00000
442 7.2822 0.00000
443 7.3401 0.00000
444 7.3640 0.00000
445 7.3940 0.00000
446 7.4237 0.00000
447 7.4496 0.00000
448 7.4984 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.0899 1.00000
2 -21.7317 1.00000
3 -21.3580 1.00000
4 -20.5496 1.00000
5 -11.3073 1.00000
6 -9.3333 1.00000
7 -9.1352 1.00000
8 -8.6451 1.00000
9 -8.4278 1.00000
10 -8.0370 1.00000
11 -8.0338 1.00000
12 -7.9671 1.00000
13 -7.5255 1.00000
14 -7.4740 1.00000
15 -7.3285 1.00000
16 -7.3055 1.00000
17 -7.1465 1.00000
18 -7.1455 1.00000
19 -7.0173 1.00000
20 -6.8560 1.00000
21 -6.8152 1.00000
22 -6.8112 1.00000
23 -6.8069 1.00000
24 -6.7990 1.00000
25 -6.6321 1.00000
26 -6.6298 1.00000
27 -6.5741 1.00000
28 -6.4731 1.00000
29 -6.4710 1.00000
30 -6.4363 1.00000
31 -6.4083 1.00000
32 -6.4063 1.00000
33 -6.3206 1.00000
34 -6.3030 1.00000
35 -6.2745 1.00000
36 -6.2015 1.00000
37 -6.1913 1.00000
38 -6.1808 1.00000
39 -6.1226 1.00000
40 -6.0788 1.00000
41 -6.0698 1.00000
42 -6.0514 1.00000
43 -6.0431 1.00000
44 -6.0266 1.00000
45 -5.9332 1.00000
46 -5.9233 1.00000
47 -5.9151 1.00000
48 -5.8775 1.00000
49 -5.8324 1.00000
50 -5.8243 1.00000
51 -5.7600 1.00000
52 -5.7569 1.00000
53 -5.7346 1.00000
54 -5.7256 1.00000
55 -5.7088 1.00000
56 -5.7000 1.00000
57 -5.6873 1.00000
58 -5.6819 1.00000
59 -5.6736 1.00000
60 -5.6688 1.00000
61 -5.6632 1.00000
62 -5.6540 1.00000
63 -5.6491 1.00000
64 -5.6467 1.00000
65 -5.5738 1.00000
66 -5.5659 1.00000
67 -5.5009 1.00000
68 -5.4944 1.00000
69 -5.4373 1.00000
70 -5.4099 1.00000
71 -5.3985 1.00000
72 -5.3310 1.00000
73 -5.3188 1.00000
74 -5.3088 1.00000
75 -5.3063 1.00000
76 -5.2424 1.00000
77 -5.2410 1.00000
78 -5.1229 1.00000
79 -5.1172 1.00000
80 -5.0238 1.00000
81 -5.0058 1.00000
82 -4.9589 1.00000
83 -4.9426 1.00000
84 -4.9160 1.00000
85 -4.8996 1.00000
86 -4.8816 1.00000
87 -4.8304 1.00000
88 -4.8017 1.00000
89 -4.7881 1.00000
90 -4.7711 1.00000
91 -4.7641 1.00000
92 -4.7353 1.00000
93 -4.7199 1.00000
94 -4.7085 1.00000
95 -4.6926 1.00000
96 -4.6687 1.00000
97 -4.6599 1.00000
98 -4.6140 1.00000
99 -4.5989 1.00000
100 -4.5634 1.00000
101 -4.5416 1.00000
102 -4.4988 1.00000
103 -4.4931 1.00000
104 -4.4834 1.00000
105 -4.4620 1.00000
106 -4.4518 1.00000
107 -4.4295 1.00000
108 -4.4178 1.00000
109 -4.3863 1.00000
110 -4.3442 1.00000
111 -4.3340 1.00000
112 -4.3028 1.00000
113 -4.2928 1.00000
114 -4.2731 1.00000
115 -4.2492 1.00000
116 -4.2202 1.00000
117 -4.2112 1.00000
118 -4.1737 1.00000
119 -4.0862 1.00000
120 -4.0827 1.00000
121 -4.0670 1.00000
122 -4.0412 1.00000
123 -4.0370 1.00000
124 -3.9966 1.00000
125 -3.9710 1.00000
126 -3.9539 1.00000
127 -3.8932 1.00000
128 -3.8798 1.00000
129 -3.8776 1.00000
130 -3.8703 1.00000
131 -3.8518 1.00000
132 -3.8312 1.00000
133 -3.7846 1.00000
134 -3.7745 1.00000
135 -3.7694 1.00000
136 -3.7628 1.00000
137 -3.7543 1.00000
138 -3.7230 1.00000
139 -3.7060 1.00000
140 -3.6937 1.00000
141 -3.6750 1.00000
142 -3.6672 1.00000
143 -3.6512 1.00000
144 -3.6430 1.00000
145 -3.6116 1.00000
146 -3.6032 1.00000
147 -3.5707 1.00000
148 -3.4931 1.00000
149 -3.4814 1.00000
150 -3.4705 1.00000
151 -3.4646 1.00000
152 -3.4593 1.00000
153 -3.4524 1.00000
154 -3.4299 1.00000
155 -3.4115 1.00000
156 -3.3824 1.00000
157 -3.3709 1.00000
158 -3.3687 1.00000
159 -3.3430 1.00000
160 -3.3386 1.00000
161 -3.3208 1.00000
162 -3.3062 1.00000
163 -3.2860 1.00000
164 -3.2721 1.00000
165 -3.2575 1.00000
166 -3.2547 1.00000
167 -3.2471 1.00000
168 -3.2294 1.00000
169 -3.2126 1.00000
170 -3.1975 1.00000
171 -3.1907 1.00000
172 -3.1756 1.00000
173 -3.1494 1.00000
174 -3.1410 1.00000
175 -3.1248 1.00000
176 -3.1071 1.00000
177 -3.0984 1.00000
178 -3.0916 1.00000
179 -3.0821 1.00000
180 -3.0670 1.00000
181 -3.0597 1.00000
182 -3.0430 1.00000
183 -3.0268 1.00000
184 -2.9952 1.00000
185 -2.9760 1.00000
186 -2.9650 1.00000
187 -2.9512 1.00000
188 -2.9387 1.00000
189 -2.9341 1.00000
190 -2.9230 1.00000
191 -2.9099 1.00000
192 -2.9081 1.00000
193 -2.9009 1.00000
194 -2.8932 1.00000
195 -2.8849 1.00000
196 -2.8698 1.00000
197 -2.8660 1.00000
198 -2.8586 1.00000
199 -2.8123 1.00000
200 -2.7931 1.00000
201 -2.7575 1.00000
202 -2.7106 1.00000
203 -2.6857 1.00000
204 -2.6515 1.00000
205 -2.6166 1.00000
206 -2.6039 1.00000
207 -2.5950 1.00000
208 -2.5822 1.00000
209 -2.5623 1.00000
210 -2.5000 1.00000
211 -2.4823 1.00000
212 -2.4799 1.00000
213 -2.4720 1.00000
214 -2.4619 1.00000
215 -2.4430 1.00000
216 -2.3218 1.00000
217 -2.3130 1.00000
218 -2.3056 1.00000
219 -2.2966 1.00000
220 -2.2699 1.00000
221 -2.2485 1.00000
222 -2.1503 1.00000
223 -2.1474 1.00000
224 -2.1428 1.00000
225 -2.1366 1.00000
226 -2.1303 1.00000
227 -2.1281 1.00000
228 -2.1246 1.00000
229 -2.1109 1.00000
230 -2.1001 1.00000
231 -2.0958 1.00000
232 -2.0790 1.00000
233 -2.0622 1.00000
234 -2.0422 1.00000
235 -2.0271 1.00000
236 -2.0174 1.00000
237 -2.0080 1.00000
238 -1.9397 1.00000
239 -1.9298 1.00000
240 -1.9218 1.00000
241 -1.9115 1.00000
242 -1.8801 1.00000
243 -1.8647 1.00000
244 -1.8270 1.00000
245 -1.7928 1.00000
246 -1.7544 1.00000
247 -1.7295 1.00000
248 -1.7024 1.00000
249 -1.6851 1.00000
250 -1.6800 1.00000
251 -1.6603 1.00000
252 -1.6422 1.00000
253 -1.5747 1.00000
254 -1.5531 1.00000
255 -1.5452 1.00000
256 -1.5168 1.00000
257 -1.4750 1.00000
258 -1.4680 1.00000
259 -1.3879 1.00000
260 -1.3649 1.00000
261 -1.3594 1.00000
262 -1.3451 1.00000
263 -1.3318 1.00000
264 -1.3259 1.00000
265 -1.3108 1.00000
266 -1.2766 1.00000
267 -1.2669 1.00000
268 -1.1978 1.00000
269 -1.1782 1.00000
270 -1.1606 1.00000
271 -1.1565 1.00000
272 -1.1440 1.00000
273 -1.1382 1.00000
274 -1.1051 1.00000
275 -1.0862 1.00000
276 -1.0793 1.00000
277 -1.0727 1.00000
278 -1.0659 1.00000
279 -1.0614 1.00000
280 -1.0520 1.00000
281 -1.0298 1.00000
282 -1.0252 1.00000
283 -0.9946 1.00000
284 -0.9835 1.00000
285 -0.9703 1.00000
286 -0.9445 1.00000
287 -0.9347 1.00000
288 -0.9130 1.00000
289 -0.8968 1.00000
290 -0.8692 1.00000
291 -0.8582 1.00000
292 -0.8172 1.00000
293 -0.8027 1.00000
294 -0.8009 1.00000
295 -0.7972 1.00000
296 -0.7884 1.00000
297 -0.7462 1.00000
298 -0.6451 1.00000
299 -0.6366 1.00000
300 -0.5994 1.00000
301 -0.5867 1.00000
302 -0.5788 1.00000
303 -0.5724 1.00000
304 -0.5452 1.00000
305 -0.5269 1.00000
306 -0.5077 1.00000
307 -0.4697 1.00000
308 -0.4608 1.00000
309 -0.4430 1.00000
310 -0.4156 1.00000
311 -0.3974 1.00000
312 -0.3919 1.00000
313 -0.3756 1.00000
314 -0.3444 1.00000
315 -0.3320 1.00000
316 -0.3280 1.00000
317 -0.2870 1.00000
318 -0.2787 1.00000
319 -0.2738 1.00000
320 -0.2489 1.00000
321 -0.2217 1.00000
322 -0.2086 1.00000
323 -0.1791 1.00000
324 -0.1703 1.00000
325 -0.1562 1.00000
326 -0.1515 1.00000
327 -0.1446 1.00000
328 -0.1362 1.00001
329 -0.1275 1.00003
330 -0.0985 1.00059
331 -0.0955 1.00079
332 -0.0891 1.00140
333 -0.0821 1.00253
334 -0.0755 1.00421
335 -0.0686 1.00685
336 -0.0460 1.02329
337 0.0222 0.69016
338 0.0412 0.37530
339 0.0473 0.27890
340 0.0524 0.20668
341 0.0979 -0.03497
342 0.1010 -0.03355
343 0.1071 -0.02906
344 0.1123 -0.02437
345 0.1170 -0.02007
346 0.1226 -0.01529
347 0.1272 -0.01188
348 0.1484 -0.00277
349 0.1498 -0.00248
350 0.2650 -0.00000
351 0.3071 -0.00000
352 0.3198 -0.00000
353 0.3375 -0.00000
354 0.3424 -0.00000
355 0.3662 -0.00000
356 0.3725 -0.00000
357 0.3817 -0.00000
358 0.5816 -0.00000
359 0.6898 -0.00000
360 0.7081 -0.00000
361 0.7122 -0.00000
362 0.8039 -0.00000
363 0.8500 -0.00000
364 0.8865 -0.00000
365 0.9030 -0.00000
366 0.9778 -0.00000
367 1.5161 0.00000
368 1.6478 0.00000
369 1.6528 0.00000
370 1.7313 0.00000
371 1.8125 0.00000
372 1.9101 0.00000
373 1.9701 0.00000
374 2.0166 0.00000
375 2.0207 0.00000
376 2.1065 0.00000
377 2.1930 0.00000
378 2.3477 0.00000
379 2.3540 0.00000
380 2.5281 0.00000
381 2.5393 0.00000
382 2.9751 0.00000
383 3.0075 0.00000
384 3.0359 0.00000
385 3.0718 0.00000
386 3.2186 0.00000
387 3.3030 0.00000
388 3.5623 0.00000
389 3.5657 0.00000
390 3.5976 0.00000
391 3.6239 0.00000
392 3.9888 0.00000
393 3.9993 0.00000
394 4.0631 0.00000
395 4.1845 0.00000
396 4.2170 0.00000
397 4.2921 0.00000
398 4.3433 0.00000
399 4.3724 0.00000
400 4.4822 0.00000
401 4.5094 0.00000
402 4.5404 0.00000
403 4.7689 0.00000
404 5.2708 0.00000
405 5.2916 0.00000
406 5.2966 0.00000
407 5.4148 0.00000
408 5.4782 0.00000
409 5.4976 0.00000
410 5.5233 0.00000
411 5.5574 0.00000
412 5.6493 0.00000
413 5.6531 0.00000
414 5.7041 0.00000
415 5.7454 0.00000
416 5.7775 0.00000
417 5.8449 0.00000
418 5.9402 0.00000
419 5.9860 0.00000
420 6.0518 0.00000
421 6.0800 0.00000
422 6.1643 0.00000
423 6.2015 0.00000
424 6.2147 0.00000
425 6.2234 0.00000
426 6.2295 0.00000
427 6.2424 0.00000
428 6.2702 0.00000
429 6.3095 0.00000
430 6.3238 0.00000
431 6.3664 0.00000
432 6.5446 0.00000
433 6.6079 0.00000
434 6.6960 0.00000
435 6.7947 0.00000
436 6.8100 0.00000
437 6.8626 0.00000
438 6.9173 0.00000
439 6.9392 0.00000
440 6.9594 0.00000
441 7.0008 0.00000
442 7.0305 0.00000
443 7.0486 0.00000
444 7.0827 0.00000
445 7.1172 0.00000
446 7.1370 0.00000
447 7.1861 0.00000
448 7.2100 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0899 1.00000
2 -21.7318 1.00000
3 -21.3580 1.00000
4 -20.5495 1.00000
5 -11.3072 1.00000
6 -9.3330 1.00000
7 -9.1353 1.00000
8 -8.6459 1.00000
9 -8.4274 1.00000
10 -8.0362 1.00000
11 -8.0338 1.00000
12 -7.9672 1.00000
13 -7.5254 1.00000
14 -7.4735 1.00000
15 -7.3311 1.00000
16 -7.3047 1.00000
17 -7.1462 1.00000
18 -7.1449 1.00000
19 -7.0189 1.00000
20 -6.8561 1.00000
21 -6.8154 1.00000
22 -6.8133 1.00000
23 -6.8021 1.00000
24 -6.7993 1.00000
25 -6.6311 1.00000
26 -6.6282 1.00000
27 -6.5744 1.00000
28 -6.4736 1.00000
29 -6.4715 1.00000
30 -6.4402 1.00000
31 -6.4081 1.00000
32 -6.4051 1.00000
33 -6.3111 1.00000
34 -6.3030 1.00000
35 -6.2752 1.00000
36 -6.2003 1.00000
37 -6.1886 1.00000
38 -6.1846 1.00000
39 -6.1375 1.00000
40 -6.0789 1.00000
41 -6.0696 1.00000
42 -6.0558 1.00000
43 -6.0428 1.00000
44 -6.0319 1.00000
45 -5.9351 1.00000
46 -5.9285 1.00000
47 -5.9065 1.00000
48 -5.8585 1.00000
49 -5.8273 1.00000
50 -5.8243 1.00000
51 -5.7608 1.00000
52 -5.7586 1.00000
53 -5.7354 1.00000
54 -5.7302 1.00000
55 -5.7117 1.00000
56 -5.7057 1.00000
57 -5.6882 1.00000
58 -5.6747 1.00000
59 -5.6708 1.00000
60 -5.6662 1.00000
61 -5.6582 1.00000
62 -5.6552 1.00000
63 -5.6511 1.00000
64 -5.6423 1.00000
65 -5.5778 1.00000
66 -5.5696 1.00000
67 -5.5003 1.00000
68 -5.4971 1.00000
69 -5.4348 1.00000
70 -5.4082 1.00000
71 -5.4024 1.00000
72 -5.3300 1.00000
73 -5.3207 1.00000
74 -5.3104 1.00000
75 -5.3068 1.00000
76 -5.2436 1.00000
77 -5.2412 1.00000
78 -5.1234 1.00000
79 -5.1211 1.00000
80 -5.0189 1.00000
81 -5.0058 1.00000
82 -4.9451 1.00000
83 -4.9430 1.00000
84 -4.9165 1.00000
85 -4.8993 1.00000
86 -4.8895 1.00000
87 -4.8470 1.00000
88 -4.7987 1.00000
89 -4.7853 1.00000
90 -4.7692 1.00000
91 -4.7589 1.00000
92 -4.7279 1.00000
93 -4.7223 1.00000
94 -4.7063 1.00000
95 -4.6941 1.00000
96 -4.6777 1.00000
97 -4.6658 1.00000
98 -4.6066 1.00000
99 -4.6006 1.00000
100 -4.5589 1.00000
101 -4.5415 1.00000
102 -4.5150 1.00000
103 -4.4938 1.00000
104 -4.4789 1.00000
105 -4.4606 1.00000
106 -4.4575 1.00000
107 -4.4412 1.00000
108 -4.4167 1.00000
109 -4.3576 1.00000
110 -4.3402 1.00000
111 -4.3383 1.00000
112 -4.3067 1.00000
113 -4.2960 1.00000
114 -4.2758 1.00000
115 -4.2352 1.00000
116 -4.2210 1.00000
117 -4.2170 1.00000
118 -4.1730 1.00000
119 -4.0857 1.00000
120 -4.0833 1.00000
121 -4.0721 1.00000
122 -4.0402 1.00000
123 -4.0323 1.00000
124 -3.9942 1.00000
125 -3.9722 1.00000
126 -3.9571 1.00000
127 -3.8931 1.00000
128 -3.8827 1.00000
129 -3.8777 1.00000
130 -3.8638 1.00000
131 -3.8419 1.00000
132 -3.8315 1.00000
133 -3.7803 1.00000
134 -3.7752 1.00000
135 -3.7691 1.00000
136 -3.7658 1.00000
137 -3.7550 1.00000
138 -3.7275 1.00000
139 -3.7076 1.00000
140 -3.6943 1.00000
141 -3.6795 1.00000
142 -3.6663 1.00000
143 -3.6508 1.00000
144 -3.6428 1.00000
145 -3.6122 1.00000
146 -3.5897 1.00000
147 -3.5694 1.00000
148 -3.4925 1.00000
149 -3.4806 1.00000
150 -3.4743 1.00000
151 -3.4673 1.00000
152 -3.4610 1.00000
153 -3.4526 1.00000
154 -3.4322 1.00000
155 -3.4043 1.00000
156 -3.3825 1.00000
157 -3.3702 1.00000
158 -3.3532 1.00000
159 -3.3419 1.00000
160 -3.3305 1.00000
161 -3.3182 1.00000
162 -3.3042 1.00000
163 -3.2901 1.00000
164 -3.2728 1.00000
165 -3.2625 1.00000
166 -3.2553 1.00000
167 -3.2509 1.00000
168 -3.2232 1.00000
169 -3.2141 1.00000
170 -3.1987 1.00000
171 -3.1911 1.00000
172 -3.1801 1.00000
173 -3.1428 1.00000
174 -3.1384 1.00000
175 -3.1165 1.00000
176 -3.1056 1.00000
177 -3.0994 1.00000
178 -3.0946 1.00000
179 -3.0850 1.00000
180 -3.0756 1.00000
181 -3.0576 1.00000
182 -3.0479 1.00000
183 -3.0372 1.00000
184 -2.9887 1.00000
185 -2.9777 1.00000
186 -2.9692 1.00000
187 -2.9539 1.00000
188 -2.9402 1.00000
189 -2.9377 1.00000
190 -2.9190 1.00000
191 -2.9103 1.00000
192 -2.9025 1.00000
193 -2.8979 1.00000
194 -2.8911 1.00000
195 -2.8846 1.00000
196 -2.8735 1.00000
197 -2.8634 1.00000
198 -2.8584 1.00000
199 -2.8148 1.00000
200 -2.7943 1.00000
201 -2.7764 1.00000
202 -2.6957 1.00000
203 -2.6898 1.00000
204 -2.6796 1.00000
205 -2.6134 1.00000
206 -2.6084 1.00000
207 -2.5925 1.00000
208 -2.5861 1.00000
209 -2.5500 1.00000
210 -2.5333 1.00000
211 -2.4841 1.00000
212 -2.4804 1.00000
213 -2.4729 1.00000
214 -2.4494 1.00000
215 -2.4133 1.00000
216 -2.3211 1.00000
217 -2.3075 1.00000
218 -2.3050 1.00000
219 -2.2980 1.00000
220 -2.2956 1.00000
221 -2.2542 1.00000
222 -2.1512 1.00000
223 -2.1497 1.00000
224 -2.1417 1.00000
225 -2.1369 1.00000
226 -2.1324 1.00000
227 -2.1301 1.00000
228 -2.1248 1.00000
229 -2.1199 1.00000
230 -2.1007 1.00000
231 -2.0944 1.00000
232 -2.0782 1.00000
233 -2.0612 1.00000
234 -2.0320 1.00000
235 -2.0271 1.00000
236 -2.0142 1.00000
237 -2.0036 1.00000
238 -1.9377 1.00000
239 -1.9325 1.00000
240 -1.9201 1.00000
241 -1.9181 1.00000
242 -1.8758 1.00000
243 -1.8612 1.00000
244 -1.8106 1.00000
245 -1.7761 1.00000
246 -1.7547 1.00000
247 -1.7249 1.00000
248 -1.7184 1.00000
249 -1.6871 1.00000
250 -1.6666 1.00000
251 -1.6577 1.00000
252 -1.6482 1.00000
253 -1.5739 1.00000
254 -1.5630 1.00000
255 -1.5426 1.00000
256 -1.5350 1.00000
257 -1.4728 1.00000
258 -1.4682 1.00000
259 -1.3834 1.00000
260 -1.3726 1.00000
261 -1.3631 1.00000
262 -1.3456 1.00000
263 -1.3293 1.00000
264 -1.3255 1.00000
265 -1.3033 1.00000
266 -1.2750 1.00000
267 -1.2683 1.00000
268 -1.1917 1.00000
269 -1.1822 1.00000
270 -1.1566 1.00000
271 -1.1540 1.00000
272 -1.1401 1.00000
273 -1.1371 1.00000
274 -1.1052 1.00000
275 -1.1002 1.00000
276 -1.0803 1.00000
277 -1.0729 1.00000
278 -1.0704 1.00000
279 -1.0596 1.00000
280 -1.0567 1.00000
281 -1.0302 1.00000
282 -1.0243 1.00000
283 -1.0022 1.00000
284 -0.9932 1.00000
285 -0.9641 1.00000
286 -0.9482 1.00000
287 -0.9410 1.00000
288 -0.9094 1.00000
289 -0.8887 1.00000
290 -0.8663 1.00000
291 -0.8582 1.00000
292 -0.8159 1.00000
293 -0.8051 1.00000
294 -0.8000 1.00000
295 -0.7943 1.00000
296 -0.7841 1.00000
297 -0.7636 1.00000
298 -0.6497 1.00000
299 -0.6350 1.00000
300 -0.6010 1.00000
301 -0.5881 1.00000
302 -0.5787 1.00000
303 -0.5615 1.00000
304 -0.5364 1.00000
305 -0.5292 1.00000
306 -0.5052 1.00000
307 -0.4751 1.00000
308 -0.4630 1.00000
309 -0.4440 1.00000
310 -0.4030 1.00000
311 -0.3976 1.00000
312 -0.3863 1.00000
313 -0.3755 1.00000
314 -0.3455 1.00000
315 -0.3300 1.00000
316 -0.3236 1.00000
317 -0.2914 1.00000
318 -0.2774 1.00000
319 -0.2729 1.00000
320 -0.2492 1.00000
321 -0.2170 1.00000
322 -0.2101 1.00000
323 -0.1823 1.00000
324 -0.1763 1.00000
325 -0.1540 1.00000
326 -0.1520 1.00000
327 -0.1427 1.00000
328 -0.1334 1.00001
329 -0.1278 1.00002
330 -0.1012 1.00046
331 -0.0935 1.00094
332 -0.0885 1.00148
333 -0.0856 1.00189
334 -0.0702 1.00614
335 -0.0629 1.00985
336 -0.0351 1.03262
337 0.0236 0.66745
338 0.0407 0.38273
339 0.0490 0.25414
340 0.0560 0.16164
341 0.0989 -0.03462
342 0.1001 -0.03406
343 0.1074 -0.02886
344 0.1117 -0.02496
345 0.1153 -0.02163
346 0.1183 -0.01891
347 0.1273 -0.01186
348 0.1486 -0.00273
349 0.1503 -0.00239
350 0.2801 -0.00000
351 0.2874 -0.00000
352 0.3084 -0.00000
353 0.3397 -0.00000
354 0.3444 -0.00000
355 0.3676 -0.00000
356 0.3800 -0.00000
357 0.3825 -0.00000
358 0.5730 -0.00000
359 0.6895 -0.00000
360 0.7078 -0.00000
361 0.7123 -0.00000
362 0.8222 -0.00000
363 0.8417 -0.00000
364 0.8904 -0.00000
365 0.9080 -0.00000
366 0.9758 -0.00000
367 1.5161 0.00000
368 1.6474 0.00000
369 1.6487 0.00000
370 1.7234 0.00000
371 1.8184 0.00000
372 1.9258 0.00000
373 1.9595 0.00000
374 2.0169 0.00000
375 2.0173 0.00000
376 2.1292 0.00000
377 2.1905 0.00000
378 2.3410 0.00000
379 2.3507 0.00000
380 2.5227 0.00000
381 2.5315 0.00000
382 2.9816 0.00000
383 3.0059 0.00000
384 3.0307 0.00000
385 3.0629 0.00000
386 3.2092 0.00000
387 3.3104 0.00000
388 3.5613 0.00000
389 3.5655 0.00000
390 3.5874 0.00000
391 3.6142 0.00000
392 3.9884 0.00000
393 4.0209 0.00000
394 4.0452 0.00000
395 4.1869 0.00000
396 4.2103 0.00000
397 4.2956 0.00000
398 4.3433 0.00000
399 4.3574 0.00000
400 4.4956 0.00000
401 4.5123 0.00000
402 4.5693 0.00000
403 4.8703 0.00000
404 5.0976 0.00000
405 5.2872 0.00000
406 5.2920 0.00000
407 5.2985 0.00000
408 5.4221 0.00000
409 5.4815 0.00000
410 5.5070 0.00000
411 5.5985 0.00000
412 5.6342 0.00000
413 5.7115 0.00000
414 5.7350 0.00000
415 5.7752 0.00000
416 5.8202 0.00000
417 5.9459 0.00000
418 5.9559 0.00000
419 6.0172 0.00000
420 6.0514 0.00000
421 6.0996 0.00000
422 6.1565 0.00000
423 6.1869 0.00000
424 6.2180 0.00000
425 6.2277 0.00000
426 6.2332 0.00000
427 6.2440 0.00000
428 6.2716 0.00000
429 6.2918 0.00000
430 6.3266 0.00000
431 6.3606 0.00000
432 6.5298 0.00000
433 6.6198 0.00000
434 6.7082 0.00000
435 6.7837 0.00000
436 6.8376 0.00000
437 6.8699 0.00000
438 6.9444 0.00000
439 6.9623 0.00000
440 6.9843 0.00000
441 6.9874 0.00000
442 7.0336 0.00000
443 7.0443 0.00000
444 7.0772 0.00000
445 7.1213 0.00000
446 7.1332 0.00000
447 7.1745 0.00000
448 7.2329 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.0899 1.00000
2 -21.7318 1.00000
3 -21.3579 1.00000
4 -20.5496 1.00000
5 -11.3072 1.00000
6 -9.3335 1.00000
7 -9.1351 1.00000
8 -8.6462 1.00000
9 -8.4265 1.00000
10 -8.0362 1.00000
11 -8.0352 1.00000
12 -7.9665 1.00000
13 -7.5258 1.00000
14 -7.4735 1.00000
15 -7.3315 1.00000
16 -7.3012 1.00000
17 -7.1462 1.00000
18 -7.1444 1.00000
19 -7.0191 1.00000
20 -6.8548 1.00000
21 -6.8162 1.00000
22 -6.8128 1.00000
23 -6.8076 1.00000
24 -6.8022 1.00000
25 -6.6323 1.00000
26 -6.6292 1.00000
27 -6.5736 1.00000
28 -6.4747 1.00000
29 -6.4706 1.00000
30 -6.4350 1.00000
31 -6.4074 1.00000
32 -6.4049 1.00000
33 -6.3175 1.00000
34 -6.3028 1.00000
35 -6.2724 1.00000
36 -6.2057 1.00000
37 -6.1908 1.00000
38 -6.1812 1.00000
39 -6.1220 1.00000
40 -6.0796 1.00000
41 -6.0739 1.00000
42 -6.0538 1.00000
43 -6.0413 1.00000
44 -6.0214 1.00000
45 -5.9352 1.00000
46 -5.9285 1.00000
47 -5.9143 1.00000
48 -5.8775 1.00000
49 -5.8297 1.00000
50 -5.8206 1.00000
51 -5.7585 1.00000
52 -5.7560 1.00000
53 -5.7323 1.00000
54 -5.7282 1.00000
55 -5.7097 1.00000
56 -5.7008 1.00000
57 -5.6908 1.00000
58 -5.6812 1.00000
59 -5.6710 1.00000
60 -5.6661 1.00000
61 -5.6591 1.00000
62 -5.6539 1.00000
63 -5.6511 1.00000
64 -5.6464 1.00000
65 -5.5748 1.00000
66 -5.5641 1.00000
67 -5.5015 1.00000
68 -5.4963 1.00000
69 -5.4367 1.00000
70 -5.4082 1.00000
71 -5.4027 1.00000
72 -5.3265 1.00000
73 -5.3226 1.00000
74 -5.3101 1.00000
75 -5.3055 1.00000
76 -5.2427 1.00000
77 -5.2417 1.00000
78 -5.1221 1.00000
79 -5.1182 1.00000
80 -5.0183 1.00000
81 -5.0041 1.00000
82 -4.9694 1.00000
83 -4.9505 1.00000
84 -4.9148 1.00000
85 -4.8910 1.00000
86 -4.8869 1.00000
87 -4.8445 1.00000
88 -4.8004 1.00000
89 -4.7841 1.00000
90 -4.7761 1.00000
91 -4.7468 1.00000
92 -4.7345 1.00000
93 -4.7169 1.00000
94 -4.7097 1.00000
95 -4.6958 1.00000
96 -4.6654 1.00000
97 -4.6607 1.00000
98 -4.6186 1.00000
99 -4.5952 1.00000
100 -4.5641 1.00000
101 -4.5355 1.00000
102 -4.4972 1.00000
103 -4.4922 1.00000
104 -4.4874 1.00000
105 -4.4633 1.00000
106 -4.4571 1.00000
107 -4.4265 1.00000
108 -4.4170 1.00000
109 -4.3842 1.00000
110 -4.3418 1.00000
111 -4.3341 1.00000
112 -4.3065 1.00000
113 -4.2976 1.00000
114 -4.2715 1.00000
115 -4.2462 1.00000
116 -4.2202 1.00000
117 -4.2082 1.00000
118 -4.1751 1.00000
119 -4.0876 1.00000
120 -4.0837 1.00000
121 -4.0719 1.00000
122 -4.0424 1.00000
123 -4.0324 1.00000
124 -3.9953 1.00000
125 -3.9711 1.00000
126 -3.9579 1.00000
127 -3.8933 1.00000
128 -3.8823 1.00000
129 -3.8759 1.00000
130 -3.8717 1.00000
131 -3.8426 1.00000
132 -3.8269 1.00000
133 -3.7930 1.00000
134 -3.7793 1.00000
135 -3.7696 1.00000
136 -3.7586 1.00000
137 -3.7488 1.00000
138 -3.7210 1.00000
139 -3.7040 1.00000
140 -3.6966 1.00000
141 -3.6844 1.00000
142 -3.6696 1.00000
143 -3.6503 1.00000
144 -3.6448 1.00000
145 -3.6174 1.00000
146 -3.5995 1.00000
147 -3.5690 1.00000
148 -3.4928 1.00000
149 -3.4789 1.00000
150 -3.4708 1.00000
151 -3.4667 1.00000
152 -3.4590 1.00000
153 -3.4519 1.00000
154 -3.4320 1.00000
155 -3.4007 1.00000
156 -3.3828 1.00000
157 -3.3718 1.00000
158 -3.3532 1.00000
159 -3.3428 1.00000
160 -3.3341 1.00000
161 -3.3216 1.00000
162 -3.2989 1.00000
163 -3.2904 1.00000
164 -3.2727 1.00000
165 -3.2655 1.00000
166 -3.2565 1.00000
167 -3.2514 1.00000
168 -3.2251 1.00000
169 -3.2162 1.00000
170 -3.2013 1.00000
171 -3.1974 1.00000
172 -3.1741 1.00000
173 -3.1424 1.00000
174 -3.1314 1.00000
175 -3.1248 1.00000
176 -3.1083 1.00000
177 -3.1046 1.00000
178 -3.0906 1.00000
179 -3.0799 1.00000
180 -3.0656 1.00000
181 -3.0611 1.00000
182 -3.0442 1.00000
183 -3.0236 1.00000
184 -2.9903 1.00000
185 -2.9782 1.00000
186 -2.9717 1.00000
187 -2.9529 1.00000
188 -2.9399 1.00000
189 -2.9365 1.00000
190 -2.9222 1.00000
191 -2.9117 1.00000
192 -2.9009 1.00000
193 -2.8987 1.00000
194 -2.8873 1.00000
195 -2.8800 1.00000
196 -2.8738 1.00000
197 -2.8669 1.00000
198 -2.8542 1.00000
199 -2.8052 1.00000
200 -2.7929 1.00000
201 -2.7695 1.00000
202 -2.7014 1.00000
203 -2.6938 1.00000
204 -2.6611 1.00000
205 -2.6109 1.00000
206 -2.6041 1.00000
207 -2.5924 1.00000
208 -2.5830 1.00000
209 -2.5630 1.00000
210 -2.5368 1.00000
211 -2.4888 1.00000
212 -2.4838 1.00000
213 -2.4734 1.00000
214 -2.4486 1.00000
215 -2.4328 1.00000
216 -2.3220 1.00000
217 -2.3123 1.00000
218 -2.3074 1.00000
219 -2.3044 1.00000
220 -2.2678 1.00000
221 -2.2564 1.00000
222 -2.1513 1.00000
223 -2.1479 1.00000
224 -2.1392 1.00000
225 -2.1371 1.00000
226 -2.1327 1.00000
227 -2.1270 1.00000
228 -2.1216 1.00000
229 -2.1200 1.00000
230 -2.1070 1.00000
231 -2.0903 1.00000
232 -2.0718 1.00000
233 -2.0619 1.00000
234 -2.0355 1.00000
235 -2.0279 1.00000
236 -2.0161 1.00000
237 -2.0084 1.00000
238 -1.9415 1.00000
239 -1.9360 1.00000
240 -1.9138 1.00000
241 -1.9003 1.00000
242 -1.8771 1.00000
243 -1.8587 1.00000
244 -1.8410 1.00000
245 -1.7733 1.00000
246 -1.7531 1.00000
247 -1.7204 1.00000
248 -1.7133 1.00000
249 -1.6854 1.00000
250 -1.6682 1.00000
251 -1.6643 1.00000
252 -1.6550 1.00000
253 -1.5740 1.00000
254 -1.5620 1.00000
255 -1.5395 1.00000
256 -1.5299 1.00000
257 -1.4720 1.00000
258 -1.4675 1.00000
259 -1.3900 1.00000
260 -1.3685 1.00000
261 -1.3624 1.00000
262 -1.3431 1.00000
263 -1.3355 1.00000
264 -1.3225 1.00000
265 -1.3099 1.00000
266 -1.2776 1.00000
267 -1.2562 1.00000
268 -1.1923 1.00000
269 -1.1736 1.00000
270 -1.1609 1.00000
271 -1.1550 1.00000
272 -1.1502 1.00000
273 -1.1349 1.00000
274 -1.1009 1.00000
275 -1.0975 1.00000
276 -1.0780 1.00000
277 -1.0713 1.00000
278 -1.0666 1.00000
279 -1.0573 1.00000
280 -1.0522 1.00000
281 -1.0287 1.00000
282 -1.0252 1.00000
283 -1.0009 1.00000
284 -0.9926 1.00000
285 -0.9590 1.00000
286 -0.9554 1.00000
287 -0.9366 1.00000
288 -0.9173 1.00000
289 -0.9010 1.00000
290 -0.8655 1.00000
291 -0.8626 1.00000
292 -0.8123 1.00000
293 -0.8032 1.00000
294 -0.8003 1.00000
295 -0.7964 1.00000
296 -0.7809 1.00000
297 -0.7530 1.00000
298 -0.6419 1.00000
299 -0.6301 1.00000
300 -0.6205 1.00000
301 -0.5922 1.00000
302 -0.5806 1.00000
303 -0.5673 1.00000
304 -0.5335 1.00000
305 -0.5262 1.00000
306 -0.5090 1.00000
307 -0.4731 1.00000
308 -0.4608 1.00000
309 -0.4407 1.00000
310 -0.4039 1.00000
311 -0.3981 1.00000
312 -0.3917 1.00000
313 -0.3739 1.00000
314 -0.3441 1.00000
315 -0.3336 1.00000
316 -0.3314 1.00000
317 -0.2881 1.00000
318 -0.2770 1.00000
319 -0.2752 1.00000
320 -0.2504 1.00000
321 -0.2225 1.00000
322 -0.2061 1.00000
323 -0.1784 1.00000
324 -0.1702 1.00000
325 -0.1603 1.00000
326 -0.1537 1.00000
327 -0.1408 1.00000
328 -0.1357 1.00001
329 -0.1302 1.00002
330 -0.1010 1.00046
331 -0.0933 1.00097
332 -0.0869 1.00170
333 -0.0843 1.00210
334 -0.0788 1.00329
335 -0.0608 1.01122
336 -0.0438 1.02539
337 0.0246 0.65132
338 0.0403 0.39003
339 0.0489 0.25526
340 0.0556 0.16587
341 0.1010 -0.03355
342 0.1072 -0.02898
343 0.1105 -0.02608
344 0.1154 -0.02152
345 0.1163 -0.02068
346 0.1208 -0.01678
347 0.1240 -0.01423
348 0.1495 -0.00253
349 0.1503 -0.00237
350 0.2885 -0.00000
351 0.3068 -0.00000
352 0.3115 -0.00000
353 0.3315 -0.00000
354 0.3357 -0.00000
355 0.3674 -0.00000
356 0.3743 -0.00000
357 0.3826 -0.00000
358 0.5667 -0.00000
359 0.6947 -0.00000
360 0.7097 -0.00000
361 0.7104 -0.00000
362 0.8210 -0.00000
363 0.8416 -0.00000
364 0.8931 -0.00000
365 0.8976 -0.00000
366 0.9687 -0.00000
367 1.5161 0.00000
368 1.6475 0.00000
369 1.6532 0.00000
370 1.7151 0.00000
371 1.8273 0.00000
372 1.9280 0.00000
373 1.9561 0.00000
374 2.0155 0.00000
375 2.0192 0.00000
376 2.1247 0.00000
377 2.1949 0.00000
378 2.3395 0.00000
379 2.3502 0.00000
380 2.5234 0.00000
381 2.5336 0.00000
382 2.9860 0.00000
383 3.0157 0.00000
384 3.0333 0.00000
385 3.0562 0.00000
386 3.2010 0.00000
387 3.3268 0.00000
388 3.5632 0.00000
389 3.5658 0.00000
390 3.5809 0.00000
391 3.6257 0.00000
392 3.9878 0.00000
393 4.0205 0.00000
394 4.0495 0.00000
395 4.1582 0.00000
396 4.2244 0.00000
397 4.2961 0.00000
398 4.3316 0.00000
399 4.3586 0.00000
400 4.4948 0.00000
401 4.5109 0.00000
402 4.5698 0.00000
403 4.8370 0.00000
404 5.1387 0.00000
405 5.2856 0.00000
406 5.2950 0.00000
407 5.3223 0.00000
408 5.4139 0.00000
409 5.4868 0.00000
410 5.5443 0.00000
411 5.6160 0.00000
412 5.6613 0.00000
413 5.6752 0.00000
414 5.7270 0.00000
415 5.7490 0.00000
416 5.7904 0.00000
417 5.9322 0.00000
418 5.9571 0.00000
419 5.9985 0.00000
420 6.0546 0.00000
421 6.1276 0.00000
422 6.1487 0.00000
423 6.1826 0.00000
424 6.1911 0.00000
425 6.2260 0.00000
426 6.2328 0.00000
427 6.2479 0.00000
428 6.2651 0.00000
429 6.2823 0.00000
430 6.3205 0.00000
431 6.3486 0.00000
432 6.5631 0.00000
433 6.6160 0.00000
434 6.6812 0.00000
435 6.7817 0.00000
436 6.8448 0.00000
437 6.8754 0.00000
438 6.9171 0.00000
439 6.9530 0.00000
440 6.9799 0.00000
441 6.9994 0.00000
442 7.0223 0.00000
443 7.0343 0.00000
444 7.0912 0.00000
445 7.1271 0.00000
446 7.1563 0.00000
447 7.1819 0.00000
448 7.2030 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0899 1.00000
2 -21.7317 1.00000
3 -21.3581 1.00000
4 -20.5496 1.00000
5 -11.3073 1.00000
6 -9.1498 1.00000
7 -8.8642 1.00000
8 -8.8582 1.00000
9 -8.8530 1.00000
10 -8.4266 1.00000
11 -7.5416 1.00000
12 -7.5332 1.00000
13 -7.5223 1.00000
14 -7.5078 1.00000
15 -7.4572 1.00000
16 -7.3062 1.00000
17 -7.1665 1.00000
18 -7.1614 1.00000
19 -7.1599 1.00000
20 -6.7042 1.00000
21 -6.7009 1.00000
22 -6.6919 1.00000
23 -6.6833 1.00000
24 -6.6795 1.00000
25 -6.6777 1.00000
26 -6.4353 1.00000
27 -6.4138 1.00000
28 -6.4033 1.00000
29 -6.3881 1.00000
30 -6.3868 1.00000
31 -6.3807 1.00000
32 -6.3414 1.00000
33 -6.3314 1.00000
34 -6.3263 1.00000
35 -6.3242 1.00000
36 -6.3205 1.00000
37 -6.3180 1.00000
38 -6.2333 1.00000
39 -6.1909 1.00000
40 -6.1813 1.00000
41 -6.1785 1.00000
42 -6.1712 1.00000
43 -6.1676 1.00000
44 -6.1311 1.00000
45 -6.1271 1.00000
46 -6.1208 1.00000
47 -6.0404 1.00000
48 -5.8844 1.00000
49 -5.8810 1.00000
50 -5.8769 1.00000
51 -5.8759 1.00000
52 -5.8747 1.00000
53 -5.8665 1.00000
54 -5.7599 1.00000
55 -5.7538 1.00000
56 -5.7473 1.00000
57 -5.7015 1.00000
58 -5.6866 1.00000
59 -5.6821 1.00000
60 -5.6791 1.00000
61 -5.6736 1.00000
62 -5.6548 1.00000
63 -5.4039 1.00000
64 -5.4020 1.00000
65 -5.3920 1.00000
66 -5.3847 1.00000
67 -5.3799 1.00000
68 -5.3776 1.00000
69 -5.3748 1.00000
70 -5.3710 1.00000
71 -5.3630 1.00000
72 -5.3473 1.00000
73 -5.3366 1.00000
74 -5.3347 1.00000
75 -5.2484 1.00000
76 -5.2450 1.00000
77 -5.2374 1.00000
78 -5.2327 1.00000
79 -5.2296 1.00000
80 -5.2288 1.00000
81 -5.1343 1.00000
82 -5.1149 1.00000
83 -5.1042 1.00000
84 -4.9341 1.00000
85 -4.9072 1.00000
86 -4.8930 1.00000
87 -4.8388 1.00000
88 -4.8087 1.00000
89 -4.7694 1.00000
90 -4.7654 1.00000
91 -4.7611 1.00000
92 -4.7581 1.00000
93 -4.7551 1.00000
94 -4.7411 1.00000
95 -4.7349 1.00000
96 -4.7338 1.00000
97 -4.7245 1.00000
98 -4.7194 1.00000
99 -4.6660 1.00000
100 -4.6155 1.00000
101 -4.6143 1.00000
102 -4.6116 1.00000
103 -4.5184 1.00000
104 -4.4788 1.00000
105 -4.4264 1.00000
106 -4.4217 1.00000
107 -4.4130 1.00000
108 -4.4056 1.00000
109 -4.4004 1.00000
110 -4.3921 1.00000
111 -4.3464 1.00000
112 -4.2664 1.00000
113 -4.2627 1.00000
114 -4.2613 1.00000
115 -4.1524 1.00000
116 -4.1460 1.00000
117 -4.1224 1.00000
118 -4.0526 1.00000
119 -4.0494 1.00000
120 -4.0419 1.00000
121 -4.0382 1.00000
122 -4.0296 1.00000
123 -4.0277 1.00000
124 -4.0236 1.00000
125 -4.0219 1.00000
126 -4.0181 1.00000
127 -4.0151 1.00000
128 -4.0065 1.00000
129 -3.9878 1.00000
130 -3.9783 1.00000
131 -3.7749 1.00000
132 -3.7450 1.00000
133 -3.7346 1.00000
134 -3.7262 1.00000
135 -3.7126 1.00000
136 -3.7055 1.00000
137 -3.7043 1.00000
138 -3.6995 1.00000
139 -3.6691 1.00000
140 -3.6529 1.00000
141 -3.6410 1.00000
142 -3.5766 1.00000
143 -3.5690 1.00000
144 -3.5658 1.00000
145 -3.5596 1.00000
146 -3.5541 1.00000
147 -3.5459 1.00000
148 -3.5007 1.00000
149 -3.4786 1.00000
150 -3.4665 1.00000
151 -3.4594 1.00000
152 -3.4584 1.00000
153 -3.4546 1.00000
154 -3.4506 1.00000
155 -3.4442 1.00000
156 -3.4218 1.00000
157 -3.4064 1.00000
158 -3.3941 1.00000
159 -3.3923 1.00000
160 -3.3817 1.00000
161 -3.3774 1.00000
162 -3.3541 1.00000
163 -3.3319 1.00000
164 -3.3229 1.00000
165 -3.3119 1.00000
166 -3.2651 1.00000
167 -3.2543 1.00000
168 -3.2502 1.00000
169 -3.2055 1.00000
170 -3.1856 1.00000
171 -3.1824 1.00000
172 -3.1764 1.00000
173 -3.1694 1.00000
174 -3.1657 1.00000
175 -3.1602 1.00000
176 -3.1588 1.00000
177 -3.1553 1.00000
178 -3.1288 1.00000
179 -3.1228 1.00000
180 -3.1155 1.00000
181 -3.0941 1.00000
182 -3.0825 1.00000
183 -3.0789 1.00000
184 -3.0683 1.00000
185 -3.0494 1.00000
186 -3.0296 1.00000
187 -3.0231 1.00000
188 -3.0107 1.00000
189 -2.9926 1.00000
190 -2.9882 1.00000
191 -2.9402 1.00000
192 -2.9194 1.00000
193 -2.9004 1.00000
194 -2.8510 1.00000
195 -2.8455 1.00000
196 -2.8431 1.00000
197 -2.8334 1.00000
198 -2.8132 1.00000
199 -2.7431 1.00000
200 -2.7309 1.00000
201 -2.7257 1.00000
202 -2.7186 1.00000
203 -2.6952 1.00000
204 -2.6796 1.00000
205 -2.6598 1.00000
206 -2.6107 1.00000
207 -2.5808 1.00000
208 -2.5754 1.00000
209 -2.5488 1.00000
210 -2.5419 1.00000
211 -2.4547 1.00000
212 -2.4362 1.00000
213 -2.4225 1.00000
214 -2.1812 1.00000
215 -2.1791 1.00000
216 -2.1695 1.00000
217 -2.1031 1.00000
218 -2.0943 1.00000
219 -2.0911 1.00000
220 -2.0876 1.00000
221 -2.0825 1.00000
222 -2.0782 1.00000
223 -2.0593 1.00000
224 -2.0487 1.00000
225 -2.0410 1.00000
226 -2.0090 1.00000
227 -1.9933 1.00000
228 -1.9859 1.00000
229 -1.9777 1.00000
230 -1.9506 1.00000
231 -1.9479 1.00000
232 -1.9355 1.00000
233 -1.9332 1.00000
234 -1.9292 1.00000
235 -1.9248 1.00000
236 -1.9015 1.00000
237 -1.8930 1.00000
238 -1.8870 1.00000
239 -1.8321 1.00000
240 -1.8198 1.00000
241 -1.8110 1.00000
242 -1.8029 1.00000
243 -1.7907 1.00000
244 -1.7891 1.00000
245 -1.7802 1.00000
246 -1.7499 1.00000
247 -1.6977 1.00000
248 -1.6733 1.00000
249 -1.6699 1.00000
250 -1.6649 1.00000
251 -1.6589 1.00000
252 -1.6424 1.00000
253 -1.6374 1.00000
254 -1.6314 1.00000
255 -1.6211 1.00000
256 -1.6095 1.00000
257 -1.5829 1.00000
258 -1.5726 1.00000
259 -1.5674 1.00000
260 -1.5492 1.00000
261 -1.5287 1.00000
262 -1.3469 1.00000
263 -1.3177 1.00000
264 -1.2744 1.00000
265 -1.2282 1.00000
266 -1.2190 1.00000
267 -1.2106 1.00000
268 -1.1714 1.00000
269 -1.1663 1.00000
270 -1.1603 1.00000
271 -1.1557 1.00000
272 -1.1422 1.00000
273 -1.1330 1.00000
274 -1.0610 1.00000
275 -1.0548 1.00000
276 -1.0325 1.00000
277 -0.9604 1.00000
278 -0.9517 1.00000
279 -0.9492 1.00000
280 -0.9452 1.00000
281 -0.9423 1.00000
282 -0.9388 1.00000
283 -0.9268 1.00000
284 -0.9090 1.00000
285 -0.8911 1.00000
286 -0.8335 1.00000
287 -0.8156 1.00000
288 -0.7995 1.00000
289 -0.7938 1.00000
290 -0.7898 1.00000
291 -0.7865 1.00000
292 -0.7798 1.00000
293 -0.7765 1.00000
294 -0.7726 1.00000
295 -0.7659 1.00000
296 -0.7563 1.00000
297 -0.7468 1.00000
298 -0.7424 1.00000
299 -0.7359 1.00000
300 -0.7267 1.00000
301 -0.6862 1.00000
302 -0.6512 1.00000
303 -0.6100 1.00000
304 -0.5754 1.00000
305 -0.4977 1.00000
306 -0.4924 1.00000
307 -0.4853 1.00000
308 -0.4785 1.00000
309 -0.4724 1.00000
310 -0.4539 1.00000
311 -0.3795 1.00000
312 -0.3750 1.00000
313 -0.3693 1.00000
314 -0.3060 1.00000
315 -0.2990 1.00000
316 -0.2969 1.00000
317 -0.2958 1.00000
318 -0.2813 1.00000
319 -0.2760 1.00000
320 -0.2635 1.00000
321 -0.2615 1.00000
322 -0.2449 1.00000
323 -0.2083 1.00000
324 -0.1988 1.00000
325 -0.1964 1.00000
326 -0.1935 1.00000
327 -0.1883 1.00000
328 -0.1762 1.00000
329 -0.1581 1.00000
330 -0.1515 1.00000
331 -0.1453 1.00000
332 -0.1388 1.00001
333 -0.1347 1.00001
334 -0.1332 1.00001
335 -0.1310 1.00002
336 -0.1278 1.00002
337 -0.1208 1.00006
338 -0.1146 1.00011
339 -0.1078 1.00023
340 -0.0934 1.00095
341 -0.0876 1.00160
342 -0.0728 1.00514
343 -0.0154 1.02321
344 0.1144 -0.02242
345 0.1443 -0.00382
346 0.1477 -0.00292
347 0.1518 -0.00210
348 0.1551 -0.00159
349 0.1603 -0.00101
350 0.1739 -0.00027
351 0.1977 -0.00002
352 0.2080 -0.00000
353 0.2108 -0.00000
354 0.4792 -0.00000
355 0.4833 -0.00000
356 0.4959 -0.00000
357 0.4975 -0.00000
358 0.5015 -0.00000
359 0.5058 -0.00000
360 0.7100 -0.00000
361 0.7161 -0.00000
362 0.7239 -0.00000
363 0.7272 -0.00000
364 0.7317 -0.00000
365 0.7328 -0.00000
366 0.8317 -0.00000
367 0.8630 -0.00000
368 0.8912 -0.00000
369 1.2391 -0.00000
370 1.2607 -0.00000
371 1.3619 -0.00000
372 1.7390 0.00000
373 1.7602 0.00000
374 1.7665 0.00000
375 1.7720 0.00000
376 1.8181 0.00000
377 1.8840 0.00000
378 2.7692 0.00000
379 2.7892 0.00000
380 2.8399 0.00000
381 2.9191 0.00000
382 2.9612 0.00000
383 3.0369 0.00000
384 3.3339 0.00000
385 3.3361 0.00000
386 3.3442 0.00000
387 3.8030 0.00000
388 3.8151 0.00000
389 3.8197 0.00000
390 3.9774 0.00000
391 4.0291 0.00000
392 4.0449 0.00000
393 4.0511 0.00000
394 4.0659 0.00000
395 4.0859 0.00000
396 4.1593 0.00000
397 4.2721 0.00000
398 4.2857 0.00000
399 4.3052 0.00000
400 4.6630 0.00000
401 4.6843 0.00000
402 4.6893 0.00000
403 4.7047 0.00000
404 4.7441 0.00000
405 4.9341 0.00000
406 4.9818 0.00000
407 4.9851 0.00000
408 4.9899 0.00000
409 5.3323 0.00000
410 5.4081 0.00000
411 5.4873 0.00000
412 5.5638 0.00000
413 5.6001 0.00000
414 5.6405 0.00000
415 5.7287 0.00000
416 5.7851 0.00000
417 5.9918 0.00000
418 6.0985 0.00000
419 6.1165 0.00000
420 6.1325 0.00000
421 6.1370 0.00000
422 6.1562 0.00000
423 6.2028 0.00000
424 6.2217 0.00000
425 6.2666 0.00000
426 6.3050 0.00000
427 6.3407 0.00000
428 6.4473 0.00000
429 6.5083 0.00000
430 6.5530 0.00000
431 6.6036 0.00000
432 6.6387 0.00000
433 6.6679 0.00000
434 6.6836 0.00000
435 6.7252 0.00000
436 6.7562 0.00000
437 6.8244 0.00000
438 6.8671 0.00000
439 6.8925 0.00000
440 6.9721 0.00000
441 7.0229 0.00000
442 7.0802 0.00000
443 7.1668 0.00000
444 7.2283 0.00000
445 7.2666 0.00000
446 7.2810 0.00000
447 7.4258 0.00000
448 7.4503 0.00000
Fermi energy: 0.0337347281
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0958 1.00000
2 -21.7373 1.00000
3 -21.3579 1.00000
4 -20.5490 1.00000
5 -11.3208 1.00000
6 -9.5734 1.00000
7 -9.1383 1.00000
8 -8.4288 1.00000
9 -8.2055 1.00000
10 -7.7370 1.00000
11 -7.7347 1.00000
12 -7.7347 1.00000
13 -7.7273 1.00000
14 -7.7235 1.00000
15 -7.7231 1.00000
16 -7.5420 1.00000
17 -7.4772 1.00000
18 -7.3098 1.00000
19 -7.0976 1.00000
20 -7.0446 1.00000
21 -6.8028 1.00000
22 -6.8025 1.00000
23 -6.7988 1.00000
24 -6.6649 1.00000
25 -6.6593 1.00000
26 -6.6579 1.00000
27 -6.6547 1.00000
28 -6.6492 1.00000
29 -6.6406 1.00000
30 -6.6378 1.00000
31 -6.6336 1.00000
32 -6.6317 1.00000
33 -6.2212 1.00000
34 -6.1962 1.00000
35 -6.1938 1.00000
36 -6.1030 1.00000
37 -5.9081 1.00000
38 -5.9029 1.00000
39 -5.8980 1.00000
40 -5.8946 1.00000
41 -5.8896 1.00000
42 -5.8883 1.00000
43 -5.8859 1.00000
44 -5.8833 1.00000
45 -5.8826 1.00000
46 -5.8808 1.00000
47 -5.8784 1.00000
48 -5.8756 1.00000
49 -5.8726 1.00000
50 -5.8721 1.00000
51 -5.8572 1.00000
52 -5.7946 1.00000
53 -5.7865 1.00000
54 -5.7774 1.00000
55 -5.7316 1.00000
56 -5.7273 1.00000
57 -5.7256 1.00000
58 -5.7231 1.00000
59 -5.7203 1.00000
60 -5.7087 1.00000
61 -5.5506 1.00000
62 -5.5353 1.00000
63 -5.5326 1.00000
64 -5.5306 1.00000
65 -5.5247 1.00000
66 -5.5211 1.00000
67 -5.4141 1.00000
68 -5.4067 1.00000
69 -5.4036 1.00000
70 -5.4014 1.00000
71 -5.3994 1.00000
72 -5.3975 1.00000
73 -5.0724 1.00000
74 -5.0630 1.00000
75 -5.0573 1.00000
76 -5.0559 1.00000
77 -5.0547 1.00000
78 -5.0529 1.00000
79 -4.9923 1.00000
80 -4.9664 1.00000
81 -4.9592 1.00000
82 -4.9465 1.00000
83 -4.9055 1.00000
84 -4.8997 1.00000
85 -4.8914 1.00000
86 -4.8892 1.00000
87 -4.8860 1.00000
88 -4.8614 1.00000
89 -4.8562 1.00000
90 -4.8537 1.00000
91 -4.8499 1.00000
92 -4.8476 1.00000
93 -4.8443 1.00000
94 -4.7746 1.00000
95 -4.6803 1.00000
96 -4.6007 1.00000
97 -4.4591 1.00000
98 -4.4464 1.00000
99 -4.4408 1.00000
100 -4.4391 1.00000
101 -4.4334 1.00000
102 -4.4113 1.00000
103 -4.3963 1.00000
104 -4.3922 1.00000
105 -4.3901 1.00000
106 -4.3843 1.00000
107 -4.3817 1.00000
108 -4.3809 1.00000
109 -4.3781 1.00000
110 -4.3764 1.00000
111 -4.3749 1.00000
112 -4.3726 1.00000
113 -4.3658 1.00000
114 -4.2945 1.00000
115 -4.2536 1.00000
116 -4.2492 1.00000
117 -4.2464 1.00000
118 -4.2443 1.00000
119 -4.2394 1.00000
120 -4.2183 1.00000
121 -4.0132 1.00000
122 -3.9892 1.00000
123 -3.9692 1.00000
124 -3.9571 1.00000
125 -3.9547 1.00000
126 -3.9492 1.00000
127 -3.9451 1.00000
128 -3.9411 1.00000
129 -3.9395 1.00000
130 -3.9119 1.00000
131 -3.8692 1.00000
132 -3.8682 1.00000
133 -3.8641 1.00000
134 -3.8253 1.00000
135 -3.8107 1.00000
136 -3.8037 1.00000
137 -3.8007 1.00000
138 -3.7921 1.00000
139 -3.7882 1.00000
140 -3.7840 1.00000
141 -3.6707 1.00000
142 -3.6576 1.00000
143 -3.6542 1.00000
144 -3.6511 1.00000
145 -3.6478 1.00000
146 -3.6421 1.00000
147 -3.6349 1.00000
148 -3.6326 1.00000
149 -3.6264 1.00000
150 -3.5233 1.00000
151 -3.5220 1.00000
152 -3.4314 1.00000
153 -3.4240 1.00000
154 -3.4220 1.00000
155 -3.4198 1.00000
156 -3.4126 1.00000
157 -3.4076 1.00000
158 -3.3494 1.00000
159 -3.3312 1.00000
160 -3.3284 1.00000
161 -3.3226 1.00000
162 -3.2622 1.00000
163 -3.1701 1.00000
164 -3.1701 1.00000
165 -3.1672 1.00000
166 -3.1652 1.00000
167 -3.1591 1.00000
168 -3.1520 1.00000
169 -3.0728 1.00000
170 -3.0676 1.00000
171 -3.0658 1.00000
172 -3.0597 1.00000
173 -3.0517 1.00000
174 -3.0482 1.00000
175 -3.0372 1.00000
176 -3.0078 1.00000
177 -3.0051 1.00000
178 -2.9950 1.00000
179 -2.9871 1.00000
180 -2.9793 1.00000
181 -2.9736 1.00000
182 -2.9717 1.00000
183 -2.9696 1.00000
184 -2.9675 1.00000
185 -2.9636 1.00000
186 -2.9604 1.00000
187 -2.9572 1.00000
188 -2.9547 1.00000
189 -2.9521 1.00000
190 -2.9510 1.00000
191 -2.9476 1.00000
192 -2.9447 1.00000
193 -2.9378 1.00000
194 -2.9367 1.00000
195 -2.9285 1.00000
196 -2.9000 1.00000
197 -2.8387 1.00000
198 -2.8296 1.00000
199 -2.8258 1.00000
200 -2.8218 1.00000
201 -2.8182 1.00000
202 -2.8016 1.00000
203 -2.7842 1.00000
204 -2.7734 1.00000
205 -2.7599 1.00000
206 -2.7552 1.00000
207 -2.7470 1.00000
208 -2.7062 1.00000
209 -2.6905 1.00000
210 -2.6762 1.00000
211 -2.6691 1.00000
212 -2.6633 1.00000
213 -2.6524 1.00000
214 -2.6438 1.00000
215 -2.6381 1.00000
216 -2.6297 1.00000
217 -2.4529 1.00000
218 -2.3497 1.00000
219 -2.2705 1.00000
220 -2.2660 1.00000
221 -2.2583 1.00000
222 -2.2544 1.00000
223 -2.2520 1.00000
224 -2.2499 1.00000
225 -2.2015 1.00000
226 -2.1978 1.00000
227 -2.1925 1.00000
228 -2.1909 1.00000
229 -2.1856 1.00000
230 -2.1844 1.00000
231 -2.1385 1.00000
232 -2.1373 1.00000
233 -2.1312 1.00000
234 -2.0782 1.00000
235 -2.0643 1.00000
236 -2.0443 1.00000
237 -1.9956 1.00000
238 -1.9923 1.00000
239 -1.9889 1.00000
240 -1.9834 1.00000
241 -1.9799 1.00000
242 -1.9729 1.00000
243 -1.9102 1.00000
244 -1.9006 1.00000
245 -1.8977 1.00000
246 -1.8934 1.00000
247 -1.8286 1.00000
248 -1.7826 1.00000
249 -1.6314 1.00000
250 -1.6147 1.00000
251 -1.6015 1.00000
252 -1.5947 1.00000
253 -1.5937 1.00000
254 -1.5874 1.00000
255 -1.5491 1.00000
256 -1.5443 1.00000
257 -1.5343 1.00000
258 -1.5223 1.00000
259 -1.5147 1.00000
260 -1.5105 1.00000
261 -1.5097 1.00000
262 -1.5051 1.00000
263 -1.4846 1.00000
264 -1.4809 1.00000
265 -1.4777 1.00000
266 -1.4770 1.00000
267 -1.4694 1.00000
268 -1.4622 1.00000
269 -1.3223 1.00000
270 -1.3107 1.00000
271 -1.3055 1.00000
272 -1.3000 1.00000
273 -1.2916 1.00000
274 -1.2879 1.00000
275 -1.2662 1.00000
276 -1.2444 1.00000
277 -1.2393 1.00000
278 -1.2353 1.00000
279 -1.2221 1.00000
280 -1.1966 1.00000
281 -1.1907 1.00000
282 -1.1865 1.00000
283 -1.1840 1.00000
284 -1.1785 1.00000
285 -1.1553 1.00000
286 -1.1516 1.00000
287 -1.0726 1.00000
288 -1.0486 1.00000
289 -1.0330 1.00000
290 -1.0263 1.00000
291 -1.0231 1.00000
292 -1.0158 1.00000
293 -1.0143 1.00000
294 -0.9996 1.00000
295 -0.9137 1.00000
296 -0.9105 1.00000
297 -0.9095 1.00000
298 -0.7337 1.00000
299 -0.7282 1.00000
300 -0.6848 1.00000
301 -0.5170 1.00000
302 -0.5140 1.00000
303 -0.5024 1.00000
304 -0.5001 1.00000
305 -0.4970 1.00000
306 -0.4949 1.00000
307 -0.4391 1.00000
308 -0.4366 1.00000
309 -0.3798 1.00000
310 -0.3189 1.00000
311 -0.3040 1.00000
312 -0.2994 1.00000
313 -0.2936 1.00000
314 -0.2689 1.00000
315 -0.2485 1.00000
316 -0.1875 1.00000
317 -0.1670 1.00000
318 -0.1424 1.00000
319 -0.0991 1.00056
320 -0.0973 1.00067
321 -0.0954 1.00080
322 0.0109 0.84488
323 0.0142 0.80479
324 0.0620 0.09648
325 0.0627 0.08962
326 0.0642 0.07619
327 0.0674 0.04964
328 0.0714 0.02301
329 0.0751 0.00352
330 0.0759 -0.00040
331 0.0795 -0.01389
332 0.0811 -0.01888
333 0.0828 -0.02302
334 0.0898 -0.03359
335 0.0928 -0.03514
336 0.1053 -0.03060
337 0.1332 -0.00830
338 0.1340 -0.00785
339 0.1350 -0.00737
340 0.2704 -0.00000
341 0.2868 -0.00000
342 0.2946 -0.00000
343 0.2995 -0.00000
344 0.3091 -0.00000
345 0.3130 -0.00000
346 0.3153 -0.00000
347 0.3296 -0.00000
348 0.3317 -0.00000
349 0.3330 -0.00000
350 0.3383 -0.00000
351 0.3406 -0.00000
352 0.3423 -0.00000
353 0.3780 -0.00000
354 0.4454 -0.00000
355 0.6128 -0.00000
356 0.6141 -0.00000
357 0.6184 -0.00000
358 0.6457 -0.00000
359 0.6464 -0.00000
360 0.6472 -0.00000
361 0.7290 -0.00000
362 0.9776 -0.00000
363 0.9872 -0.00000
364 1.0187 -0.00000
365 2.0974 0.00000
366 2.0992 0.00000
367 2.1001 0.00000
368 2.1012 0.00000
369 2.1033 0.00000
370 2.1053 0.00000
371 2.3400 0.00000
372 2.3801 0.00000
373 2.3927 0.00000
374 2.4029 0.00000
375 2.4147 0.00000
376 2.4221 0.00000
377 2.4438 0.00000
378 2.4705 0.00000
379 2.5604 0.00000
380 2.6230 0.00000
381 2.6353 0.00000
382 2.6388 0.00000
383 2.6403 0.00000
384 2.6658 0.00000
385 2.6922 0.00000
386 2.7669 0.00000
387 2.7750 0.00000
388 2.7856 0.00000
389 3.1094 0.00000
390 3.1172 0.00000
391 3.1246 0.00000
392 3.7067 0.00000
393 3.7318 0.00000
394 3.7455 0.00000
395 3.7520 0.00000
396 3.7853 0.00000
397 3.8353 0.00000
398 3.9715 0.00000
399 4.5182 0.00000
400 4.6060 0.00000
401 4.6323 0.00000
402 4.6642 0.00000
403 4.7000 0.00000
404 4.7177 0.00000
405 4.8303 0.00000
406 5.0439 0.00000
407 5.2935 0.00000
408 5.4615 0.00000
409 5.5793 0.00000
410 5.5921 0.00000
411 5.6071 0.00000
412 5.6152 0.00000
413 5.6511 0.00000
414 5.6923 0.00000
415 5.7486 0.00000
416 5.8915 0.00000
417 5.9560 0.00000
418 6.0440 0.00000
419 6.0526 0.00000
420 6.0857 0.00000
421 6.1346 0.00000
422 6.1614 0.00000
423 6.1985 0.00000
424 6.2270 0.00000
425 6.3092 0.00000
426 6.3393 0.00000
427 6.5489 0.00000
428 6.5817 0.00000
429 6.5921 0.00000
430 6.6293 0.00000
431 6.6641 0.00000
432 6.7278 0.00000
433 6.7632 0.00000
434 6.8182 0.00000
435 6.8603 0.00000
436 6.8823 0.00000
437 6.9969 0.00000
438 7.1968 0.00000
439 7.2657 0.00000
440 7.3051 0.00000
441 7.3766 0.00000
442 7.4092 0.00000
443 7.4403 0.00000
444 7.5187 0.00000
445 7.5632 0.00000
446 7.5750 0.00000
447 8.5686 0.00000
448 8.9725 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.0957 1.00000
2 -21.7372 1.00000
3 -21.3578 1.00000
4 -20.5489 1.00000
5 -11.3208 1.00000
6 -9.3333 1.00000
7 -9.1357 1.00000
8 -8.6451 1.00000
9 -8.4283 1.00000
10 -8.0370 1.00000
11 -8.0338 1.00000
12 -7.9671 1.00000
13 -7.5427 1.00000
14 -7.4793 1.00000
15 -7.3289 1.00000
16 -7.3092 1.00000
17 -7.1464 1.00000
18 -7.1454 1.00000
19 -7.0172 1.00000
20 -6.8560 1.00000
21 -6.8152 1.00000
22 -6.8111 1.00000
23 -6.8068 1.00000
24 -6.7990 1.00000
25 -6.6321 1.00000
26 -6.6297 1.00000
27 -6.5740 1.00000
28 -6.4730 1.00000
29 -6.4710 1.00000
30 -6.4362 1.00000
31 -6.4082 1.00000
32 -6.4063 1.00000
33 -6.3205 1.00000
34 -6.3029 1.00000
35 -6.2744 1.00000
36 -6.2014 1.00000
37 -6.1911 1.00000
38 -6.1808 1.00000
39 -6.1226 1.00000
40 -6.0787 1.00000
41 -6.0697 1.00000
42 -6.0513 1.00000
43 -6.0429 1.00000
44 -6.0265 1.00000
45 -5.9331 1.00000
46 -5.9232 1.00000
47 -5.9151 1.00000
48 -5.8774 1.00000
49 -5.8324 1.00000
50 -5.8242 1.00000
51 -5.7598 1.00000
52 -5.7567 1.00000
53 -5.7345 1.00000
54 -5.7255 1.00000
55 -5.7088 1.00000
56 -5.6999 1.00000
57 -5.6872 1.00000
58 -5.6818 1.00000
59 -5.6735 1.00000
60 -5.6687 1.00000
61 -5.6632 1.00000
62 -5.6539 1.00000
63 -5.6490 1.00000
64 -5.6466 1.00000
65 -5.5737 1.00000
66 -5.5658 1.00000
67 -5.5008 1.00000
68 -5.4943 1.00000
69 -5.4372 1.00000
70 -5.4098 1.00000
71 -5.3983 1.00000
72 -5.3309 1.00000
73 -5.3186 1.00000
74 -5.3087 1.00000
75 -5.3062 1.00000
76 -5.2423 1.00000
77 -5.2410 1.00000
78 -5.1228 1.00000
79 -5.1171 1.00000
80 -5.0237 1.00000
81 -5.0057 1.00000
82 -4.9588 1.00000
83 -4.9424 1.00000
84 -4.9159 1.00000
85 -4.8996 1.00000
86 -4.8815 1.00000
87 -4.8312 1.00000
88 -4.8016 1.00000
89 -4.7883 1.00000
90 -4.7710 1.00000
91 -4.7644 1.00000
92 -4.7352 1.00000
93 -4.7202 1.00000
94 -4.7090 1.00000
95 -4.6940 1.00000
96 -4.6766 1.00000
97 -4.6612 1.00000
98 -4.6140 1.00000
99 -4.5988 1.00000
100 -4.5633 1.00000
101 -4.5415 1.00000
102 -4.4987 1.00000
103 -4.4930 1.00000
104 -4.4833 1.00000
105 -4.4619 1.00000
106 -4.4517 1.00000
107 -4.4294 1.00000
108 -4.4177 1.00000
109 -4.3863 1.00000
110 -4.3441 1.00000
111 -4.3339 1.00000
112 -4.3027 1.00000
113 -4.2927 1.00000
114 -4.2730 1.00000
115 -4.2491 1.00000
116 -4.2201 1.00000
117 -4.2112 1.00000
118 -4.1737 1.00000
119 -4.0861 1.00000
120 -4.0825 1.00000
121 -4.0669 1.00000
122 -4.0412 1.00000
123 -4.0370 1.00000
124 -3.9986 1.00000
125 -3.9710 1.00000
126 -3.9541 1.00000
127 -3.8931 1.00000
128 -3.8797 1.00000
129 -3.8774 1.00000
130 -3.8702 1.00000
131 -3.8517 1.00000
132 -3.8311 1.00000
133 -3.7844 1.00000
134 -3.7743 1.00000
135 -3.7693 1.00000
136 -3.7627 1.00000
137 -3.7542 1.00000
138 -3.7229 1.00000
139 -3.7059 1.00000
140 -3.6936 1.00000
141 -3.6748 1.00000
142 -3.6671 1.00000
143 -3.6511 1.00000
144 -3.6429 1.00000
145 -3.6115 1.00000
146 -3.6031 1.00000
147 -3.5708 1.00000
148 -3.4930 1.00000
149 -3.4813 1.00000
150 -3.4704 1.00000
151 -3.4646 1.00000
152 -3.4592 1.00000
153 -3.4524 1.00000
154 -3.4298 1.00000
155 -3.4115 1.00000
156 -3.3822 1.00000
157 -3.3707 1.00000
158 -3.3686 1.00000
159 -3.3431 1.00000
160 -3.3386 1.00000
161 -3.3213 1.00000
162 -3.3065 1.00000
163 -3.2868 1.00000
164 -3.2719 1.00000
165 -3.2574 1.00000
166 -3.2545 1.00000
167 -3.2470 1.00000
168 -3.2295 1.00000
169 -3.2126 1.00000
170 -3.1974 1.00000
171 -3.1911 1.00000
172 -3.1759 1.00000
173 -3.1492 1.00000
174 -3.1408 1.00000
175 -3.1247 1.00000
176 -3.1069 1.00000
177 -3.0982 1.00000
178 -3.0916 1.00000
179 -3.0820 1.00000
180 -3.0669 1.00000
181 -3.0595 1.00000
182 -3.0430 1.00000
183 -3.0267 1.00000
184 -2.9951 1.00000
185 -2.9759 1.00000
186 -2.9649 1.00000
187 -2.9511 1.00000
188 -2.9386 1.00000
189 -2.9340 1.00000
190 -2.9229 1.00000
191 -2.9097 1.00000
192 -2.9079 1.00000
193 -2.9007 1.00000
194 -2.8931 1.00000
195 -2.8848 1.00000
196 -2.8696 1.00000
197 -2.8659 1.00000
198 -2.8585 1.00000
199 -2.8123 1.00000
200 -2.7930 1.00000
201 -2.7574 1.00000
202 -2.7105 1.00000
203 -2.6856 1.00000
204 -2.6513 1.00000
205 -2.6164 1.00000
206 -2.6037 1.00000
207 -2.5948 1.00000
208 -2.5820 1.00000
209 -2.5622 1.00000
210 -2.4998 1.00000
211 -2.4822 1.00000
212 -2.4798 1.00000
213 -2.4719 1.00000
214 -2.4618 1.00000
215 -2.4429 1.00000
216 -2.3217 1.00000
217 -2.3129 1.00000
218 -2.3054 1.00000
219 -2.2965 1.00000
220 -2.2697 1.00000
221 -2.2484 1.00000
222 -2.1501 1.00000
223 -2.1473 1.00000
224 -2.1426 1.00000
225 -2.1364 1.00000
226 -2.1301 1.00000
227 -2.1280 1.00000
228 -2.1244 1.00000
229 -2.1108 1.00000
230 -2.0999 1.00000
231 -2.0956 1.00000
232 -2.0788 1.00000
233 -2.0619 1.00000
234 -2.0420 1.00000
235 -2.0269 1.00000
236 -2.0172 1.00000
237 -2.0078 1.00000
238 -1.9395 1.00000
239 -1.9296 1.00000
240 -1.9216 1.00000
241 -1.9114 1.00000
242 -1.8800 1.00000
243 -1.8646 1.00000
244 -1.8268 1.00000
245 -1.7926 1.00000
246 -1.7543 1.00000
247 -1.7294 1.00000
248 -1.7023 1.00000
249 -1.6849 1.00000
250 -1.6798 1.00000
251 -1.6601 1.00000
252 -1.6420 1.00000
253 -1.5745 1.00000
254 -1.5529 1.00000
255 -1.5450 1.00000
256 -1.5166 1.00000
257 -1.4749 1.00000
258 -1.4679 1.00000
259 -1.3878 1.00000
260 -1.3647 1.00000
261 -1.3592 1.00000
262 -1.3449 1.00000
263 -1.3316 1.00000
264 -1.3256 1.00000
265 -1.3106 1.00000
266 -1.2764 1.00000
267 -1.2667 1.00000
268 -1.1976 1.00000
269 -1.1781 1.00000
270 -1.1604 1.00000
271 -1.1563 1.00000
272 -1.1438 1.00000
273 -1.1380 1.00000
274 -1.1049 1.00000
275 -1.0860 1.00000
276 -1.0792 1.00000
277 -1.0726 1.00000
278 -1.0658 1.00000
279 -1.0613 1.00000
280 -1.0518 1.00000
281 -1.0296 1.00000
282 -1.0251 1.00000
283 -0.9944 1.00000
284 -0.9833 1.00000
285 -0.9701 1.00000
286 -0.9443 1.00000
287 -0.9344 1.00000
288 -0.9128 1.00000
289 -0.8966 1.00000
290 -0.8690 1.00000
291 -0.8580 1.00000
292 -0.8171 1.00000
293 -0.8026 1.00000
294 -0.8008 1.00000
295 -0.7971 1.00000
296 -0.7882 1.00000
297 -0.7459 1.00000
298 -0.6449 1.00000
299 -0.6363 1.00000
300 -0.5992 1.00000
301 -0.5866 1.00000
302 -0.5786 1.00000
303 -0.5722 1.00000
304 -0.5450 1.00000
305 -0.5267 1.00000
306 -0.5075 1.00000
307 -0.4694 1.00000
308 -0.4607 1.00000
309 -0.4427 1.00000
310 -0.4154 1.00000
311 -0.3973 1.00000
312 -0.3918 1.00000
313 -0.3754 1.00000
314 -0.3442 1.00000
315 -0.3318 1.00000
316 -0.3278 1.00000
317 -0.2868 1.00000
318 -0.2784 1.00000
319 -0.2736 1.00000
320 -0.2487 1.00000
321 -0.2216 1.00000
322 -0.2084 1.00000
323 -0.1789 1.00000
324 -0.1702 1.00000
325 -0.1560 1.00000
326 -0.1513 1.00000
327 -0.1444 1.00000
328 -0.1360 1.00001
329 -0.1274 1.00003
330 -0.0984 1.00060
331 -0.0953 1.00080
332 -0.0889 1.00142
333 -0.0819 1.00256
334 -0.0753 1.00428
335 -0.0683 1.00698
336 -0.0458 1.02347
337 0.0225 0.68543
338 0.0413 0.37371
339 0.0475 0.27591
340 0.0526 0.20425
341 0.0775 -0.00687
342 0.0991 -0.03451
343 0.1014 -0.03331
344 0.1117 -0.02498
345 0.1168 -0.02025
346 0.1228 -0.01517
347 0.1273 -0.01184
348 0.1485 -0.00275
349 0.1499 -0.00245
350 0.2653 -0.00000
351 0.3072 -0.00000
352 0.3199 -0.00000
353 0.3377 -0.00000
354 0.3426 -0.00000
355 0.3663 -0.00000
356 0.3727 -0.00000
357 0.3819 -0.00000
358 0.5817 -0.00000
359 0.6899 -0.00000
360 0.7082 -0.00000
361 0.7123 -0.00000
362 0.8041 -0.00000
363 0.8502 -0.00000
364 0.8866 -0.00000
365 0.9031 -0.00000
366 0.9781 -0.00000
367 1.5163 0.00000
368 1.6479 0.00000
369 1.6528 0.00000
370 1.7315 0.00000
371 1.8127 0.00000
372 1.9103 0.00000
373 1.9702 0.00000
374 2.0167 0.00000
375 2.0208 0.00000
376 2.1067 0.00000
377 2.1932 0.00000
378 2.3478 0.00000
379 2.3541 0.00000
380 2.5282 0.00000
381 2.5394 0.00000
382 2.9753 0.00000
383 3.0076 0.00000
384 3.0360 0.00000
385 3.0720 0.00000
386 3.2188 0.00000
387 3.3032 0.00000
388 3.5624 0.00000
389 3.5657 0.00000
390 3.5977 0.00000
391 3.6240 0.00000
392 3.9886 0.00000
393 3.9994 0.00000
394 4.0634 0.00000
395 4.1854 0.00000
396 4.2175 0.00000
397 4.2951 0.00000
398 4.3435 0.00000
399 4.3746 0.00000
400 4.4828 0.00000
401 4.5116 0.00000
402 4.6603 0.00000
403 4.8577 0.00000
404 5.2884 0.00000
405 5.2962 0.00000
406 5.3730 0.00000
407 5.4470 0.00000
408 5.4887 0.00000
409 5.5406 0.00000
410 5.5700 0.00000
411 5.6466 0.00000
412 5.6744 0.00000
413 5.7245 0.00000
414 5.7490 0.00000
415 5.7831 0.00000
416 5.8531 0.00000
417 5.9449 0.00000
418 5.9855 0.00000
419 6.0393 0.00000
420 6.0622 0.00000
421 6.1618 0.00000
422 6.1876 0.00000
423 6.2130 0.00000
424 6.2280 0.00000
425 6.2344 0.00000
426 6.2514 0.00000
427 6.3057 0.00000
428 6.3172 0.00000
429 6.3641 0.00000
430 6.4385 0.00000
431 6.4736 0.00000
432 6.6472 0.00000
433 6.7153 0.00000
434 6.7551 0.00000
435 6.8242 0.00000
436 6.8765 0.00000
437 6.9357 0.00000
438 6.9728 0.00000
439 6.9975 0.00000
440 7.0235 0.00000
441 7.0429 0.00000
442 7.0865 0.00000
443 7.1222 0.00000
444 7.1514 0.00000
445 7.2012 0.00000
446 7.2375 0.00000
447 7.2739 0.00000
448 7.6800 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0957 1.00000
2 -21.7373 1.00000
3 -21.3577 1.00000
4 -20.5489 1.00000
5 -11.3207 1.00000
6 -9.3330 1.00000
7 -9.1358 1.00000
8 -8.6459 1.00000
9 -8.4279 1.00000
10 -8.0362 1.00000
11 -8.0338 1.00000
12 -7.9672 1.00000
13 -7.5428 1.00000
14 -7.4788 1.00000
15 -7.3315 1.00000
16 -7.3083 1.00000
17 -7.1462 1.00000
18 -7.1449 1.00000
19 -7.0188 1.00000
20 -6.8560 1.00000
21 -6.8154 1.00000
22 -6.8132 1.00000
23 -6.8021 1.00000
24 -6.7993 1.00000
25 -6.6310 1.00000
26 -6.6281 1.00000
27 -6.5744 1.00000
28 -6.4735 1.00000
29 -6.4714 1.00000
30 -6.4401 1.00000
31 -6.4080 1.00000
32 -6.4050 1.00000
33 -6.3111 1.00000
34 -6.3029 1.00000
35 -6.2752 1.00000
36 -6.2002 1.00000
37 -6.1885 1.00000
38 -6.1845 1.00000
39 -6.1374 1.00000
40 -6.0788 1.00000
41 -6.0695 1.00000
42 -6.0557 1.00000
43 -6.0427 1.00000
44 -6.0318 1.00000
45 -5.9350 1.00000
46 -5.9284 1.00000
47 -5.9064 1.00000
48 -5.8585 1.00000
49 -5.8272 1.00000
50 -5.8243 1.00000
51 -5.7606 1.00000
52 -5.7584 1.00000
53 -5.7353 1.00000
54 -5.7301 1.00000
55 -5.7116 1.00000
56 -5.7056 1.00000
57 -5.6881 1.00000
58 -5.6746 1.00000
59 -5.6707 1.00000
60 -5.6661 1.00000
61 -5.6581 1.00000
62 -5.6551 1.00000
63 -5.6510 1.00000
64 -5.6422 1.00000
65 -5.5778 1.00000
66 -5.5695 1.00000
67 -5.5002 1.00000
68 -5.4970 1.00000
69 -5.4348 1.00000
70 -5.4081 1.00000
71 -5.4023 1.00000
72 -5.3299 1.00000
73 -5.3206 1.00000
74 -5.3103 1.00000
75 -5.3067 1.00000
76 -5.2435 1.00000
77 -5.2411 1.00000
78 -5.1233 1.00000
79 -5.1211 1.00000
80 -5.0189 1.00000
81 -5.0057 1.00000
82 -4.9450 1.00000
83 -4.9429 1.00000
84 -4.9163 1.00000
85 -4.8992 1.00000
86 -4.8893 1.00000
87 -4.8475 1.00000
88 -4.7986 1.00000
89 -4.7854 1.00000
90 -4.7691 1.00000
91 -4.7595 1.00000
92 -4.7281 1.00000
93 -4.7225 1.00000
94 -4.7069 1.00000
95 -4.6943 1.00000
96 -4.6803 1.00000
97 -4.6732 1.00000
98 -4.6065 1.00000
99 -4.6006 1.00000
100 -4.5588 1.00000
101 -4.5414 1.00000
102 -4.5149 1.00000
103 -4.4937 1.00000
104 -4.4788 1.00000
105 -4.4605 1.00000
106 -4.4574 1.00000
107 -4.4411 1.00000
108 -4.4166 1.00000
109 -4.3576 1.00000
110 -4.3401 1.00000
111 -4.3382 1.00000
112 -4.3065 1.00000
113 -4.2958 1.00000
114 -4.2757 1.00000
115 -4.2352 1.00000
116 -4.2210 1.00000
117 -4.2170 1.00000
118 -4.1730 1.00000
119 -4.0857 1.00000
120 -4.0832 1.00000
121 -4.0720 1.00000
122 -4.0401 1.00000
123 -4.0322 1.00000
124 -3.9964 1.00000
125 -3.9723 1.00000
126 -3.9571 1.00000
127 -3.8930 1.00000
128 -3.8826 1.00000
129 -3.8776 1.00000
130 -3.8638 1.00000
131 -3.8417 1.00000
132 -3.8314 1.00000
133 -3.7801 1.00000
134 -3.7752 1.00000
135 -3.7690 1.00000
136 -3.7657 1.00000
137 -3.7549 1.00000
138 -3.7274 1.00000
139 -3.7075 1.00000
140 -3.6942 1.00000
141 -3.6793 1.00000
142 -3.6662 1.00000
143 -3.6507 1.00000
144 -3.6427 1.00000
145 -3.6122 1.00000
146 -3.5895 1.00000
147 -3.5696 1.00000
148 -3.4925 1.00000
149 -3.4805 1.00000
150 -3.4741 1.00000
151 -3.4672 1.00000
152 -3.4609 1.00000
153 -3.4526 1.00000
154 -3.4321 1.00000
155 -3.4042 1.00000
156 -3.3824 1.00000
157 -3.3701 1.00000
158 -3.3530 1.00000
159 -3.3418 1.00000
160 -3.3304 1.00000
161 -3.3180 1.00000
162 -3.3040 1.00000
163 -3.2917 1.00000
164 -3.2729 1.00000
165 -3.2624 1.00000
166 -3.2552 1.00000
167 -3.2509 1.00000
168 -3.2231 1.00000
169 -3.2141 1.00000
170 -3.1986 1.00000
171 -3.1920 1.00000
172 -3.1802 1.00000
173 -3.1427 1.00000
174 -3.1382 1.00000
175 -3.1165 1.00000
176 -3.1055 1.00000
177 -3.0993 1.00000
178 -3.0944 1.00000
179 -3.0849 1.00000
180 -3.0755 1.00000
181 -3.0575 1.00000
182 -3.0478 1.00000
183 -3.0370 1.00000
184 -2.9886 1.00000
185 -2.9776 1.00000
186 -2.9691 1.00000
187 -2.9538 1.00000
188 -2.9401 1.00000
189 -2.9376 1.00000
190 -2.9189 1.00000
191 -2.9101 1.00000
192 -2.9024 1.00000
193 -2.8978 1.00000
194 -2.8909 1.00000
195 -2.8845 1.00000
196 -2.8734 1.00000
197 -2.8633 1.00000
198 -2.8583 1.00000
199 -2.8146 1.00000
200 -2.7941 1.00000
201 -2.7763 1.00000
202 -2.6956 1.00000
203 -2.6896 1.00000
204 -2.6794 1.00000
205 -2.6132 1.00000
206 -2.6083 1.00000
207 -2.5923 1.00000
208 -2.5860 1.00000
209 -2.5498 1.00000
210 -2.5332 1.00000
211 -2.4840 1.00000
212 -2.4803 1.00000
213 -2.4728 1.00000
214 -2.4493 1.00000
215 -2.4131 1.00000
216 -2.3209 1.00000
217 -2.3073 1.00000
218 -2.3049 1.00000
219 -2.2978 1.00000
220 -2.2954 1.00000
221 -2.2541 1.00000
222 -2.1510 1.00000
223 -2.1495 1.00000
224 -2.1415 1.00000
225 -2.1367 1.00000
226 -2.1323 1.00000
227 -2.1299 1.00000
228 -2.1246 1.00000
229 -2.1198 1.00000
230 -2.1004 1.00000
231 -2.0942 1.00000
232 -2.0780 1.00000
233 -2.0610 1.00000
234 -2.0318 1.00000
235 -2.0269 1.00000
236 -2.0140 1.00000
237 -2.0034 1.00000
238 -1.9375 1.00000
239 -1.9323 1.00000
240 -1.9199 1.00000
241 -1.9180 1.00000
242 -1.8757 1.00000
243 -1.8610 1.00000
244 -1.8104 1.00000
245 -1.7759 1.00000
246 -1.7545 1.00000
247 -1.7248 1.00000
248 -1.7183 1.00000
249 -1.6868 1.00000
250 -1.6664 1.00000
251 -1.6575 1.00000
252 -1.6480 1.00000
253 -1.5737 1.00000
254 -1.5628 1.00000
255 -1.5424 1.00000
256 -1.5348 1.00000
257 -1.4726 1.00000
258 -1.4681 1.00000
259 -1.3832 1.00000
260 -1.3724 1.00000
261 -1.3629 1.00000
262 -1.3454 1.00000
263 -1.3291 1.00000
264 -1.3253 1.00000
265 -1.3031 1.00000
266 -1.2749 1.00000
267 -1.2681 1.00000
268 -1.1915 1.00000
269 -1.1820 1.00000
270 -1.1564 1.00000
271 -1.1537 1.00000
272 -1.1399 1.00000
273 -1.1369 1.00000
274 -1.1050 1.00000
275 -1.1000 1.00000
276 -1.0801 1.00000
277 -1.0728 1.00000
278 -1.0702 1.00000
279 -1.0595 1.00000
280 -1.0565 1.00000
281 -1.0300 1.00000
282 -1.0242 1.00000
283 -1.0020 1.00000
284 -0.9931 1.00000
285 -0.9639 1.00000
286 -0.9480 1.00000
287 -0.9408 1.00000
288 -0.9092 1.00000
289 -0.8885 1.00000
290 -0.8662 1.00000
291 -0.8581 1.00000
292 -0.8157 1.00000
293 -0.8049 1.00000
294 -0.7999 1.00000
295 -0.7942 1.00000
296 -0.7839 1.00000
297 -0.7633 1.00000
298 -0.6494 1.00000
299 -0.6348 1.00000
300 -0.6008 1.00000
301 -0.5879 1.00000
302 -0.5785 1.00000
303 -0.5613 1.00000
304 -0.5363 1.00000
305 -0.5291 1.00000
306 -0.5050 1.00000
307 -0.4748 1.00000
308 -0.4629 1.00000
309 -0.4438 1.00000
310 -0.4029 1.00000
311 -0.3975 1.00000
312 -0.3862 1.00000
313 -0.3754 1.00000
314 -0.3454 1.00000
315 -0.3298 1.00000
316 -0.3234 1.00000
317 -0.2912 1.00000
318 -0.2772 1.00000
319 -0.2727 1.00000
320 -0.2489 1.00000
321 -0.2168 1.00000
322 -0.2100 1.00000
323 -0.1821 1.00000
324 -0.1762 1.00000
325 -0.1538 1.00000
326 -0.1519 1.00000
327 -0.1425 1.00000
328 -0.1333 1.00001
329 -0.1276 1.00002
330 -0.1010 1.00046
331 -0.0934 1.00096
332 -0.0884 1.00149
333 -0.0854 1.00192
334 -0.0700 1.00625
335 -0.0627 1.00999
336 -0.0350 1.03268
337 0.0239 0.66336
338 0.0408 0.38222
339 0.0493 0.25059
340 0.0561 0.15989
341 0.0796 -0.01434
342 0.0992 -0.03449
343 0.1008 -0.03369
344 0.1101 -0.02644
345 0.1154 -0.02154
346 0.1178 -0.01939
347 0.1274 -0.01176
348 0.1487 -0.00270
349 0.1504 -0.00236
350 0.2804 -0.00000
351 0.2874 -0.00000
352 0.3085 -0.00000
353 0.3399 -0.00000
354 0.3446 -0.00000
355 0.3678 -0.00000
356 0.3801 -0.00000
357 0.3827 -0.00000
358 0.5731 -0.00000
359 0.6896 -0.00000
360 0.7079 -0.00000
361 0.7123 -0.00000
362 0.8224 -0.00000
363 0.8419 -0.00000
364 0.8905 -0.00000
365 0.9081 -0.00000
366 0.9761 -0.00000
367 1.5163 0.00000
368 1.6475 0.00000
369 1.6487 0.00000
370 1.7235 0.00000
371 1.8185 0.00000
372 1.9260 0.00000
373 1.9596 0.00000
374 2.0170 0.00000
375 2.0174 0.00000
376 2.1294 0.00000
377 2.1907 0.00000
378 2.3411 0.00000
379 2.3507 0.00000
380 2.5228 0.00000
381 2.5316 0.00000
382 2.9817 0.00000
383 3.0060 0.00000
384 3.0307 0.00000
385 3.0630 0.00000
386 3.2094 0.00000
387 3.3105 0.00000
388 3.5614 0.00000
389 3.5655 0.00000
390 3.5875 0.00000
391 3.6143 0.00000
392 3.9887 0.00000
393 4.0213 0.00000
394 4.0455 0.00000
395 4.1890 0.00000
396 4.2108 0.00000
397 4.2971 0.00000
398 4.3435 0.00000
399 4.3577 0.00000
400 4.4959 0.00000
401 4.5127 0.00000
402 4.7168 0.00000
403 4.9195 0.00000
404 5.2120 0.00000
405 5.2922 0.00000
406 5.2977 0.00000
407 5.3568 0.00000
408 5.4435 0.00000
409 5.5043 0.00000
410 5.5749 0.00000
411 5.6249 0.00000
412 5.6905 0.00000
413 5.7215 0.00000
414 5.7524 0.00000
415 5.8475 0.00000
416 5.9392 0.00000
417 5.9799 0.00000
418 5.9928 0.00000
419 6.0432 0.00000
420 6.1514 0.00000
421 6.1675 0.00000
422 6.1910 0.00000
423 6.2283 0.00000
424 6.2341 0.00000
425 6.2483 0.00000
426 6.2601 0.00000
427 6.2891 0.00000
428 6.3388 0.00000
429 6.3531 0.00000
430 6.4076 0.00000
431 6.4699 0.00000
432 6.6261 0.00000
433 6.7211 0.00000
434 6.7888 0.00000
435 6.8399 0.00000
436 6.9223 0.00000
437 6.9463 0.00000
438 6.9777 0.00000
439 7.0052 0.00000
440 7.0309 0.00000
441 7.0479 0.00000
442 7.0756 0.00000
443 7.1339 0.00000
444 7.1669 0.00000
445 7.2057 0.00000
446 7.2585 0.00000
447 7.3440 0.00000
448 8.5344 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.0957 1.00000
2 -21.7373 1.00000
3 -21.3577 1.00000
4 -20.5489 1.00000
5 -11.3207 1.00000
6 -9.3335 1.00000
7 -9.1356 1.00000
8 -8.6462 1.00000
9 -8.4269 1.00000
10 -8.0362 1.00000
11 -8.0351 1.00000
12 -7.9665 1.00000
13 -7.5431 1.00000
14 -7.4789 1.00000
15 -7.3323 1.00000
16 -7.3044 1.00000
17 -7.1461 1.00000
18 -7.1444 1.00000
19 -7.0190 1.00000
20 -6.8548 1.00000
21 -6.8162 1.00000
22 -6.8127 1.00000
23 -6.8076 1.00000
24 -6.8022 1.00000
25 -6.6322 1.00000
26 -6.6291 1.00000
27 -6.5735 1.00000
28 -6.4746 1.00000
29 -6.4705 1.00000
30 -6.4349 1.00000
31 -6.4073 1.00000
32 -6.4048 1.00000
33 -6.3174 1.00000
34 -6.3027 1.00000
35 -6.2723 1.00000
36 -6.2056 1.00000
37 -6.1906 1.00000
38 -6.1811 1.00000
39 -6.1220 1.00000
40 -6.0795 1.00000
41 -6.0738 1.00000
42 -6.0537 1.00000
43 -6.0411 1.00000
44 -6.0214 1.00000
45 -5.9351 1.00000
46 -5.9284 1.00000
47 -5.9142 1.00000
48 -5.8774 1.00000
49 -5.8297 1.00000
50 -5.8206 1.00000
51 -5.7583 1.00000
52 -5.7558 1.00000
53 -5.7322 1.00000
54 -5.7281 1.00000
55 -5.7096 1.00000
56 -5.7007 1.00000
57 -5.6907 1.00000
58 -5.6811 1.00000
59 -5.6709 1.00000
60 -5.6660 1.00000
61 -5.6590 1.00000
62 -5.6538 1.00000
63 -5.6510 1.00000
64 -5.6464 1.00000
65 -5.5747 1.00000
66 -5.5641 1.00000
67 -5.5014 1.00000
68 -5.4962 1.00000
69 -5.4366 1.00000
70 -5.4080 1.00000
71 -5.4026 1.00000
72 -5.3264 1.00000
73 -5.3224 1.00000
74 -5.3100 1.00000
75 -5.3054 1.00000
76 -5.2426 1.00000
77 -5.2416 1.00000
78 -5.1221 1.00000
79 -5.1181 1.00000
80 -5.0182 1.00000
81 -5.0041 1.00000
82 -4.9695 1.00000
83 -4.9504 1.00000
84 -4.9146 1.00000
85 -4.8908 1.00000
86 -4.8868 1.00000
87 -4.8451 1.00000
88 -4.8003 1.00000
89 -4.7841 1.00000
90 -4.7760 1.00000
91 -4.7474 1.00000
92 -4.7347 1.00000
93 -4.7171 1.00000
94 -4.7119 1.00000
95 -4.6959 1.00000
96 -4.6718 1.00000
97 -4.6629 1.00000
98 -4.6186 1.00000
99 -4.5952 1.00000
100 -4.5640 1.00000
101 -4.5354 1.00000
102 -4.4971 1.00000
103 -4.4921 1.00000
104 -4.4873 1.00000
105 -4.4631 1.00000
106 -4.4570 1.00000
107 -4.4264 1.00000
108 -4.4169 1.00000
109 -4.3842 1.00000
110 -4.3417 1.00000
111 -4.3340 1.00000
112 -4.3063 1.00000
113 -4.2974 1.00000
114 -4.2714 1.00000
115 -4.2462 1.00000
116 -4.2202 1.00000
117 -4.2082 1.00000
118 -4.1750 1.00000
119 -4.0875 1.00000
120 -4.0835 1.00000
121 -4.0719 1.00000
122 -4.0423 1.00000
123 -4.0323 1.00000
124 -3.9977 1.00000
125 -3.9710 1.00000
126 -3.9580 1.00000
127 -3.8932 1.00000
128 -3.8821 1.00000
129 -3.8758 1.00000
130 -3.8716 1.00000
131 -3.8425 1.00000
132 -3.8268 1.00000
133 -3.7930 1.00000
134 -3.7792 1.00000
135 -3.7695 1.00000
136 -3.7585 1.00000
137 -3.7487 1.00000
138 -3.7209 1.00000
139 -3.7039 1.00000
140 -3.6965 1.00000
141 -3.6842 1.00000
142 -3.6694 1.00000
143 -3.6502 1.00000
144 -3.6447 1.00000
145 -3.6173 1.00000
146 -3.5994 1.00000
147 -3.5691 1.00000
148 -3.4927 1.00000
149 -3.4789 1.00000
150 -3.4707 1.00000
151 -3.4666 1.00000
152 -3.4589 1.00000
153 -3.4518 1.00000
154 -3.4320 1.00000
155 -3.4008 1.00000
156 -3.3826 1.00000
157 -3.3717 1.00000
158 -3.3533 1.00000
159 -3.3427 1.00000
160 -3.3340 1.00000
161 -3.3217 1.00000
162 -3.2993 1.00000
163 -3.2913 1.00000
164 -3.2727 1.00000
165 -3.2653 1.00000
166 -3.2564 1.00000
167 -3.2513 1.00000
168 -3.2250 1.00000
169 -3.2163 1.00000
170 -3.2018 1.00000
171 -3.1973 1.00000
172 -3.1742 1.00000
173 -3.1423 1.00000
174 -3.1312 1.00000
175 -3.1247 1.00000
176 -3.1082 1.00000
177 -3.1045 1.00000
178 -3.0905 1.00000
179 -3.0797 1.00000
180 -3.0655 1.00000
181 -3.0609 1.00000
182 -3.0442 1.00000
183 -3.0235 1.00000
184 -2.9902 1.00000
185 -2.9781 1.00000
186 -2.9716 1.00000
187 -2.9528 1.00000
188 -2.9398 1.00000
189 -2.9364 1.00000
190 -2.9220 1.00000
191 -2.9116 1.00000
192 -2.9007 1.00000
193 -2.8986 1.00000
194 -2.8871 1.00000
195 -2.8798 1.00000
196 -2.8737 1.00000
197 -2.8668 1.00000
198 -2.8541 1.00000
199 -2.8052 1.00000
200 -2.7928 1.00000
201 -2.7693 1.00000
202 -2.7012 1.00000
203 -2.6937 1.00000
204 -2.6610 1.00000
205 -2.6107 1.00000
206 -2.6039 1.00000
207 -2.5922 1.00000
208 -2.5829 1.00000
209 -2.5629 1.00000
210 -2.5366 1.00000
211 -2.4887 1.00000
212 -2.4836 1.00000
213 -2.4733 1.00000
214 -2.4485 1.00000
215 -2.4327 1.00000
216 -2.3218 1.00000
217 -2.3121 1.00000
218 -2.3072 1.00000
219 -2.3043 1.00000
220 -2.2676 1.00000
221 -2.2563 1.00000
222 -2.1511 1.00000
223 -2.1477 1.00000
224 -2.1390 1.00000
225 -2.1369 1.00000
226 -2.1326 1.00000
227 -2.1268 1.00000
228 -2.1215 1.00000
229 -2.1199 1.00000
230 -2.1068 1.00000
231 -2.0902 1.00000
232 -2.0717 1.00000
233 -2.0616 1.00000
234 -2.0354 1.00000
235 -2.0277 1.00000
236 -2.0160 1.00000
237 -2.0082 1.00000
238 -1.9413 1.00000
239 -1.9358 1.00000
240 -1.9137 1.00000
241 -1.9001 1.00000
242 -1.8770 1.00000
243 -1.8586 1.00000
244 -1.8409 1.00000
245 -1.7731 1.00000
246 -1.7529 1.00000
247 -1.7202 1.00000
248 -1.7131 1.00000
249 -1.6852 1.00000
250 -1.6680 1.00000
251 -1.6641 1.00000
252 -1.6548 1.00000
253 -1.5738 1.00000
254 -1.5619 1.00000
255 -1.5394 1.00000
256 -1.5298 1.00000
257 -1.4719 1.00000
258 -1.4673 1.00000
259 -1.3899 1.00000
260 -1.3683 1.00000
261 -1.3623 1.00000
262 -1.3429 1.00000
263 -1.3353 1.00000
264 -1.3223 1.00000
265 -1.3097 1.00000
266 -1.2775 1.00000
267 -1.2560 1.00000
268 -1.1921 1.00000
269 -1.1734 1.00000
270 -1.1607 1.00000
271 -1.1548 1.00000
272 -1.1500 1.00000
273 -1.1347 1.00000
274 -1.1007 1.00000
275 -1.0972 1.00000
276 -1.0778 1.00000
277 -1.0711 1.00000
278 -1.0664 1.00000
279 -1.0571 1.00000
280 -1.0520 1.00000
281 -1.0285 1.00000
282 -1.0251 1.00000
283 -1.0007 1.00000
284 -0.9924 1.00000
285 -0.9588 1.00000
286 -0.9552 1.00000
287 -0.9364 1.00000
288 -0.9171 1.00000
289 -0.9008 1.00000
290 -0.8654 1.00000
291 -0.8624 1.00000
292 -0.8122 1.00000
293 -0.8030 1.00000
294 -0.8002 1.00000
295 -0.7962 1.00000
296 -0.7807 1.00000
297 -0.7527 1.00000
298 -0.6417 1.00000
299 -0.6299 1.00000
300 -0.6203 1.00000
301 -0.5920 1.00000
302 -0.5804 1.00000
303 -0.5671 1.00000
304 -0.5334 1.00000
305 -0.5260 1.00000
306 -0.5089 1.00000
307 -0.4729 1.00000
308 -0.4606 1.00000
309 -0.4404 1.00000
310 -0.4037 1.00000
311 -0.3979 1.00000
312 -0.3915 1.00000
313 -0.3737 1.00000
314 -0.3440 1.00000
315 -0.3334 1.00000
316 -0.3312 1.00000
317 -0.2879 1.00000
318 -0.2768 1.00000
319 -0.2750 1.00000
320 -0.2502 1.00000
321 -0.2224 1.00000
322 -0.2060 1.00000
323 -0.1782 1.00000
324 -0.1700 1.00000
325 -0.1601 1.00000
326 -0.1535 1.00000
327 -0.1406 1.00000
328 -0.1356 1.00001
329 -0.1301 1.00002
330 -0.1009 1.00047
331 -0.0932 1.00098
332 -0.0867 1.00172
333 -0.0842 1.00213
334 -0.0786 1.00334
335 -0.0606 1.01136
336 -0.0435 1.02558
337 0.0249 0.64676
338 0.0404 0.38756
339 0.0492 0.25142
340 0.0557 0.16523
341 0.0804 -0.01674
342 0.1014 -0.03335
343 0.1092 -0.02725
344 0.1147 -0.02220
345 0.1164 -0.02058
346 0.1205 -0.01704
347 0.1241 -0.01415
348 0.1497 -0.00250
349 0.1504 -0.00235
350 0.2888 -0.00000
351 0.3070 -0.00000
352 0.3117 -0.00000
353 0.3317 -0.00000
354 0.3358 -0.00000
355 0.3675 -0.00000
356 0.3745 -0.00000
357 0.3828 -0.00000
358 0.5668 -0.00000
359 0.6948 -0.00000
360 0.7098 -0.00000
361 0.7105 -0.00000
362 0.8212 -0.00000
363 0.8418 -0.00000
364 0.8932 -0.00000
365 0.8977 -0.00000
366 0.9689 -0.00000
367 1.5162 0.00000
368 1.6476 0.00000
369 1.6533 0.00000
370 1.7152 0.00000
371 1.8274 0.00000
372 1.9282 0.00000
373 1.9562 0.00000
374 2.0156 0.00000
375 2.0193 0.00000
376 2.1248 0.00000
377 2.1951 0.00000
378 2.3396 0.00000
379 2.3503 0.00000
380 2.5234 0.00000
381 2.5336 0.00000
382 2.9861 0.00000
383 3.0158 0.00000
384 3.0334 0.00000
385 3.0563 0.00000
386 3.2011 0.00000
387 3.3269 0.00000
388 3.5633 0.00000
389 3.5659 0.00000
390 3.5810 0.00000
391 3.6258 0.00000
392 3.9891 0.00000
393 4.0209 0.00000
394 4.0496 0.00000
395 4.1597 0.00000
396 4.2264 0.00000
397 4.2973 0.00000
398 4.3317 0.00000
399 4.3589 0.00000
400 4.4951 0.00000
401 4.5113 0.00000
402 4.7124 0.00000
403 4.8972 0.00000
404 5.2205 0.00000
405 5.2859 0.00000
406 5.2967 0.00000
407 5.4070 0.00000
408 5.4603 0.00000
409 5.5173 0.00000
410 5.5848 0.00000
411 5.6282 0.00000
412 5.6754 0.00000
413 5.7351 0.00000
414 5.7669 0.00000
415 5.8487 0.00000
416 5.8979 0.00000
417 5.9530 0.00000
418 5.9980 0.00000
419 6.0606 0.00000
420 6.0899 0.00000
421 6.1774 0.00000
422 6.1925 0.00000
423 6.2179 0.00000
424 6.2312 0.00000
425 6.2412 0.00000
426 6.2550 0.00000
427 6.2730 0.00000
428 6.3208 0.00000
429 6.3429 0.00000
430 6.4208 0.00000
431 6.4816 0.00000
432 6.6381 0.00000
433 6.7319 0.00000
434 6.7741 0.00000
435 6.8332 0.00000
436 6.9138 0.00000
437 6.9586 0.00000
438 6.9893 0.00000
439 7.0044 0.00000
440 7.0179 0.00000
441 7.0538 0.00000
442 7.0739 0.00000
443 7.1430 0.00000
444 7.1639 0.00000
445 7.2094 0.00000
446 7.2516 0.00000
447 7.3353 0.00000
448 8.5948 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0958 1.00000
2 -21.7373 1.00000
3 -21.3578 1.00000
4 -20.5489 1.00000
5 -11.3208 1.00000
6 -9.1503 1.00000
7 -8.8642 1.00000
8 -8.8582 1.00000
9 -8.8529 1.00000
10 -8.4271 1.00000
11 -7.5476 1.00000
12 -7.5421 1.00000
13 -7.5224 1.00000
14 -7.5110 1.00000
15 -7.4617 1.00000
16 -7.3101 1.00000
17 -7.1665 1.00000
18 -7.1613 1.00000
19 -7.1598 1.00000
20 -6.7041 1.00000
21 -6.7008 1.00000
22 -6.6918 1.00000
23 -6.6833 1.00000
24 -6.6794 1.00000
25 -6.6776 1.00000
26 -6.4353 1.00000
27 -6.4138 1.00000
28 -6.4032 1.00000
29 -6.3881 1.00000
30 -6.3868 1.00000
31 -6.3807 1.00000
32 -6.3413 1.00000
33 -6.3313 1.00000
34 -6.3262 1.00000
35 -6.3241 1.00000
36 -6.3204 1.00000
37 -6.3179 1.00000
38 -6.2332 1.00000
39 -6.1908 1.00000
40 -6.1812 1.00000
41 -6.1784 1.00000
42 -6.1710 1.00000
43 -6.1675 1.00000
44 -6.1309 1.00000
45 -6.1269 1.00000
46 -6.1206 1.00000
47 -6.0404 1.00000
48 -5.8842 1.00000
49 -5.8809 1.00000
50 -5.8768 1.00000
51 -5.8758 1.00000
52 -5.8745 1.00000
53 -5.8663 1.00000
54 -5.7598 1.00000
55 -5.7537 1.00000
56 -5.7472 1.00000
57 -5.7014 1.00000
58 -5.6865 1.00000
59 -5.6820 1.00000
60 -5.6791 1.00000
61 -5.6735 1.00000
62 -5.6547 1.00000
63 -5.4038 1.00000
64 -5.4018 1.00000
65 -5.3919 1.00000
66 -5.3846 1.00000
67 -5.3798 1.00000
68 -5.3775 1.00000
69 -5.3747 1.00000
70 -5.3709 1.00000
71 -5.3628 1.00000
72 -5.3472 1.00000
73 -5.3365 1.00000
74 -5.3346 1.00000
75 -5.2483 1.00000
76 -5.2450 1.00000
77 -5.2373 1.00000
78 -5.2326 1.00000
79 -5.2295 1.00000
80 -5.2287 1.00000
81 -5.1342 1.00000
82 -5.1148 1.00000
83 -5.1041 1.00000
84 -4.9342 1.00000
85 -4.9071 1.00000
86 -4.8929 1.00000
87 -4.8389 1.00000
88 -4.8094 1.00000
89 -4.7692 1.00000
90 -4.7655 1.00000
91 -4.7609 1.00000
92 -4.7580 1.00000
93 -4.7549 1.00000
94 -4.7413 1.00000
95 -4.7347 1.00000
96 -4.7339 1.00000
97 -4.7248 1.00000
98 -4.7195 1.00000
99 -4.6768 1.00000
100 -4.6154 1.00000
101 -4.6142 1.00000
102 -4.6115 1.00000
103 -4.5184 1.00000
104 -4.4787 1.00000
105 -4.4263 1.00000
106 -4.4216 1.00000
107 -4.4128 1.00000
108 -4.4054 1.00000
109 -4.4002 1.00000
110 -4.3920 1.00000
111 -4.3464 1.00000
112 -4.2663 1.00000
113 -4.2625 1.00000
114 -4.2611 1.00000
115 -4.1523 1.00000
116 -4.1459 1.00000
117 -4.1224 1.00000
118 -4.0526 1.00000
119 -4.0494 1.00000
120 -4.0419 1.00000
121 -4.0383 1.00000
122 -4.0295 1.00000
123 -4.0276 1.00000
124 -4.0236 1.00000
125 -4.0218 1.00000
126 -4.0180 1.00000
127 -4.0150 1.00000
128 -4.0065 1.00000
129 -3.9884 1.00000
130 -3.9797 1.00000
131 -3.7747 1.00000
132 -3.7448 1.00000
133 -3.7345 1.00000
134 -3.7261 1.00000
135 -3.7125 1.00000
136 -3.7054 1.00000
137 -3.7042 1.00000
138 -3.6994 1.00000
139 -3.6693 1.00000
140 -3.6528 1.00000
141 -3.6409 1.00000
142 -3.5764 1.00000
143 -3.5689 1.00000
144 -3.5657 1.00000
145 -3.5595 1.00000
146 -3.5540 1.00000
147 -3.5458 1.00000
148 -3.5005 1.00000
149 -3.4785 1.00000
150 -3.4665 1.00000
151 -3.4593 1.00000
152 -3.4584 1.00000
153 -3.4545 1.00000
154 -3.4505 1.00000
155 -3.4446 1.00000
156 -3.4217 1.00000
157 -3.4063 1.00000
158 -3.3940 1.00000
159 -3.3922 1.00000
160 -3.3816 1.00000
161 -3.3776 1.00000
162 -3.3542 1.00000
163 -3.3319 1.00000
164 -3.3230 1.00000
165 -3.3118 1.00000
166 -3.2655 1.00000
167 -3.2542 1.00000
168 -3.2501 1.00000
169 -3.2059 1.00000
170 -3.1855 1.00000
171 -3.1823 1.00000
172 -3.1762 1.00000
173 -3.1693 1.00000
174 -3.1656 1.00000
175 -3.1600 1.00000
176 -3.1587 1.00000
177 -3.1552 1.00000
178 -3.1288 1.00000
179 -3.1227 1.00000
180 -3.1153 1.00000
181 -3.0944 1.00000
182 -3.0826 1.00000
183 -3.0789 1.00000
184 -3.0683 1.00000
185 -3.0494 1.00000
186 -3.0295 1.00000
187 -3.0230 1.00000
188 -3.0106 1.00000
189 -2.9924 1.00000
190 -2.9880 1.00000
191 -2.9401 1.00000
192 -2.9193 1.00000
193 -2.9004 1.00000
194 -2.8508 1.00000
195 -2.8454 1.00000
196 -2.8429 1.00000
197 -2.8333 1.00000
198 -2.8130 1.00000
199 -2.7429 1.00000
200 -2.7307 1.00000
201 -2.7255 1.00000
202 -2.7184 1.00000
203 -2.6950 1.00000
204 -2.6795 1.00000
205 -2.6597 1.00000
206 -2.6106 1.00000
207 -2.5806 1.00000
208 -2.5752 1.00000
209 -2.5487 1.00000
210 -2.5418 1.00000
211 -2.4545 1.00000
212 -2.4361 1.00000
213 -2.4224 1.00000
214 -2.1810 1.00000
215 -2.1789 1.00000
216 -2.1693 1.00000
217 -2.1029 1.00000
218 -2.0941 1.00000
219 -2.0909 1.00000
220 -2.0874 1.00000
221 -2.0822 1.00000
222 -2.0780 1.00000
223 -2.0591 1.00000
224 -2.0485 1.00000
225 -2.0408 1.00000
226 -2.0088 1.00000
227 -1.9932 1.00000
228 -1.9857 1.00000
229 -1.9775 1.00000
230 -1.9504 1.00000
231 -1.9477 1.00000
232 -1.9354 1.00000
233 -1.9331 1.00000
234 -1.9291 1.00000
235 -1.9247 1.00000
236 -1.9013 1.00000
237 -1.8928 1.00000
238 -1.8867 1.00000
239 -1.8319 1.00000
240 -1.8197 1.00000
241 -1.8109 1.00000
242 -1.8028 1.00000
243 -1.7905 1.00000
244 -1.7889 1.00000
245 -1.7800 1.00000
246 -1.7498 1.00000
247 -1.6975 1.00000
248 -1.6732 1.00000
249 -1.6698 1.00000
250 -1.6648 1.00000
251 -1.6588 1.00000
252 -1.6422 1.00000
253 -1.6372 1.00000
254 -1.6312 1.00000
255 -1.6210 1.00000
256 -1.6094 1.00000
257 -1.5828 1.00000
258 -1.5725 1.00000
259 -1.5673 1.00000
260 -1.5490 1.00000
261 -1.5285 1.00000
262 -1.3467 1.00000
263 -1.3175 1.00000
264 -1.2742 1.00000
265 -1.2280 1.00000
266 -1.2188 1.00000
267 -1.2104 1.00000
268 -1.1712 1.00000
269 -1.1661 1.00000
270 -1.1601 1.00000
271 -1.1555 1.00000
272 -1.1419 1.00000
273 -1.1328 1.00000
274 -1.0608 1.00000
275 -1.0546 1.00000
276 -1.0322 1.00000
277 -0.9602 1.00000
278 -0.9516 1.00000
279 -0.9491 1.00000
280 -0.9451 1.00000
281 -0.9421 1.00000
282 -0.9386 1.00000
283 -0.9266 1.00000
284 -0.9088 1.00000
285 -0.8909 1.00000
286 -0.8333 1.00000
287 -0.8154 1.00000
288 -0.7994 1.00000
289 -0.7937 1.00000
290 -0.7896 1.00000
291 -0.7864 1.00000
292 -0.7797 1.00000
293 -0.7763 1.00000
294 -0.7725 1.00000
295 -0.7657 1.00000
296 -0.7561 1.00000
297 -0.7466 1.00000
298 -0.7422 1.00000
299 -0.7357 1.00000
300 -0.7265 1.00000
301 -0.6860 1.00000
302 -0.6510 1.00000
303 -0.6097 1.00000
304 -0.5751 1.00000
305 -0.4976 1.00000
306 -0.4923 1.00000
307 -0.4852 1.00000
308 -0.4783 1.00000
309 -0.4722 1.00000
310 -0.4537 1.00000
311 -0.3794 1.00000
312 -0.3749 1.00000
313 -0.3692 1.00000
314 -0.3058 1.00000
315 -0.2988 1.00000
316 -0.2967 1.00000
317 -0.2956 1.00000
318 -0.2812 1.00000
319 -0.2758 1.00000
320 -0.2634 1.00000
321 -0.2613 1.00000
322 -0.2447 1.00000
323 -0.2081 1.00000
324 -0.1986 1.00000
325 -0.1962 1.00000
326 -0.1933 1.00000
327 -0.1881 1.00000
328 -0.1760 1.00000
329 -0.1579 1.00000
330 -0.1514 1.00000
331 -0.1452 1.00000
332 -0.1387 1.00001
333 -0.1345 1.00001
334 -0.1330 1.00001
335 -0.1308 1.00002
336 -0.1276 1.00002
337 -0.1206 1.00006
338 -0.1144 1.00011
339 -0.1076 1.00024
340 -0.0932 1.00097
341 -0.0873 1.00165
342 -0.0725 1.00524
343 -0.0168 1.02622
344 0.0863 -0.02963
345 0.1444 -0.00377
346 0.1478 -0.00290
347 0.1521 -0.00206
348 0.1553 -0.00157
349 0.1604 -0.00100
350 0.1739 -0.00027
351 0.1979 -0.00002
352 0.2081 -0.00000
353 0.2110 -0.00000
354 0.4794 -0.00000
355 0.4835 -0.00000
356 0.4961 -0.00000
357 0.4976 -0.00000
358 0.5016 -0.00000
359 0.5059 -0.00000
360 0.7101 -0.00000
361 0.7162 -0.00000
362 0.7240 -0.00000
363 0.7273 -0.00000
364 0.7318 -0.00000
365 0.7329 -0.00000
366 0.8319 -0.00000
367 0.8632 -0.00000
368 0.8914 -0.00000
369 1.2393 -0.00000
370 1.2609 -0.00000
371 1.3621 -0.00000
372 1.7391 0.00000
373 1.7603 0.00000
374 1.7666 0.00000
375 1.7721 0.00000
376 1.8183 0.00000
377 1.8842 0.00000
378 2.7693 0.00000
379 2.7894 0.00000
380 2.8401 0.00000
381 2.9192 0.00000
382 2.9613 0.00000
383 3.0371 0.00000
384 3.3339 0.00000
385 3.3362 0.00000
386 3.3442 0.00000
387 3.8030 0.00000
388 3.8152 0.00000
389 3.8198 0.00000
390 3.9775 0.00000
391 4.0291 0.00000
392 4.0448 0.00000
393 4.0511 0.00000
394 4.0653 0.00000
395 4.0862 0.00000
396 4.1594 0.00000
397 4.2722 0.00000
398 4.2857 0.00000
399 4.3053 0.00000
400 4.6790 0.00000
401 4.6865 0.00000
402 4.7016 0.00000
403 4.7383 0.00000
404 4.8729 0.00000
405 4.9345 0.00000
406 4.9834 0.00000
407 4.9899 0.00000
408 5.1323 0.00000
409 5.3490 0.00000
410 5.4583 0.00000
411 5.5375 0.00000
412 5.6232 0.00000
413 5.7273 0.00000
414 5.8022 0.00000
415 5.8228 0.00000
416 5.8806 0.00000
417 6.0038 0.00000
418 6.1026 0.00000
419 6.1374 0.00000
420 6.1456 0.00000
421 6.1675 0.00000
422 6.1935 0.00000
423 6.2212 0.00000
424 6.2662 0.00000
425 6.3049 0.00000
426 6.3597 0.00000
427 6.4399 0.00000
428 6.5688 0.00000
429 6.5872 0.00000
430 6.6307 0.00000
431 6.6663 0.00000
432 6.6817 0.00000
433 6.6889 0.00000
434 6.7201 0.00000
435 6.7744 0.00000
436 6.8270 0.00000
437 6.8624 0.00000
438 6.8911 0.00000
439 6.9190 0.00000
440 7.1330 0.00000
441 7.1614 0.00000
442 7.2008 0.00000
443 7.2408 0.00000
444 7.2682 0.00000
445 7.3631 0.00000
446 7.5214 0.00000
447 7.5615 0.00000
448 7.7197 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
-6.597 0.000 0.000 -0.012 0.000 -6.697 0.000 0.000
0.000 -6.480 -0.000 0.000 -0.011 0.000 -6.583 -0.000
0.000 -0.000 -6.472 0.001 -0.000 0.000 -0.000 -6.575
-0.012 0.000 0.001 -6.481 0.001 -0.012 0.000 0.001
0.000 -0.011 -0.000 0.001 -6.598 0.000 -0.011 -0.000
-6.697 0.000 0.000 -0.012 0.000 -6.781 0.000 0.000
0.000 -6.583 -0.000 0.000 -0.011 0.000 -6.670 -0.000
0.000 -0.000 -6.575 0.001 -0.000 0.000 -0.000 -6.662
-0.012 0.000 0.001 -6.584 0.001 -0.011 0.000 0.001
0.000 -0.011 -0.000 0.001 -6.697 0.000 -0.011 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.000 -0.053 -0.001 0.000 -0.000 0.000 -0.052
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.597 0.000 0.000 -0.012 0.000 -6.697 0.000 0.000
0.000 -6.480 -0.000 0.000 -0.011 0.000 -6.583 -0.000
0.000 -0.000 -6.472 0.001 -0.000 0.000 -0.000 -6.575
-0.012 0.000 0.001 -6.481 0.001 -0.012 0.000 0.001
0.000 -0.011 -0.000 0.001 -6.597 0.000 -0.011 -0.000
-6.697 0.000 0.000 -0.012 0.000 -6.781 0.000 0.000
0.000 -6.583 -0.000 0.000 -0.011 0.000 -6.669 -0.000
0.000 -0.000 -6.575 0.001 -0.000 0.000 -0.000 -6.662
-0.012 0.000 0.001 -6.583 0.001 -0.011 0.000 0.001
0.000 -0.011 -0.000 0.001 -6.697 0.000 -0.011 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.000 -0.053 -0.001 0.000 -0.000 0.000 -0.052
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.151 -0.002 0.007 -0.233 0.002 -2.116 0.002 -0.004 0.052 -0.001 0.002 -0.001 0.000 0.000 -0.052 0.000
-0.002 4.036 -0.005 0.007 -0.226 0.002 -2.226 0.002 -0.002 0.055 -0.003 0.001 -0.266 -0.001 -0.000 0.015
0.007 -0.005 4.338 0.019 -0.009 -0.004 0.002 -2.758 -0.011 0.007 0.857 -0.142 0.001 -0.328 0.000 -0.000
-0.233 0.007 0.019 4.017 0.000 0.060 -0.002 -0.011 -2.216 0.001 0.008 -0.002 0.000 -0.001 -0.265 -0.000
0.002 -0.226 -0.009 0.000 3.150 -0.001 0.047 0.007 0.000 -2.118 -0.003 -0.000 -0.050 0.001 -0.000 0.003
-2.116 0.002 -0.004 0.060 -0.001 2.714 -0.001 0.002 0.070 0.000 -0.002 0.000 -0.000 -0.000 0.051 0.000
0.002 -2.226 0.002 -0.002 0.047 -0.001 2.248 -0.000 -0.001 0.073 0.002 -0.000 0.252 0.001 -0.000 -0.017
-0.004 0.002 -2.758 -0.011 0.007 0.002 -0.000 2.953 0.005 -0.006 -0.745 0.098 -0.001 0.381 -0.001 0.000
0.052 -0.002 -0.011 -2.216 0.000 0.070 -0.001 0.005 2.243 -0.001 -0.006 0.001 -0.001 -0.000 0.251 0.000
-0.001 0.055 0.007 0.001 -2.118 0.000 0.073 -0.006 -0.001 2.718 0.003 -0.000 0.049 -0.001 0.000 -0.003
0.002 -0.003 0.857 0.008 -0.003 -0.002 0.002 -0.745 -0.006 0.003 2.318 -0.470 0.001 0.188 -0.000 -0.000
-0.001 0.001 -0.142 -0.002 -0.000 0.000 -0.000 0.098 0.001 -0.000 -0.470 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.266 0.001 0.000 -0.050 -0.000 0.252 -0.001 -0.001 0.049 0.001 -0.000 0.280 0.000 -0.000 -0.014
0.000 -0.001 -0.328 -0.001 0.001 -0.000 0.001 0.381 -0.000 -0.001 0.188 -0.068 0.000 0.154 -0.000 -0.000
-0.052 -0.000 0.000 -0.265 -0.000 0.051 -0.000 -0.001 0.251 0.000 -0.000 0.000 -0.000 -0.000 0.280 0.000
0.000 0.015 -0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001
-0.000 -0.000 0.008 0.000 -0.000 0.000 -0.000 -0.020 0.000 0.000 -0.017 0.005 0.000 -0.009 0.000 -0.000
0.003 -0.000 -0.000 0.015 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 0.002 0.000 0.000 0.000 -0.000 -0.001 -0.000 -0.000 -0.000 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 -0.000 -0.000 0.000 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 -0.001 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 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 0.001 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -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 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -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) -37.69792
E6 (eV) : -19.9306
E8 (eV) : -17.7673
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388327.89721387577.83520************ -489.36049 -177.62816 62.80212
Hartree398675.35020398080.22654************ -305.27714 -120.75953 83.79462
E(xc) -2990.68848 -2991.28176 -3010.12516 -0.71175 -0.21568 -0.11501
Local ************************805030.88458 775.14579 299.63445 -143.08715
n-local 306.29388 307.24683 244.57974 -0.78264 -1.03647 -0.47997
augment 3335.99273 3335.78137 3451.80371 0.66282 -0.25300 -0.54828
Kinetic 9847.07037 9848.74283 10190.12202 19.47548 -1.87623 -2.84286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66980 -39.61889 -26.64949 0.02485 0.02158 -0.01975
-------------------------------------------------------------------------------------
Total -66.35685 -65.11212 2.53176 -0.82309 -2.11305 -0.49626
in kB -34.37663 -33.73179 1.31160 -0.42641 -1.09468 -0.25709
external pressure = -22.27 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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.108E+01 -.475E-01 0.287E+04 0.106E+01 0.746E-01 -.287E+04 0.201E-01 -.293E-01 -.101E+01 -.159E-02 -.467E-03 -.215E-01
-.365E+00 -.210E+01 0.287E+04 0.367E+00 0.209E+01 -.287E+04 -.222E-02 0.656E-02 -.103E+01 -.318E-02 0.323E-03 -.200E-01
-.593E+00 -.753E+00 0.287E+04 0.590E+00 0.766E+00 -.287E+04 0.561E-02 -.150E-01 -.105E+01 -.241E-02 0.696E-03 -.195E-01
0.222E+00 -.280E+01 0.287E+04 -.228E+00 0.278E+01 -.287E+04 0.577E-02 0.148E-01 -.105E+01 0.463E-03 -.845E-03 -.187E-01
0.648E-01 0.186E+01 0.287E+04 -.698E-01 -.185E+01 -.287E+04 0.721E-02 -.104E-01 -.105E+01 0.105E-02 -.161E-02 -.204E-01
-.308E+00 0.151E+00 0.286E+04 0.305E+00 -.179E+00 -.286E+04 0.408E-02 0.250E-01 -.108E+01 0.168E-02 -.100E-02 -.199E-01
-.131E+01 0.248E+01 0.287E+04 0.129E+01 -.246E+01 -.287E+04 0.187E-01 -.207E-01 -.108E+01 -.926E-03 0.470E-03 -.205E-01
0.282E+00 -.309E-01 0.287E+04 -.300E+00 0.146E-01 -.287E+04 0.188E-01 0.159E-01 -.107E+01 -.561E-03 -.716E-03 -.192E-01
0.443E+00 -.213E+01 0.287E+04 -.453E+00 0.213E+01 -.287E+04 0.812E-02 0.299E-02 -.105E+01 0.255E-02 -.850E-03 -.200E-01
0.374E+00 -.303E+00 0.287E+04 -.391E+00 0.340E+00 -.287E+04 0.158E-01 -.391E-01 -.101E+01 0.223E-02 -.878E-03 -.204E-01
-.567E+00 -.158E+01 0.287E+04 0.558E+00 0.157E+01 -.287E+04 0.105E-01 0.104E-01 -.101E+01 0.142E-03 0.114E-03 -.214E-01
0.107E+01 -.695E+00 0.288E+04 -.107E+01 0.735E+00 -.288E+04 0.152E-02 -.398E-01 -.105E+01 0.175E-02 0.307E-03 -.186E-01
-.400E+00 0.113E+01 0.287E+04 0.414E+00 -.116E+01 -.287E+04 -.137E-01 0.220E-01 -.107E+01 0.850E-03 0.757E-03 -.206E-01
0.113E+00 0.247E+01 0.288E+04 -.109E+00 -.245E+01 -.287E+04 -.498E-02 -.169E-01 -.101E+01 -.481E-03 0.246E-02 -.195E-01
0.258E+00 0.987E+00 0.286E+04 -.249E+00 -.100E+01 -.286E+04 -.849E-02 0.128E-01 -.997E+00 -.197E-02 0.115E-02 -.203E-01
0.117E+01 0.192E+01 0.287E+04 -.117E+01 -.190E+01 -.287E+04 0.112E-02 -.158E-01 -.101E+01 0.368E-03 0.723E-04 -.191E-01
0.142E+00 -.232E+01 0.106E+04 -.150E+00 0.232E+01 -.106E+04 0.899E-02 -.467E-02 -.381E+00 0.160E-02 -.244E-03 -.869E-01
-.279E+01 0.445E+00 0.107E+04 0.281E+01 -.412E+00 -.107E+04 -.712E-02 -.279E-01 -.413E+00 -.263E-03 -.182E-02 -.875E-01
-.317E+01 -.359E+01 0.107E+04 0.320E+01 0.360E+01 -.107E+04 -.136E-01 -.915E-02 -.394E+00 -.433E-02 0.864E-03 -.878E-01
0.366E+01 0.133E+01 0.107E+04 -.364E+01 -.130E+01 -.107E+04 -.163E-01 -.241E-01 -.357E+00 0.276E-02 -.198E-02 -.866E-01
-.157E-01 0.642E+00 0.105E+04 0.271E-01 -.642E+00 -.105E+04 -.412E-02 0.394E-02 -.401E+00 -.262E-02 0.195E-02 -.865E-01
0.343E+01 0.451E+01 0.105E+04 -.330E+01 -.445E+01 -.105E+04 -.113E+00 -.448E-01 -.510E+00 -.148E-02 0.428E-03 -.863E-01
-.299E+00 -.296E+01 0.106E+04 0.327E+00 0.299E+01 -.106E+04 -.226E-01 -.189E-01 -.370E+00 -.204E-02 0.405E-03 -.867E-01
-.238E+00 0.239E+01 0.106E+04 0.307E+00 -.236E+01 -.106E+04 -.641E-01 -.233E-01 -.482E+00 0.184E-02 -.223E-02 -.867E-01
-.392E+01 0.444E+00 0.108E+04 0.390E+01 -.419E+00 -.108E+04 0.179E-01 -.282E-01 -.361E+00 -.263E-02 0.139E-02 -.876E-01
-.187E+00 -.607E+01 0.108E+04 0.179E+00 0.604E+01 -.108E+04 0.874E-02 0.321E-01 -.369E+00 -.844E-03 0.416E-03 -.874E-01
0.314E+01 0.149E+01 0.108E+04 -.316E+01 -.150E+01 -.108E+04 0.202E-01 0.266E-02 -.299E+00 0.150E-03 0.118E-02 -.867E-01
0.304E+01 -.462E+01 0.107E+04 -.307E+01 0.459E+01 -.107E+04 0.227E-01 0.262E-01 -.362E+00 0.359E-02 -.538E-03 -.865E-01
-.330E+01 0.423E+01 0.106E+04 0.326E+01 -.423E+01 -.106E+04 0.390E-01 0.440E-02 -.414E+00 0.801E-03 -.927E-03 -.865E-01
0.258E+00 0.615E+00 0.105E+04 -.293E+00 -.632E+00 -.105E+04 0.316E-01 0.205E-01 -.425E+00 0.252E-02 0.287E-03 -.859E-01
0.657E+00 0.661E+01 0.106E+04 -.697E+00 -.663E+01 -.106E+04 0.393E-01 0.210E-01 -.377E+00 -.117E-02 0.201E-02 -.863E-01
-.184E-01 -.317E+01 0.105E+04 0.630E-02 0.311E+01 -.105E+04 0.932E-02 0.712E-01 -.483E+00 0.212E-02 -.120E-02 -.864E-01
0.132E+02 0.190E+02 -.761E+03 -.130E+02 -.189E+02 0.761E+03 -.202E+00 -.847E-01 0.391E-01 -.215E-02 -.354E-04 -.962E-01
0.158E+02 -.543E+01 -.739E+03 -.159E+02 0.541E+01 0.739E+03 0.215E-01 0.193E-01 0.355E+00 0.117E-02 -.467E-03 -.964E-01
0.963E+01 0.937E+01 -.780E+03 -.960E+01 -.937E+01 0.780E+03 -.195E-01 0.519E-02 0.323E+00 0.137E-02 -.197E-02 -.952E-01
0.189E+01 -.441E+01 -.771E+03 -.192E+01 0.440E+01 0.770E+03 0.261E-01 0.213E-01 0.408E+00 0.231E-02 -.112E-02 -.942E-01
0.213E+01 0.147E+02 -.784E+03 -.213E+01 -.148E+02 0.783E+03 -.657E-02 0.235E-01 0.359E+00 -.103E-03 0.486E-03 -.935E-01
-.465E+01 -.515E+01 -.785E+03 0.466E+01 0.516E+01 0.785E+03 -.959E-02 -.110E-01 0.408E+00 -.793E-03 0.192E-02 -.930E-01
0.260E+01 0.566E+01 -.787E+03 -.260E+01 -.569E+01 0.787E+03 0.183E-01 0.361E-01 0.394E+00 -.215E-02 0.158E-02 -.943E-01
0.706E+01 -.600E+01 -.778E+03 -.705E+01 0.606E+01 0.778E+03 -.130E-01 -.545E-01 0.413E+00 0.251E-02 0.798E-03 -.936E-01
-.169E+02 -.821E+01 -.742E+03 0.169E+02 0.819E+01 0.742E+03 0.243E-01 0.229E-01 0.323E+00 -.191E-02 0.405E-03 -.960E-01
-.101E+02 0.155E+02 -.741E+03 0.102E+02 -.155E+02 0.741E+03 -.828E-02 0.180E-01 0.340E+00 -.701E-03 -.812E-03 -.969E-01
-.143E+01 -.999E+01 -.715E+03 0.147E+01 0.999E+01 0.715E+03 -.348E-01 0.171E-01 0.293E+00 -.157E-02 0.133E-02 -.984E-01
-.106E+02 0.618E+01 -.767E+03 0.106E+02 -.630E+01 0.767E+03 -.102E-01 0.122E+00 0.465E+00 0.147E-02 -.264E-02 -.960E-01
-.679E+01 -.165E+02 -.752E+03 0.676E+01 0.167E+02 0.752E+03 0.361E-01 -.878E-01 0.509E+00 -.233E-02 0.179E-02 -.964E-01
-.150E+01 -.180E+01 -.791E+03 0.149E+01 0.181E+01 0.791E+03 0.125E-01 0.530E-02 0.343E+00 0.963E-03 -.632E-03 -.958E-01
0.449E+01 -.188E+02 -.764E+03 -.450E+01 0.189E+02 0.763E+03 0.157E-01 0.128E-02 0.371E+00 0.617E-03 0.678E-03 -.967E-01
-.340E+01 0.675E+01 -.786E+03 0.340E+01 -.674E+01 0.785E+03 -.174E-02 -.708E-04 0.378E+00 0.129E-02 -.143E-02 -.952E-01
0.160E+02 0.617E+02 -.239E+04 -.167E+02 -.627E+02 0.239E+04 0.701E+00 0.908E+00 0.267E+01 -.244E-02 -.449E-03 -.525E-01
0.251E+02 0.622E+02 -.261E+04 -.251E+02 -.626E+02 0.261E+04 0.581E-01 0.304E+00 0.914E+00 -.291E-02 -.249E-02 -.469E-01
0.703E+02 0.531E+02 -.252E+04 -.709E+02 -.538E+02 0.252E+04 0.552E+00 0.664E+00 0.226E+01 -.245E-02 -.153E-02 -.478E-01
-.162E+02 0.670E+02 -.259E+04 0.163E+02 -.672E+02 0.259E+04 -.551E-01 0.173E+00 0.791E+00 -.286E-03 -.433E-02 -.488E-01
0.233E+02 -.816E+02 -.246E+04 -.231E+02 0.824E+02 0.246E+04 -.171E+00 -.758E+00 0.162E+01 -.174E-02 0.218E-02 -.498E-01
0.971E+01 -.238E+02 -.263E+04 -.978E+01 0.239E+02 0.263E+04 0.674E-01 -.182E-01 0.814E+00 -.505E-03 -.421E-03 -.457E-01
0.500E+02 -.307E+02 -.258E+04 -.503E+02 0.309E+02 0.258E+04 0.311E+00 -.214E+00 0.109E+01 0.136E-03 0.108E-02 -.453E-01
0.733E+01 0.889E+01 -.264E+04 -.733E+01 -.888E+01 0.264E+04 0.978E-02 -.116E-01 0.910E+00 0.785E-04 -.982E-04 -.438E-01
0.147E+02 0.204E+02 -.264E+04 -.148E+02 -.205E+02 0.264E+04 0.342E-01 0.118E+00 0.919E+00 0.850E-03 -.796E-03 -.454E-01
0.329E+01 0.118E+02 -.262E+04 -.333E+01 -.118E+02 0.262E+04 0.554E-01 0.121E-01 0.944E+00 0.296E-02 -.980E-03 -.455E-01
-.242E+02 0.193E+02 -.263E+04 0.242E+02 -.194E+02 0.263E+04 0.248E-01 0.807E-01 0.870E+00 0.238E-02 -.250E-02 -.467E-01
-.787E+02 0.213E+02 -.251E+04 0.793E+02 -.215E+02 0.251E+04 -.563E+00 0.205E+00 0.781E+00 0.206E-02 -.225E-03 -.505E-01
-.113E+02 -.188E+02 -.264E+04 0.114E+02 0.189E+02 0.264E+04 -.416E-01 -.390E-01 0.868E+00 -.252E-03 0.235E-02 -.445E-01
-.448E+02 -.833E+02 -.247E+04 0.453E+02 0.840E+02 0.247E+04 -.432E+00 -.557E+00 0.201E+00 -.134E-03 0.377E-02 -.506E-01
-.573E+01 -.483E+02 -.263E+04 0.574E+01 0.484E+02 0.262E+04 -.829E-02 -.612E-01 0.834E+00 0.679E-03 0.172E-02 -.461E-01
-.323E+02 -.284E+02 -.262E+04 0.323E+02 0.284E+02 0.262E+04 -.109E-01 -.207E-01 0.870E+00 0.177E-02 0.249E-02 -.444E-01
-.646E+02 0.639E+02 -.299E+03 0.704E+02 -.702E+02 0.300E+03 -.559E+01 0.593E+01 -.161E+01 0.672E-03 0.175E-04 -.317E-02
-.545E+02 -.713E+02 -.286E+03 0.583E+02 0.769E+02 0.284E+03 -.406E+01 -.556E+01 0.237E+01 0.472E-03 0.122E-02 -.190E-02
-.431E+02 0.216E+02 -.307E+03 0.510E+02 -.241E+02 0.308E+03 -.774E+01 0.253E+01 -.120E+01 -.158E-02 0.565E-03 -.175E-02
0.171E+02 -.951E+02 -.316E+03 -.172E+02 0.103E+03 0.316E+03 0.365E-01 -.815E+01 -.930E+00 -.104E-02 0.968E-03 -.227E-03
-.450E+01 -.257E+02 -.177E+04 -.359E+02 0.279E+02 0.178E+04 0.402E+02 -.209E+01 -.902E+01 -.182E-03 0.543E-02 -.156E-01
0.172E+03 0.784E+01 -.183E+04 -.208E+03 -.350E+02 0.182E+04 0.361E+02 0.270E+02 0.748E+01 -.797E-02 0.297E-02 -.401E-02
-.274E+03 0.114E+03 -.152E+04 0.314E+03 -.124E+03 0.149E+04 -.401E+02 0.102E+02 0.241E+02 0.248E-01 -.705E-02 -.762E-02
0.180E+03 -.172E+03 -.155E+04 -.214E+03 0.207E+03 0.154E+04 0.343E+02 -.345E+02 0.136E+02 -.208E-01 0.205E-01 0.159E-02
0.812E+01 0.145E+03 -.166E+04 -.100E+02 -.149E+03 0.167E+04 0.248E+01 0.335E+01 -.681E+01 -.426E-04 -.300E-02 0.167E-01
-----------------------------------------------------------------------------------------------
-.560E+02 0.433E+00 -.241E+02 0.114E-12 0.568E-13 0.155E-10 0.560E+02 -.455E+00 0.281E+02 -.549E-02 0.213E-01 -.401E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00379 6.36633 0.01686 0.001352 -0.002606 -0.011003
9.61937 8.76647 0.01341 -0.002623 0.001133 -0.009322
8.23328 6.36686 0.01228 0.000244 -0.001146 -0.015545
6.84535 8.76750 0.01889 -0.000038 0.000411 -0.014285
12.38975 3.96398 0.01785 0.003271 -0.004327 -0.009967
11.00563 1.56202 0.02721 0.002512 -0.003280 -0.008238
9.61946 3.96373 0.01651 0.000554 -0.003458 -0.014978
2.69115 1.56648 0.02242 0.000548 -0.001256 -0.008161
15.16107 8.76635 0.02376 0.000810 -0.001698 -0.013566
13.77293 6.36717 0.01408 0.001100 -0.003000 -0.005148
12.38901 8.76475 0.02085 0.002131 -0.003189 -0.003365
5.45927 6.36673 0.01044 -0.001117 0.000874 -0.012825
8.23218 1.56125 0.02353 0.001357 -0.004995 -0.008483
6.84720 3.96313 0.01379 -0.000777 -0.002206 -0.016306
5.46080 1.56317 0.02735 -0.001173 -0.000605 0.001613
4.07440 3.96375 0.01695 0.000394 -0.002413 0.001134
12.39020 7.16194 2.31645 0.002211 0.000470 -0.010003
11.00775 4.75970 2.30968 0.003748 0.003521 -0.022743
9.62131 7.16572 2.30819 0.004567 0.001299 -0.023293
13.77787 4.76176 2.30928 0.005212 0.001335 -0.007334
11.00626 9.56260 2.32112 0.004631 0.005922 -0.012581
4.08437 2.36716 2.32830 0.016535 0.010854 0.019567
8.23739 9.56994 2.31014 0.003428 0.009183 -0.015905
12.39901 2.36242 2.32193 0.007125 0.004296 -0.011956
8.23453 4.76101 2.30213 0.001581 -0.001898 -0.023284
6.84664 7.16335 2.30259 0.000541 -0.000866 -0.032757
5.46237 4.76074 2.30430 0.003738 -0.004624 -0.005973
15.16101 7.16083 2.30975 -0.000215 -0.000506 -0.015834
9.62041 2.35886 2.31576 -0.003950 0.004124 -0.021258
13.77510 9.56237 2.32286 -0.000195 0.003599 -0.010337
6.84786 2.36276 2.32014 -0.001847 0.008064 -0.002341
16.54954 9.56136 2.32526 -0.000746 0.008594 -0.018757
5.47186 3.16297 4.58912 0.028686 0.021450 0.049335
4.07275 5.55769 4.55352 0.000398 0.003107 -0.008556
2.69592 3.15888 4.58360 0.015791 0.005529 -0.005194
12.38887 5.55456 4.56701 0.006470 0.003844 -0.014738
6.84741 0.75946 4.58519 -0.000828 0.002019 -0.009672
11.00557 7.96258 4.57645 0.003719 0.006962 -0.018434
4.07745 0.76395 4.58187 0.007941 0.012655 -0.014194
13.77778 7.96558 4.57279 0.006251 0.005848 -0.011553
9.62736 5.55864 4.55288 0.010780 0.002249 -0.039819
8.23927 3.15536 4.56156 0.008563 0.002388 -0.019237
6.85326 5.56168 4.54201 0.004882 0.019411 -0.025425
11.01409 3.14829 4.56628 0.013661 -0.000482 -0.038923
8.23310 7.98040 4.54897 -0.001286 0.029787 -0.054219
1.30647 0.76255 4.58258 0.007110 0.012495 -0.012975
5.46255 7.96492 4.56799 0.002058 0.021004 -0.037959
9.62135 0.75909 4.58357 0.003404 0.009087 -0.018330
6.84674 3.95563 6.83969 -0.004814 0.004156 -0.016799
5.45777 1.54715 6.88810 -0.008362 -0.016101 0.009713
4.05742 3.96326 6.86535 -0.023438 0.020030 0.031358
8.23667 1.55253 6.87928 0.011097 -0.006430 -0.016829
5.46298 6.37675 6.81433 -0.007283 0.043908 -0.036596
15.15972 8.76134 6.88491 0.003201 0.014930 -0.007327
13.76225 6.36811 6.84528 0.003978 0.012355 0.006839
12.38969 8.76136 6.88401 0.007306 0.004615 -0.002614
2.68665 1.55378 6.88644 0.008966 0.012628 -0.001350
12.38690 3.95732 6.87465 0.020829 0.008913 -0.005842
11.00538 1.55438 6.88575 0.014879 0.004132 -0.011390
9.64677 3.95445 6.83352 0.058730 0.007866 -0.073192
9.62166 8.76582 6.87590 0.017209 0.031301 -0.007062
8.26103 6.39858 6.79779 0.046736 0.076842 -0.075765
6.85093 8.76538 6.87582 0.000476 0.026945 -0.011217
11.00820 6.36171 6.87197 0.023474 0.013571 -0.010642
8.21651 3.94750 9.28505 0.157913 -0.286660 0.156867
8.11531 5.38712 8.76487 -0.274467 0.056056 -0.001625
5.57640 4.85393 9.50305 0.160243 0.014447 0.000430
4.67140 6.10008 9.47051 -0.115726 0.036520 -0.026104
7.54856 4.63581 9.10380 -0.283754 0.053790 -0.396169
4.64856 5.13053 9.35826 -0.097710 -0.094428 0.174250
8.73219 3.62967 11.17096 -0.418143 0.000880 0.650997
6.58274 4.88741 11.55881 -0.055842 0.157879 0.321574
7.54527 3.89995 11.99016 0.581989 -0.377099 -0.008376
-----------------------------------------------------------------------------------
total drift: -0.000103 -0.000133 -0.003317
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8250365200 eV
energy without entropy= -454.8296254403 energy(sigma->0) = -454.82656616
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.836
18 0.366 0.274 7.197 7.837
19 0.366 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.199 7.837
27 0.365 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.198 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.195 7.834
33 0.367 0.277 7.188 7.831
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.834
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.275 7.199 7.840
42 0.366 0.274 7.199 7.840
43 0.367 0.275 7.200 7.842
44 0.366 0.275 7.199 7.840
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.196 7.837
48 0.365 0.273 7.199 7.837
49 0.359 0.225 7.202 7.785
50 0.374 0.212 7.209 7.795
51 0.363 0.211 7.209 7.783
52 0.375 0.214 7.207 7.796
53 0.372 0.217 7.217 7.806
54 0.375 0.215 7.204 7.794
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.216 7.203 7.794
59 0.376 0.215 7.203 7.793
60 0.377 0.218 7.217 7.813
61 0.377 0.218 7.200 7.795
62 0.385 0.226 7.224 7.834
63 0.376 0.216 7.203 7.795
64 0.376 0.217 7.203 7.795
65 1.170 0.660 0.364 2.195
66 1.152 0.656 0.344 2.152
67 1.168 0.655 0.353 2.176
68 1.180 0.631 0.352 2.162
69 0.149 0.639 0.000 0.788
70 0.148 0.638 0.000 0.786
71 0.155 0.622 0.000 0.777
72 0.156 0.622 0.000 0.778
73 0.522 0.697 0.108 1.327
--------------------------------------------------
tot 29.49 21.46 462.39 513.35
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.001 0.001
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 0.001 0.001
24 0.000 -0.000 0.001 0.001
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 0.001 0.001
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.001 0.001
33 -0.000 0.000 0.000 0.000
34 -0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.001 0.001
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 0.001 0.001
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.001 0.001
47 0.000 -0.000 0.001 0.001
48 0.000 -0.000 0.000 0.000
49 0.000 -0.000 0.001 0.001
50 0.000 -0.000 0.000 0.000
51 0.000 -0.000 0.001 0.001
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 -0.001 -0.000 -0.001
72 -0.000 -0.001 -0.000 -0.001
73 -0.000 -0.003 -0.000 -0.003
--------------------------------------------------
tot 0.00 -0.00 0.02 0.01
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): 5655.594
User time (sec): 5149.715
System time (sec): 505.879
Elapsed time (sec): 5658.111
Maximum memory used (kb): 217108.
Average memory used (kb): N/A
Minor page faults: 148790
Major page faults: 0
Voluntary context switches: 3408