iterations/neb0_image04_iter57_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 2024.09.23 00:10:07
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 5 2.77 2 2.77 11 2.77 17 2.80 19 2.80
18 2.81
2 0.411 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.910 0.413 0.001- 7 2.77 1 2.77 6 2.77 8 2.77 10 2.78 16 2.78 20 2.78 18 2.80
24 2.81
6 0.911 0.163 0.001- 9 2.77 4 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 18 2.79 25 2.80
29 2.81
8 0.161 0.163 0.001- 2 2.77 4 2.77 6 2.77 15 2.77 16 2.77 5 2.77 22 2.79 24 2.80
23 2.81
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.78 12 2.78 16 2.78 20 2.79 17 2.80
28 2.81
11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 10 2.78 27 2.79 28 2.80
26 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.81
14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 15 2.77 12 2.77 16 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.78 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 19 2.77 21 2.77 38 2.77 30 2.77 40 2.77 20 2.77 28 2.77
18 2.78 1 2.80 10 2.80 11 2.80
18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 20 2.77 29 2.77 19 2.78 17 2.78 24 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.77 38 2.77 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.78
41 2.78 3 2.79 1 2.80 2 2.81
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 35 2.77 17 2.77 28 2.77 27 2.78 22 2.78
24 2.78 5 2.78 16 2.79 10 2.79
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 17 2.77 22 2.77 30 2.77 31 2.77 38 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.245 0.080- 33 2.76 35 2.76 23 2.77 21 2.77 27 2.77 24 2.77 31 2.77 20 2.78
39 2.78 15 2.79 8 2.79 16 2.80
23 0.244 0.996 0.080- 39 2.77 45 2.77 22 2.77 19 2.77 24 2.77 21 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.81
24 0.994 0.245 0.080- 35 2.74 29 2.77 23 2.77 22 2.77 32 2.77 18 2.78 20 2.78 44 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 19 2.77 42 2.77
29 2.78 14 2.80 7 2.80 3 2.80
26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.76 28 2.77 25 2.77 27 2.77 19 2.77 23 2.78
47 2.79 12 2.80 4 2.80 3 2.80
27 0.244 0.495 0.080- 34 2.76 43 2.76 28 2.77 26 2.77 33 2.77 22 2.77 31 2.77 25 2.77
20 2.78 14 2.79 16 2.79 12 2.79
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 2.77
47 2.79 9 2.80 12 2.80 10 2.81
29 0.745 0.245 0.080- 42 2.76 44 2.77 24 2.77 30 2.77 18 2.77 31 2.77 32 2.78 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.76 31 2.77 29 2.77 17 2.77 21 2.77 48 2.77 28 2.77
32 2.77 9 2.79 11 2.80 13 2.81
31 0.494 0.245 0.080- 33 2.75 30 2.77 42 2.77 21 2.77 29 2.77 27 2.77 37 2.77 25 2.77
22 2.77 13 2.79 15 2.80 14 2.80
32 0.995 0.994 0.081- 46 2.75 26 2.76 48 2.76 28 2.76 30 2.77 23 2.77 24 2.77 29 2.78
47 2.79 9 2.80 4 2.80 6 2.82
33 0.328 0.327 0.157- 31 2.75 22 2.76 37 2.76 51 2.76 39 2.76 43 2.77 27 2.77 34 2.78
42 2.78 49 2.79 35 2.79 50 2.82
34 0.077 0.577 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 43 2.78 35 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.82
35 0.077 0.327 0.157- 24 2.74 51 2.75 44 2.76 22 2.76 46 2.76 36 2.77 39 2.77 20 2.77
34 2.78 33 2.79 58 2.82 57 2.83
36 0.827 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 2.77 20 2.77 38 2.77 34 2.77
44 2.77 40 2.79 58 2.81 64 2.81
37 0.578 0.078 0.158- 33 2.76 30 2.76 40 2.77 42 2.77 48 2.77 21 2.77 31 2.77 38 2.78
39 2.78 50 2.80 52 2.81 56 2.81
38 0.578 0.828 0.158- 19 2.77 17 2.77 45 2.77 40 2.77 21 2.77 36 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.078 0.158- 33 2.76 45 2.77 23 2.77 21 2.77 35 2.77 38 2.77 46 2.78 37 2.78
22 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 55 2.77 47 2.77
34 2.78 36 2.79 56 2.81 54 2.81
41 0.578 0.578 0.158- 18 2.76 36 2.76 25 2.76 42 2.77 44 2.77 62 2.77 38 2.77 43 2.78
19 2.78 45 2.78 64 2.80 60 2.83
42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.77 48 2.77 37 2.77 31 2.77 25 2.77 49 2.77
43 2.78 33 2.78 60 2.82 52 2.82
43 0.328 0.578 0.157- 25 2.76 47 2.76 26 2.76 27 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 49 2.81 53 2.81
44 0.828 0.327 0.158- 42 2.75 35 2.76 48 2.77 29 2.77 46 2.77 41 2.77 36 2.77 24 2.78
18 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.829 0.158- 26 2.76 46 2.76 39 2.77 23 2.77 19 2.77 38 2.77 47 2.77 62 2.78
41 2.78 43 2.79 61 2.80 63 2.82
46 0.078 0.078 0.158- 32 2.75 45 2.76 48 2.76 35 2.76 44 2.77 39 2.78 23 2.78 47 2.78
24 2.78 57 2.79 59 2.81 63 2.81
47 0.079 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 46 2.78 48 2.78 53 2.78 26 2.79
28 2.79 32 2.79 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.76 44 2.77 42 2.77 37 2.77 30 2.77 29 2.78
47 2.78 59 2.80 52 2.80 54 2.81
49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.77 53 2.78 33 2.79 62 2.80 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.76 51 2.76 52 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.407 0.234- 57 2.74 35 2.75 58 2.76 33 2.76 50 2.76 34 2.79 53 2.79 55 2.80
49 2.81
52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.76 56 2.77 60 2.77 50 2.78 48 2.80 37 2.81
42 2.82
53 0.162 0.658 0.237- 49 2.78 47 2.78 62 2.79 51 2.79 55 2.79 54 2.80 63 2.80 43 2.81
34 2.82
54 0.911 0.911 0.238- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 47 2.80 53 2.80 48 2.81
40 2.81
55 0.909 0.661 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 34 2.80
51 2.80
56 0.661 0.911 0.237- 50 2.76 55 2.76 61 2.77 52 2.77 54 2.77 64 2.77 38 2.80 37 2.81
40 2.81
57 0.161 0.160 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.83
58 0.910 0.410 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.82
59 0.911 0.160 0.237- 52 2.76 57 2.77 58 2.77 60 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 42 2.82 44 2.82
41 2.83
61 0.411 0.911 0.237- 50 2.76 62 2.76 57 2.77 56 2.77 64 2.77 63 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.236- 66 2.29 64 2.76 61 2.76 41 2.77 63 2.77 60 2.78 45 2.78 43 2.79
53 2.79 49 2.80
63 0.161 0.911 0.237- 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 53 2.80 46 2.81
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 38 2.81
36 2.81
65 0.585 0.351 0.327- 71 1.00 66 2.08
66 0.454 0.556 0.306- 69 1.03 65 2.08 62 2.29
67 0.239 0.509 0.332- 70 0.98 68 1.55
68 0.106 0.655 0.332- 70 0.98 67 1.55
69 0.431 0.587 0.340- 66 1.03
70 0.155 0.569 0.314- 68 0.98 67 0.98
71 0.601 0.343 0.362- 65 1.00
72 0.343 0.452 0.383-
73 0.460 0.480 0.384-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660413710 0.662879700 0.000853000
0.410613550 0.913011650 0.000664990
0.410633790 0.663061410 0.001063350
0.160566540 0.912890750 0.001294720
0.910278180 0.412823890 0.000880610
0.910798880 0.162575520 0.001172780
0.660641590 0.412916700 0.001056790
0.160656030 0.162687860 0.000633870
0.910615530 0.912942980 0.001454510
0.910225430 0.663162750 0.000799580
0.660359170 0.912966390 0.000929370
0.160624140 0.663017520 0.000996170
0.660660900 0.162759970 0.001061260
0.410907070 0.412768220 0.001069700
0.410736910 0.162643120 0.000905860
0.160621880 0.412775540 0.000681900
0.743940400 0.745744110 0.079862260
0.744057040 0.495329560 0.080086130
0.494035610 0.745992970 0.079906240
0.993833400 0.495580410 0.079385850
0.494162940 0.995578620 0.080053330
0.244205310 0.245332320 0.079584630
0.244449080 0.995637250 0.079888530
0.994356530 0.244796440 0.079882970
0.494230260 0.495662390 0.080077620
0.244053210 0.745427940 0.080249230
0.244244900 0.495349160 0.079633040
0.994381010 0.745431150 0.080154820
0.744693940 0.244991310 0.080135200
0.744087720 0.995504430 0.080236620
0.494483360 0.245358510 0.080035080
0.994889120 0.994292540 0.080762490
0.328461440 0.327199140 0.157179260
0.077484390 0.577481950 0.156811220
0.076606940 0.327329780 0.156910190
0.827315530 0.577639110 0.157313250
0.578075530 0.078413820 0.157948300
0.577743670 0.828169030 0.157791680
0.327510120 0.078400610 0.157711690
0.827358280 0.828908510 0.157724290
0.578245690 0.577695960 0.157710710
0.579301100 0.327652340 0.157787100
0.327774650 0.577511240 0.157443950
0.827747090 0.327307970 0.158061150
0.327338100 0.829087230 0.157585560
0.077568330 0.077516040 0.157994370
0.078767830 0.826231490 0.159035360
0.828339600 0.077617280 0.158242980
0.413725250 0.407848160 0.236067710
0.411731240 0.159585380 0.236964620
0.160646940 0.407017040 0.234436180
0.661911410 0.160113340 0.237504680
0.162229630 0.658038040 0.237030510
0.910544110 0.910826470 0.237555250
0.908857050 0.661049500 0.235333240
0.660748280 0.911052510 0.237111210
0.160935380 0.159528420 0.236866220
0.910213210 0.410372190 0.236828380
0.911075320 0.160457790 0.237471090
0.661555100 0.410319240 0.237948290
0.411294350 0.910807090 0.237019570
0.411974710 0.661370500 0.235688150
0.161385120 0.911054250 0.237490290
0.660818360 0.660866710 0.237062020
0.584787380 0.351200280 0.327475260
0.454058650 0.555547190 0.306092120
0.239354740 0.508900200 0.331564120
0.106124460 0.654703280 0.331914050
0.430543720 0.586610720 0.339998850
0.154985470 0.568893870 0.313837020
0.600612890 0.342837790 0.361501700
0.343292430 0.451661680 0.382702680
0.459663580 0.479603260 0.383614600
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66041371 0.66287970 0.00085300
0.41061355 0.91301165 0.00066499
0.41063379 0.66306141 0.00106335
0.16056654 0.91289075 0.00129472
0.91027818 0.41282389 0.00088061
0.91079888 0.16257552 0.00117278
0.66064159 0.41291670 0.00105679
0.16065603 0.16268786 0.00063387
0.91061553 0.91294298 0.00145451
0.91022543 0.66316275 0.00079958
0.66035917 0.91296639 0.00092937
0.16062414 0.66301752 0.00099617
0.66066090 0.16275997 0.00106126
0.41090707 0.41276822 0.00106970
0.41073691 0.16264312 0.00090586
0.16062188 0.41277554 0.00068190
0.74394040 0.74574411 0.07986226
0.74405704 0.49532956 0.08008613
0.49403561 0.74599297 0.07990624
0.99383340 0.49558041 0.07938585
0.49416294 0.99557862 0.08005333
0.24420531 0.24533232 0.07958463
0.24444908 0.99563725 0.07988853
0.99435653 0.24479644 0.07988297
0.49423026 0.49566239 0.08007762
0.24405321 0.74542794 0.08024923
0.24424490 0.49534916 0.07963304
0.99438101 0.74543115 0.08015482
0.74469394 0.24499131 0.08013520
0.74408772 0.99550443 0.08023662
0.49448336 0.24535851 0.08003508
0.99488912 0.99429254 0.08076249
0.32846144 0.32719914 0.15717926
0.07748439 0.57748195 0.15681122
0.07660694 0.32732978 0.15691019
0.82731553 0.57763911 0.15731325
0.57807553 0.07841382 0.15794830
0.57774367 0.82816903 0.15779168
0.32751012 0.07840061 0.15771169
0.82735828 0.82890851 0.15772429
0.57824569 0.57769596 0.15771071
0.57930110 0.32765234 0.15778710
0.32777465 0.57751124 0.15744395
0.82774709 0.32730797 0.15806115
0.32733810 0.82908723 0.15758556
0.07756833 0.07751604 0.15799437
0.07876783 0.82623149 0.15903536
0.82833960 0.07761728 0.15824298
0.41372525 0.40784816 0.23606771
0.41173124 0.15958538 0.23696462
0.16064694 0.40701704 0.23443618
0.66191141 0.16011334 0.23750468
0.16222963 0.65803804 0.23703051
0.91054411 0.91082647 0.23755525
0.90885705 0.66104950 0.23533324
0.66074828 0.91105251 0.23711121
0.16093538 0.15952842 0.23686622
0.91021321 0.41037219 0.23682838
0.91107532 0.16045779 0.23747109
0.66155510 0.41031924 0.23794829
0.41129435 0.91080709 0.23701957
0.41197471 0.66137050 0.23568815
0.16138512 0.91105425 0.23749029
0.66081836 0.66086671 0.23706202
0.58478738 0.35120028 0.32747526
0.45405865 0.55554719 0.30609212
0.23935474 0.50890020 0.33156412
0.10612446 0.65470328 0.33191405
0.43054372 0.58661072 0.33999885
0.15498547 0.56889387 0.31383702
0.60061289 0.34283779 0.36150170
0.34329243 0.45166168 0.38270268
0.45966358 0.47960326 0.38361460
position of ions in cartesian coordinates (Angst):
10.99657969 6.36466343 0.02478171
9.61366431 8.76631440 0.01931956
8.22830232 6.36640812 0.03089288
6.84074823 8.76515357 0.03761474
12.38063015 3.96374352 0.02558385
10.99916404 1.56097474 0.03407209
9.61344905 3.96463464 0.03070230
2.68302898 1.56205338 0.01841545
15.15675496 8.76565506 0.04225702
13.76778601 6.36738114 0.02322973
12.38231781 8.76587983 0.02700044
5.45622734 6.36598671 0.02894114
8.22693208 1.56274574 0.03083216
6.84384462 3.96320900 0.03107737
5.45540236 1.56162380 0.02631742
4.06899865 3.96327929 0.01981084
12.38198627 7.16028906 2.32019132
10.99511918 4.75592470 2.32669529
9.61269672 7.16267850 2.32146905
13.76575496 4.75833324 2.30635046
10.99767372 9.55908415 2.32574237
4.06746673 2.35556715 2.31212550
8.22944645 9.55964709 2.32095453
12.38134672 2.35042188 2.32079300
8.22715999 4.75912038 2.32644805
6.83803495 7.15725334 2.33143374
5.45386125 4.75611289 2.31353193
15.15686108 7.15728416 2.32869090
9.61444312 2.35229293 2.32812089
13.76815318 9.55837181 2.33106739
6.84241931 2.35581861 2.32521216
16.54204485 9.54673581 2.34634518
5.45543045 3.14161438 4.56643671
4.06030329 5.54471384 4.55574426
2.66386931 3.14286873 4.55861957
12.37447641 5.54622282 4.57032944
6.84374787 0.75289313 4.58877917
10.99629829 7.95169491 4.58422898
4.06568131 0.75276629 4.58190508
13.76784946 7.95879506 4.58227114
9.61337946 5.54676867 4.58187661
8.23897665 3.14596580 4.58409592
6.83540842 5.54499507 4.57412659
10.99156318 3.14265932 4.59205774
8.22516709 7.96051104 4.57824070
1.28969843 0.74427306 4.59011762
5.45346303 7.93309155 4.62036089
9.61398469 0.74524512 4.59734034
6.84781540 3.91596887 6.85833650
5.44947597 1.53226480 6.88439390
4.03735453 3.90798884 6.81093662
8.22612490 1.53733403 6.90008395
5.44642375 6.31817606 6.88630816
15.14423037 8.74533331 6.90155313
13.74090022 6.34709070 6.83699838
12.37602234 8.74750365 6.88865269
2.66861191 1.53171790 6.88153514
12.36631896 3.94020343 6.88043580
10.99048937 1.54064128 6.89910808
9.60917815 3.93969503 6.91297189
9.60899140 8.74514724 6.88599033
8.23379549 6.35017279 6.84730937
6.83964320 8.74752035 6.89966588
10.98990710 6.34533563 6.88722360
8.43033928 3.37206220 9.51394635
8.11374975 5.33410645 8.89271455
5.47476404 4.88622369 9.63273760
4.80590534 6.28615724 9.64290391
8.02524120 5.63236406 9.87778686
4.87194233 5.46225508 9.11772258
8.55943807 3.29176945 10.50249653
6.30981187 4.33664597 11.11843614
7.75489974 4.60492806 11.14492962
--------------------------------------------------------------------------------------------------------
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 4603 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4224607E+04 (-0.2539026E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14316.692463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008444 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078156
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404930.22668791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86862353
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00437369
eigenvalues EBANDS = 2472.98350609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.60675364 eV
energy without entropy = 4224.60237995 energy(sigma->0) = 4224.60529575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4330257E+04 (-0.3929407E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14316.692463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008444 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078156
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404930.22668791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86862353
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00203511
eigenvalues EBANDS = -1857.26683074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.64999199 eV
energy without entropy = -105.64795688 energy(sigma->0) = -105.64931362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3210913E+03 (-0.3006877E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14316.692463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008444 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078156
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404930.22668791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86862353
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00482969
eigenvalues EBANDS = -2178.36499534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.74129180 eV
energy without entropy = -426.74612148 energy(sigma->0) = -426.74290169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.8464919E+01 (-0.8364621E+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 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14316.692463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008444 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078156
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404930.22668791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86862353
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00909441
eigenvalues EBANDS = -2186.83417899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.20621071 eV
energy without entropy = -435.21530513 energy(sigma->0) = -435.20924218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.2814520E+00 (-0.2805559E+00)
number of electron 674.0000010 magnetization 69.7824370
augmentation part 188.6992196 magnetization 54.6550363
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000346 electrons x Angstroem
Tr[quadrupol] -14316.692463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98926E+01 rms(broyden)= 0.98921E+01
rms(prec ) = 0.99606E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66078156
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404930.22668791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86862353
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00917302
eigenvalues EBANDS = -2187.11570957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.48766269 eV
energy without entropy = -435.49683571 energy(sigma->0) = -435.49072036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.5772964E+02 (-0.1148735E+02)
number of electron 674.0000010 magnetization 66.5097035
augmentation part 198.5281960 magnetization 48.0262299
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.136515 electrons x Angstroem
Tr[quadrupol] -14307.537285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000545 eV
added-field ion interaction 0.745618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67538E+01 rms(broyden)= 0.67536E+01
rms(prec ) = 0.69622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
1.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39741018
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404199.99608429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.42782843
PAW double counting = 52027.23430830 -50318.37430106
entropy T*S EENTRO = 0.00059870
eigenvalues EBANDS = -2778.91201433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.75802111 eV
energy without entropy = -377.75861981 energy(sigma->0) = -377.75822067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10059
total energy-change (2. order) :-0.1410354E+03 (-0.1780760E+02)
number of electron 674.0000010 magnetization 63.6454582
augmentation part 193.9425017 magnetization 52.3279269
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -2.035193 electrons x Angstroem
Tr[quadrupol] -14328.475987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.121177 eV
added-field ion interaction -41.477169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93504E+01 rms(broyden)= 0.93502E+01
rms(prec ) = 0.10754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
1.3720 0.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.05399218
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404984.93503540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.40988894
PAW double counting = 57043.19479058 -55379.73411400
entropy T*S EENTRO = 0.00484438
eigenvalues EBANDS = -2033.25198347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -518.79338380 eV
energy without entropy = -518.79822819 energy(sigma->0) = -518.79499860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) : 0.8115539E+02 (-0.7617361E+01)
number of electron 674.0000011 magnetization 62.1707750
augmentation part 199.5639760 magnetization 49.3051301
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 1.842407 electrons x Angstroem
Tr[quadrupol] -14320.159194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.099307 eV
added-field ion interaction 15.559902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61608E+01 rms(broyden)= 0.61605E+01
rms(prec ) = 0.77566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
1.6734 0.5079 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.11293294
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404479.73779763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.29326972
PAW double counting = 60010.54931037 -58380.20089389
entropy T*S EENTRO = 0.00517720
eigenvalues EBANDS = -2485.12422407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -437.63799238 eV
energy without entropy = -437.64316958 energy(sigma->0) = -437.63971811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.2109967E+02 (-0.4434679E+01)
number of electron 674.0000010 magnetization 59.8972324
augmentation part 199.7673497 magnetization 46.9849770
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -2.194954 electrons x Angstroem
Tr[quadrupol] -14311.584878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.140948 eV
added-field ion interaction -18.537308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72269E+01 rms(broyden)= 0.72267E+01
rms(prec ) = 0.10065E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8206
2.1322 0.7215 0.3029 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.97408173
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404251.32230533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.08088409
PAW double counting = 60912.75682003 -59291.16006512
entropy T*S EENTRO = 0.00759225
eigenvalues EBANDS = -2691.53890370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.73766306 eV
energy without entropy = -458.74525531 energy(sigma->0) = -458.74019381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10508
total energy-change (2. order) : 0.5890552E+02 (-0.4666529E+01)
number of electron 674.0000011 magnetization 57.9459803
augmentation part 201.4820894 magnetization 39.3250273
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 1.361915 electrons x Angstroem
Tr[quadrupol] -14319.988003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.054264 eV
added-field ion interaction 23.692322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46577E+01 rms(broyden)= 0.46574E+01
rms(prec ) = 0.55081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7506
2.3077 0.7519 0.3122 0.2753 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.29039647
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404425.36084304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.54837908
PAW double counting = 61967.46898813 -60355.17518321
entropy T*S EENTRO = 0.00429093
eigenvalues EBANDS = -2494.07240822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.83214689 eV
energy without entropy = -399.83643782 energy(sigma->0) = -399.83357720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9609
total energy-change (2. order) : 0.2306816E+02 (-0.8197567E+00)
number of electron 674.0000010 magnetization 57.0414533
augmentation part 201.4062826 magnetization 41.4264566
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.340217 electrons x Angstroem
Tr[quadrupol] -14320.224314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003386 eV
added-field ion interaction 3.888363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25331E+01 rms(broyden)= 0.25330E+01
rms(prec ) = 0.27805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
1.9862 0.7908 0.7908 0.2900 0.2900 0.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.53731433
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404481.11857981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.38681614
PAW double counting = 62561.21476555 -60952.81605686
entropy T*S EENTRO = 0.01383859
eigenvalues EBANDS = -2391.44631445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.76398353 eV
energy without entropy = -376.77782213 energy(sigma->0) = -376.76859640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) : 0.9582177E+00 (-0.6869179E+00)
number of electron 674.0000010 magnetization 55.9998518
augmentation part 201.1746707 magnetization 40.0356828
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.240502 electrons x Angstroem
Tr[quadrupol] -14318.434632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001692 eV
added-field ion interaction 2.748710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19377E+01 rms(broyden)= 0.19376E+01
rms(prec ) = 0.22677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
1.9367 0.8220 0.8220 0.5146 0.2726 0.2726 0.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.39935591
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404452.19159465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.84580934
PAW double counting = 61751.33511637 -60132.00022741
entropy T*S EENTRO = -0.00526658
eigenvalues EBANDS = -2429.65319177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.80576581 eV
energy without entropy = -375.80049923 energy(sigma->0) = -375.80401028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10055
total energy-change (2. order) :-0.1148297E+01 (-0.2356188E+00)
number of electron 674.0000010 magnetization 54.5250874
augmentation part 200.9367268 magnetization 38.6741762
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.071701 electrons x Angstroem
Tr[quadrupol] -14318.757397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 0.819476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13480E+01 rms(broyden)= 0.13479E+01
rms(prec ) = 0.14378E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6692
1.9914 0.8791 0.8791 0.7133 0.2836 0.2836 0.1076 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47166365
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404469.79558098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.35928335
PAW double counting = 61750.07145110 -60129.87468467
entropy T*S EENTRO = -0.00599102
eigenvalues EBANDS = -2409.64443689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.95406248 eV
energy without entropy = -376.94807146 energy(sigma->0) = -376.95206547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) :-0.2684172E+01 (-0.1066015E+00)
number of electron 674.0000010 magnetization 52.2954054
augmentation part 200.8087208 magnetization 35.8232540
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.118166 electrons x Angstroem
Tr[quadrupol] -14319.472352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000409 eV
added-field ion interaction -0.997962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11387E+01 rms(broyden)= 0.11387E+01
rms(prec ) = 0.12653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6568
2.0066 1.0019 1.0019 0.6635 0.1076 0.3351 0.2813 0.2813 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65396706
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404502.15300628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.92355388
PAW double counting = 61899.63469004 -60280.43439695
entropy T*S EENTRO = -0.00674297
eigenvalues EBANDS = -2374.72053176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.63823400 eV
energy without entropy = -379.63149103 energy(sigma->0) = -379.63598634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.5915955E+01 (-0.1523528E+00)
number of electron 674.0000010 magnetization 49.8686863
augmentation part 200.6238472 magnetization 33.5594530
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.197323 electrons x Angstroem
Tr[quadrupol] -14320.307326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001139 eV
added-field ion interaction -3.432695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12325E+01 rms(broyden)= 0.12325E+01
rms(prec ) = 0.15085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6979
1.9628 1.1865 1.1865 0.6663 0.5502 0.5502 0.2793 0.2793 0.1076 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.21850387
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404543.25855218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02843416
PAW double counting = 61881.57840047 -60261.16052814
entropy T*S EENTRO = 0.00336065
eigenvalues EBANDS = -2335.42804059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.55418878 eV
energy without entropy = -385.55754943 energy(sigma->0) = -385.55530900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11321
total energy-change (2. order) :-0.4436113E+01 (-0.2110231E+00)
number of electron 674.0000010 magnetization 46.9225108
augmentation part 200.2746175 magnetization 31.6600026
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.126403 electrons x Angstroem
Tr[quadrupol] -14321.236202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -1.821812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93352E+00 rms(broyden)= 0.93349E+00
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
1.8337 1.4513 1.4513 0.9919 0.5839 0.5839 0.1076 0.2808 0.2808 0.2573
0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83005877
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404578.56901672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.46998081
PAW double counting = 61747.56100267 -60124.72662813
entropy T*S EENTRO = 0.00609435
eigenvalues EBANDS = -2306.02602698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.99030225 eV
energy without entropy = -389.99639660 energy(sigma->0) = -389.99233370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10956
total energy-change (2. order) :-0.4580580E+01 (-0.1223108E+00)
number of electron 674.0000010 magnetization 45.4816001
augmentation part 200.0965129 magnetization 30.7897758
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.026468 electrons x Angstroem
Tr[quadrupol] -14322.219187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.223530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68380E+00 rms(broyden)= 0.68376E+00
rms(prec ) = 0.69905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7117
1.8004 1.5478 1.5478 0.9515 0.5449 0.5449 0.4829 0.1076 0.2794 0.2794
0.2484 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42878761
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404607.81397612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.19244788
PAW double counting = 61662.82795663 -60038.59243316
entropy T*S EENTRO = 0.00185164
eigenvalues EBANDS = -2281.07975013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.57088267 eV
energy without entropy = -394.57273431 energy(sigma->0) = -394.57149988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.1839958E+01 (-0.2963884E-01)
number of electron 674.0000010 magnetization 42.3586806
augmentation part 200.0774781 magnetization 28.0500085
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.016845 electrons x Angstroem
Tr[quadrupol] -14322.539233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.008515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64237E+00 rms(broyden)= 0.64236E+00
rms(prec ) = 0.65820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7425
2.0274 2.0274 1.2154 0.7496 0.7496 0.7304 0.7304 0.1076 0.2798 0.2798
0.3098 0.2401 0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66084458
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404613.57273885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.85992748
PAW double counting = 61652.41982507 -60028.17683125
entropy T*S EENTRO = -0.00274912
eigenvalues EBANDS = -2276.06335121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.41084034 eV
energy without entropy = -396.40809122 energy(sigma->0) = -396.40992396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11400
total energy-change (2. order) :-0.2816123E+01 (-0.7360747E-01)
number of electron 674.0000010 magnetization 39.2706430
augmentation part 200.1339059 magnetization 26.0452550
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.037992 electrons x Angstroem
Tr[quadrupol] -14322.882957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 0.245910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63888E+00 rms(broyden)= 0.63887E+00
rms(prec ) = 0.66104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7640
2.5533 2.0955 0.9558 0.9558 0.9084 0.7394 0.7394 0.1076 0.3696 0.2803
0.2803 0.2751 0.2057 0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89820570
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404616.18998120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.03591927
PAW double counting = 61627.32346362 -60003.22533365
entropy T*S EENTRO = -0.00933788
eigenvalues EBANDS = -2274.52413232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.22696349 eV
energy without entropy = -399.21762561 energy(sigma->0) = -399.22385086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11670
total energy-change (2. order) :-0.2252337E+01 (-0.7506718E-01)
number of electron 674.0000010 magnetization 37.2371492
augmentation part 200.1677498 magnetization 25.2209051
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.096788 electrons x Angstroem
Tr[quadrupol] -14322.958897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction -2.550095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57791E+00 rms(broyden)= 0.57791E+00
rms(prec ) = 0.60279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
2.6473 2.1406 1.0319 1.0319 0.8229 0.8229 0.6479 0.1076 0.3572 0.3572
0.2799 0.2799 0.2488 0.2104 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10196886
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404616.23197951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.59836550
PAW double counting = 61587.46274012 -59963.23778473
entropy T*S EENTRO = -0.01694205
eigenvalues EBANDS = -2272.61990167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.47930050 eV
energy without entropy = -401.46235845 energy(sigma->0) = -401.47365315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11145
total energy-change (2. order) :-0.1718371E+01 (-0.3286527E-01)
number of electron 674.0000010 magnetization 34.6052318
augmentation part 200.1598038 magnetization 23.4751924
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.121536 electrons x Angstroem
Tr[quadrupol] -14323.009010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -4.652599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53232E+00 rms(broyden)= 0.53232E+00
rms(prec ) = 0.55473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
2.8021 2.0781 1.1053 1.1053 0.8856 0.8856 0.6285 0.5380 0.5380 0.1076
0.2799 0.2799 0.3186 0.2466 0.2051 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.99930651
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404614.18860854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.28789843
PAW double counting = 61562.87110575 -59938.51332968
entropy T*S EENTRO = -0.01996807
eigenvalues EBANDS = -2273.09830880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.19767142 eV
energy without entropy = -403.17770335 energy(sigma->0) = -403.19101540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11867
total energy-change (2. order) :-0.2311435E+01 (-0.4957773E-01)
number of electron 674.0000010 magnetization 26.1475427
augmentation part 200.1153991 magnetization 16.0261442
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.116126 electrons x Angstroem
Tr[quadrupol] -14323.165096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction -5.138444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47972E+00 rms(broyden)= 0.47971E+00
rms(prec ) = 0.48980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9040
4.4194 1.9426 1.5675 1.5675 0.9588 0.9588 0.6966 0.6295 0.6295 0.1076
0.3709 0.2800 0.2800 0.3052 0.2455 0.2065 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.51349911
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404612.09590932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.40142284
PAW double counting = 61556.14423105 -59931.96057584
entropy T*S EENTRO = -0.01011959
eigenvalues EBANDS = -2274.96588786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.50910665 eV
energy without entropy = -405.49898706 energy(sigma->0) = -405.50573345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14532
total energy-change (2. order) :-0.4630778E+01 (-0.2925788E+00)
number of electron 674.0000010 magnetization 23.5849524
augmentation part 200.0277207 magnetization 17.1694908
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.070603 electrons x Angstroem
Tr[quadrupol] -14323.724779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction -2.702799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55741E+00 rms(broyden)= 0.55739E+00
rms(prec ) = 0.58727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
5.4380 2.0129 1.6541 1.6541 0.9637 0.9637 0.7188 0.6414 0.6414 0.1076
0.4064 0.2797 0.2797 0.3221 0.2452 0.2170 0.2046 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94939292
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404598.64412938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53096907
PAW double counting = 61521.77020461 -59898.39959083
entropy T*S EENTRO = -0.02737016
eigenvalues EBANDS = -2290.78359360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13988439 eV
energy without entropy = -410.11251423 energy(sigma->0) = -410.13076100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11601
total energy-change (2. order) :-0.2050483E+01 (-0.3030310E-01)
number of electron 674.0000010 magnetization 23.6591986
augmentation part 199.9932247 magnetization 18.5820090
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.088016 electrons x Angstroem
Tr[quadrupol] -14323.631586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -3.106784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55791E+00 rms(broyden)= 0.55790E+00
rms(prec ) = 0.57134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8998
5.4030 1.9846 1.6281 1.6281 0.9598 0.9598 0.7330 0.6340 0.6340 0.4249
0.1076 0.2798 0.2798 0.3232 0.2469 0.2390 0.2057 0.2014 0.2229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.54532673
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404589.29925709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.57732243
PAW double counting = 61483.62771373 -59860.40641284
entropy T*S EENTRO = -0.02522238
eigenvalues EBANDS = -2299.67407053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.19036697 eV
energy without entropy = -412.16514459 energy(sigma->0) = -412.18195951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10539
total energy-change (2. order) :-0.2734704E+00 (-0.1585531E-02)
number of electron 674.0000010 magnetization 24.0497735
augmentation part 199.9966043 magnetization 18.9251198
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.086821 electrons x Angstroem
Tr[quadrupol] -14323.622300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction -3.064607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55637E+00 rms(broyden)= 0.55637E+00
rms(prec ) = 0.57013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8792
5.4616 2.0408 1.6056 1.6056 0.9536 0.9536 0.4964 0.7541 0.6269 0.6269
0.4228 0.1076 0.2797 0.2797 0.3241 0.2451 0.2301 0.2051 0.2008 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.58750983
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404589.84194338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29916128
PAW double counting = 61485.20413651 -59861.99136203
entropy T*S EENTRO = -0.02554548
eigenvalues EBANDS = -2299.16002702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.46383732 eV
energy without entropy = -412.43829184 energy(sigma->0) = -412.45532216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) : 0.1652136E+00 (-0.7012314E-03)
number of electron 674.0000010 magnetization 24.6341289
augmentation part 199.9919718 magnetization 19.2938055
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.080659 electrons x Angstroem
Tr[quadrupol] -14323.688944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction -2.847124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55273E+00 rms(broyden)= 0.55273E+00
rms(prec ) = 0.56775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8729
5.3890 2.0732 1.5969 1.5969 0.9603 0.9523 0.9523 0.7517 0.6261 0.6261
0.4108 0.1076 0.3230 0.2798 0.2798 0.2599 0.2599 0.2455 0.2336 0.2014
0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80502298
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404592.96010363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47797201
PAW double counting = 61476.40577841 -59853.07494121
entropy T*S EENTRO = -0.02665173
eigenvalues EBANDS = -2296.38993349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29862369 eV
energy without entropy = -412.27197196 energy(sigma->0) = -412.28973978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10398
total energy-change (2. order) : 0.1461893E+00 (-0.6549988E-03)
number of electron 674.0000010 magnetization 27.0428067
augmentation part 199.9829804 magnetization 21.3959061
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.081233 electrons x Angstroem
Tr[quadrupol] -14323.742256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction -2.867373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54856E+00 rms(broyden)= 0.54856E+00
rms(prec ) = 0.56329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
5.2644 2.0759 2.1170 1.5779 1.5779 0.9493 0.9493 0.7391 0.6266 0.6266
0.3873 0.3873 0.4045 0.1076 0.2798 0.2798 0.3220 0.2451 0.2017 0.2063
0.2254 0.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.78477156
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404596.39885193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64208858
PAW double counting = 61471.75860063 -59848.35724608
entropy T*S EENTRO = -0.02754322
eigenvalues EBANDS = -2293.01848686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15243434 eV
energy without entropy = -412.12489112 energy(sigma->0) = -412.14325327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13425
total energy-change (2. order) : 0.7282150E+00 (-0.6366245E-02)
number of electron 674.0000010 magnetization 30.9662451
augmentation part 199.9569071 magnetization 24.0213497
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.090402 electrons x Angstroem
Tr[quadrupol] -14323.944155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction -3.460749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52847E+00 rms(broyden)= 0.52846E+00
rms(prec ) = 0.54225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0223
5.7492 4.5420 1.9480 1.5709 1.5709 0.9371 0.9371 0.6663 0.6663 0.7500
0.6452 0.6452 0.4974 0.1076 0.2799 0.2799 0.3413 0.3016 0.2527 0.2424
0.2059 0.2015 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.19134960
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404609.72797094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.46832437
PAW double counting = 61469.65283863 -59846.14362981
entropy T*S EENTRO = -0.02362754
eigenvalues EBANDS = -2279.30573663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42421933 eV
energy without entropy = -411.40059180 energy(sigma->0) = -411.41634349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15515
total energy-change (2. order) : 0.7604730E+00 (-0.1432972E-01)
number of electron 674.0000010 magnetization 36.3097948
augmentation part 200.0138055 magnetization 27.3574100
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.113736 electrons x Angstroem
Tr[quadrupol] -14324.145602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -4.693361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54738E+00 rms(broyden)= 0.54737E+00
rms(prec ) = 0.55966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
6.9714 5.7232 1.7163 1.6502 1.6502 0.9638 0.9638 0.7736 0.7736 0.7378
0.6343 0.6343 0.4930 0.1076 0.3555 0.2799 0.2799 0.3054 0.2730 0.2461
0.2355 0.2059 0.2014 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.95859856
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404620.74779888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61210040
PAW double counting = 61506.31888966 -59883.24419689
entropy T*S EENTRO = -0.00878627
eigenvalues EBANDS = -2267.01678588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.66374632 eV
energy without entropy = -410.65496005 energy(sigma->0) = -410.66081756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15538
total energy-change (2. order) : 0.9230881E+00 (-0.1510700E-01)
number of electron 674.0000010 magnetization 25.4602318
augmentation part 200.0351124 magnetization 15.1786532
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.120812 electrons x Angstroem
Tr[quadrupol] -14324.360379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -4.985359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74404E+00 rms(broyden)= 0.74403E+00
rms(prec ) = 0.75260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9650
6.8534 2.4285 1.9522 1.2610 1.5267 1.5267 0.8676 0.8676 0.7640 0.7640
0.8081 0.6354 0.6354 0.5172 0.1076 0.3778 0.2799 0.2799 0.3154 0.2837
0.2489 0.2413 0.2059 0.2014 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.66655152
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404632.13922496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.07423853
PAW double counting = 61559.66885679 -59937.15525635
entropy T*S EENTRO = -0.00240469
eigenvalues EBANDS = -2255.31765198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74065817 eV
energy without entropy = -409.73825348 energy(sigma->0) = -409.73985661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16641
total energy-change (2. order) :-0.2788478E+01 (-0.4532775E-01)
number of electron 674.0000010 magnetization 16.4016346
augmentation part 200.0672721 magnetization 9.3075937
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.115144 electrons x Angstroem
Tr[quadrupol] -14323.626703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000388 eV
added-field ion interaction -4.407922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51411E+00 rms(broyden)= 0.51410E+00
rms(prec ) = 0.52888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
8.6655 2.4083 2.4083 1.9991 1.5285 1.5285 0.9212 0.9212 0.8368 0.7614
0.7614 0.5997 0.5997 0.5180 0.5180 0.1076 0.2799 0.2799 0.3261 0.3076
0.2601 0.2515 0.2412 0.2059 0.2015 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.24402748
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404592.73567899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.67558314
PAW double counting = 61457.66582477 -59834.46124795
entropy T*S EENTRO = -0.02189356
eigenvalues EBANDS = -2295.35998422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.52913637 eV
energy without entropy = -412.50724280 energy(sigma->0) = -412.52183851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17101
total energy-change (2. order) :-0.7719288E-01 (-0.6121879E-01)
number of electron 674.0000010 magnetization 5.3026295
augmentation part 200.0712148 magnetization 2.3314588
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.099099 electrons x Angstroem
Tr[quadrupol] -14322.715599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction -3.793677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61327E+00 rms(broyden)= 0.61324E+00
rms(prec ) = 0.63563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
14.3567 2.5832 2.5832 2.1312 1.5507 1.5507 1.0043 1.0043 0.8067 0.8067
0.6649 0.6649 0.5635 0.5635 0.5770 0.1076 0.2799 0.2799 0.3479 0.3157
0.2796 0.2511 0.2417 0.2059 0.2015 0.1751 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85837387
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404547.29772718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48093649
PAW double counting = 61376.72822024 -59753.29400299
entropy T*S EENTRO = -0.01279897
eigenvalues EBANDS = -2341.53356369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.60632924 eV
energy without entropy = -412.59353027 energy(sigma->0) = -412.60206292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17211
total energy-change (2. order) :-0.5588351E+00 (-0.5016547E-01)
number of electron 674.0000010 magnetization 2.9882630
augmentation part 200.1145945 magnetization 2.1309828
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.052723 electrons x Angstroem
Tr[quadrupol] -14321.503739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction -0.917182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37837E+00 rms(broyden)= 0.37835E+00
rms(prec ) = 0.40618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
15.8014 2.5400 2.5400 2.1717 1.5343 1.5343 1.0679 1.0679 0.7412 0.7412
0.6894 0.6894 0.5621 0.5621 0.5697 0.1076 0.2799 0.2799 0.3426 0.3175
0.2790 0.2560 0.2421 0.2059 0.2015 0.1739 0.1903 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73507472
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404489.02672089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62755719
PAW double counting = 61280.00637302 -59656.76497310
entropy T*S EENTRO = 0.00866887
eigenvalues EBANDS = -2402.21537718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.16516439 eV
energy without entropy = -413.17383326 energy(sigma->0) = -413.16805401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13836
total energy-change (2. order) :-0.8828165E+00 (-0.4269393E-02)
number of electron 674.0000010 magnetization 3.4437127
augmentation part 200.1249092 magnetization 3.1124927
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.043810 electrons x Angstroem
Tr[quadrupol] -14321.127287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -0.892841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33728E+00 rms(broyden)= 0.33728E+00
rms(prec ) = 0.36149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
15.6640 2.5321 2.5321 2.1597 1.5451 1.5451 1.0991 1.0991 0.7251 0.7251
0.6714 0.6714 0.5645 0.5645 0.5674 0.3525 0.3525 0.1076 0.2799 0.2799
0.3377 0.3116 0.2784 0.2511 0.2417 0.2059 0.2015 0.1744 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.75944063
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404474.27250442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61919243
PAW double counting = 61272.35758197 -59649.33277354
entropy T*S EENTRO = 0.00526103
eigenvalues EBANDS = -2416.64841192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04798085 eV
energy without entropy = -414.05324188 energy(sigma->0) = -414.04973453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) :-0.3808732E+00 (-0.4259004E-03)
number of electron 674.0000010 magnetization 4.5555657
augmentation part 200.1220207 magnetization 4.1702895
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.043314 electrons x Angstroem
Tr[quadrupol] -14321.034888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -1.011981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29411E+00 rms(broyden)= 0.29411E+00
rms(prec ) = 0.31498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
16.8973 2.5924 2.5924 1.9404 1.7960 1.7960 1.2539 1.2539 0.8826 0.8826
0.6492 0.6492 0.6466 0.6466 0.5580 0.5580 0.5827 0.1076 0.2799 0.2799
0.3518 0.3196 0.2864 0.2530 0.2461 0.2414 0.2059 0.2015 0.1751 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64030166
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404472.08342887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20043676
PAW double counting = 61291.81537983 -59669.00322466
entropy T*S EENTRO = 0.00538659
eigenvalues EBANDS = -2418.46793839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42885409 eV
energy without entropy = -414.43424068 energy(sigma->0) = -414.43064962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14781
total energy-change (2. order) :-0.1222600E+01 (-0.5317869E-02)
number of electron 674.0000010 magnetization 3.9037251
augmentation part 200.1381587 magnetization 3.3907095
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.020649 electrons x Angstroem
Tr[quadrupol] -14320.428256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.359214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25831E+00 rms(broyden)= 0.25830E+00
rms(prec ) = 0.27797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
18.4826 2.5540 2.5540 1.9343 1.9343 1.7511 1.3039 1.3039 0.9019 0.9019
0.6844 0.6844 0.5647 0.5647 0.6120 0.6120 0.5877 0.1076 0.3631 0.2799
0.2799 0.3263 0.2929 0.2740 0.2481 0.2410 0.2015 0.2060 0.2054 0.1752
0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29311087
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404450.81473142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77229001
PAW double counting = 61369.94599744 -59748.14852928
entropy T*S EENTRO = 0.00469912
eigenvalues EBANDS = -2439.16852385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65145414 eV
energy without entropy = -415.65615326 energy(sigma->0) = -415.65302051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13504
total energy-change (2. order) :-0.1801609E+00 (-0.2688354E-02)
number of electron 674.0000010 magnetization 2.2412001
augmentation part 200.1623923 magnetization 1.8440492
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.014402 electrons x Angstroem
Tr[quadrupol] -14320.051769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.766162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16840E+00 rms(broyden)= 0.16840E+00
rms(prec ) = 0.17650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
20.5359 2.4205 2.4205 2.0259 2.0259 1.7204 1.3765 1.3765 0.9520 0.9520
0.7640 0.7640 0.5931 0.5931 0.6053 0.5588 0.5588 0.5297 0.1076 0.3638
0.2799 0.2799 0.3183 0.2885 0.2575 0.2508 0.2415 0.2059 0.2015 0.1753
0.1739 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.41849363
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404434.73825350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44061470
PAW double counting = 61388.88015482 -59767.48905936
entropy T*S EENTRO = 0.00346260
eigenvalues EBANDS = -2455.81126095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83161508 eV
energy without entropy = -415.83507768 energy(sigma->0) = -415.83276928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12756
total energy-change (2. order) :-0.2800823E+00 (-0.2003360E-02)
number of electron 674.0000010 magnetization 1.6438869
augmentation part 200.1884310 magnetization 1.5204629
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.015827 electrons x Angstroem
Tr[quadrupol] -14319.499946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.416990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13037E+00 rms(broyden)= 0.13037E+00
rms(prec ) = 0.13444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
21.3787 2.3942 2.3942 2.1439 2.1439 1.6931 1.4151 1.4151 1.0066 1.0066
0.8264 0.8264 0.6018 0.6018 0.6082 0.5405 0.5405 0.4966 0.4817 0.1076
0.2799 0.2799 0.3270 0.3138 0.2913 0.2530 0.2461 0.2416 0.2059 0.2015
0.1752 0.1725 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.06932001
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404416.46320448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05085247
PAW double counting = 61383.66248308 -59762.33833440
entropy T*S EENTRO = 0.00115180
eigenvalues EBANDS = -2473.55819881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11169735 eV
energy without entropy = -416.11284916 energy(sigma->0) = -416.11208129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11603
total energy-change (2. order) :-0.1487858E+00 (-0.9623085E-03)
number of electron 674.0000010 magnetization 1.6651263
augmentation part 200.2001814 magnetization 1.6371624
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.054282 electrons x Angstroem
Tr[quadrupol] -14319.106313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 2.725850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93185E-01 rms(broyden)= 0.93184E-01
rms(prec ) = 0.98621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
21.8827 2.3619 2.3619 2.4166 2.4166 1.6579 1.3052 1.3052 1.0787 1.0787
0.8622 0.8622 0.6641 0.6641 0.6160 0.6160 0.5772 0.5464 0.5464 0.1076
0.2799 0.2799 0.3624 0.3300 0.3064 0.2837 0.2415 0.2490 0.2490 0.2059
0.2015 0.1752 0.1726 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.37810187
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404401.17752111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84017817
PAW double counting = 61390.99480363 -59769.64993657
entropy T*S EENTRO = 0.00052032
eigenvalues EBANDS = -2491.11086243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26048315 eV
energy without entropy = -416.26100347 energy(sigma->0) = -416.26065659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11270
total energy-change (2. order) :-0.1764499E+00 (-0.7833841E-03)
number of electron 674.0000010 magnetization 1.3524347
augmentation part 200.2001903 magnetization 1.3088673
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.068184 electrons x Angstroem
Tr[quadrupol] -14318.695547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction 4.034233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78381E-01 rms(broyden)= 0.78379E-01
rms(prec ) = 0.82276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
22.4850 2.5970 2.5970 2.3464 2.3464 1.8046 1.2866 1.2866 0.9008 0.9008
0.9188 0.9188 0.8417 0.8417 0.5934 0.5934 0.5688 0.5688 0.5883 0.1076
0.4071 0.2799 0.2799 0.3476 0.3146 0.2925 0.2706 0.2417 0.2502 0.2468
0.2059 0.2015 0.1752 0.1725 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.68643465
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404388.98952767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64819613
PAW double counting = 61406.40132516 -59784.98661349
entropy T*S EENTRO = -0.00016602
eigenvalues EBANDS = -2504.66081477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43693303 eV
energy without entropy = -416.43676700 energy(sigma->0) = -416.43687768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) :-0.1827518E+00 (-0.6873177E-03)
number of electron 674.0000010 magnetization 0.9902575
augmentation part 200.2049682 magnetization 0.9898283
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.073009 electrons x Angstroem
Tr[quadrupol] -14318.287772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction 4.537561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73870E-01 rms(broyden)= 0.73868E-01
rms(prec ) = 0.78158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3938
22.9037 2.7023 2.7023 2.3505 2.3505 1.8988 1.2913 1.2913 1.1261 0.9363
0.9363 0.8498 0.8498 0.7828 0.5927 0.5927 0.6231 0.5571 0.5571 0.4901
0.1076 0.3600 0.2799 0.2799 0.3211 0.3067 0.2824 0.2499 0.2477 0.2417
0.2059 0.2015 0.1930 0.1752 0.1726 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.18974293
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404376.62642406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45102931
PAW double counting = 61414.50843304 -59792.98150042
entropy T*S EENTRO = 0.00023634
eigenvalues EBANDS = -2517.62543499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61968486 eV
energy without entropy = -416.61992121 energy(sigma->0) = -416.61976364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10977
total energy-change (2. order) :-0.1484758E+00 (-0.4748662E-03)
number of electron 674.0000010 magnetization 0.4920729
augmentation part 200.2129979 magnetization 0.5476238
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.076404 electrons x Angstroem
Tr[quadrupol] -14317.967993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction 4.748550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57118E-01 rms(broyden)= 0.57117E-01
rms(prec ) = 0.59146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
23.2271 2.8212 2.8212 2.3579 2.3579 1.9922 1.2691 1.2691 1.2402 0.9856
0.9856 0.8828 0.8828 0.7707 0.7351 0.5945 0.5945 0.5625 0.5625 0.5503
0.4045 0.1076 0.2799 0.2799 0.3446 0.3171 0.3022 0.2772 0.2415 0.2501
0.2473 0.2059 0.2015 0.1752 0.1668 0.1728 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.40071702
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404366.43473443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28122679
PAW double counting = 61419.19298476 -59797.59985986
entropy T*S EENTRO = 0.00007695
eigenvalues EBANDS = -2528.07280487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76816065 eV
energy without entropy = -416.76823760 energy(sigma->0) = -416.76818630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11876
total energy-change (2. order) :-0.1058980E+00 (-0.9183012E-03)
number of electron 674.0000010 magnetization 0.3984281
augmentation part 200.2250077 magnetization 0.5138452
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.079346 electrons x Angstroem
Tr[quadrupol] -14317.518013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction 4.694677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61094E-01 rms(broyden)= 0.61093E-01
rms(prec ) = 0.65202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
23.1978 3.0564 3.0564 2.3563 2.3563 1.8549 1.8549 1.2567 1.2567 0.9697
0.9697 0.8902 0.8902 0.8086 0.8086 0.5941 0.5941 0.5599 0.5599 0.6008
0.5307 0.1076 0.2799 0.2799 0.3631 0.3331 0.3150 0.2909 0.2710 0.2414
0.2498 0.2474 0.2059 0.2015 0.1752 0.1725 0.1677 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.34683075
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404351.99869658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14524319
PAW double counting = 61423.28071237 -59801.59984645
entropy T*S EENTRO = 0.00083722
eigenvalues EBANDS = -2542.51337215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87405868 eV
energy without entropy = -416.87489591 energy(sigma->0) = -416.87433776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11922
total energy-change (2. order) : 0.1202104E-01 (-0.8891047E-03)
number of electron 674.0000010 magnetization 0.4997240
augmentation part 200.2273285 magnetization 0.5748621
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.075472 electrons x Angstroem
Tr[quadrupol] -14317.106414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction 4.240272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57252E-01 rms(broyden)= 0.57252E-01
rms(prec ) = 0.61883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
23.0637 4.2099 2.3530 2.3530 2.4264 2.2275 2.2275 1.2834 1.2834 0.9159
0.9159 0.9383 0.9383 0.8606 0.8606 0.6766 0.5957 0.5957 0.5548 0.5548
0.5563 0.1076 0.3987 0.2799 0.2799 0.3439 0.3222 0.3048 0.2841 0.2598
0.2505 0.2465 0.2415 0.2059 0.2015 0.1752 0.1725 0.1676 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.89244259
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404340.26544016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13586619
PAW double counting = 61429.94047169 -59808.23484499
entropy T*S EENTRO = 0.00094305
eigenvalues EBANDS = -2553.79570900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86203764 eV
energy without entropy = -416.86298069 energy(sigma->0) = -416.86235199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12201
total energy-change (2. order) :-0.8231476E-01 (-0.1056974E-02)
number of electron 674.0000010 magnetization 0.3304984
augmentation part 200.2241053 magnetization 0.3265623
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.063299 electrons x Angstroem
Tr[quadrupol] -14316.757989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction 3.178654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35810E-01 rms(broyden)= 0.35809E-01
rms(prec ) = 0.36762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4150
23.1484 5.1002 2.3519 2.3519 2.5258 2.5258 2.0039 1.2792 1.2792 0.9325
0.9325 0.9325 0.9325 0.9406 0.9406 0.6947 0.5976 0.5976 0.5514 0.5514
0.5643 0.5141 0.1076 0.2799 0.2799 0.3583 0.3583 0.3142 0.2984 0.2806
0.2059 0.2015 0.2528 0.2414 0.2464 0.2464 0.1752 0.1725 0.1676 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83087497
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404331.49768578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04148777
PAW double counting = 61430.89664488 -59809.19870260
entropy T*S EENTRO = 0.00047812
eigenvalues EBANDS = -2561.48168274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94435241 eV
energy without entropy = -416.94483052 energy(sigma->0) = -416.94451178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11508
total energy-change (2. order) :-0.1193410E+00 (-0.5321846E-03)
number of electron 674.0000010 magnetization 0.1544267
augmentation part 200.2260675 magnetization 0.1563800
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.054657 electrons x Angstroem
Tr[quadrupol] -14316.569039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction 2.581615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26319E-01 rms(broyden)= 0.26318E-01
rms(prec ) = 0.27197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
23.2561 6.1158 2.6500 2.6500 2.3503 2.3503 1.7916 1.2610 1.2610 1.1784
1.1784 0.9285 0.9285 0.8961 0.8961 0.5992 0.5992 0.6189 0.6189 0.6147
0.5495 0.5495 0.4742 0.1076 0.3726 0.2799 0.2799 0.3378 0.3159 0.2989
0.2781 0.2059 0.2015 0.2503 0.2467 0.2414 0.2441 0.1752 0.1725 0.1676
0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.23386541
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404326.00580033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91119538
PAW double counting = 61423.16997255 -59801.45378527
entropy T*S EENTRO = 0.00061234
eigenvalues EBANDS = -2566.38398643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06369336 eV
energy without entropy = -417.06430571 energy(sigma->0) = -417.06389748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.7426156E-01 (-0.4505642E-03)
number of electron 674.0000010 magnetization 0.1995029
augmentation part 200.2284601 magnetization 0.2183122
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.044682 electrons x Angstroem
Tr[quadrupol] -14316.409981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 1.977147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21398E-01 rms(broyden)= 0.21397E-01
rms(prec ) = 0.22943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
23.1851 8.5568 2.5741 2.5741 2.3514 2.3514 1.7419 1.7419 1.2887 1.2887
1.3066 0.9380 0.9380 0.8953 0.8953 0.7073 0.7073 0.5986 0.5986 0.6174
0.5538 0.5538 0.5337 0.1076 0.3854 0.2799 0.2799 0.3527 0.3219 0.3090
0.2941 0.2754 0.2059 0.2015 0.2505 0.2467 0.2419 0.2410 0.1752 0.1725
0.1676 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.62942617
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404321.57712685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83155434
PAW double counting = 61418.70790717 -59796.97330488
entropy T*S EENTRO = 0.00064590
eigenvalues EBANDS = -2570.22128975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13795493 eV
energy without entropy = -417.13860083 energy(sigma->0) = -417.13817023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12038
total energy-change (2. order) :-0.8473453E-01 (-0.5633334E-03)
number of electron 674.0000010 magnetization 0.2025917
augmentation part 200.2211236 magnetization 0.1879729
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.030650 electrons x Angstroem
Tr[quadrupol] -14316.285263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.264777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19538E-01 rms(broyden)= 0.19537E-01
rms(prec ) = 0.21858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
23.1857 9.6796 2.5651 2.5651 2.3524 2.3524 1.7818 1.7818 1.4182 1.2855
1.2855 0.9355 0.9355 0.9083 0.9083 0.7312 0.7312 0.5977 0.5977 0.6108
0.5551 0.5551 0.5301 0.4634 0.1076 0.2799 0.2799 0.3753 0.3501 0.3165
0.3032 0.2934 0.2745 0.2059 0.2015 0.2501 0.2474 0.2417 0.2404 0.1752
0.1725 0.1676 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91708718
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404319.20253460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75751695
PAW double counting = 61419.69066197 -59797.95465193
entropy T*S EENTRO = 0.00052546
eigenvalues EBANDS = -2571.89552746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22268945 eV
energy without entropy = -417.22321491 energy(sigma->0) = -417.22286461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10934
total energy-change (2. order) :-0.4574417E-01 (-0.1128943E-03)
number of electron 674.0000010 magnetization 0.0531824
augmentation part 200.2188983 magnetization 0.0287039
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.024005 electrons x Angstroem
Tr[quadrupol] -14316.260439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.918938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15546E-01 rms(broyden)= 0.15546E-01
rms(prec ) = 0.17652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
23.3011 10.7084 2.7539 2.7539 2.3520 2.3520 1.7060 1.7060 1.5912 1.2656
1.2656 0.9245 0.9245 0.9077 0.9077 0.8275 0.7273 0.7273 0.5983 0.5983
0.6272 0.5515 0.5515 0.5545 0.1076 0.3894 0.2799 0.2799 0.3554 0.3258
0.3096 0.3003 0.2789 0.2059 0.2015 0.2621 0.2501 0.2475 0.2415 0.2402
0.1752 0.1725 0.1676 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57125840
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404318.95571956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71373209
PAW double counting = 61419.99845227 -59798.29139419
entropy T*S EENTRO = 0.00042765
eigenvalues EBANDS = -2571.76942327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26843363 eV
energy without entropy = -417.26886128 energy(sigma->0) = -417.26857618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10884
total energy-change (2. order) :-0.4332790E-01 (-0.7221575E-04)
number of electron 674.0000010 magnetization 0.0021073
augmentation part 200.2193402 magnetization 0.0000324
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.018471 electrons x Angstroem
Tr[quadrupol] -14316.266469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.707110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68988E-02 rms(broyden)= 0.68982E-02
rms(prec ) = 0.78779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
23.6509 11.1300 2.5555 2.5555 2.0467 2.0467 1.7808 1.5162 1.5162 0.9418
0.9418 0.8359 0.8359 0.6700 0.6700 0.5454 0.5454 0.5961 0.5961 0.4847
0.4225 0.4225 0.3492 0.1560 0.1761 0.1735 0.1667 0.1676 0.3303 0.3164
0.3164 0.2956 0.2017 0.2078 0.2769 0.2538 0.2401 0.2401 0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35943753
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404319.17827217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66801932
PAW double counting = 61416.52062308 -59794.84665845
entropy T*S EENTRO = 0.00043181
eigenvalues EBANDS = -2571.29957562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31176152 eV
energy without entropy = -417.31219333 energy(sigma->0) = -417.31190546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10412
total energy-change (2. order) :-0.2155983E-01 (-0.2069334E-04)
number of electron 674.0000010 magnetization 0.0286345
augmentation part 200.2205998 magnetization 0.0359192
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.012453 electrons x Angstroem
Tr[quadrupol] -14316.274578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.439581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79212E-02 rms(broyden)= 0.79210E-02
rms(prec ) = 0.98986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
23.4885 11.5114 2.6672 2.6672 2.0632 2.0632 1.5222 1.5222 1.4884 1.0813
1.0813 0.8236 0.8236 0.7270 0.7270 0.6237 0.6237 0.5332 0.5332 0.5096
0.4385 0.4242 0.4242 0.1485 0.3475 0.1671 0.1680 0.1758 0.1730 0.3299
0.3159 0.3057 0.2989 0.2022 0.2066 0.2767 0.2398 0.2398 0.2536 0.2473
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09191460
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404319.57822680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64616659
PAW double counting = 61415.96851729 -59794.31728084
entropy T*S EENTRO = 0.00044067
eigenvalues EBANDS = -2570.60908582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33332135 eV
energy without entropy = -417.33376202 energy(sigma->0) = -417.33346824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8890
total energy-change (2. order) :-0.1392930E-01 (-0.9511477E-05)
number of electron 674.0000010 magnetization 0.0351929
augmentation part 200.2209465 magnetization 0.0367070
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.008238 electrons x Angstroem
Tr[quadrupol] -14316.283832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.290786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66049E-02 rms(broyden)= 0.66048E-02
rms(prec ) = 0.87537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
23.4233 11.8850 2.7433 2.7433 2.0608 2.0608 1.5719 1.5719 1.5048 1.5048
0.8332 0.8332 0.8736 0.8736 0.7073 0.7073 0.6522 0.5352 0.5352 0.5554
0.5554 0.4257 0.4257 0.3484 0.3484 0.1556 0.1762 0.1736 0.1675 0.1675
0.2018 0.2065 0.3223 0.3133 0.3009 0.2944 0.2770 0.2541 0.2399 0.2399
0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94312155
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404320.11136897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63567899
PAW double counting = 61416.90633678 -59795.26155406
entropy T*S EENTRO = 0.00044409
eigenvalues EBANDS = -2569.92414201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34725065 eV
energy without entropy = -417.34769474 energy(sigma->0) = -417.34739868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8815
total energy-change (2. order) :-0.9624104E-02 (-0.6956358E-05)
number of electron 674.0000010 magnetization 0.0101773
augmentation part 200.2208351 magnetization 0.0086267
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.003626 electrons x Angstroem
Tr[quadrupol] -14316.300062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.117159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46476E-02 rms(broyden)= 0.46474E-02
rms(prec ) = 0.59385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
23.4575 12.0259 2.8375 2.8375 2.0651 2.0651 1.6846 1.5246 1.5246 1.3169
1.3169 0.8381 0.8381 0.7348 0.7348 0.7169 0.7169 0.5348 0.5348 0.5712
0.5712 0.4647 0.4079 0.4079 0.3565 0.1616 0.1778 0.1741 0.1695 0.1676
0.3251 0.3251 0.3063 0.3063 0.2066 0.2012 0.2879 0.2755 0.2547 0.2398
0.2398 0.2467 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76949588
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404320.87415240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63054758
PAW double counting = 61417.22492291 -59795.57799482
entropy T*S EENTRO = 0.00047804
eigenvalues EBANDS = -2568.99440492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35687475 eV
energy without entropy = -417.35735280 energy(sigma->0) = -417.35703410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7830
total energy-change (2. order) :-0.3228818E-02 (-0.2966509E-05)
number of electron 674.0000010 magnetization -0.0063713
augmentation part 200.2206416 magnetization -0.0047449
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.000322 electrons x Angstroem
Tr[quadrupol] -14316.317300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26820E-02 rms(broyden)= 0.26818E-02
rms(prec ) = 0.33304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
23.4789 12.0765 2.9550 2.9550 2.0614 2.0614 2.0149 1.5771 1.5771 1.4172
1.4172 0.8319 0.8319 0.7959 0.7959 0.6676 0.6676 0.6062 0.6062 0.5334
0.5334 0.5036 0.4176 0.4176 0.3798 0.3566 0.1624 0.1675 0.1703 0.1743
0.1787 0.3328 0.3154 0.3154 0.2011 0.2066 0.2939 0.2850 0.2736 0.2547
0.2398 0.2398 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66177276
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404321.58902812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63028246
PAW double counting = 61416.65868015 -59795.00754425
entropy T*S EENTRO = 0.00048565
eigenvalues EBANDS = -2568.17898520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36010357 eV
energy without entropy = -417.36058922 energy(sigma->0) = -417.36026545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7231
total energy-change (2. order) :-0.1178345E-02 (-0.2004172E-05)
number of electron 674.0000010 magnetization -0.0018983
augmentation part 200.2203693 magnetization 0.0022170
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.002396 electrons x Angstroem
Tr[quadrupol] -14316.334473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.063122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21754E-02 rms(broyden)= 0.21751E-02
rms(prec ) = 0.25433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3707
16.3269 12.1052 2.8733 2.3839 1.7844 1.7844 1.9715 1.3427 1.3427 0.9405
0.9405 1.0277 0.8583 0.6969 0.5257 0.5257 0.5878 0.5878 0.5627 0.4037
0.4037 0.3880 0.3690 0.3431 0.1557 0.1673 0.1689 0.1734 0.1817 0.2025
0.3214 0.3057 0.2997 0.2771 0.2725 0.2331 0.2580 0.2403 0.2488 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58921527
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404322.31613362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63187846
PAW double counting = 61416.08259474 -59794.42818152
entropy T*S EENTRO = 0.00048592
eigenvalues EBANDS = -2567.38537415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36128192 eV
energy without entropy = -417.36176784 energy(sigma->0) = -417.36144389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6732
total energy-change (2. order) :-0.3205956E-03 (-0.1315861E-05)
number of electron 674.0000010 magnetization -0.0011259
augmentation part 200.2196472 magnetization 0.0016871
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.004153 electrons x Angstroem
Tr[quadrupol] -14316.348887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.084645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14471E-02 rms(broyden)= 0.14467E-02
rms(prec ) = 0.15550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
16.3139 12.1389 3.8298 2.3990 1.7872 1.7872 2.0025 1.3052 1.3052 1.0572
0.9755 0.9755 0.8681 0.8681 0.6096 0.5818 0.5818 0.5234 0.5234 0.4093
0.4093 0.3882 0.3882 0.3749 0.1556 0.1673 0.1687 0.1733 0.1816 0.2024
0.3247 0.3159 0.3029 0.2327 0.2760 0.2633 0.2583 0.2400 0.2489 0.2454
0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56769215
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404322.96877971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63537477
PAW double counting = 61415.83885695 -59794.17690603
entropy T*S EENTRO = 0.00050304
eigenvalues EBANDS = -2566.72257666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36160251 eV
energy without entropy = -417.36210556 energy(sigma->0) = -417.36177019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6874
total energy-change (2. order) :-0.5792277E-03 (-0.1086565E-05)
number of electron 674.0000010 magnetization -0.0117532
augmentation part 200.2197157 magnetization -0.0090961
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.007373 electrons x Angstroem
Tr[quadrupol] -14316.341351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.436264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15225E-02 rms(broyden)= 0.15221E-02
rms(prec ) = 0.20593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
16.9485 12.0757 4.1052 2.4281 2.1045 1.7663 1.7663 1.4322 1.4322 1.1839
0.9550 0.9550 0.8904 0.8904 0.6555 0.5867 0.5867 0.5138 0.5138 0.4675
0.4675 0.3914 0.3744 0.3744 0.1415 0.1769 0.1729 0.1665 0.1677 0.3290
0.3290 0.2012 0.3026 0.2963 0.2763 0.2763 0.2248 0.2660 0.2493 0.2453
0.2453 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21607230
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.34881681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63626773
PAW double counting = 61415.84876511 -59794.18822528
entropy T*S EENTRO = 0.00049714
eigenvalues EBANDS = -2565.99097489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36218174 eV
energy without entropy = -417.36267888 energy(sigma->0) = -417.36234745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6376
total energy-change (2. order) :-0.4568309E-03 (-0.4749773E-06)
number of electron 674.0000010 magnetization -0.0097538
augmentation part 200.2197203 magnetization -0.0053965
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.009237 electrons x Angstroem
Tr[quadrupol] -14316.334261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.711885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13545E-02 rms(broyden)= 0.13542E-02
rms(prec ) = 0.18506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
16.9725 12.1080 4.2917 2.4390 2.1201 1.7783 1.7783 1.4263 1.4263 1.1503
1.1503 0.9783 0.8685 0.8685 0.8107 0.6196 0.5188 0.5188 0.5780 0.5780
0.4710 0.1420 0.4206 0.3795 0.3724 0.3724 0.1770 0.1729 0.1668 0.1677
0.3286 0.3286 0.2026 0.2136 0.3004 0.3004 0.2748 0.2748 0.2648 0.2407
0.2478 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94044981
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.50800690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63635510
PAW double counting = 61415.66666907 -59794.00597707
entropy T*S EENTRO = 0.00050498
eigenvalues EBANDS = -2565.55686654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36263857 eV
energy without entropy = -417.36314355 energy(sigma->0) = -417.36280690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) :-0.2207208E-03 (-0.2619964E-06)
number of electron 674.0000010 magnetization -0.0061659
augmentation part 200.2197066 magnetization -0.0023455
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.009613 electrons x Angstroem
Tr[quadrupol] -14316.331031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.826905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80072E-03 rms(broyden)= 0.80010E-03
rms(prec ) = 0.83289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
18.1746 12.1308 4.5427 2.4343 1.8215 1.8215 2.0720 1.4279 1.4279 1.2635
1.2635 1.0166 1.0166 0.8588 0.8588 0.5010 0.5010 0.5959 0.5959 0.5364
0.5265 0.5265 0.0772 0.3864 0.3864 0.3918 0.3579 0.1661 0.1675 0.1750
0.1725 0.2026 0.2107 0.3257 0.3257 0.3000 0.3000 0.2751 0.2751 0.2393
0.2536 0.2509 0.2482 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82543013
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.57733064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63645117
PAW double counting = 61415.66690586 -59794.00681429
entropy T*S EENTRO = 0.00051336
eigenvalues EBANDS = -2565.37224786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36285929 eV
energy without entropy = -417.36337265 energy(sigma->0) = -417.36303041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6097
total energy-change (2. order) :-0.1839067E-03 (-0.3892926E-06)
number of electron 674.0000010 magnetization -0.0058015
augmentation part 200.2198029 magnetization -0.0028105
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.009568 electrons x Angstroem
Tr[quadrupol] -14316.331493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.823037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15087E-02 rms(broyden)= 0.15083E-02
rms(prec ) = 0.20861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
13.0621 11.5920 3.5526 2.1964 2.1964 1.6737 1.6737 1.1638 1.1638 1.1786
1.1786 0.7340 0.7340 0.7981 0.0345 0.5054 0.5054 0.6250 0.6250 0.5472
0.5120 0.4016 0.3699 0.1753 0.1723 0.1661 0.1674 0.3351 0.3351 0.3280
0.3181 0.2201 0.3018 0.2878 0.2685 0.2685 0.2364 0.2434 0.2466 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82929789
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.67903700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63657666
PAW double counting = 61415.68155139 -59794.02299891
entropy T*S EENTRO = 0.00051456
eigenvalues EBANDS = -2565.27318076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36304320 eV
energy without entropy = -417.36355775 energy(sigma->0) = -417.36321472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3211
total energy-change (2. order) :-0.1424135E-04 (-0.3619407E-07)
number of electron 674.0000010 magnetization -0.0044836
augmentation part 200.2198085 magnetization -0.0016871
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.009621 electrons x Angstroem
Tr[quadrupol] -14316.329554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.827570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85125E-03 rms(broyden)= 0.85072E-03
rms(prec ) = 0.10935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
13.0376 11.7516 3.5642 2.2503 2.2503 1.7150 1.7150 1.1542 1.1542 1.1971
1.1971 0.7363 0.7363 0.7975 0.5289 0.5289 0.6727 0.6277 0.6277 0.0401
0.5583 0.4935 0.4009 0.3757 0.1753 0.1724 0.1661 0.1674 0.2028 0.3327
0.3262 0.3200 0.3010 0.2880 0.2880 0.2638 0.2638 0.2360 0.2418 0.2445
0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82476468
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.67231095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63646118
PAW double counting = 61415.70074255 -59794.04255305
entropy T*S EENTRO = 0.00050982
eigenvalues EBANDS = -2565.27490464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36305744 eV
energy without entropy = -417.36356726 energy(sigma->0) = -417.36322738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2996
total energy-change (2. order) :-0.9209829E-04 (-0.2620366E-07)
number of electron 674.0000010 magnetization -0.0024098
augmentation part 200.2197844 magnetization -0.0000791
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.009693 electrons x Angstroem
Tr[quadrupol] -14316.327595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.833794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68158E-03 rms(broyden)= 0.68092E-03
rms(prec ) = 0.83893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
13.0588 11.7657 3.5604 2.3432 2.3432 1.7880 1.7880 1.1447 1.1447 1.2775
1.2775 0.7472 0.7472 0.8167 0.8005 0.0419 0.5213 0.5213 0.6251 0.6251
0.5627 0.5036 0.4088 0.3847 0.1662 0.1674 0.1723 0.1752 0.1878 0.3663
0.3277 0.3232 0.3232 0.2949 0.3004 0.2789 0.2686 0.2360 0.2414 0.2445
0.2499 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81854071
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.69214350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63645702
PAW double counting = 61415.69502584 -59794.03678643
entropy T*S EENTRO = 0.00050736
eigenvalues EBANDS = -2565.24898352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36314954 eV
energy without entropy = -417.36365690 energy(sigma->0) = -417.36331866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3922
total energy-change (2. order) :-0.1440585E-03 (-0.7543326E-07)
number of electron 674.0000010 magnetization -0.0010506
augmentation part 200.2197481 magnetization 0.0006053
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.009566 electrons x Angstroem
Tr[quadrupol] -14316.325661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.794310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55050E-03 rms(broyden)= 0.54969E-03
rms(prec ) = 0.68043E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
13.5807 11.6277 3.6134 2.7582 2.3293 1.8827 1.8827 1.1454 1.1454 1.3607
1.3607 1.0453 0.7562 0.7562 0.8012 0.5319 0.5319 0.6512 0.6512 0.0425
0.5967 0.5496 0.4993 0.4056 0.3774 0.1661 0.1674 0.1725 0.1816 0.1751
0.3312 0.3219 0.3114 0.3114 0.2266 0.2992 0.2903 0.2723 0.2723 0.2397
0.2446 0.2491 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85802476
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.71010104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63639343
PAW double counting = 61415.69570128 -59794.03754404
entropy T*S EENTRO = 0.00050562
eigenvalues EBANDS = -2565.27050659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36329360 eV
energy without entropy = -417.36379922 energy(sigma->0) = -417.36346214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3957
total energy-change (2. order) :-0.1757798E-03 (-0.6833856E-07)
number of electron 674.0000010 magnetization -0.0008583
augmentation part 200.2197129 magnetization 0.0002122
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.009403 electrons x Angstroem
Tr[quadrupol] -14316.324010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.724654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43300E-03 rms(broyden)= 0.43197E-03
rms(prec ) = 0.54591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
13.6057 11.5841 3.7684 3.2068 2.2469 1.8908 1.8908 1.1448 1.1448 1.4239
1.4239 1.0865 0.7626 0.7626 0.8010 0.5461 0.5461 0.6602 0.6602 0.6417
0.0432 0.5466 0.4971 0.4783 0.3980 0.3740 0.1661 0.1674 0.1724 0.1752
0.1809 0.3342 0.3275 0.3224 0.2150 0.3026 0.2899 0.2753 0.2690 0.2604
0.2395 0.2445 0.2511 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92768072
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.72304596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63632286
PAW double counting = 61415.63795573 -59793.97954818
entropy T*S EENTRO = 0.00050725
eigenvalues EBANDS = -2565.32757477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36346938 eV
energy without entropy = -417.36397662 energy(sigma->0) = -417.36363846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3386
total energy-change (2. order) :-0.1268494E-03 (-0.4463620E-07)
number of electron 674.0000010 magnetization 0.0011344
augmentation part 200.2196835 magnetization 0.0019293
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.009362 electrons x Angstroem
Tr[quadrupol] -14316.321950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.693591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21149E-03 rms(broyden)= 0.20935E-03
rms(prec ) = 0.21635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
12.2170 4.6805 4.6805 2.7590 2.0280 1.5534 1.5534 1.2738 0.9536 0.9536
0.9573 0.9573 0.7528 0.7528 0.7288 0.7238 0.6327 0.5978 0.5978 0.0319
0.5026 0.4308 0.4308 0.3820 0.3515 0.1662 0.1678 0.1727 0.1752 0.1822
0.3306 0.3189 0.3041 0.2839 0.2745 0.2249 0.2406 0.2484 0.2471 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95874388
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.71946585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63621902
PAW double counting = 61415.59095888 -59793.93221127
entropy T*S EENTRO = 0.00050548
eigenvalues EBANDS = -2565.36257934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36359623 eV
energy without entropy = -417.36410171 energy(sigma->0) = -417.36376472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3686
total energy-change (2. order) :-0.1396014E-03 (-0.6277481E-07)
number of electron 674.0000010 magnetization -0.0000783
augmentation part 200.2196163 magnetization 0.0000429
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.009187 electrons x Angstroem
Tr[quadrupol] -14316.321122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.625832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13191E-03 rms(broyden)= 0.12849E-03
rms(prec ) = 0.13601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
12.1746 5.1765 5.1765 2.7457 2.0295 1.5735 1.5735 1.3073 0.9845 0.9845
0.9424 0.9424 0.7530 0.7530 0.8077 0.8077 0.0313 0.6251 0.6251 0.6275
0.5129 0.4883 0.4883 0.3947 0.3751 0.1661 0.1678 0.1729 0.1752 0.1820
0.3384 0.3303 0.3178 0.3040 0.2161 0.2831 0.2738 0.2542 0.2407 0.2471
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02650286
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.71408787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63614783
PAW double counting = 61415.55356700 -59793.89450550
entropy T*S EENTRO = 0.00050570
eigenvalues EBANDS = -2565.43609883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36373583 eV
energy without entropy = -417.36424152 energy(sigma->0) = -417.36390439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3487
total energy-change (2. order) :-0.9587142E-04 (-0.5882453E-07)
number of electron 674.0000010 magnetization -0.0003123
augmentation part 200.2196314 magnetization -0.0000484
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.008590 electrons x Angstroem
Tr[quadrupol] -14316.335599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.251948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42651E-03 rms(broyden)= 0.42545E-03
rms(prec ) = 0.61653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
12.1602 5.5580 5.5580 2.8834 2.0652 2.0652 1.5269 1.5269 0.9405 0.9405
1.1099 0.9055 0.9055 0.7525 0.7525 0.7692 0.0274 0.6784 0.6784 0.6149
0.6149 0.4830 0.4393 0.4393 0.3939 0.3683 0.1659 0.1681 0.1732 0.1752
0.1821 0.3344 0.3267 0.3156 0.3042 0.2152 0.2829 0.2738 0.2407 0.2532
0.2477 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40038738
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.70993363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63600093
PAW double counting = 61415.53869646 -59793.87973069
entropy T*S EENTRO = 0.00050730
eigenvalues EBANDS = -2565.81399242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36383170 eV
energy without entropy = -417.36433899 energy(sigma->0) = -417.36400080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3486
total energy-change (2. order) :-0.5621644E-04 (-0.5495759E-07)
number of electron 674.0000010 magnetization -0.0003668
augmentation part 200.2196339 magnetization -0.0001410
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.008734 electrons x Angstroem
Tr[quadrupol] -14316.340343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.125879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12396E-03 rms(broyden)= 0.12026E-03
rms(prec ) = 0.13972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
12.1438 5.8188 5.8188 2.9704 2.1850 2.1850 1.4760 1.4760 1.2182 0.9348
0.9348 0.9286 0.9286 0.7519 0.7519 0.7289 0.7289 0.6544 0.6248 0.6248
0.0216 0.4800 0.4800 0.4390 0.4390 0.3938 0.3640 0.1659 0.1680 0.1752
0.1734 0.1818 0.2140 0.3352 0.3240 0.3109 0.3042 0.2824 0.2735 0.2407
0.2515 0.2483 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52645633
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.69564115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63587607
PAW double counting = 61415.54444644 -59793.88563976
entropy T*S EENTRO = 0.00050535
eigenvalues EBANDS = -2565.95412418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36388791 eV
energy without entropy = -417.36439327 energy(sigma->0) = -417.36405636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2943
total energy-change (2. order) :-0.2513145E-04 (-0.2615875E-07)
number of electron 674.0000010 magnetization -0.0003633
augmentation part 200.2196396 magnetization -0.0001760
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.008862 electrons x Angstroem
Tr[quadrupol] -14316.342223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.074840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26002E-03 rms(broyden)= 0.25829E-03
rms(prec ) = 0.37214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
12.1665 5.9802 5.9802 3.0091 2.4966 1.9760 1.6444 1.6444 1.2853 0.8875
0.8875 1.0660 1.0660 0.7338 0.7338 0.7842 0.7842 0.0171 0.6723 0.6352
0.6352 0.6017 0.4925 0.4630 0.4630 0.3923 0.3804 0.1662 0.1679 0.1733
0.1756 0.1809 0.1872 0.3408 0.3308 0.3265 0.3041 0.2868 0.2835 0.2736
0.2404 0.2462 0.2483 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57749586
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.68777351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63580971
PAW double counting = 61415.55044353 -59793.89174616
entropy T*S EENTRO = 0.00050361
eigenvalues EBANDS = -2566.01287906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36391305 eV
energy without entropy = -417.36441666 energy(sigma->0) = -417.36408092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2195
total energy-change (2. order) :-0.7009650E-05 (-0.1795941E-08)
number of electron 674.0000010 magnetization -0.0003633
augmentation part 200.2196396 magnetization -0.0001760
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.008895 electrons x Angstroem
Tr[quadrupol] -14316.343636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.048582 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60375364
Ewald energy TEWEN = 354440.51359967
-Hartree energ DENC = -404323.69599015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63584719
PAW double counting = 61415.55138349 -59793.89273758
entropy T*S EENTRO = 0.00050469
eigenvalues EBANDS = -2566.03091431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36392006 eV
energy without entropy = -417.36442474 energy(sigma->0) = -417.36408828
--------------------------------------------------------------------------------------------------------
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 -73.9111 2 -73.9012 3 -73.9088 4 -73.9227 5 -73.9085
6 -73.9111 7 -73.9097 8 -73.9059 9 -73.9301 10 -73.9019
11 -73.9133 12 -73.9028 13 -73.9210 14 -73.9194 15 -73.9163
16 -73.9041 17 -74.4279 18 -74.4392 19 -74.4144 20 -74.4238
21 -74.4264 22 -74.4313 23 -74.4188 24 -74.4377 25 -74.4219
26 -74.4240 27 -74.4340 28 -74.4286 29 -74.4382 30 -74.4379
31 -74.4381 32 -74.4281 33 -74.4395 34 -74.4257 35 -74.4484
36 -74.4304 37 -74.4292 38 -74.4156 39 -74.4276 40 -74.4348
41 -74.4174 42 -74.4187 43 -74.4268 44 -74.4167 45 -74.4108
46 -74.4271 47 -74.4611 48 -74.4200 49 -73.9088 50 -73.9149
51 -73.9577 52 -73.9275 53 -74.0514 54 -73.8739 55 -73.9289
56 -73.9223 57 -73.9284 58 -73.9101 59 -73.9168 60 -73.8998
61 -73.9203 62 -73.9533 63 -73.8795 64 -73.9177 65 -40.1405
66 -39.6031 67 -39.7292 68 -40.2454 69 -76.4379 70 -76.6201
71 -76.6080 72 -75.8853 73 -94.9752
E-fermi : -0.2632 XC(G=0): -5.1199 alpha+bet : -5.3839
Fermi energy: -0.2632497396
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1145 1.00000
2 -21.1192 1.00000
3 -20.6026 1.00000
4 -20.2892 1.00000
5 -12.3841 1.00000
6 -9.8583 1.00000
7 -9.4353 1.00000
8 -8.9212 1.00000
9 -8.5011 1.00000
10 -8.0248 1.00000
11 -8.0192 1.00000
12 -8.0181 1.00000
13 -8.0158 1.00000
14 -8.0134 1.00000
15 -8.0079 1.00000
16 -7.4452 1.00000
17 -7.3420 1.00000
18 -7.2436 1.00000
19 -7.0905 1.00000
20 -7.0889 1.00000
21 -7.0830 1.00000
22 -6.9717 1.00000
23 -6.9461 1.00000
24 -6.9438 1.00000
25 -6.9392 1.00000
26 -6.9303 1.00000
27 -6.9260 1.00000
28 -6.9249 1.00000
29 -6.9226 1.00000
30 -6.9152 1.00000
31 -6.7730 1.00000
32 -6.4865 1.00000
33 -6.4830 1.00000
34 -6.4820 1.00000
35 -6.3057 1.00000
36 -6.1868 1.00000
37 -6.1855 1.00000
38 -6.1831 1.00000
39 -6.1787 1.00000
40 -6.1774 1.00000
41 -6.1764 1.00000
42 -6.1737 1.00000
43 -6.1717 1.00000
44 -6.1704 1.00000
45 -6.1689 1.00000
46 -6.1666 1.00000
47 -6.1620 1.00000
48 -6.1595 1.00000
49 -6.1561 1.00000
50 -6.0980 1.00000
51 -6.0798 1.00000
52 -6.0764 1.00000
53 -6.0278 1.00000
54 -6.0196 1.00000
55 -6.0162 1.00000
56 -6.0098 1.00000
57 -6.0069 1.00000
58 -6.0034 1.00000
59 -5.9580 1.00000
60 -5.8378 1.00000
61 -5.8257 1.00000
62 -5.8202 1.00000
63 -5.8183 1.00000
64 -5.8056 1.00000
65 -5.7219 1.00000
66 -5.6967 1.00000
67 -5.6945 1.00000
68 -5.6914 1.00000
69 -5.6844 1.00000
70 -5.6827 1.00000
71 -5.6657 1.00000
72 -5.5928 1.00000
73 -5.3527 1.00000
74 -5.3459 1.00000
75 -5.3429 1.00000
76 -5.3402 1.00000
77 -5.3383 1.00000
78 -5.3301 1.00000
79 -5.2594 1.00000
80 -5.2469 1.00000
81 -5.2338 1.00000
82 -5.1937 1.00000
83 -5.1881 1.00000
84 -5.1808 1.00000
85 -5.1798 1.00000
86 -5.1748 1.00000
87 -5.1705 1.00000
88 -5.1464 1.00000
89 -5.1413 1.00000
90 -5.1398 1.00000
91 -5.1361 1.00000
92 -5.1340 1.00000
93 -5.1291 1.00000
94 -4.7703 1.00000
95 -4.7481 1.00000
96 -4.7430 1.00000
97 -4.7294 1.00000
98 -4.7258 1.00000
99 -4.7205 1.00000
100 -4.7020 1.00000
101 -4.6836 1.00000
102 -4.6795 1.00000
103 -4.6778 1.00000
104 -4.6744 1.00000
105 -4.6694 1.00000
106 -4.6682 1.00000
107 -4.6665 1.00000
108 -4.6642 1.00000
109 -4.6622 1.00000
110 -4.6584 1.00000
111 -4.6438 1.00000
112 -4.6085 1.00000
113 -4.5441 1.00000
114 -4.5413 1.00000
115 -4.5366 1.00000
116 -4.5358 1.00000
117 -4.5321 1.00000
118 -4.5254 1.00000
119 -4.2822 1.00000
120 -4.2578 1.00000
121 -4.2553 1.00000
122 -4.2485 1.00000
123 -4.2463 1.00000
124 -4.2396 1.00000
125 -4.2314 1.00000
126 -4.2296 1.00000
127 -4.2216 1.00000
128 -4.1732 1.00000
129 -4.1674 1.00000
130 -4.1489 1.00000
131 -4.1236 1.00000
132 -4.1041 1.00000
133 -4.1025 1.00000
134 -4.0885 1.00000
135 -4.0851 1.00000
136 -4.0826 1.00000
137 -4.0803 1.00000
138 -3.9589 1.00000
139 -3.9525 1.00000
140 -3.9502 1.00000
141 -3.9466 1.00000
142 -3.9423 1.00000
143 -3.9363 1.00000
144 -3.9272 1.00000
145 -3.9232 1.00000
146 -3.9196 1.00000
147 -3.8148 1.00000
148 -3.8106 1.00000
149 -3.7878 1.00000
150 -3.7204 1.00000
151 -3.7144 1.00000
152 -3.7128 1.00000
153 -3.7071 1.00000
154 -3.6994 1.00000
155 -3.6612 1.00000
156 -3.6242 1.00000
157 -3.6057 1.00000
158 -3.6050 1.00000
159 -3.4850 1.00000
160 -3.4686 1.00000
161 -3.4617 1.00000
162 -3.4561 1.00000
163 -3.4512 1.00000
164 -3.4490 1.00000
165 -3.4317 1.00000
166 -3.3892 1.00000
167 -3.3552 1.00000
168 -3.3547 1.00000
169 -3.3461 1.00000
170 -3.3419 1.00000
171 -3.3372 1.00000
172 -3.3316 1.00000
173 -3.3274 1.00000
174 -3.2957 1.00000
175 -3.2881 1.00000
176 -3.2824 1.00000
177 -3.2710 1.00000
178 -3.2662 1.00000
179 -3.2642 1.00000
180 -3.2631 1.00000
181 -3.2591 1.00000
182 -3.2571 1.00000
183 -3.2556 1.00000
184 -3.2496 1.00000
185 -3.2473 1.00000
186 -3.2453 1.00000
187 -3.2381 1.00000
188 -3.2360 1.00000
189 -3.2321 1.00000
190 -3.2294 1.00000
191 -3.2253 1.00000
192 -3.2203 1.00000
193 -3.2171 1.00000
194 -3.1581 1.00000
195 -3.1298 1.00000
196 -3.1256 1.00000
197 -3.1184 1.00000
198 -3.1141 1.00000
199 -3.1100 1.00000
200 -3.0933 1.00000
201 -3.0689 1.00000
202 -3.0607 1.00000
203 -3.0501 1.00000
204 -3.0436 1.00000
205 -3.0357 1.00000
206 -3.0248 1.00000
207 -2.9956 1.00000
208 -2.9717 1.00000
209 -2.9599 1.00000
210 -2.9531 1.00000
211 -2.9412 1.00000
212 -2.9368 1.00000
213 -2.9257 1.00000
214 -2.9227 1.00000
215 -2.8909 1.00000
216 -2.7983 1.00000
217 -2.5598 1.00000
218 -2.5552 1.00000
219 -2.5470 1.00000
220 -2.5451 1.00000
221 -2.5397 1.00000
222 -2.5364 1.00000
223 -2.4994 1.00000
224 -2.4944 1.00000
225 -2.4885 1.00000
226 -2.4860 1.00000
227 -2.4806 1.00000
228 -2.4772 1.00000
229 -2.4442 1.00000
230 -2.4310 1.00000
231 -2.4242 1.00000
232 -2.4177 1.00000
233 -2.3941 1.00000
234 -2.3567 1.00000
235 -2.3542 1.00000
236 -2.3031 1.00000
237 -2.2862 1.00000
238 -2.2793 1.00000
239 -2.2766 1.00000
240 -2.2741 1.00000
241 -2.2707 1.00000
242 -2.2631 1.00000
243 -2.1970 1.00000
244 -2.1912 1.00000
245 -2.1887 1.00000
246 -2.1799 1.00000
247 -2.1613 1.00000
248 -2.0943 1.00000
249 -1.9159 1.00000
250 -1.9009 1.00000
251 -1.8985 1.00000
252 -1.8866 1.00000
253 -1.8850 1.00000
254 -1.8837 1.00000
255 -1.8542 1.00000
256 -1.8241 1.00000
257 -1.8240 1.00000
258 -1.8168 1.00000
259 -1.8072 1.00000
260 -1.8046 1.00000
261 -1.8021 1.00000
262 -1.8006 1.00000
263 -1.7805 1.00000
264 -1.7761 1.00000
265 -1.7708 1.00000
266 -1.7698 1.00000
267 -1.7684 1.00000
268 -1.7603 1.00000
269 -1.6085 1.00000
270 -1.6036 1.00000
271 -1.5996 1.00000
272 -1.5933 1.00000
273 -1.5857 1.00000
274 -1.5803 1.00000
275 -1.5464 1.00000
276 -1.5354 1.00000
277 -1.5312 1.00000
278 -1.5291 1.00000
279 -1.5201 1.00000
280 -1.5007 1.00000
281 -1.4877 1.00000
282 -1.4806 1.00000
283 -1.4755 1.00000
284 -1.4673 1.00000
285 -1.4621 1.00000
286 -1.4503 1.00000
287 -1.4353 1.00000
288 -1.3420 1.00000
289 -1.3290 1.00000
290 -1.3233 1.00000
291 -1.3186 1.00000
292 -1.3122 1.00000
293 -1.3054 1.00000
294 -1.2968 1.00000
295 -1.2099 1.00000
296 -1.2057 1.00000
297 -1.1994 1.00000
298 -1.0364 1.00000
299 -1.0110 1.00000
300 -1.0016 1.00000
301 -0.8114 1.00000
302 -0.7996 1.00000
303 -0.7982 1.00000
304 -0.7942 1.00000
305 -0.7899 1.00000
306 -0.7889 1.00000
307 -0.7327 1.00000
308 -0.7273 1.00000
309 -0.6651 1.00000
310 -0.6143 1.00000
311 -0.6048 1.00000
312 -0.5988 1.00000
313 -0.5927 1.00000
314 -0.5792 1.00000
315 -0.5376 1.00000
316 -0.4828 1.00000
317 -0.4716 1.00000
318 -0.4390 1.00000
319 -0.3973 1.00050
320 -0.3947 1.00064
321 -0.3913 1.00088
322 -0.2963 0.94538
323 -0.2724 0.65189
324 -0.2397 0.14673
325 -0.2353 0.09896
326 -0.2298 0.05129
327 -0.2276 0.03589
328 -0.2256 0.02290
329 -0.2225 0.00641
330 -0.2179 -0.01265
331 -0.2155 -0.01974
332 -0.2080 -0.03285
333 -0.2068 -0.03387
334 -0.2020 -0.03546
335 -0.1914 -0.03033
336 -0.1609 -0.00686
337 -0.1590 -0.00603
338 -0.1533 -0.00400
339 -0.0278 -0.00000
340 -0.0098 -0.00000
341 0.0047 -0.00000
342 0.0070 -0.00000
343 0.0166 -0.00000
344 0.0199 -0.00000
345 0.0207 -0.00000
346 0.0250 -0.00000
347 0.0327 -0.00000
348 0.0367 -0.00000
349 0.0416 -0.00000
350 0.0430 -0.00000
351 0.0503 -0.00000
352 0.0547 -0.00000
353 0.1462 -0.00000
354 0.3187 -0.00000
355 0.3233 -0.00000
356 0.3269 -0.00000
357 0.3506 -0.00000
358 0.3507 -0.00000
359 0.3531 -0.00000
360 0.4221 -0.00000
361 0.6775 -0.00000
362 0.6989 -0.00000
363 0.7320 -0.00000
364 1.8034 0.00000
365 1.8060 0.00000
366 1.8084 0.00000
367 1.8091 0.00000
368 1.8100 0.00000
369 1.8114 0.00000
370 2.0174 0.00000
371 2.0542 0.00000
372 2.1077 0.00000
373 2.1194 0.00000
374 2.1237 0.00000
375 2.1360 0.00000
376 2.1457 0.00000
377 2.1726 0.00000
378 2.2471 0.00000
379 2.3234 0.00000
380 2.3347 0.00000
381 2.3413 0.00000
382 2.3456 0.00000
383 2.3518 0.00000
384 2.4088 0.00000
385 2.4685 0.00000
386 2.4766 0.00000
387 2.4977 0.00000
388 2.8075 0.00000
389 2.8163 0.00000
390 2.8299 0.00000
391 3.1772 0.00000
392 3.4223 0.00000
393 3.4414 0.00000
394 3.4588 0.00000
395 3.4869 0.00000
396 3.5130 0.00000
397 3.6035 0.00000
398 4.2695 0.00000
399 4.3960 0.00000
400 4.4381 0.00000
401 4.4477 0.00000
402 4.4607 0.00000
403 4.5245 0.00000
404 4.7655 0.00000
405 4.9008 0.00000
406 5.2251 0.00000
407 5.2537 0.00000
408 5.2782 0.00000
409 5.3112 0.00000
410 5.3342 0.00000
411 5.3536 0.00000
412 5.3895 0.00000
413 5.5407 0.00000
414 5.6924 0.00000
415 5.7466 0.00000
416 5.7785 0.00000
417 5.8276 0.00000
418 5.8629 0.00000
419 5.8810 0.00000
420 5.8984 0.00000
421 6.0361 0.00000
422 6.1740 0.00000
423 6.2554 0.00000
424 6.3315 0.00000
425 6.3683 0.00000
426 6.3908 0.00000
427 6.4054 0.00000
428 6.4224 0.00000
429 6.5085 0.00000
430 6.5709 0.00000
431 6.7484 0.00000
432 6.7764 0.00000
433 6.8358 0.00000
434 6.8473 0.00000
435 6.8870 0.00000
436 7.0088 0.00000
437 7.0380 0.00000
438 7.0715 0.00000
439 7.1136 0.00000
440 7.1389 0.00000
441 7.2184 0.00000
442 7.2816 0.00000
443 7.3291 0.00000
444 7.3674 0.00000
445 7.4033 0.00000
446 7.4258 0.00000
447 7.4608 0.00000
448 7.5089 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1145 1.00000
2 -21.1191 1.00000
3 -20.6025 1.00000
4 -20.2892 1.00000
5 -12.3840 1.00000
6 -9.6160 1.00000
7 -9.4341 1.00000
8 -8.9381 1.00000
9 -8.9162 1.00000
10 -8.3237 1.00000
11 -8.3211 1.00000
12 -8.2619 1.00000
13 -7.6308 1.00000
14 -7.4357 1.00000
15 -7.4304 1.00000
16 -7.3363 1.00000
17 -7.3023 1.00000
18 -7.1265 1.00000
19 -7.1060 1.00000
20 -7.0963 1.00000
21 -7.0887 1.00000
22 -7.0662 1.00000
23 -6.9187 1.00000
24 -6.9139 1.00000
25 -6.8616 1.00000
26 -6.7909 1.00000
27 -6.7587 1.00000
28 -6.7559 1.00000
29 -6.7229 1.00000
30 -6.6926 1.00000
31 -6.6903 1.00000
32 -6.5954 1.00000
33 -6.5892 1.00000
34 -6.5640 1.00000
35 -6.4837 1.00000
36 -6.4777 1.00000
37 -6.4696 1.00000
38 -6.3730 1.00000
39 -6.3604 1.00000
40 -6.3578 1.00000
41 -6.3348 1.00000
42 -6.3287 1.00000
43 -6.2567 1.00000
44 -6.2231 1.00000
45 -6.2136 1.00000
46 -6.1875 1.00000
47 -6.1348 1.00000
48 -6.1138 1.00000
49 -6.0631 1.00000
50 -6.0456 1.00000
51 -6.0420 1.00000
52 -6.0190 1.00000
53 -6.0100 1.00000
54 -5.9984 1.00000
55 -5.9936 1.00000
56 -5.9734 1.00000
57 -5.9643 1.00000
58 -5.9562 1.00000
59 -5.9535 1.00000
60 -5.9450 1.00000
61 -5.9391 1.00000
62 -5.9347 1.00000
63 -5.8694 1.00000
64 -5.8634 1.00000
65 -5.8230 1.00000
66 -5.7861 1.00000
67 -5.7806 1.00000
68 -5.7171 1.00000
69 -5.6941 1.00000
70 -5.6670 1.00000
71 -5.6272 1.00000
72 -5.6103 1.00000
73 -5.5996 1.00000
74 -5.5924 1.00000
75 -5.5669 1.00000
76 -5.5295 1.00000
77 -5.5244 1.00000
78 -5.4097 1.00000
79 -5.4021 1.00000
80 -5.2979 1.00000
81 -5.2892 1.00000
82 -5.2312 1.00000
83 -5.2268 1.00000
84 -5.1872 1.00000
85 -5.1693 1.00000
86 -5.1584 1.00000
87 -5.0811 1.00000
88 -5.0765 1.00000
89 -5.0576 1.00000
90 -5.0487 1.00000
91 -5.0187 1.00000
92 -5.0059 1.00000
93 -4.9936 1.00000
94 -4.9747 1.00000
95 -4.9458 1.00000
96 -4.8914 1.00000
97 -4.8837 1.00000
98 -4.8339 1.00000
99 -4.8244 1.00000
100 -4.7865 1.00000
101 -4.7766 1.00000
102 -4.7649 1.00000
103 -4.7535 1.00000
104 -4.7435 1.00000
105 -4.7110 1.00000
106 -4.7055 1.00000
107 -4.6715 1.00000
108 -4.6305 1.00000
109 -4.6240 1.00000
110 -4.5852 1.00000
111 -4.5776 1.00000
112 -4.5629 1.00000
113 -4.5579 1.00000
114 -4.5105 1.00000
115 -4.5063 1.00000
116 -4.4702 1.00000
117 -4.3737 1.00000
118 -4.3689 1.00000
119 -4.3552 1.00000
120 -4.3346 1.00000
121 -4.3232 1.00000
122 -4.2696 1.00000
123 -4.2606 1.00000
124 -4.1840 1.00000
125 -4.1777 1.00000
126 -4.1727 1.00000
127 -4.1593 1.00000
128 -4.1338 1.00000
129 -4.1256 1.00000
130 -4.0839 1.00000
131 -4.0731 1.00000
132 -4.0636 1.00000
133 -4.0591 1.00000
134 -4.0410 1.00000
135 -4.0269 1.00000
136 -3.9947 1.00000
137 -3.9889 1.00000
138 -3.9649 1.00000
139 -3.9609 1.00000
140 -3.9408 1.00000
141 -3.9355 1.00000
142 -3.9054 1.00000
143 -3.8826 1.00000
144 -3.8649 1.00000
145 -3.8283 1.00000
146 -3.7816 1.00000
147 -3.7663 1.00000
148 -3.7624 1.00000
149 -3.7558 1.00000
150 -3.7422 1.00000
151 -3.7266 1.00000
152 -3.7190 1.00000
153 -3.6790 1.00000
154 -3.6701 1.00000
155 -3.6544 1.00000
156 -3.6362 1.00000
157 -3.6252 1.00000
158 -3.6063 1.00000
159 -3.5926 1.00000
160 -3.5603 1.00000
161 -3.5557 1.00000
162 -3.5507 1.00000
163 -3.5417 1.00000
164 -3.5342 1.00000
165 -3.5224 1.00000
166 -3.5029 1.00000
167 -3.4896 1.00000
168 -3.4871 1.00000
169 -3.4466 1.00000
170 -3.4360 1.00000
171 -3.4260 1.00000
172 -3.4122 1.00000
173 -3.4024 1.00000
174 -3.3932 1.00000
175 -3.3777 1.00000
176 -3.3707 1.00000
177 -3.3649 1.00000
178 -3.3467 1.00000
179 -3.3446 1.00000
180 -3.3331 1.00000
181 -3.3020 1.00000
182 -3.2822 1.00000
183 -3.2668 1.00000
184 -3.2447 1.00000
185 -3.2341 1.00000
186 -3.2281 1.00000
187 -3.2183 1.00000
188 -3.2162 1.00000
189 -3.1996 1.00000
190 -3.1914 1.00000
191 -3.1848 1.00000
192 -3.1795 1.00000
193 -3.1712 1.00000
194 -3.1574 1.00000
195 -3.1532 1.00000
196 -3.1347 1.00000
197 -3.1196 1.00000
198 -3.0862 1.00000
199 -3.0802 1.00000
200 -3.0046 1.00000
201 -2.9833 1.00000
202 -2.9611 1.00000
203 -2.9056 1.00000
204 -2.8996 1.00000
205 -2.8928 1.00000
206 -2.8788 1.00000
207 -2.8653 1.00000
208 -2.8453 1.00000
209 -2.7830 1.00000
210 -2.7737 1.00000
211 -2.7649 1.00000
212 -2.7577 1.00000
213 -2.7494 1.00000
214 -2.6280 1.00000
215 -2.6110 1.00000
216 -2.5987 1.00000
217 -2.5945 1.00000
218 -2.5786 1.00000
219 -2.5628 1.00000
220 -2.4864 1.00000
221 -2.4498 1.00000
222 -2.4387 1.00000
223 -2.4355 1.00000
224 -2.4273 1.00000
225 -2.4246 1.00000
226 -2.4189 1.00000
227 -2.4136 1.00000
228 -2.4032 1.00000
229 -2.3950 1.00000
230 -2.3868 1.00000
231 -2.3727 1.00000
232 -2.3599 1.00000
233 -2.3460 1.00000
234 -2.3336 1.00000
235 -2.3177 1.00000
236 -2.3072 1.00000
237 -2.2698 1.00000
238 -2.2297 1.00000
239 -2.2204 1.00000
240 -2.2098 1.00000
241 -2.2026 1.00000
242 -2.1672 1.00000
243 -2.1557 1.00000
244 -2.1427 1.00000
245 -2.0853 1.00000
246 -2.0429 1.00000
247 -2.0188 1.00000
248 -2.0025 1.00000
249 -1.9848 1.00000
250 -1.9700 1.00000
251 -1.9553 1.00000
252 -1.9428 1.00000
253 -1.8656 1.00000
254 -1.8582 1.00000
255 -1.8375 1.00000
256 -1.8178 1.00000
257 -1.7651 1.00000
258 -1.7587 1.00000
259 -1.6790 1.00000
260 -1.6590 1.00000
261 -1.6557 1.00000
262 -1.6332 1.00000
263 -1.6285 1.00000
264 -1.6140 1.00000
265 -1.6130 1.00000
266 -1.5678 1.00000
267 -1.5594 1.00000
268 -1.4859 1.00000
269 -1.4744 1.00000
270 -1.4519 1.00000
271 -1.4463 1.00000
272 -1.4435 1.00000
273 -1.4267 1.00000
274 -1.4000 1.00000
275 -1.3901 1.00000
276 -1.3704 1.00000
277 -1.3659 1.00000
278 -1.3633 1.00000
279 -1.3559 1.00000
280 -1.3492 1.00000
281 -1.3275 1.00000
282 -1.3194 1.00000
283 -1.3097 1.00000
284 -1.2805 1.00000
285 -1.2645 1.00000
286 -1.2446 1.00000
287 -1.2316 1.00000
288 -1.2080 1.00000
289 -1.1991 1.00000
290 -1.1587 1.00000
291 -1.1538 1.00000
292 -1.1148 1.00000
293 -1.0972 1.00000
294 -1.0934 1.00000
295 -1.0899 1.00000
296 -1.0795 1.00000
297 -1.0554 1.00000
298 -0.9355 1.00000
299 -0.9283 1.00000
300 -0.8980 1.00000
301 -0.8840 1.00000
302 -0.8724 1.00000
303 -0.8656 1.00000
304 -0.8468 1.00000
305 -0.8204 1.00000
306 -0.8096 1.00000
307 -0.7655 1.00000
308 -0.7542 1.00000
309 -0.7368 1.00000
310 -0.7033 1.00000
311 -0.6921 1.00000
312 -0.6873 1.00000
313 -0.6812 1.00000
314 -0.6394 1.00000
315 -0.6275 1.00000
316 -0.6213 1.00000
317 -0.5847 1.00000
318 -0.5765 1.00000
319 -0.5655 1.00000
320 -0.5609 1.00000
321 -0.5114 1.00000
322 -0.5037 1.00000
323 -0.4749 1.00000
324 -0.4678 1.00000
325 -0.4537 1.00000
326 -0.4458 1.00000
327 -0.4429 1.00000
328 -0.4273 1.00002
329 -0.4238 1.00003
330 -0.3981 1.00046
331 -0.3900 1.00099
332 -0.3825 1.00191
333 -0.3789 1.00256
334 -0.3735 1.00390
335 -0.3604 1.00955
336 -0.3422 1.02404
337 -0.2754 0.69949
338 -0.2562 0.38260
339 -0.2509 0.29782
340 -0.2425 0.17958
341 -0.1991 -0.03499
342 -0.1933 -0.03182
343 -0.1857 -0.02536
344 -0.1811 -0.02113
345 -0.1745 -0.01537
346 -0.1682 -0.01089
347 -0.1469 -0.00243
348 -0.1425 -0.00168
349 -0.0196 -0.00000
350 0.0025 -0.00000
351 0.0150 -0.00000
352 0.0417 -0.00000
353 0.0449 -0.00000
354 0.0712 -0.00000
355 0.0806 -0.00000
356 0.0874 -0.00000
357 0.2829 -0.00000
358 0.3939 -0.00000
359 0.4166 -0.00000
360 0.4173 -0.00000
361 0.5205 -0.00000
362 0.5433 -0.00000
363 0.5973 -0.00000
364 0.6021 -0.00000
365 0.6598 -0.00000
366 1.2280 0.00000
367 1.3488 0.00000
368 1.3588 0.00000
369 1.4405 0.00000
370 1.5267 0.00000
371 1.6237 0.00000
372 1.6537 0.00000
373 1.7237 0.00000
374 1.7262 0.00000
375 1.8316 0.00000
376 1.8817 0.00000
377 2.0427 0.00000
378 2.0645 0.00000
379 2.2226 0.00000
380 2.2447 0.00000
381 2.6569 0.00000
382 2.6965 0.00000
383 2.7354 0.00000
384 2.7718 0.00000
385 2.9184 0.00000
386 2.9983 0.00000
387 3.2121 0.00000
388 3.2690 0.00000
389 3.2750 0.00000
390 3.3191 0.00000
391 3.4213 0.00000
392 3.7394 0.00000
393 3.7546 0.00000
394 3.8975 0.00000
395 3.9747 0.00000
396 4.0215 0.00000
397 4.0557 0.00000
398 4.0626 0.00000
399 4.1983 0.00000
400 4.2135 0.00000
401 4.6540 0.00000
402 4.9838 0.00000
403 5.0039 0.00000
404 5.0179 0.00000
405 5.1661 0.00000
406 5.1931 0.00000
407 5.3040 0.00000
408 5.3658 0.00000
409 5.4038 0.00000
410 5.4359 0.00000
411 5.4587 0.00000
412 5.5111 0.00000
413 5.6574 0.00000
414 5.7052 0.00000
415 5.7489 0.00000
416 5.8272 0.00000
417 5.8675 0.00000
418 5.8885 0.00000
419 5.9237 0.00000
420 5.9273 0.00000
421 5.9369 0.00000
422 5.9460 0.00000
423 5.9544 0.00000
424 6.0289 0.00000
425 6.0371 0.00000
426 6.0829 0.00000
427 6.2420 0.00000
428 6.2983 0.00000
429 6.3745 0.00000
430 6.4528 0.00000
431 6.5430 0.00000
432 6.5742 0.00000
433 6.6557 0.00000
434 6.6821 0.00000
435 6.6932 0.00000
436 6.7220 0.00000
437 6.7450 0.00000
438 6.7729 0.00000
439 6.8083 0.00000
440 6.8607 0.00000
441 6.8934 0.00000
442 6.9412 0.00000
443 6.9811 0.00000
444 7.0120 0.00000
445 7.0459 0.00000
446 7.1503 0.00000
447 7.2486 0.00000
448 7.3271 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1145 1.00000
2 -21.1192 1.00000
3 -20.6025 1.00000
4 -20.2892 1.00000
5 -12.3840 1.00000
6 -9.6158 1.00000
7 -9.4340 1.00000
8 -8.9346 1.00000
9 -8.9193 1.00000
10 -8.3249 1.00000
11 -8.3209 1.00000
12 -8.2619 1.00000
13 -7.6301 1.00000
14 -7.4356 1.00000
15 -7.4319 1.00000
16 -7.3362 1.00000
17 -7.2990 1.00000
18 -7.1234 1.00000
19 -7.1057 1.00000
20 -7.0996 1.00000
21 -7.0915 1.00000
22 -7.0657 1.00000
23 -6.9187 1.00000
24 -6.9165 1.00000
25 -6.8616 1.00000
26 -6.7821 1.00000
27 -6.7604 1.00000
28 -6.7569 1.00000
29 -6.7225 1.00000
30 -6.6930 1.00000
31 -6.6911 1.00000
32 -6.6032 1.00000
33 -6.5856 1.00000
34 -6.5595 1.00000
35 -6.4808 1.00000
36 -6.4769 1.00000
37 -6.4703 1.00000
38 -6.3711 1.00000
39 -6.3609 1.00000
40 -6.3574 1.00000
41 -6.3331 1.00000
42 -6.3272 1.00000
43 -6.2423 1.00000
44 -6.2171 1.00000
45 -6.2066 1.00000
46 -6.1827 1.00000
47 -6.1660 1.00000
48 -6.1164 1.00000
49 -6.0805 1.00000
50 -6.0475 1.00000
51 -6.0453 1.00000
52 -6.0211 1.00000
53 -6.0102 1.00000
54 -5.9969 1.00000
55 -5.9852 1.00000
56 -5.9733 1.00000
57 -5.9683 1.00000
58 -5.9588 1.00000
59 -5.9515 1.00000
60 -5.9469 1.00000
61 -5.9398 1.00000
62 -5.9350 1.00000
63 -5.8881 1.00000
64 -5.8633 1.00000
65 -5.8192 1.00000
66 -5.7868 1.00000
67 -5.7706 1.00000
68 -5.7229 1.00000
69 -5.6970 1.00000
70 -5.6655 1.00000
71 -5.6212 1.00000
72 -5.6081 1.00000
73 -5.6007 1.00000
74 -5.5919 1.00000
75 -5.5656 1.00000
76 -5.5267 1.00000
77 -5.5234 1.00000
78 -5.4106 1.00000
79 -5.4010 1.00000
80 -5.2942 1.00000
81 -5.2857 1.00000
82 -5.2273 1.00000
83 -5.2234 1.00000
84 -5.1858 1.00000
85 -5.1776 1.00000
86 -5.1544 1.00000
87 -5.0816 1.00000
88 -5.0779 1.00000
89 -5.0536 1.00000
90 -5.0483 1.00000
91 -5.0121 1.00000
92 -5.0059 1.00000
93 -4.9910 1.00000
94 -4.9809 1.00000
95 -4.9466 1.00000
96 -4.8896 1.00000
97 -4.8817 1.00000
98 -4.8333 1.00000
99 -4.8224 1.00000
100 -4.7857 1.00000
101 -4.7798 1.00000
102 -4.7645 1.00000
103 -4.7513 1.00000
104 -4.7448 1.00000
105 -4.7125 1.00000
106 -4.7036 1.00000
107 -4.6648 1.00000
108 -4.6348 1.00000
109 -4.6215 1.00000
110 -4.5926 1.00000
111 -4.5848 1.00000
112 -4.5585 1.00000
113 -4.5474 1.00000
114 -4.5093 1.00000
115 -4.5052 1.00000
116 -4.4702 1.00000
117 -4.3783 1.00000
118 -4.3703 1.00000
119 -4.3601 1.00000
120 -4.3347 1.00000
121 -4.3287 1.00000
122 -4.2704 1.00000
123 -4.2568 1.00000
124 -4.1836 1.00000
125 -4.1778 1.00000
126 -4.1727 1.00000
127 -4.1605 1.00000
128 -4.1440 1.00000
129 -4.1327 1.00000
130 -4.0908 1.00000
131 -4.0800 1.00000
132 -4.0599 1.00000
133 -4.0574 1.00000
134 -4.0447 1.00000
135 -4.0180 1.00000
136 -3.9932 1.00000
137 -3.9862 1.00000
138 -3.9663 1.00000
139 -3.9562 1.00000
140 -3.9427 1.00000
141 -3.9326 1.00000
142 -3.9058 1.00000
143 -3.8854 1.00000
144 -3.8603 1.00000
145 -3.8158 1.00000
146 -3.7819 1.00000
147 -3.7699 1.00000
148 -3.7586 1.00000
149 -3.7574 1.00000
150 -3.7431 1.00000
151 -3.7324 1.00000
152 -3.7207 1.00000
153 -3.6877 1.00000
154 -3.6706 1.00000
155 -3.6520 1.00000
156 -3.6347 1.00000
157 -3.6245 1.00000
158 -3.6083 1.00000
159 -3.5903 1.00000
160 -3.5567 1.00000
161 -3.5511 1.00000
162 -3.5458 1.00000
163 -3.5373 1.00000
164 -3.5315 1.00000
165 -3.5211 1.00000
166 -3.5011 1.00000
167 -3.4874 1.00000
168 -3.4796 1.00000
169 -3.4425 1.00000
170 -3.4357 1.00000
171 -3.4224 1.00000
172 -3.4135 1.00000
173 -3.3978 1.00000
174 -3.3858 1.00000
175 -3.3826 1.00000
176 -3.3649 1.00000
177 -3.3531 1.00000
178 -3.3446 1.00000
179 -3.3407 1.00000
180 -3.3352 1.00000
181 -3.3037 1.00000
182 -3.2770 1.00000
183 -3.2633 1.00000
184 -3.2495 1.00000
185 -3.2432 1.00000
186 -3.2290 1.00000
187 -3.2238 1.00000
188 -3.2118 1.00000
189 -3.2031 1.00000
190 -3.1964 1.00000
191 -3.1909 1.00000
192 -3.1837 1.00000
193 -3.1770 1.00000
194 -3.1650 1.00000
195 -3.1555 1.00000
196 -3.1393 1.00000
197 -3.1145 1.00000
198 -3.0974 1.00000
199 -3.0863 1.00000
200 -3.0060 1.00000
201 -2.9856 1.00000
202 -2.9588 1.00000
203 -2.9060 1.00000
204 -2.8981 1.00000
205 -2.8933 1.00000
206 -2.8746 1.00000
207 -2.8665 1.00000
208 -2.8397 1.00000
209 -2.7829 1.00000
210 -2.7731 1.00000
211 -2.7659 1.00000
212 -2.7556 1.00000
213 -2.7371 1.00000
214 -2.6265 1.00000
215 -2.6099 1.00000
216 -2.6006 1.00000
217 -2.5939 1.00000
218 -2.5844 1.00000
219 -2.5635 1.00000
220 -2.4926 1.00000
221 -2.4563 1.00000
222 -2.4416 1.00000
223 -2.4328 1.00000
224 -2.4300 1.00000
225 -2.4225 1.00000
226 -2.4191 1.00000
227 -2.4126 1.00000
228 -2.4079 1.00000
229 -2.4003 1.00000
230 -2.3872 1.00000
231 -2.3692 1.00000
232 -2.3551 1.00000
233 -2.3453 1.00000
234 -2.3289 1.00000
235 -2.3185 1.00000
236 -2.3051 1.00000
237 -2.2948 1.00000
238 -2.2266 1.00000
239 -2.2186 1.00000
240 -2.2107 1.00000
241 -2.2038 1.00000
242 -2.1664 1.00000
243 -2.1573 1.00000
244 -2.1375 1.00000
245 -2.0652 1.00000
246 -2.0420 1.00000
247 -2.0207 1.00000
248 -2.0028 1.00000
249 -1.9884 1.00000
250 -1.9764 1.00000
251 -1.9535 1.00000
252 -1.9424 1.00000
253 -1.8693 1.00000
254 -1.8552 1.00000
255 -1.8398 1.00000
256 -1.8273 1.00000
257 -1.7654 1.00000
258 -1.7589 1.00000
259 -1.6790 1.00000
260 -1.6573 1.00000
261 -1.6540 1.00000
262 -1.6335 1.00000
263 -1.6270 1.00000
264 -1.6171 1.00000
265 -1.6130 1.00000
266 -1.5662 1.00000
267 -1.5560 1.00000
268 -1.4902 1.00000
269 -1.4688 1.00000
270 -1.4514 1.00000
271 -1.4493 1.00000
272 -1.4356 1.00000
273 -1.4205 1.00000
274 -1.4024 1.00000
275 -1.3912 1.00000
276 -1.3731 1.00000
277 -1.3660 1.00000
278 -1.3615 1.00000
279 -1.3577 1.00000
280 -1.3466 1.00000
281 -1.3299 1.00000
282 -1.3191 1.00000
283 -1.3032 1.00000
284 -1.2866 1.00000
285 -1.2635 1.00000
286 -1.2469 1.00000
287 -1.2330 1.00000
288 -1.2117 1.00000
289 -1.2043 1.00000
290 -1.1603 1.00000
291 -1.1539 1.00000
292 -1.1171 1.00000
293 -1.0999 1.00000
294 -1.0942 1.00000
295 -1.0856 1.00000
296 -1.0803 1.00000
297 -1.0490 1.00000
298 -0.9354 1.00000
299 -0.9307 1.00000
300 -0.9006 1.00000
301 -0.8824 1.00000
302 -0.8741 1.00000
303 -0.8678 1.00000
304 -0.8237 1.00000
305 -0.8209 1.00000
306 -0.8133 1.00000
307 -0.7637 1.00000
308 -0.7539 1.00000
309 -0.7394 1.00000
310 -0.7100 1.00000
311 -0.6939 1.00000
312 -0.6896 1.00000
313 -0.6707 1.00000
314 -0.6388 1.00000
315 -0.6269 1.00000
316 -0.6219 1.00000
317 -0.5845 1.00000
318 -0.5751 1.00000
319 -0.5704 1.00000
320 -0.5531 1.00000
321 -0.5138 1.00000
322 -0.5058 1.00000
323 -0.4776 1.00000
324 -0.4668 1.00000
325 -0.4516 1.00000
326 -0.4459 1.00000
327 -0.4416 1.00000
328 -0.4285 1.00002
329 -0.4225 1.00003
330 -0.3991 1.00042
331 -0.3883 1.00115
332 -0.3844 1.00162
333 -0.3795 1.00245
334 -0.3760 1.00322
335 -0.3668 1.00633
336 -0.3415 1.02465
337 -0.2821 0.79473
338 -0.2596 0.43860
339 -0.2528 0.32701
340 -0.2425 0.18042
341 -0.2004 -0.03531
342 -0.1949 -0.03294
343 -0.1843 -0.02407
344 -0.1826 -0.02249
345 -0.1770 -0.01750
346 -0.1738 -0.01486
347 -0.1470 -0.00244
348 -0.1427 -0.00171
349 -0.0304 -0.00000
350 0.0128 -0.00000
351 0.0164 -0.00000
352 0.0441 -0.00000
353 0.0505 -0.00000
354 0.0771 -0.00000
355 0.0817 -0.00000
356 0.0886 -0.00000
357 0.2869 -0.00000
358 0.3946 -0.00000
359 0.4163 -0.00000
360 0.4178 -0.00000
361 0.5070 -0.00000
362 0.5517 -0.00000
363 0.5937 -0.00000
364 0.6089 -0.00000
365 0.6717 -0.00000
366 1.2295 0.00000
367 1.3493 0.00000
368 1.3581 0.00000
369 1.4467 0.00000
370 1.5167 0.00000
371 1.6138 0.00000
372 1.6678 0.00000
373 1.7242 0.00000
374 1.7255 0.00000
375 1.8173 0.00000
376 1.8943 0.00000
377 2.0477 0.00000
378 2.0580 0.00000
379 2.2235 0.00000
380 2.2422 0.00000
381 2.6603 0.00000
382 2.6911 0.00000
383 2.7395 0.00000
384 2.7535 0.00000
385 2.9487 0.00000
386 3.0042 0.00000
387 3.1758 0.00000
388 3.2686 0.00000
389 3.2729 0.00000
390 3.3322 0.00000
391 3.4281 0.00000
392 3.6985 0.00000
393 3.7955 0.00000
394 3.9056 0.00000
395 3.9515 0.00000
396 4.0187 0.00000
397 4.0560 0.00000
398 4.0881 0.00000
399 4.1893 0.00000
400 4.2200 0.00000
401 4.6851 0.00000
402 4.9587 0.00000
403 4.9954 0.00000
404 5.0082 0.00000
405 5.1555 0.00000
406 5.2084 0.00000
407 5.2932 0.00000
408 5.3622 0.00000
409 5.4027 0.00000
410 5.4134 0.00000
411 5.4456 0.00000
412 5.5164 0.00000
413 5.6597 0.00000
414 5.6940 0.00000
415 5.7505 0.00000
416 5.8352 0.00000
417 5.8679 0.00000
418 5.9018 0.00000
419 5.9175 0.00000
420 5.9350 0.00000
421 5.9400 0.00000
422 5.9524 0.00000
423 5.9877 0.00000
424 6.0184 0.00000
425 6.0543 0.00000
426 6.1406 0.00000
427 6.1934 0.00000
428 6.2951 0.00000
429 6.4130 0.00000
430 6.4591 0.00000
431 6.4817 0.00000
432 6.5347 0.00000
433 6.6318 0.00000
434 6.6847 0.00000
435 6.7096 0.00000
436 6.7239 0.00000
437 6.7542 0.00000
438 6.7792 0.00000
439 6.8093 0.00000
440 6.8693 0.00000
441 6.9059 0.00000
442 6.9722 0.00000
443 7.0044 0.00000
444 7.0441 0.00000
445 7.1009 0.00000
446 7.1450 0.00000
447 7.2366 0.00000
448 7.2659 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1145 1.00000
2 -21.1191 1.00000
3 -20.6025 1.00000
4 -20.2891 1.00000
5 -12.3840 1.00000
6 -9.6165 1.00000
7 -9.4339 1.00000
8 -8.9415 1.00000
9 -8.9127 1.00000
10 -8.3231 1.00000
11 -8.3209 1.00000
12 -8.2619 1.00000
13 -7.6316 1.00000
14 -7.4338 1.00000
15 -7.4299 1.00000
16 -7.3299 1.00000
17 -7.3054 1.00000
18 -7.1238 1.00000
19 -7.1063 1.00000
20 -7.1025 1.00000
21 -7.0992 1.00000
22 -7.0680 1.00000
23 -6.9187 1.00000
24 -6.9122 1.00000
25 -6.8613 1.00000
26 -6.7847 1.00000
27 -6.7592 1.00000
28 -6.7573 1.00000
29 -6.7193 1.00000
30 -6.6902 1.00000
31 -6.6893 1.00000
32 -6.6010 1.00000
33 -6.5898 1.00000
34 -6.5610 1.00000
35 -6.4853 1.00000
36 -6.4751 1.00000
37 -6.4710 1.00000
38 -6.3721 1.00000
39 -6.3600 1.00000
40 -6.3581 1.00000
41 -6.3342 1.00000
42 -6.3301 1.00000
43 -6.2436 1.00000
44 -6.2226 1.00000
45 -6.2108 1.00000
46 -6.1900 1.00000
47 -6.1603 1.00000
48 -6.1129 1.00000
49 -6.0771 1.00000
50 -6.0411 1.00000
51 -6.0359 1.00000
52 -6.0164 1.00000
53 -6.0079 1.00000
54 -5.9972 1.00000
55 -5.9822 1.00000
56 -5.9755 1.00000
57 -5.9663 1.00000
58 -5.9555 1.00000
59 -5.9546 1.00000
60 -5.9450 1.00000
61 -5.9386 1.00000
62 -5.9346 1.00000
63 -5.8830 1.00000
64 -5.8622 1.00000
65 -5.8125 1.00000
66 -5.7849 1.00000
67 -5.7673 1.00000
68 -5.7289 1.00000
69 -5.6945 1.00000
70 -5.6695 1.00000
71 -5.6225 1.00000
72 -5.6089 1.00000
73 -5.5973 1.00000
74 -5.5925 1.00000
75 -5.5620 1.00000
76 -5.5336 1.00000
77 -5.5255 1.00000
78 -5.4067 1.00000
79 -5.3971 1.00000
80 -5.2955 1.00000
81 -5.2852 1.00000
82 -5.2324 1.00000
83 -5.2284 1.00000
84 -5.1812 1.00000
85 -5.1772 1.00000
86 -5.1593 1.00000
87 -5.0813 1.00000
88 -5.0716 1.00000
89 -5.0591 1.00000
90 -5.0523 1.00000
91 -5.0182 1.00000
92 -5.0111 1.00000
93 -4.9834 1.00000
94 -4.9798 1.00000
95 -4.9530 1.00000
96 -4.8916 1.00000
97 -4.8842 1.00000
98 -4.8318 1.00000
99 -4.8237 1.00000
100 -4.7872 1.00000
101 -4.7753 1.00000
102 -4.7612 1.00000
103 -4.7470 1.00000
104 -4.7446 1.00000
105 -4.7187 1.00000
106 -4.7110 1.00000
107 -4.6514 1.00000
108 -4.6303 1.00000
109 -4.6234 1.00000
110 -4.6023 1.00000
111 -4.5935 1.00000
112 -4.5571 1.00000
113 -4.5477 1.00000
114 -4.5113 1.00000
115 -4.5101 1.00000
116 -4.4678 1.00000
117 -4.3852 1.00000
118 -4.3743 1.00000
119 -4.3717 1.00000
120 -4.3278 1.00000
121 -4.3219 1.00000
122 -4.2578 1.00000
123 -4.2405 1.00000
124 -4.1876 1.00000
125 -4.1701 1.00000
126 -4.1677 1.00000
127 -4.1517 1.00000
128 -4.1339 1.00000
129 -4.1287 1.00000
130 -4.0833 1.00000
131 -4.0639 1.00000
132 -4.0592 1.00000
133 -4.0519 1.00000
134 -4.0412 1.00000
135 -4.0062 1.00000
136 -3.9992 1.00000
137 -3.9895 1.00000
138 -3.9749 1.00000
139 -3.9673 1.00000
140 -3.9541 1.00000
141 -3.9450 1.00000
142 -3.9049 1.00000
143 -3.8837 1.00000
144 -3.8708 1.00000
145 -3.8121 1.00000
146 -3.7746 1.00000
147 -3.7683 1.00000
148 -3.7551 1.00000
149 -3.7505 1.00000
150 -3.7416 1.00000
151 -3.7270 1.00000
152 -3.7182 1.00000
153 -3.6735 1.00000
154 -3.6693 1.00000
155 -3.6557 1.00000
156 -3.6440 1.00000
157 -3.6332 1.00000
158 -3.6016 1.00000
159 -3.5925 1.00000
160 -3.5714 1.00000
161 -3.5677 1.00000
162 -3.5585 1.00000
163 -3.5483 1.00000
164 -3.5419 1.00000
165 -3.5316 1.00000
166 -3.5196 1.00000
167 -3.5055 1.00000
168 -3.4889 1.00000
169 -3.4581 1.00000
170 -3.4454 1.00000
171 -3.4230 1.00000
172 -3.4168 1.00000
173 -3.4121 1.00000
174 -3.3973 1.00000
175 -3.3916 1.00000
176 -3.3836 1.00000
177 -3.3717 1.00000
178 -3.3524 1.00000
179 -3.3474 1.00000
180 -3.3291 1.00000
181 -3.2913 1.00000
182 -3.2828 1.00000
183 -3.2706 1.00000
184 -3.2449 1.00000
185 -3.2289 1.00000
186 -3.2269 1.00000
187 -3.2199 1.00000
188 -3.1994 1.00000
189 -3.1941 1.00000
190 -3.1872 1.00000
191 -3.1726 1.00000
192 -3.1626 1.00000
193 -3.1595 1.00000
194 -3.1545 1.00000
195 -3.1501 1.00000
196 -3.1287 1.00000
197 -3.1014 1.00000
198 -3.0905 1.00000
199 -3.0826 1.00000
200 -2.9903 1.00000
201 -2.9884 1.00000
202 -2.9717 1.00000
203 -2.9058 1.00000
204 -2.8977 1.00000
205 -2.8907 1.00000
206 -2.8747 1.00000
207 -2.8700 1.00000
208 -2.8441 1.00000
209 -2.7835 1.00000
210 -2.7734 1.00000
211 -2.7688 1.00000
212 -2.7609 1.00000
213 -2.7437 1.00000
214 -2.6258 1.00000
215 -2.6100 1.00000
216 -2.5991 1.00000
217 -2.5965 1.00000
218 -2.5857 1.00000
219 -2.5477 1.00000
220 -2.4999 1.00000
221 -2.4509 1.00000
222 -2.4410 1.00000
223 -2.4340 1.00000
224 -2.4288 1.00000
225 -2.4249 1.00000
226 -2.4207 1.00000
227 -2.4153 1.00000
228 -2.4038 1.00000
229 -2.3981 1.00000
230 -2.3931 1.00000
231 -2.3645 1.00000
232 -2.3599 1.00000
233 -2.3489 1.00000
234 -2.3159 1.00000
235 -2.3104 1.00000
236 -2.3012 1.00000
237 -2.2918 1.00000
238 -2.2294 1.00000
239 -2.2207 1.00000
240 -2.2087 1.00000
241 -2.2060 1.00000
242 -2.1664 1.00000
243 -2.1507 1.00000
244 -2.1352 1.00000
245 -2.0695 1.00000
246 -2.0493 1.00000
247 -2.0190 1.00000
248 -2.0108 1.00000
249 -1.9702 1.00000
250 -1.9670 1.00000
251 -1.9593 1.00000
252 -1.9418 1.00000
253 -1.8626 1.00000
254 -1.8605 1.00000
255 -1.8406 1.00000
256 -1.8244 1.00000
257 -1.7601 1.00000
258 -1.7577 1.00000
259 -1.6732 1.00000
260 -1.6690 1.00000
261 -1.6631 1.00000
262 -1.6350 1.00000
263 -1.6276 1.00000
264 -1.6135 1.00000
265 -1.6093 1.00000
266 -1.5665 1.00000
267 -1.5580 1.00000
268 -1.4852 1.00000
269 -1.4687 1.00000
270 -1.4571 1.00000
271 -1.4478 1.00000
272 -1.4461 1.00000
273 -1.4359 1.00000
274 -1.3969 1.00000
275 -1.3904 1.00000
276 -1.3753 1.00000
277 -1.3670 1.00000
278 -1.3614 1.00000
279 -1.3574 1.00000
280 -1.3471 1.00000
281 -1.3282 1.00000
282 -1.3144 1.00000
283 -1.3072 1.00000
284 -1.2848 1.00000
285 -1.2626 1.00000
286 -1.2484 1.00000
287 -1.2328 1.00000
288 -1.2109 1.00000
289 -1.1866 1.00000
290 -1.1573 1.00000
291 -1.1522 1.00000
292 -1.1124 1.00000
293 -1.1001 1.00000
294 -1.0920 1.00000
295 -1.0873 1.00000
296 -1.0801 1.00000
297 -1.0626 1.00000
298 -0.9341 1.00000
299 -0.9296 1.00000
300 -0.9025 1.00000
301 -0.8854 1.00000
302 -0.8745 1.00000
303 -0.8708 1.00000
304 -0.8389 1.00000
305 -0.8243 1.00000
306 -0.8075 1.00000
307 -0.7678 1.00000
308 -0.7557 1.00000
309 -0.7345 1.00000
310 -0.7116 1.00000
311 -0.6914 1.00000
312 -0.6888 1.00000
313 -0.6710 1.00000
314 -0.6401 1.00000
315 -0.6260 1.00000
316 -0.6212 1.00000
317 -0.5816 1.00000
318 -0.5747 1.00000
319 -0.5680 1.00000
320 -0.5601 1.00000
321 -0.5138 1.00000
322 -0.5083 1.00000
323 -0.4741 1.00000
324 -0.4724 1.00000
325 -0.4548 1.00000
326 -0.4512 1.00000
327 -0.4439 1.00000
328 -0.4322 1.00001
329 -0.4224 1.00003
330 -0.3939 1.00069
331 -0.3900 1.00099
332 -0.3809 1.00217
333 -0.3781 1.00273
334 -0.3638 1.00773
335 -0.3590 1.01042
336 -0.3327 1.03214
337 -0.2639 0.51109
338 -0.2504 0.28952
339 -0.2411 0.16325
340 -0.2379 0.12568
341 -0.1973 -0.03425
342 -0.1872 -0.02670
343 -0.1800 -0.02009
344 -0.1773 -0.01774
345 -0.1722 -0.01361
346 -0.1661 -0.00959
347 -0.1461 -0.00226
348 -0.1428 -0.00172
349 -0.0158 -0.00000
350 0.0056 -0.00000
351 0.0154 -0.00000
352 0.0337 -0.00000
353 0.0384 -0.00000
354 0.0670 -0.00000
355 0.0723 -0.00000
356 0.0866 -0.00000
357 0.2824 -0.00000
358 0.3996 -0.00000
359 0.4155 -0.00000
360 0.4169 -0.00000
361 0.5029 -0.00000
362 0.5453 -0.00000
363 0.5948 -0.00000
364 0.6054 -0.00000
365 0.6663 -0.00000
366 1.2227 0.00000
367 1.3532 0.00000
368 1.3630 0.00000
369 1.4379 0.00000
370 1.5065 0.00000
371 1.6147 0.00000
372 1.6658 0.00000
373 1.7224 0.00000
374 1.7266 0.00000
375 1.8240 0.00000
376 1.9095 0.00000
377 2.0444 0.00000
378 2.0513 0.00000
379 2.2268 0.00000
380 2.2362 0.00000
381 2.6468 0.00000
382 2.7116 0.00000
383 2.7343 0.00000
384 2.7587 0.00000
385 2.9122 0.00000
386 2.9872 0.00000
387 3.2413 0.00000
388 3.2722 0.00000
389 3.2881 0.00000
390 3.3061 0.00000
391 3.3728 0.00000
392 3.7477 0.00000
393 3.7760 0.00000
394 3.9021 0.00000
395 3.9385 0.00000
396 3.9986 0.00000
397 4.0444 0.00000
398 4.0582 0.00000
399 4.1983 0.00000
400 4.2279 0.00000
401 4.7144 0.00000
402 4.9606 0.00000
403 5.0015 0.00000
404 5.0098 0.00000
405 5.1760 0.00000
406 5.1973 0.00000
407 5.3298 0.00000
408 5.3645 0.00000
409 5.4042 0.00000
410 5.4104 0.00000
411 5.4598 0.00000
412 5.5567 0.00000
413 5.6664 0.00000
414 5.6976 0.00000
415 5.7251 0.00000
416 5.7828 0.00000
417 5.8659 0.00000
418 5.8970 0.00000
419 5.9306 0.00000
420 5.9341 0.00000
421 5.9372 0.00000
422 5.9553 0.00000
423 5.9694 0.00000
424 6.0087 0.00000
425 6.0491 0.00000
426 6.0950 0.00000
427 6.1968 0.00000
428 6.2541 0.00000
429 6.4083 0.00000
430 6.4746 0.00000
431 6.5411 0.00000
432 6.5739 0.00000
433 6.6453 0.00000
434 6.6854 0.00000
435 6.7070 0.00000
436 6.7270 0.00000
437 6.7420 0.00000
438 6.7824 0.00000
439 6.8125 0.00000
440 6.8757 0.00000
441 6.8852 0.00000
442 6.9007 0.00000
443 6.9681 0.00000
444 6.9948 0.00000
445 7.0580 0.00000
446 7.1684 0.00000
447 7.2659 0.00000
448 7.3464 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1145 1.00000
2 -21.1192 1.00000
3 -20.6026 1.00000
4 -20.2892 1.00000
5 -12.3840 1.00000
6 -9.4396 1.00000
7 -9.1553 1.00000
8 -9.1471 1.00000
9 -9.1404 1.00000
10 -8.9199 1.00000
11 -7.8391 1.00000
12 -7.8120 1.00000
13 -7.8062 1.00000
14 -7.4535 1.00000
15 -7.4491 1.00000
16 -7.4465 1.00000
17 -7.2901 1.00000
18 -6.9908 1.00000
19 -6.9823 1.00000
20 -6.9779 1.00000
21 -6.9702 1.00000
22 -6.9670 1.00000
23 -6.9652 1.00000
24 -6.7948 1.00000
25 -6.7244 1.00000
26 -6.6914 1.00000
27 -6.6860 1.00000
28 -6.6811 1.00000
29 -6.6771 1.00000
30 -6.6744 1.00000
31 -6.6219 1.00000
32 -6.6169 1.00000
33 -6.6119 1.00000
34 -6.6111 1.00000
35 -6.6061 1.00000
36 -6.6029 1.00000
37 -6.4951 1.00000
38 -6.4747 1.00000
39 -6.4672 1.00000
40 -6.4642 1.00000
41 -6.4580 1.00000
42 -6.4544 1.00000
43 -6.4147 1.00000
44 -6.4126 1.00000
45 -6.4046 1.00000
46 -6.1851 1.00000
47 -6.1708 1.00000
48 -6.1686 1.00000
49 -6.1656 1.00000
50 -6.1615 1.00000
51 -6.1593 1.00000
52 -6.0963 1.00000
53 -6.0474 1.00000
54 -6.0391 1.00000
55 -6.0354 1.00000
56 -5.9769 1.00000
57 -5.9754 1.00000
58 -5.9689 1.00000
59 -5.9668 1.00000
60 -5.9656 1.00000
61 -5.8715 1.00000
62 -5.6939 1.00000
63 -5.6875 1.00000
64 -5.6842 1.00000
65 -5.6727 1.00000
66 -5.6692 1.00000
67 -5.6665 1.00000
68 -5.6642 1.00000
69 -5.6566 1.00000
70 -5.6487 1.00000
71 -5.6367 1.00000
72 -5.6233 1.00000
73 -5.6121 1.00000
74 -5.5694 1.00000
75 -5.5350 1.00000
76 -5.5274 1.00000
77 -5.5230 1.00000
78 -5.5189 1.00000
79 -5.5147 1.00000
80 -5.5027 1.00000
81 -5.4017 1.00000
82 -5.3984 1.00000
83 -5.3816 1.00000
84 -5.1865 1.00000
85 -5.1799 1.00000
86 -5.1731 1.00000
87 -5.0714 1.00000
88 -5.0556 1.00000
89 -5.0503 1.00000
90 -5.0478 1.00000
91 -5.0456 1.00000
92 -5.0394 1.00000
93 -5.0264 1.00000
94 -5.0237 1.00000
95 -5.0179 1.00000
96 -5.0122 1.00000
97 -4.9997 1.00000
98 -4.9062 1.00000
99 -4.9029 1.00000
100 -4.9006 1.00000
101 -4.7944 1.00000
102 -4.7359 1.00000
103 -4.7152 1.00000
104 -4.7088 1.00000
105 -4.7004 1.00000
106 -4.6967 1.00000
107 -4.6892 1.00000
108 -4.6846 1.00000
109 -4.6406 1.00000
110 -4.5594 1.00000
111 -4.5538 1.00000
112 -4.5519 1.00000
113 -4.4416 1.00000
114 -4.4365 1.00000
115 -4.4127 1.00000
116 -4.3433 1.00000
117 -4.3376 1.00000
118 -4.3320 1.00000
119 -4.3287 1.00000
120 -4.3199 1.00000
121 -4.3174 1.00000
122 -4.3119 1.00000
123 -4.3107 1.00000
124 -4.3052 1.00000
125 -4.3028 1.00000
126 -4.3004 1.00000
127 -4.2803 1.00000
128 -4.0486 1.00000
129 -4.0390 1.00000
130 -4.0299 1.00000
131 -4.0289 1.00000
132 -4.0066 1.00000
133 -3.9985 1.00000
134 -3.9953 1.00000
135 -3.9898 1.00000
136 -3.9654 1.00000
137 -3.9453 1.00000
138 -3.9353 1.00000
139 -3.9017 1.00000
140 -3.8771 1.00000
141 -3.8690 1.00000
142 -3.8503 1.00000
143 -3.8440 1.00000
144 -3.8357 1.00000
145 -3.8176 1.00000
146 -3.7668 1.00000
147 -3.7580 1.00000
148 -3.7511 1.00000
149 -3.7473 1.00000
150 -3.7439 1.00000
151 -3.7364 1.00000
152 -3.7279 1.00000
153 -3.7163 1.00000
154 -3.7043 1.00000
155 -3.6893 1.00000
156 -3.6820 1.00000
157 -3.6767 1.00000
158 -3.6616 1.00000
159 -3.6510 1.00000
160 -3.6380 1.00000
161 -3.6043 1.00000
162 -3.6007 1.00000
163 -3.5898 1.00000
164 -3.5488 1.00000
165 -3.5421 1.00000
166 -3.5064 1.00000
167 -3.4772 1.00000
168 -3.4695 1.00000
169 -3.4624 1.00000
170 -3.4568 1.00000
171 -3.4542 1.00000
172 -3.4483 1.00000
173 -3.4429 1.00000
174 -3.4378 1.00000
175 -3.4274 1.00000
176 -3.4244 1.00000
177 -3.4097 1.00000
178 -3.4024 1.00000
179 -3.3730 1.00000
180 -3.3698 1.00000
181 -3.3615 1.00000
182 -3.3560 1.00000
183 -3.3250 1.00000
184 -3.3110 1.00000
185 -3.3048 1.00000
186 -3.2870 1.00000
187 -3.2830 1.00000
188 -3.2570 1.00000
189 -3.2305 1.00000
190 -3.2139 1.00000
191 -3.1576 1.00000
192 -3.1449 1.00000
193 -3.1387 1.00000
194 -3.1348 1.00000
195 -3.1237 1.00000
196 -3.1081 1.00000
197 -3.0348 1.00000
198 -3.0307 1.00000
199 -3.0130 1.00000
200 -3.0057 1.00000
201 -2.9977 1.00000
202 -2.9705 1.00000
203 -2.9494 1.00000
204 -2.9399 1.00000
205 -2.9118 1.00000
206 -2.8676 1.00000
207 -2.8385 1.00000
208 -2.8350 1.00000
209 -2.7469 1.00000
210 -2.7263 1.00000
211 -2.7151 1.00000
212 -2.5298 1.00000
213 -2.4794 1.00000
214 -2.4687 1.00000
215 -2.4525 1.00000
216 -2.4133 1.00000
217 -2.3900 1.00000
218 -2.3819 1.00000
219 -2.3781 1.00000
220 -2.3721 1.00000
221 -2.3692 1.00000
222 -2.3628 1.00000
223 -2.3436 1.00000
224 -2.3366 1.00000
225 -2.3298 1.00000
226 -2.2912 1.00000
227 -2.2872 1.00000
228 -2.2743 1.00000
229 -2.2642 1.00000
230 -2.2427 1.00000
231 -2.2275 1.00000
232 -2.2238 1.00000
233 -2.2229 1.00000
234 -2.2197 1.00000
235 -2.2118 1.00000
236 -2.2009 1.00000
237 -2.1933 1.00000
238 -2.1768 1.00000
239 -2.1114 1.00000
240 -2.1057 1.00000
241 -2.0985 1.00000
242 -2.0944 1.00000
243 -2.0882 1.00000
244 -2.0832 1.00000
245 -2.0700 1.00000
246 -2.0497 1.00000
247 -1.9893 1.00000
248 -1.9701 1.00000
249 -1.9606 1.00000
250 -1.9558 1.00000
251 -1.9500 1.00000
252 -1.9455 1.00000
253 -1.9352 1.00000
254 -1.9275 1.00000
255 -1.9199 1.00000
256 -1.9082 1.00000
257 -1.8967 1.00000
258 -1.8669 1.00000
259 -1.8600 1.00000
260 -1.8532 1.00000
261 -1.8353 1.00000
262 -1.6338 1.00000
263 -1.6233 1.00000
264 -1.5705 1.00000
265 -1.5235 1.00000
266 -1.5103 1.00000
267 -1.5040 1.00000
268 -1.4625 1.00000
269 -1.4572 1.00000
270 -1.4517 1.00000
271 -1.4490 1.00000
272 -1.4464 1.00000
273 -1.4249 1.00000
274 -1.3523 1.00000
275 -1.3504 1.00000
276 -1.3331 1.00000
277 -1.2526 1.00000
278 -1.2467 1.00000
279 -1.2435 1.00000
280 -1.2378 1.00000
281 -1.2353 1.00000
282 -1.2314 1.00000
283 -1.2202 1.00000
284 -1.2099 1.00000
285 -1.1833 1.00000
286 -1.1194 1.00000
287 -1.1063 1.00000
288 -1.0927 1.00000
289 -1.0865 1.00000
290 -1.0826 1.00000
291 -1.0793 1.00000
292 -1.0753 1.00000
293 -1.0715 1.00000
294 -1.0656 1.00000
295 -1.0629 1.00000
296 -1.0575 1.00000
297 -1.0421 1.00000
298 -1.0397 1.00000
299 -1.0337 1.00000
300 -1.0235 1.00000
301 -0.9774 1.00000
302 -0.9686 1.00000
303 -0.9326 1.00000
304 -0.8743 1.00000
305 -0.7925 1.00000
306 -0.7838 1.00000
307 -0.7807 1.00000
308 -0.7729 1.00000
309 -0.7683 1.00000
310 -0.7491 1.00000
311 -0.6724 1.00000
312 -0.6698 1.00000
313 -0.6634 1.00000
314 -0.6023 1.00000
315 -0.5967 1.00000
316 -0.5922 1.00000
317 -0.5910 1.00000
318 -0.5841 1.00000
319 -0.5742 1.00000
320 -0.5612 1.00000
321 -0.5510 1.00000
322 -0.5473 1.00000
323 -0.5040 1.00000
324 -0.4938 1.00000
325 -0.4923 1.00000
326 -0.4901 1.00000
327 -0.4814 1.00000
328 -0.4778 1.00000
329 -0.4485 1.00000
330 -0.4432 1.00000
331 -0.4395 1.00000
332 -0.4349 1.00001
333 -0.4308 1.00001
334 -0.4283 1.00002
335 -0.4253 1.00002
336 -0.4218 1.00003
337 -0.4176 1.00006
338 -0.4108 1.00012
339 -0.4059 1.00021
340 -0.4016 1.00032
341 -0.3862 1.00139
342 -0.3681 1.00576
343 -0.3064 1.00461
344 -0.1552 -0.00459
345 -0.1518 -0.00356
346 -0.1463 -0.00231
347 -0.1399 -0.00134
348 -0.1327 -0.00069
349 -0.1229 -0.00026
350 -0.0962 -0.00001
351 -0.0919 -0.00001
352 -0.0835 -0.00000
353 0.1887 -0.00000
354 0.1933 -0.00000
355 0.2013 -0.00000
356 0.2040 -0.00000
357 0.2064 -0.00000
358 0.2099 -0.00000
359 0.4150 -0.00000
360 0.4228 -0.00000
361 0.4289 -0.00000
362 0.4320 -0.00000
363 0.4367 -0.00000
364 0.4395 -0.00000
365 0.5342 -0.00000
366 0.5529 -0.00000
367 0.5913 -0.00000
368 0.9570 -0.00000
369 0.9801 -0.00000
370 1.0578 -0.00000
371 1.4350 0.00000
372 1.4489 0.00000
373 1.4724 0.00000
374 1.4806 0.00000
375 1.4974 0.00000
376 1.5795 0.00000
377 2.4805 0.00000
378 2.5150 0.00000
379 2.5750 0.00000
380 2.6156 0.00000
381 2.6458 0.00000
382 2.7377 0.00000
383 3.0311 0.00000
384 3.0443 0.00000
385 3.0505 0.00000
386 3.2527 0.00000
387 3.5128 0.00000
388 3.5218 0.00000
389 3.5360 0.00000
390 3.7053 0.00000
391 3.7483 0.00000
392 3.7622 0.00000
393 3.7786 0.00000
394 3.7999 0.00000
395 3.8670 0.00000
396 3.9766 0.00000
397 3.9930 0.00000
398 4.0189 0.00000
399 4.3802 0.00000
400 4.3883 0.00000
401 4.4185 0.00000
402 4.6346 0.00000
403 4.6691 0.00000
404 4.6905 0.00000
405 4.7076 0.00000
406 5.0249 0.00000
407 5.2076 0.00000
408 5.3154 0.00000
409 5.3605 0.00000
410 5.4131 0.00000
411 5.4730 0.00000
412 5.5519 0.00000
413 5.7132 0.00000
414 5.7332 0.00000
415 5.7560 0.00000
416 5.7995 0.00000
417 5.8229 0.00000
418 5.8412 0.00000
419 5.9520 0.00000
420 5.9801 0.00000
421 5.9970 0.00000
422 6.0758 0.00000
423 6.1331 0.00000
424 6.2207 0.00000
425 6.2729 0.00000
426 6.3143 0.00000
427 6.3903 0.00000
428 6.3964 0.00000
429 6.4219 0.00000
430 6.4398 0.00000
431 6.4632 0.00000
432 6.5154 0.00000
433 6.5802 0.00000
434 6.5920 0.00000
435 6.6130 0.00000
436 6.6851 0.00000
437 6.7052 0.00000
438 6.8373 0.00000
439 6.8945 0.00000
440 6.9459 0.00000
441 6.9596 0.00000
442 6.9836 0.00000
443 7.2351 0.00000
444 7.3315 0.00000
445 7.4251 0.00000
446 7.4435 0.00000
447 7.4912 0.00000
448 7.6222 0.00000
Fermi energy: -0.2632497396
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1145 1.00000
2 -21.1192 1.00000
3 -20.6026 1.00000
4 -20.2892 1.00000
5 -12.3841 1.00000
6 -9.8583 1.00000
7 -9.4353 1.00000
8 -8.9212 1.00000
9 -8.5011 1.00000
10 -8.0248 1.00000
11 -8.0192 1.00000
12 -8.0181 1.00000
13 -8.0158 1.00000
14 -8.0134 1.00000
15 -8.0079 1.00000
16 -7.4452 1.00000
17 -7.3420 1.00000
18 -7.2436 1.00000
19 -7.0905 1.00000
20 -7.0889 1.00000
21 -7.0830 1.00000
22 -6.9717 1.00000
23 -6.9461 1.00000
24 -6.9438 1.00000
25 -6.9392 1.00000
26 -6.9303 1.00000
27 -6.9260 1.00000
28 -6.9249 1.00000
29 -6.9226 1.00000
30 -6.9152 1.00000
31 -6.7730 1.00000
32 -6.4865 1.00000
33 -6.4830 1.00000
34 -6.4820 1.00000
35 -6.3057 1.00000
36 -6.1868 1.00000
37 -6.1855 1.00000
38 -6.1831 1.00000
39 -6.1787 1.00000
40 -6.1775 1.00000
41 -6.1764 1.00000
42 -6.1737 1.00000
43 -6.1717 1.00000
44 -6.1704 1.00000
45 -6.1689 1.00000
46 -6.1666 1.00000
47 -6.1620 1.00000
48 -6.1595 1.00000
49 -6.1561 1.00000
50 -6.0980 1.00000
51 -6.0798 1.00000
52 -6.0764 1.00000
53 -6.0278 1.00000
54 -6.0196 1.00000
55 -6.0162 1.00000
56 -6.0098 1.00000
57 -6.0069 1.00000
58 -6.0034 1.00000
59 -5.9580 1.00000
60 -5.8378 1.00000
61 -5.8257 1.00000
62 -5.8202 1.00000
63 -5.8183 1.00000
64 -5.8056 1.00000
65 -5.7219 1.00000
66 -5.6967 1.00000
67 -5.6945 1.00000
68 -5.6914 1.00000
69 -5.6844 1.00000
70 -5.6828 1.00000
71 -5.6657 1.00000
72 -5.5928 1.00000
73 -5.3527 1.00000
74 -5.3460 1.00000
75 -5.3429 1.00000
76 -5.3402 1.00000
77 -5.3383 1.00000
78 -5.3301 1.00000
79 -5.2594 1.00000
80 -5.2469 1.00000
81 -5.2338 1.00000
82 -5.1937 1.00000
83 -5.1881 1.00000
84 -5.1808 1.00000
85 -5.1798 1.00000
86 -5.1749 1.00000
87 -5.1705 1.00000
88 -5.1464 1.00000
89 -5.1413 1.00000
90 -5.1398 1.00000
91 -5.1361 1.00000
92 -5.1340 1.00000
93 -5.1291 1.00000
94 -4.7703 1.00000
95 -4.7481 1.00000
96 -4.7430 1.00000
97 -4.7294 1.00000
98 -4.7258 1.00000
99 -4.7205 1.00000
100 -4.7020 1.00000
101 -4.6836 1.00000
102 -4.6795 1.00000
103 -4.6778 1.00000
104 -4.6744 1.00000
105 -4.6694 1.00000
106 -4.6682 1.00000
107 -4.6666 1.00000
108 -4.6642 1.00000
109 -4.6622 1.00000
110 -4.6584 1.00000
111 -4.6438 1.00000
112 -4.6086 1.00000
113 -4.5441 1.00000
114 -4.5413 1.00000
115 -4.5366 1.00000
116 -4.5358 1.00000
117 -4.5321 1.00000
118 -4.5254 1.00000
119 -4.2822 1.00000
120 -4.2578 1.00000
121 -4.2553 1.00000
122 -4.2485 1.00000
123 -4.2463 1.00000
124 -4.2396 1.00000
125 -4.2315 1.00000
126 -4.2296 1.00000
127 -4.2216 1.00000
128 -4.1732 1.00000
129 -4.1674 1.00000
130 -4.1489 1.00000
131 -4.1236 1.00000
132 -4.1041 1.00000
133 -4.1025 1.00000
134 -4.0885 1.00000
135 -4.0851 1.00000
136 -4.0826 1.00000
137 -4.0803 1.00000
138 -3.9589 1.00000
139 -3.9525 1.00000
140 -3.9503 1.00000
141 -3.9466 1.00000
142 -3.9424 1.00000
143 -3.9363 1.00000
144 -3.9272 1.00000
145 -3.9232 1.00000
146 -3.9196 1.00000
147 -3.8148 1.00000
148 -3.8106 1.00000
149 -3.7878 1.00000
150 -3.7204 1.00000
151 -3.7144 1.00000
152 -3.7128 1.00000
153 -3.7071 1.00000
154 -3.6994 1.00000
155 -3.6612 1.00000
156 -3.6242 1.00000
157 -3.6057 1.00000
158 -3.6050 1.00000
159 -3.4850 1.00000
160 -3.4686 1.00000
161 -3.4617 1.00000
162 -3.4561 1.00000
163 -3.4512 1.00000
164 -3.4490 1.00000
165 -3.4317 1.00000
166 -3.3892 1.00000
167 -3.3552 1.00000
168 -3.3547 1.00000
169 -3.3461 1.00000
170 -3.3419 1.00000
171 -3.3372 1.00000
172 -3.3316 1.00000
173 -3.3274 1.00000
174 -3.2957 1.00000
175 -3.2881 1.00000
176 -3.2824 1.00000
177 -3.2710 1.00000
178 -3.2662 1.00000
179 -3.2642 1.00000
180 -3.2631 1.00000
181 -3.2591 1.00000
182 -3.2571 1.00000
183 -3.2556 1.00000
184 -3.2496 1.00000
185 -3.2473 1.00000
186 -3.2453 1.00000
187 -3.2381 1.00000
188 -3.2360 1.00000
189 -3.2321 1.00000
190 -3.2294 1.00000
191 -3.2253 1.00000
192 -3.2203 1.00000
193 -3.2171 1.00000
194 -3.1581 1.00000
195 -3.1298 1.00000
196 -3.1256 1.00000
197 -3.1184 1.00000
198 -3.1141 1.00000
199 -3.1100 1.00000
200 -3.0933 1.00000
201 -3.0689 1.00000
202 -3.0607 1.00000
203 -3.0501 1.00000
204 -3.0436 1.00000
205 -3.0357 1.00000
206 -3.0248 1.00000
207 -2.9956 1.00000
208 -2.9717 1.00000
209 -2.9599 1.00000
210 -2.9531 1.00000
211 -2.9412 1.00000
212 -2.9368 1.00000
213 -2.9257 1.00000
214 -2.9227 1.00000
215 -2.8909 1.00000
216 -2.7983 1.00000
217 -2.5598 1.00000
218 -2.5553 1.00000
219 -2.5471 1.00000
220 -2.5451 1.00000
221 -2.5397 1.00000
222 -2.5364 1.00000
223 -2.4994 1.00000
224 -2.4944 1.00000
225 -2.4885 1.00000
226 -2.4860 1.00000
227 -2.4806 1.00000
228 -2.4772 1.00000
229 -2.4442 1.00000
230 -2.4311 1.00000
231 -2.4242 1.00000
232 -2.4177 1.00000
233 -2.3941 1.00000
234 -2.3567 1.00000
235 -2.3542 1.00000
236 -2.3031 1.00000
237 -2.2862 1.00000
238 -2.2793 1.00000
239 -2.2766 1.00000
240 -2.2741 1.00000
241 -2.2707 1.00000
242 -2.2631 1.00000
243 -2.1970 1.00000
244 -2.1912 1.00000
245 -2.1887 1.00000
246 -2.1799 1.00000
247 -2.1613 1.00000
248 -2.0943 1.00000
249 -1.9159 1.00000
250 -1.9009 1.00000
251 -1.8985 1.00000
252 -1.8866 1.00000
253 -1.8850 1.00000
254 -1.8837 1.00000
255 -1.8542 1.00000
256 -1.8241 1.00000
257 -1.8240 1.00000
258 -1.8168 1.00000
259 -1.8072 1.00000
260 -1.8046 1.00000
261 -1.8021 1.00000
262 -1.8006 1.00000
263 -1.7805 1.00000
264 -1.7761 1.00000
265 -1.7708 1.00000
266 -1.7698 1.00000
267 -1.7684 1.00000
268 -1.7603 1.00000
269 -1.6085 1.00000
270 -1.6036 1.00000
271 -1.5996 1.00000
272 -1.5933 1.00000
273 -1.5857 1.00000
274 -1.5803 1.00000
275 -1.5464 1.00000
276 -1.5354 1.00000
277 -1.5312 1.00000
278 -1.5291 1.00000
279 -1.5201 1.00000
280 -1.5007 1.00000
281 -1.4877 1.00000
282 -1.4806 1.00000
283 -1.4755 1.00000
284 -1.4673 1.00000
285 -1.4621 1.00000
286 -1.4503 1.00000
287 -1.4353 1.00000
288 -1.3421 1.00000
289 -1.3290 1.00000
290 -1.3233 1.00000
291 -1.3186 1.00000
292 -1.3122 1.00000
293 -1.3055 1.00000
294 -1.2968 1.00000
295 -1.2099 1.00000
296 -1.2057 1.00000
297 -1.1995 1.00000
298 -1.0364 1.00000
299 -1.0110 1.00000
300 -1.0016 1.00000
301 -0.8114 1.00000
302 -0.7996 1.00000
303 -0.7982 1.00000
304 -0.7942 1.00000
305 -0.7899 1.00000
306 -0.7889 1.00000
307 -0.7327 1.00000
308 -0.7273 1.00000
309 -0.6651 1.00000
310 -0.6143 1.00000
311 -0.6048 1.00000
312 -0.5988 1.00000
313 -0.5927 1.00000
314 -0.5792 1.00000
315 -0.5376 1.00000
316 -0.4828 1.00000
317 -0.4716 1.00000
318 -0.4390 1.00000
319 -0.3973 1.00050
320 -0.3947 1.00064
321 -0.3913 1.00088
322 -0.2963 0.94548
323 -0.2724 0.65210
324 -0.2398 0.14688
325 -0.2353 0.09909
326 -0.2298 0.05139
327 -0.2276 0.03598
328 -0.2256 0.02298
329 -0.2226 0.00648
330 -0.2179 -0.01261
331 -0.2155 -0.01971
332 -0.2080 -0.03284
333 -0.2068 -0.03387
334 -0.2020 -0.03546
335 -0.1914 -0.03034
336 -0.1609 -0.00687
337 -0.1591 -0.00604
338 -0.1533 -0.00401
339 -0.0278 -0.00000
340 -0.0098 -0.00000
341 0.0047 -0.00000
342 0.0070 -0.00000
343 0.0166 -0.00000
344 0.0199 -0.00000
345 0.0207 -0.00000
346 0.0250 -0.00000
347 0.0327 -0.00000
348 0.0367 -0.00000
349 0.0416 -0.00000
350 0.0430 -0.00000
351 0.0503 -0.00000
352 0.0547 -0.00000
353 0.1462 -0.00000
354 0.3187 -0.00000
355 0.3233 -0.00000
356 0.3269 -0.00000
357 0.3506 -0.00000
358 0.3507 -0.00000
359 0.3531 -0.00000
360 0.4221 -0.00000
361 0.6775 -0.00000
362 0.6989 -0.00000
363 0.7320 -0.00000
364 1.8034 0.00000
365 1.8060 0.00000
366 1.8084 0.00000
367 1.8091 0.00000
368 1.8100 0.00000
369 1.8114 0.00000
370 2.0174 0.00000
371 2.0541 0.00000
372 2.1077 0.00000
373 2.1194 0.00000
374 2.1237 0.00000
375 2.1360 0.00000
376 2.1457 0.00000
377 2.1726 0.00000
378 2.2471 0.00000
379 2.3233 0.00000
380 2.3347 0.00000
381 2.3413 0.00000
382 2.3456 0.00000
383 2.3518 0.00000
384 2.4088 0.00000
385 2.4685 0.00000
386 2.4766 0.00000
387 2.4977 0.00000
388 2.8074 0.00000
389 2.8163 0.00000
390 2.8299 0.00000
391 3.1773 0.00000
392 3.4223 0.00000
393 3.4414 0.00000
394 3.4588 0.00000
395 3.4869 0.00000
396 3.5130 0.00000
397 3.6036 0.00000
398 4.2698 0.00000
399 4.3972 0.00000
400 4.4381 0.00000
401 4.4478 0.00000
402 4.4610 0.00000
403 4.5245 0.00000
404 4.7737 0.00000
405 4.9143 0.00000
406 5.2121 0.00000
407 5.2548 0.00000
408 5.2770 0.00000
409 5.3116 0.00000
410 5.3347 0.00000
411 5.3545 0.00000
412 5.3934 0.00000
413 5.6052 0.00000
414 5.6949 0.00000
415 5.7477 0.00000
416 5.7788 0.00000
417 5.8318 0.00000
418 5.8654 0.00000
419 5.8986 0.00000
420 5.9256 0.00000
421 6.0410 0.00000
422 6.1879 0.00000
423 6.2599 0.00000
424 6.3322 0.00000
425 6.3700 0.00000
426 6.4017 0.00000
427 6.4090 0.00000
428 6.4336 0.00000
429 6.5172 0.00000
430 6.5667 0.00000
431 6.7702 0.00000
432 6.8098 0.00000
433 6.8901 0.00000
434 6.9463 0.00000
435 6.9800 0.00000
436 7.0753 0.00000
437 7.0912 0.00000
438 7.1793 0.00000
439 7.2686 0.00000
440 7.3568 0.00000
441 7.3929 0.00000
442 7.4213 0.00000
443 7.4520 0.00000
444 7.4753 0.00000
445 7.5166 0.00000
446 7.5412 0.00000
447 8.7573 0.00000
448 8.8849 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1145 1.00000
2 -21.1191 1.00000
3 -20.6025 1.00000
4 -20.2892 1.00000
5 -12.3840 1.00000
6 -9.6160 1.00000
7 -9.4341 1.00000
8 -8.9380 1.00000
9 -8.9162 1.00000
10 -8.3237 1.00000
11 -8.3211 1.00000
12 -8.2619 1.00000
13 -7.6308 1.00000
14 -7.4357 1.00000
15 -7.4304 1.00000
16 -7.3363 1.00000
17 -7.3023 1.00000
18 -7.1265 1.00000
19 -7.1060 1.00000
20 -7.0963 1.00000
21 -7.0887 1.00000
22 -7.0662 1.00000
23 -6.9187 1.00000
24 -6.9139 1.00000
25 -6.8616 1.00000
26 -6.7909 1.00000
27 -6.7587 1.00000
28 -6.7559 1.00000
29 -6.7229 1.00000
30 -6.6926 1.00000
31 -6.6903 1.00000
32 -6.5954 1.00000
33 -6.5892 1.00000
34 -6.5640 1.00000
35 -6.4837 1.00000
36 -6.4777 1.00000
37 -6.4696 1.00000
38 -6.3730 1.00000
39 -6.3604 1.00000
40 -6.3578 1.00000
41 -6.3348 1.00000
42 -6.3287 1.00000
43 -6.2567 1.00000
44 -6.2231 1.00000
45 -6.2136 1.00000
46 -6.1876 1.00000
47 -6.1348 1.00000
48 -6.1138 1.00000
49 -6.0631 1.00000
50 -6.0456 1.00000
51 -6.0420 1.00000
52 -6.0190 1.00000
53 -6.0100 1.00000
54 -5.9984 1.00000
55 -5.9936 1.00000
56 -5.9734 1.00000
57 -5.9643 1.00000
58 -5.9562 1.00000
59 -5.9535 1.00000
60 -5.9450 1.00000
61 -5.9391 1.00000
62 -5.9347 1.00000
63 -5.8694 1.00000
64 -5.8634 1.00000
65 -5.8230 1.00000
66 -5.7861 1.00000
67 -5.7806 1.00000
68 -5.7171 1.00000
69 -5.6941 1.00000
70 -5.6670 1.00000
71 -5.6272 1.00000
72 -5.6103 1.00000
73 -5.5996 1.00000
74 -5.5924 1.00000
75 -5.5669 1.00000
76 -5.5295 1.00000
77 -5.5245 1.00000
78 -5.4098 1.00000
79 -5.4021 1.00000
80 -5.2979 1.00000
81 -5.2892 1.00000
82 -5.2312 1.00000
83 -5.2268 1.00000
84 -5.1872 1.00000
85 -5.1693 1.00000
86 -5.1584 1.00000
87 -5.0811 1.00000
88 -5.0765 1.00000
89 -5.0576 1.00000
90 -5.0487 1.00000
91 -5.0187 1.00000
92 -5.0060 1.00000
93 -4.9936 1.00000
94 -4.9747 1.00000
95 -4.9459 1.00000
96 -4.8914 1.00000
97 -4.8837 1.00000
98 -4.8339 1.00000
99 -4.8244 1.00000
100 -4.7865 1.00000
101 -4.7766 1.00000
102 -4.7649 1.00000
103 -4.7536 1.00000
104 -4.7435 1.00000
105 -4.7110 1.00000
106 -4.7055 1.00000
107 -4.6715 1.00000
108 -4.6305 1.00000
109 -4.6240 1.00000
110 -4.5852 1.00000
111 -4.5776 1.00000
112 -4.5629 1.00000
113 -4.5579 1.00000
114 -4.5105 1.00000
115 -4.5063 1.00000
116 -4.4702 1.00000
117 -4.3737 1.00000
118 -4.3689 1.00000
119 -4.3552 1.00000
120 -4.3346 1.00000
121 -4.3232 1.00000
122 -4.2696 1.00000
123 -4.2606 1.00000
124 -4.1841 1.00000
125 -4.1777 1.00000
126 -4.1728 1.00000
127 -4.1593 1.00000
128 -4.1338 1.00000
129 -4.1256 1.00000
130 -4.0839 1.00000
131 -4.0731 1.00000
132 -4.0636 1.00000
133 -4.0591 1.00000
134 -4.0410 1.00000
135 -4.0269 1.00000
136 -3.9947 1.00000
137 -3.9889 1.00000
138 -3.9649 1.00000
139 -3.9609 1.00000
140 -3.9408 1.00000
141 -3.9355 1.00000
142 -3.9054 1.00000
143 -3.8826 1.00000
144 -3.8649 1.00000
145 -3.8283 1.00000
146 -3.7816 1.00000
147 -3.7663 1.00000
148 -3.7624 1.00000
149 -3.7558 1.00000
150 -3.7422 1.00000
151 -3.7266 1.00000
152 -3.7190 1.00000
153 -3.6790 1.00000
154 -3.6701 1.00000
155 -3.6544 1.00000
156 -3.6362 1.00000
157 -3.6252 1.00000
158 -3.6063 1.00000
159 -3.5926 1.00000
160 -3.5603 1.00000
161 -3.5557 1.00000
162 -3.5507 1.00000
163 -3.5418 1.00000
164 -3.5342 1.00000
165 -3.5224 1.00000
166 -3.5029 1.00000
167 -3.4896 1.00000
168 -3.4871 1.00000
169 -3.4466 1.00000
170 -3.4360 1.00000
171 -3.4260 1.00000
172 -3.4122 1.00000
173 -3.4024 1.00000
174 -3.3932 1.00000
175 -3.3777 1.00000
176 -3.3707 1.00000
177 -3.3649 1.00000
178 -3.3467 1.00000
179 -3.3446 1.00000
180 -3.3331 1.00000
181 -3.3020 1.00000
182 -3.2822 1.00000
183 -3.2668 1.00000
184 -3.2447 1.00000
185 -3.2341 1.00000
186 -3.2281 1.00000
187 -3.2184 1.00000
188 -3.2163 1.00000
189 -3.1996 1.00000
190 -3.1914 1.00000
191 -3.1848 1.00000
192 -3.1795 1.00000
193 -3.1712 1.00000
194 -3.1574 1.00000
195 -3.1532 1.00000
196 -3.1347 1.00000
197 -3.1196 1.00000
198 -3.0862 1.00000
199 -3.0802 1.00000
200 -3.0046 1.00000
201 -2.9833 1.00000
202 -2.9611 1.00000
203 -2.9057 1.00000
204 -2.8996 1.00000
205 -2.8928 1.00000
206 -2.8788 1.00000
207 -2.8653 1.00000
208 -2.8453 1.00000
209 -2.7830 1.00000
210 -2.7737 1.00000
211 -2.7649 1.00000
212 -2.7577 1.00000
213 -2.7494 1.00000
214 -2.6280 1.00000
215 -2.6110 1.00000
216 -2.5987 1.00000
217 -2.5945 1.00000
218 -2.5786 1.00000
219 -2.5628 1.00000
220 -2.4864 1.00000
221 -2.4499 1.00000
222 -2.4387 1.00000
223 -2.4355 1.00000
224 -2.4273 1.00000
225 -2.4246 1.00000
226 -2.4190 1.00000
227 -2.4136 1.00000
228 -2.4032 1.00000
229 -2.3950 1.00000
230 -2.3868 1.00000
231 -2.3727 1.00000
232 -2.3599 1.00000
233 -2.3460 1.00000
234 -2.3336 1.00000
235 -2.3177 1.00000
236 -2.3072 1.00000
237 -2.2699 1.00000
238 -2.2297 1.00000
239 -2.2204 1.00000
240 -2.2098 1.00000
241 -2.2026 1.00000
242 -2.1672 1.00000
243 -2.1557 1.00000
244 -2.1428 1.00000
245 -2.0853 1.00000
246 -2.0429 1.00000
247 -2.0188 1.00000
248 -2.0025 1.00000
249 -1.9848 1.00000
250 -1.9700 1.00000
251 -1.9553 1.00000
252 -1.9428 1.00000
253 -1.8656 1.00000
254 -1.8582 1.00000
255 -1.8375 1.00000
256 -1.8178 1.00000
257 -1.7651 1.00000
258 -1.7587 1.00000
259 -1.6790 1.00000
260 -1.6590 1.00000
261 -1.6557 1.00000
262 -1.6332 1.00000
263 -1.6285 1.00000
264 -1.6140 1.00000
265 -1.6130 1.00000
266 -1.5678 1.00000
267 -1.5594 1.00000
268 -1.4860 1.00000
269 -1.4744 1.00000
270 -1.4519 1.00000
271 -1.4464 1.00000
272 -1.4435 1.00000
273 -1.4267 1.00000
274 -1.4000 1.00000
275 -1.3901 1.00000
276 -1.3704 1.00000
277 -1.3659 1.00000
278 -1.3633 1.00000
279 -1.3559 1.00000
280 -1.3492 1.00000
281 -1.3275 1.00000
282 -1.3194 1.00000
283 -1.3098 1.00000
284 -1.2805 1.00000
285 -1.2645 1.00000
286 -1.2446 1.00000
287 -1.2316 1.00000
288 -1.2080 1.00000
289 -1.1991 1.00000
290 -1.1587 1.00000
291 -1.1538 1.00000
292 -1.1148 1.00000
293 -1.0972 1.00000
294 -1.0934 1.00000
295 -1.0899 1.00000
296 -1.0795 1.00000
297 -1.0554 1.00000
298 -0.9355 1.00000
299 -0.9283 1.00000
300 -0.8980 1.00000
301 -0.8840 1.00000
302 -0.8724 1.00000
303 -0.8656 1.00000
304 -0.8469 1.00000
305 -0.8204 1.00000
306 -0.8097 1.00000
307 -0.7655 1.00000
308 -0.7542 1.00000
309 -0.7368 1.00000
310 -0.7033 1.00000
311 -0.6921 1.00000
312 -0.6873 1.00000
313 -0.6812 1.00000
314 -0.6394 1.00000
315 -0.6275 1.00000
316 -0.6213 1.00000
317 -0.5847 1.00000
318 -0.5765 1.00000
319 -0.5655 1.00000
320 -0.5609 1.00000
321 -0.5114 1.00000
322 -0.5038 1.00000
323 -0.4749 1.00000
324 -0.4678 1.00000
325 -0.4537 1.00000
326 -0.4459 1.00000
327 -0.4429 1.00000
328 -0.4273 1.00002
329 -0.4238 1.00003
330 -0.3981 1.00046
331 -0.3900 1.00099
332 -0.3825 1.00191
333 -0.3789 1.00256
334 -0.3735 1.00390
335 -0.3604 1.00955
336 -0.3422 1.02403
337 -0.2754 0.69969
338 -0.2562 0.38280
339 -0.2509 0.29802
340 -0.2425 0.17974
341 -0.1992 -0.03499
342 -0.1933 -0.03183
343 -0.1857 -0.02537
344 -0.1812 -0.02114
345 -0.1745 -0.01538
346 -0.1683 -0.01090
347 -0.1469 -0.00243
348 -0.1425 -0.00168
349 -0.0196 -0.00000
350 0.0025 -0.00000
351 0.0150 -0.00000
352 0.0417 -0.00000
353 0.0449 -0.00000
354 0.0711 -0.00000
355 0.0806 -0.00000
356 0.0873 -0.00000
357 0.2829 -0.00000
358 0.3939 -0.00000
359 0.4166 -0.00000
360 0.4173 -0.00000
361 0.5205 -0.00000
362 0.5433 -0.00000
363 0.5973 -0.00000
364 0.6021 -0.00000
365 0.6598 -0.00000
366 1.2280 0.00000
367 1.3488 0.00000
368 1.3588 0.00000
369 1.4405 0.00000
370 1.5267 0.00000
371 1.6237 0.00000
372 1.6537 0.00000
373 1.7237 0.00000
374 1.7262 0.00000
375 1.8316 0.00000
376 1.8817 0.00000
377 2.0427 0.00000
378 2.0645 0.00000
379 2.2226 0.00000
380 2.2447 0.00000
381 2.6569 0.00000
382 2.6965 0.00000
383 2.7354 0.00000
384 2.7718 0.00000
385 2.9184 0.00000
386 2.9983 0.00000
387 3.2121 0.00000
388 3.2690 0.00000
389 3.2749 0.00000
390 3.3191 0.00000
391 3.4214 0.00000
392 3.7394 0.00000
393 3.7547 0.00000
394 3.8975 0.00000
395 3.9748 0.00000
396 4.0215 0.00000
397 4.0557 0.00000
398 4.0626 0.00000
399 4.1983 0.00000
400 4.2135 0.00000
401 4.6599 0.00000
402 4.9879 0.00000
403 5.0039 0.00000
404 5.0237 0.00000
405 5.1668 0.00000
406 5.1941 0.00000
407 5.3062 0.00000
408 5.3725 0.00000
409 5.3968 0.00000
410 5.4359 0.00000
411 5.4647 0.00000
412 5.5256 0.00000
413 5.6604 0.00000
414 5.7057 0.00000
415 5.7534 0.00000
416 5.8375 0.00000
417 5.8743 0.00000
418 5.8944 0.00000
419 5.9245 0.00000
420 5.9337 0.00000
421 5.9468 0.00000
422 5.9513 0.00000
423 5.9953 0.00000
424 6.0347 0.00000
425 6.0447 0.00000
426 6.1061 0.00000
427 6.2577 0.00000
428 6.3023 0.00000
429 6.3953 0.00000
430 6.5196 0.00000
431 6.5574 0.00000
432 6.6117 0.00000
433 6.6622 0.00000
434 6.6916 0.00000
435 6.6989 0.00000
436 6.7307 0.00000
437 6.7599 0.00000
438 6.7762 0.00000
439 6.8132 0.00000
440 6.8830 0.00000
441 6.9081 0.00000
442 6.9815 0.00000
443 7.1120 0.00000
444 7.1404 0.00000
445 7.1960 0.00000
446 7.3203 0.00000
447 8.0982 0.00000
448 8.3134 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1145 1.00000
2 -21.1192 1.00000
3 -20.6025 1.00000
4 -20.2892 1.00000
5 -12.3840 1.00000
6 -9.6158 1.00000
7 -9.4340 1.00000
8 -8.9346 1.00000
9 -8.9193 1.00000
10 -8.3249 1.00000
11 -8.3209 1.00000
12 -8.2619 1.00000
13 -7.6301 1.00000
14 -7.4356 1.00000
15 -7.4319 1.00000
16 -7.3362 1.00000
17 -7.2990 1.00000
18 -7.1234 1.00000
19 -7.1057 1.00000
20 -7.0996 1.00000
21 -7.0915 1.00000
22 -7.0657 1.00000
23 -6.9187 1.00000
24 -6.9165 1.00000
25 -6.8616 1.00000
26 -6.7821 1.00000
27 -6.7604 1.00000
28 -6.7569 1.00000
29 -6.7225 1.00000
30 -6.6930 1.00000
31 -6.6911 1.00000
32 -6.6032 1.00000
33 -6.5856 1.00000
34 -6.5595 1.00000
35 -6.4808 1.00000
36 -6.4769 1.00000
37 -6.4703 1.00000
38 -6.3711 1.00000
39 -6.3610 1.00000
40 -6.3575 1.00000
41 -6.3331 1.00000
42 -6.3272 1.00000
43 -6.2423 1.00000
44 -6.2171 1.00000
45 -6.2066 1.00000
46 -6.1827 1.00000
47 -6.1660 1.00000
48 -6.1164 1.00000
49 -6.0805 1.00000
50 -6.0475 1.00000
51 -6.0453 1.00000
52 -6.0211 1.00000
53 -6.0102 1.00000
54 -5.9969 1.00000
55 -5.9852 1.00000
56 -5.9733 1.00000
57 -5.9683 1.00000
58 -5.9589 1.00000
59 -5.9515 1.00000
60 -5.9469 1.00000
61 -5.9398 1.00000
62 -5.9350 1.00000
63 -5.8881 1.00000
64 -5.8633 1.00000
65 -5.8192 1.00000
66 -5.7868 1.00000
67 -5.7706 1.00000
68 -5.7229 1.00000
69 -5.6970 1.00000
70 -5.6655 1.00000
71 -5.6212 1.00000
72 -5.6081 1.00000
73 -5.6007 1.00000
74 -5.5919 1.00000
75 -5.5656 1.00000
76 -5.5268 1.00000
77 -5.5234 1.00000
78 -5.4106 1.00000
79 -5.4010 1.00000
80 -5.2942 1.00000
81 -5.2857 1.00000
82 -5.2273 1.00000
83 -5.2235 1.00000
84 -5.1858 1.00000
85 -5.1776 1.00000
86 -5.1544 1.00000
87 -5.0816 1.00000
88 -5.0779 1.00000
89 -5.0536 1.00000
90 -5.0484 1.00000
91 -5.0121 1.00000
92 -5.0059 1.00000
93 -4.9910 1.00000
94 -4.9809 1.00000
95 -4.9466 1.00000
96 -4.8896 1.00000
97 -4.8817 1.00000
98 -4.8333 1.00000
99 -4.8224 1.00000
100 -4.7857 1.00000
101 -4.7798 1.00000
102 -4.7645 1.00000
103 -4.7513 1.00000
104 -4.7448 1.00000
105 -4.7125 1.00000
106 -4.7036 1.00000
107 -4.6648 1.00000
108 -4.6348 1.00000
109 -4.6215 1.00000
110 -4.5926 1.00000
111 -4.5848 1.00000
112 -4.5585 1.00000
113 -4.5474 1.00000
114 -4.5093 1.00000
115 -4.5052 1.00000
116 -4.4702 1.00000
117 -4.3783 1.00000
118 -4.3703 1.00000
119 -4.3601 1.00000
120 -4.3347 1.00000
121 -4.3287 1.00000
122 -4.2704 1.00000
123 -4.2568 1.00000
124 -4.1836 1.00000
125 -4.1778 1.00000
126 -4.1727 1.00000
127 -4.1605 1.00000
128 -4.1440 1.00000
129 -4.1327 1.00000
130 -4.0908 1.00000
131 -4.0800 1.00000
132 -4.0599 1.00000
133 -4.0574 1.00000
134 -4.0447 1.00000
135 -4.0180 1.00000
136 -3.9932 1.00000
137 -3.9862 1.00000
138 -3.9663 1.00000
139 -3.9562 1.00000
140 -3.9427 1.00000
141 -3.9326 1.00000
142 -3.9058 1.00000
143 -3.8854 1.00000
144 -3.8603 1.00000
145 -3.8158 1.00000
146 -3.7819 1.00000
147 -3.7699 1.00000
148 -3.7586 1.00000
149 -3.7574 1.00000
150 -3.7431 1.00000
151 -3.7324 1.00000
152 -3.7207 1.00000
153 -3.6877 1.00000
154 -3.6706 1.00000
155 -3.6520 1.00000
156 -3.6347 1.00000
157 -3.6245 1.00000
158 -3.6083 1.00000
159 -3.5903 1.00000
160 -3.5567 1.00000
161 -3.5511 1.00000
162 -3.5458 1.00000
163 -3.5373 1.00000
164 -3.5315 1.00000
165 -3.5211 1.00000
166 -3.5011 1.00000
167 -3.4874 1.00000
168 -3.4796 1.00000
169 -3.4425 1.00000
170 -3.4357 1.00000
171 -3.4224 1.00000
172 -3.4135 1.00000
173 -3.3978 1.00000
174 -3.3858 1.00000
175 -3.3826 1.00000
176 -3.3649 1.00000
177 -3.3531 1.00000
178 -3.3446 1.00000
179 -3.3407 1.00000
180 -3.3352 1.00000
181 -3.3037 1.00000
182 -3.2770 1.00000
183 -3.2633 1.00000
184 -3.2495 1.00000
185 -3.2432 1.00000
186 -3.2290 1.00000
187 -3.2238 1.00000
188 -3.2118 1.00000
189 -3.2031 1.00000
190 -3.1964 1.00000
191 -3.1909 1.00000
192 -3.1837 1.00000
193 -3.1770 1.00000
194 -3.1650 1.00000
195 -3.1555 1.00000
196 -3.1393 1.00000
197 -3.1145 1.00000
198 -3.0974 1.00000
199 -3.0864 1.00000
200 -3.0060 1.00000
201 -2.9856 1.00000
202 -2.9588 1.00000
203 -2.9060 1.00000
204 -2.8981 1.00000
205 -2.8933 1.00000
206 -2.8746 1.00000
207 -2.8665 1.00000
208 -2.8397 1.00000
209 -2.7829 1.00000
210 -2.7731 1.00000
211 -2.7659 1.00000
212 -2.7556 1.00000
213 -2.7371 1.00000
214 -2.6265 1.00000
215 -2.6099 1.00000
216 -2.6006 1.00000
217 -2.5939 1.00000
218 -2.5845 1.00000
219 -2.5635 1.00000
220 -2.4926 1.00000
221 -2.4563 1.00000
222 -2.4416 1.00000
223 -2.4328 1.00000
224 -2.4300 1.00000
225 -2.4225 1.00000
226 -2.4191 1.00000
227 -2.4126 1.00000
228 -2.4079 1.00000
229 -2.4003 1.00000
230 -2.3872 1.00000
231 -2.3692 1.00000
232 -2.3551 1.00000
233 -2.3453 1.00000
234 -2.3290 1.00000
235 -2.3185 1.00000
236 -2.3051 1.00000
237 -2.2948 1.00000
238 -2.2266 1.00000
239 -2.2186 1.00000
240 -2.2107 1.00000
241 -2.2038 1.00000
242 -2.1664 1.00000
243 -2.1573 1.00000
244 -2.1375 1.00000
245 -2.0652 1.00000
246 -2.0420 1.00000
247 -2.0207 1.00000
248 -2.0028 1.00000
249 -1.9884 1.00000
250 -1.9764 1.00000
251 -1.9535 1.00000
252 -1.9424 1.00000
253 -1.8693 1.00000
254 -1.8552 1.00000
255 -1.8398 1.00000
256 -1.8273 1.00000
257 -1.7654 1.00000
258 -1.7589 1.00000
259 -1.6790 1.00000
260 -1.6573 1.00000
261 -1.6540 1.00000
262 -1.6335 1.00000
263 -1.6270 1.00000
264 -1.6171 1.00000
265 -1.6130 1.00000
266 -1.5662 1.00000
267 -1.5560 1.00000
268 -1.4902 1.00000
269 -1.4688 1.00000
270 -1.4514 1.00000
271 -1.4493 1.00000
272 -1.4356 1.00000
273 -1.4205 1.00000
274 -1.4024 1.00000
275 -1.3912 1.00000
276 -1.3732 1.00000
277 -1.3660 1.00000
278 -1.3615 1.00000
279 -1.3577 1.00000
280 -1.3466 1.00000
281 -1.3299 1.00000
282 -1.3191 1.00000
283 -1.3032 1.00000
284 -1.2866 1.00000
285 -1.2635 1.00000
286 -1.2469 1.00000
287 -1.2330 1.00000
288 -1.2117 1.00000
289 -1.2043 1.00000
290 -1.1603 1.00000
291 -1.1539 1.00000
292 -1.1172 1.00000
293 -1.0999 1.00000
294 -1.0942 1.00000
295 -1.0856 1.00000
296 -1.0803 1.00000
297 -1.0490 1.00000
298 -0.9354 1.00000
299 -0.9307 1.00000
300 -0.9006 1.00000
301 -0.8825 1.00000
302 -0.8741 1.00000
303 -0.8678 1.00000
304 -0.8238 1.00000
305 -0.8209 1.00000
306 -0.8133 1.00000
307 -0.7637 1.00000
308 -0.7539 1.00000
309 -0.7394 1.00000
310 -0.7100 1.00000
311 -0.6939 1.00000
312 -0.6896 1.00000
313 -0.6707 1.00000
314 -0.6388 1.00000
315 -0.6270 1.00000
316 -0.6219 1.00000
317 -0.5845 1.00000
318 -0.5751 1.00000
319 -0.5704 1.00000
320 -0.5531 1.00000
321 -0.5138 1.00000
322 -0.5058 1.00000
323 -0.4776 1.00000
324 -0.4668 1.00000
325 -0.4517 1.00000
326 -0.4459 1.00000
327 -0.4416 1.00000
328 -0.4286 1.00002
329 -0.4225 1.00003
330 -0.3991 1.00041
331 -0.3883 1.00115
332 -0.3844 1.00162
333 -0.3795 1.00244
334 -0.3760 1.00322
335 -0.3668 1.00633
336 -0.3415 1.02464
337 -0.2821 0.79491
338 -0.2596 0.43881
339 -0.2528 0.32722
340 -0.2425 0.18057
341 -0.2004 -0.03531
342 -0.1950 -0.03295
343 -0.1843 -0.02408
344 -0.1826 -0.02251
345 -0.1770 -0.01751
346 -0.1738 -0.01487
347 -0.1470 -0.00244
348 -0.1428 -0.00172
349 -0.0304 -0.00000
350 0.0128 -0.00000
351 0.0164 -0.00000
352 0.0440 -0.00000
353 0.0505 -0.00000
354 0.0771 -0.00000
355 0.0817 -0.00000
356 0.0886 -0.00000
357 0.2869 -0.00000
358 0.3946 -0.00000
359 0.4163 -0.00000
360 0.4178 -0.00000
361 0.5070 -0.00000
362 0.5517 -0.00000
363 0.5937 -0.00000
364 0.6089 -0.00000
365 0.6717 -0.00000
366 1.2295 0.00000
367 1.3493 0.00000
368 1.3581 0.00000
369 1.4467 0.00000
370 1.5167 0.00000
371 1.6138 0.00000
372 1.6678 0.00000
373 1.7242 0.00000
374 1.7255 0.00000
375 1.8172 0.00000
376 1.8943 0.00000
377 2.0477 0.00000
378 2.0580 0.00000
379 2.2235 0.00000
380 2.2422 0.00000
381 2.6603 0.00000
382 2.6911 0.00000
383 2.7395 0.00000
384 2.7535 0.00000
385 2.9487 0.00000
386 3.0042 0.00000
387 3.1759 0.00000
388 3.2686 0.00000
389 3.2728 0.00000
390 3.3322 0.00000
391 3.4283 0.00000
392 3.6985 0.00000
393 3.7955 0.00000
394 3.9056 0.00000
395 3.9515 0.00000
396 4.0187 0.00000
397 4.0560 0.00000
398 4.0881 0.00000
399 4.1893 0.00000
400 4.2201 0.00000
401 4.6906 0.00000
402 4.9681 0.00000
403 4.9956 0.00000
404 5.0087 0.00000
405 5.1564 0.00000
406 5.2085 0.00000
407 5.2946 0.00000
408 5.3775 0.00000
409 5.3921 0.00000
410 5.4152 0.00000
411 5.4526 0.00000
412 5.5247 0.00000
413 5.6641 0.00000
414 5.6949 0.00000
415 5.7596 0.00000
416 5.8541 0.00000
417 5.8777 0.00000
418 5.9051 0.00000
419 5.9216 0.00000
420 5.9368 0.00000
421 5.9417 0.00000
422 5.9543 0.00000
423 6.0116 0.00000
424 6.0410 0.00000
425 6.0600 0.00000
426 6.1576 0.00000
427 6.2038 0.00000
428 6.2975 0.00000
429 6.4488 0.00000
430 6.4830 0.00000
431 6.5271 0.00000
432 6.5869 0.00000
433 6.6397 0.00000
434 6.6878 0.00000
435 6.7176 0.00000
436 6.7314 0.00000
437 6.7599 0.00000
438 6.7926 0.00000
439 6.8192 0.00000
440 6.8766 0.00000
441 6.9097 0.00000
442 6.9831 0.00000
443 7.0632 0.00000
444 7.1275 0.00000
445 7.1434 0.00000
446 7.2075 0.00000
447 7.3149 0.00000
448 8.1231 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1145 1.00000
2 -21.1191 1.00000
3 -20.6025 1.00000
4 -20.2891 1.00000
5 -12.3840 1.00000
6 -9.6165 1.00000
7 -9.4339 1.00000
8 -8.9415 1.00000
9 -8.9127 1.00000
10 -8.3231 1.00000
11 -8.3209 1.00000
12 -8.2619 1.00000
13 -7.6316 1.00000
14 -7.4338 1.00000
15 -7.4299 1.00000
16 -7.3299 1.00000
17 -7.3054 1.00000
18 -7.1238 1.00000
19 -7.1063 1.00000
20 -7.1025 1.00000
21 -7.0992 1.00000
22 -7.0680 1.00000
23 -6.9187 1.00000
24 -6.9122 1.00000
25 -6.8613 1.00000
26 -6.7847 1.00000
27 -6.7592 1.00000
28 -6.7573 1.00000
29 -6.7193 1.00000
30 -6.6902 1.00000
31 -6.6893 1.00000
32 -6.6010 1.00000
33 -6.5898 1.00000
34 -6.5610 1.00000
35 -6.4853 1.00000
36 -6.4751 1.00000
37 -6.4710 1.00000
38 -6.3721 1.00000
39 -6.3601 1.00000
40 -6.3581 1.00000
41 -6.3342 1.00000
42 -6.3301 1.00000
43 -6.2436 1.00000
44 -6.2226 1.00000
45 -6.2108 1.00000
46 -6.1900 1.00000
47 -6.1603 1.00000
48 -6.1129 1.00000
49 -6.0771 1.00000
50 -6.0411 1.00000
51 -6.0359 1.00000
52 -6.0164 1.00000
53 -6.0079 1.00000
54 -5.9972 1.00000
55 -5.9822 1.00000
56 -5.9755 1.00000
57 -5.9663 1.00000
58 -5.9555 1.00000
59 -5.9546 1.00000
60 -5.9450 1.00000
61 -5.9387 1.00000
62 -5.9346 1.00000
63 -5.8830 1.00000
64 -5.8623 1.00000
65 -5.8125 1.00000
66 -5.7849 1.00000
67 -5.7673 1.00000
68 -5.7289 1.00000
69 -5.6945 1.00000
70 -5.6695 1.00000
71 -5.6225 1.00000
72 -5.6089 1.00000
73 -5.5974 1.00000
74 -5.5925 1.00000
75 -5.5620 1.00000
76 -5.5336 1.00000
77 -5.5255 1.00000
78 -5.4067 1.00000
79 -5.3971 1.00000
80 -5.2955 1.00000
81 -5.2852 1.00000
82 -5.2324 1.00000
83 -5.2284 1.00000
84 -5.1812 1.00000
85 -5.1772 1.00000
86 -5.1593 1.00000
87 -5.0813 1.00000
88 -5.0716 1.00000
89 -5.0591 1.00000
90 -5.0523 1.00000
91 -5.0182 1.00000
92 -5.0111 1.00000
93 -4.9834 1.00000
94 -4.9798 1.00000
95 -4.9530 1.00000
96 -4.8916 1.00000
97 -4.8842 1.00000
98 -4.8318 1.00000
99 -4.8237 1.00000
100 -4.7873 1.00000
101 -4.7753 1.00000
102 -4.7612 1.00000
103 -4.7471 1.00000
104 -4.7446 1.00000
105 -4.7187 1.00000
106 -4.7110 1.00000
107 -4.6514 1.00000
108 -4.6303 1.00000
109 -4.6234 1.00000
110 -4.6023 1.00000
111 -4.5935 1.00000
112 -4.5571 1.00000
113 -4.5477 1.00000
114 -4.5113 1.00000
115 -4.5101 1.00000
116 -4.4678 1.00000
117 -4.3853 1.00000
118 -4.3743 1.00000
119 -4.3717 1.00000
120 -4.3278 1.00000
121 -4.3219 1.00000
122 -4.2578 1.00000
123 -4.2405 1.00000
124 -4.1876 1.00000
125 -4.1701 1.00000
126 -4.1677 1.00000
127 -4.1517 1.00000
128 -4.1339 1.00000
129 -4.1287 1.00000
130 -4.0833 1.00000
131 -4.0639 1.00000
132 -4.0593 1.00000
133 -4.0519 1.00000
134 -4.0412 1.00000
135 -4.0062 1.00000
136 -3.9992 1.00000
137 -3.9895 1.00000
138 -3.9749 1.00000
139 -3.9673 1.00000
140 -3.9541 1.00000
141 -3.9450 1.00000
142 -3.9049 1.00000
143 -3.8837 1.00000
144 -3.8708 1.00000
145 -3.8121 1.00000
146 -3.7746 1.00000
147 -3.7683 1.00000
148 -3.7551 1.00000
149 -3.7505 1.00000
150 -3.7416 1.00000
151 -3.7270 1.00000
152 -3.7182 1.00000
153 -3.6735 1.00000
154 -3.6693 1.00000
155 -3.6557 1.00000
156 -3.6440 1.00000
157 -3.6332 1.00000
158 -3.6017 1.00000
159 -3.5925 1.00000
160 -3.5714 1.00000
161 -3.5677 1.00000
162 -3.5585 1.00000
163 -3.5483 1.00000
164 -3.5419 1.00000
165 -3.5316 1.00000
166 -3.5196 1.00000
167 -3.5055 1.00000
168 -3.4889 1.00000
169 -3.4581 1.00000
170 -3.4454 1.00000
171 -3.4230 1.00000
172 -3.4168 1.00000
173 -3.4121 1.00000
174 -3.3973 1.00000
175 -3.3916 1.00000
176 -3.3836 1.00000
177 -3.3717 1.00000
178 -3.3524 1.00000
179 -3.3474 1.00000
180 -3.3291 1.00000
181 -3.2913 1.00000
182 -3.2828 1.00000
183 -3.2706 1.00000
184 -3.2449 1.00000
185 -3.2289 1.00000
186 -3.2269 1.00000
187 -3.2199 1.00000
188 -3.1994 1.00000
189 -3.1942 1.00000
190 -3.1872 1.00000
191 -3.1726 1.00000
192 -3.1626 1.00000
193 -3.1595 1.00000
194 -3.1545 1.00000
195 -3.1501 1.00000
196 -3.1287 1.00000
197 -3.1014 1.00000
198 -3.0905 1.00000
199 -3.0826 1.00000
200 -2.9903 1.00000
201 -2.9884 1.00000
202 -2.9717 1.00000
203 -2.9058 1.00000
204 -2.8977 1.00000
205 -2.8907 1.00000
206 -2.8747 1.00000
207 -2.8700 1.00000
208 -2.8441 1.00000
209 -2.7835 1.00000
210 -2.7734 1.00000
211 -2.7688 1.00000
212 -2.7609 1.00000
213 -2.7437 1.00000
214 -2.6258 1.00000
215 -2.6100 1.00000
216 -2.5991 1.00000
217 -2.5965 1.00000
218 -2.5857 1.00000
219 -2.5477 1.00000
220 -2.4999 1.00000
221 -2.4510 1.00000
222 -2.4410 1.00000
223 -2.4340 1.00000
224 -2.4288 1.00000
225 -2.4249 1.00000
226 -2.4207 1.00000
227 -2.4153 1.00000
228 -2.4038 1.00000
229 -2.3981 1.00000
230 -2.3931 1.00000
231 -2.3645 1.00000
232 -2.3599 1.00000
233 -2.3489 1.00000
234 -2.3159 1.00000
235 -2.3104 1.00000
236 -2.3012 1.00000
237 -2.2918 1.00000
238 -2.2294 1.00000
239 -2.2207 1.00000
240 -2.2087 1.00000
241 -2.2060 1.00000
242 -2.1664 1.00000
243 -2.1507 1.00000
244 -2.1352 1.00000
245 -2.0695 1.00000
246 -2.0493 1.00000
247 -2.0190 1.00000
248 -2.0108 1.00000
249 -1.9702 1.00000
250 -1.9670 1.00000
251 -1.9594 1.00000
252 -1.9418 1.00000
253 -1.8626 1.00000
254 -1.8605 1.00000
255 -1.8406 1.00000
256 -1.8244 1.00000
257 -1.7601 1.00000
258 -1.7577 1.00000
259 -1.6732 1.00000
260 -1.6690 1.00000
261 -1.6631 1.00000
262 -1.6350 1.00000
263 -1.6276 1.00000
264 -1.6135 1.00000
265 -1.6093 1.00000
266 -1.5665 1.00000
267 -1.5580 1.00000
268 -1.4852 1.00000
269 -1.4687 1.00000
270 -1.4572 1.00000
271 -1.4478 1.00000
272 -1.4461 1.00000
273 -1.4359 1.00000
274 -1.3969 1.00000
275 -1.3904 1.00000
276 -1.3753 1.00000
277 -1.3670 1.00000
278 -1.3614 1.00000
279 -1.3574 1.00000
280 -1.3471 1.00000
281 -1.3282 1.00000
282 -1.3144 1.00000
283 -1.3072 1.00000
284 -1.2848 1.00000
285 -1.2627 1.00000
286 -1.2485 1.00000
287 -1.2328 1.00000
288 -1.2109 1.00000
289 -1.1866 1.00000
290 -1.1573 1.00000
291 -1.1522 1.00000
292 -1.1124 1.00000
293 -1.1001 1.00000
294 -1.0920 1.00000
295 -1.0873 1.00000
296 -1.0802 1.00000
297 -1.0626 1.00000
298 -0.9341 1.00000
299 -0.9296 1.00000
300 -0.9026 1.00000
301 -0.8854 1.00000
302 -0.8745 1.00000
303 -0.8708 1.00000
304 -0.8389 1.00000
305 -0.8243 1.00000
306 -0.8075 1.00000
307 -0.7678 1.00000
308 -0.7557 1.00000
309 -0.7345 1.00000
310 -0.7116 1.00000
311 -0.6914 1.00000
312 -0.6888 1.00000
313 -0.6710 1.00000
314 -0.6401 1.00000
315 -0.6260 1.00000
316 -0.6212 1.00000
317 -0.5816 1.00000
318 -0.5747 1.00000
319 -0.5680 1.00000
320 -0.5601 1.00000
321 -0.5138 1.00000
322 -0.5083 1.00000
323 -0.4741 1.00000
324 -0.4725 1.00000
325 -0.4549 1.00000
326 -0.4512 1.00000
327 -0.4439 1.00000
328 -0.4322 1.00001
329 -0.4224 1.00003
330 -0.3939 1.00069
331 -0.3901 1.00098
332 -0.3809 1.00217
333 -0.3781 1.00273
334 -0.3638 1.00772
335 -0.3590 1.01041
336 -0.3327 1.03214
337 -0.2639 0.51133
338 -0.2504 0.28971
339 -0.2411 0.16339
340 -0.2379 0.12582
341 -0.1973 -0.03426
342 -0.1872 -0.02671
343 -0.1800 -0.02011
344 -0.1773 -0.01775
345 -0.1722 -0.01362
346 -0.1662 -0.00960
347 -0.1461 -0.00226
348 -0.1428 -0.00172
349 -0.0158 -0.00000
350 0.0056 -0.00000
351 0.0154 -0.00000
352 0.0337 -0.00000
353 0.0384 -0.00000
354 0.0670 -0.00000
355 0.0723 -0.00000
356 0.0866 -0.00000
357 0.2824 -0.00000
358 0.3996 -0.00000
359 0.4155 -0.00000
360 0.4169 -0.00000
361 0.5029 -0.00000
362 0.5453 -0.00000
363 0.5948 -0.00000
364 0.6054 -0.00000
365 0.6663 -0.00000
366 1.2227 0.00000
367 1.3532 0.00000
368 1.3630 0.00000
369 1.4379 0.00000
370 1.5065 0.00000
371 1.6147 0.00000
372 1.6658 0.00000
373 1.7224 0.00000
374 1.7266 0.00000
375 1.8240 0.00000
376 1.9095 0.00000
377 2.0444 0.00000
378 2.0513 0.00000
379 2.2268 0.00000
380 2.2362 0.00000
381 2.6468 0.00000
382 2.7116 0.00000
383 2.7343 0.00000
384 2.7587 0.00000
385 2.9123 0.00000
386 2.9872 0.00000
387 3.2414 0.00000
388 3.2722 0.00000
389 3.2881 0.00000
390 3.3061 0.00000
391 3.3729 0.00000
392 3.7477 0.00000
393 3.7760 0.00000
394 3.9021 0.00000
395 3.9386 0.00000
396 3.9986 0.00000
397 4.0444 0.00000
398 4.0582 0.00000
399 4.1983 0.00000
400 4.2279 0.00000
401 4.7197 0.00000
402 4.9703 0.00000
403 5.0018 0.00000
404 5.0102 0.00000
405 5.1762 0.00000
406 5.1986 0.00000
407 5.3295 0.00000
408 5.3727 0.00000
409 5.3951 0.00000
410 5.4113 0.00000
411 5.4632 0.00000
412 5.5797 0.00000
413 5.6761 0.00000
414 5.7005 0.00000
415 5.7319 0.00000
416 5.7919 0.00000
417 5.8677 0.00000
418 5.9018 0.00000
419 5.9325 0.00000
420 5.9364 0.00000
421 5.9456 0.00000
422 5.9554 0.00000
423 6.0033 0.00000
424 6.0255 0.00000
425 6.0626 0.00000
426 6.1031 0.00000
427 6.2122 0.00000
428 6.2655 0.00000
429 6.4592 0.00000
430 6.5123 0.00000
431 6.5549 0.00000
432 6.6008 0.00000
433 6.6555 0.00000
434 6.6901 0.00000
435 6.7166 0.00000
436 6.7301 0.00000
437 6.7580 0.00000
438 6.7873 0.00000
439 6.8177 0.00000
440 6.8793 0.00000
441 6.8940 0.00000
442 6.9378 0.00000
443 7.0305 0.00000
444 7.1025 0.00000
445 7.1202 0.00000
446 7.2534 0.00000
447 7.3044 0.00000
448 8.0018 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1145 1.00000
2 -21.1192 1.00000
3 -20.6026 1.00000
4 -20.2892 1.00000
5 -12.3840 1.00000
6 -9.4396 1.00000
7 -9.1553 1.00000
8 -9.1471 1.00000
9 -9.1404 1.00000
10 -8.9199 1.00000
11 -7.8391 1.00000
12 -7.8120 1.00000
13 -7.8062 1.00000
14 -7.4535 1.00000
15 -7.4491 1.00000
16 -7.4465 1.00000
17 -7.2901 1.00000
18 -6.9908 1.00000
19 -6.9823 1.00000
20 -6.9779 1.00000
21 -6.9702 1.00000
22 -6.9670 1.00000
23 -6.9652 1.00000
24 -6.7948 1.00000
25 -6.7244 1.00000
26 -6.6914 1.00000
27 -6.6860 1.00000
28 -6.6811 1.00000
29 -6.6771 1.00000
30 -6.6744 1.00000
31 -6.6219 1.00000
32 -6.6169 1.00000
33 -6.6119 1.00000
34 -6.6111 1.00000
35 -6.6061 1.00000
36 -6.6029 1.00000
37 -6.4951 1.00000
38 -6.4747 1.00000
39 -6.4672 1.00000
40 -6.4642 1.00000
41 -6.4580 1.00000
42 -6.4544 1.00000
43 -6.4147 1.00000
44 -6.4126 1.00000
45 -6.4046 1.00000
46 -6.1851 1.00000
47 -6.1708 1.00000
48 -6.1686 1.00000
49 -6.1656 1.00000
50 -6.1615 1.00000
51 -6.1594 1.00000
52 -6.0963 1.00000
53 -6.0475 1.00000
54 -6.0391 1.00000
55 -6.0354 1.00000
56 -5.9769 1.00000
57 -5.9754 1.00000
58 -5.9689 1.00000
59 -5.9668 1.00000
60 -5.9656 1.00000
61 -5.8715 1.00000
62 -5.6939 1.00000
63 -5.6875 1.00000
64 -5.6842 1.00000
65 -5.6727 1.00000
66 -5.6692 1.00000
67 -5.6665 1.00000
68 -5.6642 1.00000
69 -5.6566 1.00000
70 -5.6488 1.00000
71 -5.6367 1.00000
72 -5.6233 1.00000
73 -5.6121 1.00000
74 -5.5694 1.00000
75 -5.5350 1.00000
76 -5.5274 1.00000
77 -5.5230 1.00000
78 -5.5189 1.00000
79 -5.5147 1.00000
80 -5.5027 1.00000
81 -5.4017 1.00000
82 -5.3984 1.00000
83 -5.3816 1.00000
84 -5.1865 1.00000
85 -5.1799 1.00000
86 -5.1731 1.00000
87 -5.0714 1.00000
88 -5.0556 1.00000
89 -5.0503 1.00000
90 -5.0478 1.00000
91 -5.0456 1.00000
92 -5.0394 1.00000
93 -5.0264 1.00000
94 -5.0237 1.00000
95 -5.0179 1.00000
96 -5.0122 1.00000
97 -4.9997 1.00000
98 -4.9062 1.00000
99 -4.9029 1.00000
100 -4.9006 1.00000
101 -4.7944 1.00000
102 -4.7359 1.00000
103 -4.7152 1.00000
104 -4.7088 1.00000
105 -4.7004 1.00000
106 -4.6968 1.00000
107 -4.6892 1.00000
108 -4.6846 1.00000
109 -4.6406 1.00000
110 -4.5594 1.00000
111 -4.5538 1.00000
112 -4.5520 1.00000
113 -4.4416 1.00000
114 -4.4365 1.00000
115 -4.4127 1.00000
116 -4.3433 1.00000
117 -4.3376 1.00000
118 -4.3320 1.00000
119 -4.3287 1.00000
120 -4.3199 1.00000
121 -4.3174 1.00000
122 -4.3119 1.00000
123 -4.3107 1.00000
124 -4.3052 1.00000
125 -4.3028 1.00000
126 -4.3004 1.00000
127 -4.2803 1.00000
128 -4.0486 1.00000
129 -4.0390 1.00000
130 -4.0299 1.00000
131 -4.0289 1.00000
132 -4.0066 1.00000
133 -3.9985 1.00000
134 -3.9953 1.00000
135 -3.9898 1.00000
136 -3.9655 1.00000
137 -3.9453 1.00000
138 -3.9353 1.00000
139 -3.9017 1.00000
140 -3.8771 1.00000
141 -3.8690 1.00000
142 -3.8503 1.00000
143 -3.8440 1.00000
144 -3.8357 1.00000
145 -3.8176 1.00000
146 -3.7668 1.00000
147 -3.7580 1.00000
148 -3.7511 1.00000
149 -3.7473 1.00000
150 -3.7439 1.00000
151 -3.7364 1.00000
152 -3.7279 1.00000
153 -3.7163 1.00000
154 -3.7043 1.00000
155 -3.6893 1.00000
156 -3.6820 1.00000
157 -3.6767 1.00000
158 -3.6616 1.00000
159 -3.6510 1.00000
160 -3.6380 1.00000
161 -3.6043 1.00000
162 -3.6007 1.00000
163 -3.5898 1.00000
164 -3.5488 1.00000
165 -3.5421 1.00000
166 -3.5064 1.00000
167 -3.4772 1.00000
168 -3.4695 1.00000
169 -3.4624 1.00000
170 -3.4569 1.00000
171 -3.4542 1.00000
172 -3.4483 1.00000
173 -3.4429 1.00000
174 -3.4378 1.00000
175 -3.4274 1.00000
176 -3.4244 1.00000
177 -3.4097 1.00000
178 -3.4024 1.00000
179 -3.3730 1.00000
180 -3.3698 1.00000
181 -3.3615 1.00000
182 -3.3560 1.00000
183 -3.3250 1.00000
184 -3.3110 1.00000
185 -3.3048 1.00000
186 -3.2870 1.00000
187 -3.2830 1.00000
188 -3.2570 1.00000
189 -3.2305 1.00000
190 -3.2139 1.00000
191 -3.1576 1.00000
192 -3.1449 1.00000
193 -3.1387 1.00000
194 -3.1348 1.00000
195 -3.1237 1.00000
196 -3.1081 1.00000
197 -3.0348 1.00000
198 -3.0307 1.00000
199 -3.0130 1.00000
200 -3.0058 1.00000
201 -2.9977 1.00000
202 -2.9705 1.00000
203 -2.9494 1.00000
204 -2.9399 1.00000
205 -2.9118 1.00000
206 -2.8676 1.00000
207 -2.8385 1.00000
208 -2.8350 1.00000
209 -2.7469 1.00000
210 -2.7264 1.00000
211 -2.7152 1.00000
212 -2.5298 1.00000
213 -2.4795 1.00000
214 -2.4687 1.00000
215 -2.4525 1.00000
216 -2.4133 1.00000
217 -2.3900 1.00000
218 -2.3819 1.00000
219 -2.3781 1.00000
220 -2.3721 1.00000
221 -2.3692 1.00000
222 -2.3629 1.00000
223 -2.3436 1.00000
224 -2.3366 1.00000
225 -2.3298 1.00000
226 -2.2912 1.00000
227 -2.2872 1.00000
228 -2.2743 1.00000
229 -2.2642 1.00000
230 -2.2427 1.00000
231 -2.2275 1.00000
232 -2.2238 1.00000
233 -2.2229 1.00000
234 -2.2197 1.00000
235 -2.2118 1.00000
236 -2.2009 1.00000
237 -2.1933 1.00000
238 -2.1769 1.00000
239 -2.1114 1.00000
240 -2.1057 1.00000
241 -2.0985 1.00000
242 -2.0944 1.00000
243 -2.0882 1.00000
244 -2.0832 1.00000
245 -2.0700 1.00000
246 -2.0497 1.00000
247 -1.9893 1.00000
248 -1.9701 1.00000
249 -1.9606 1.00000
250 -1.9558 1.00000
251 -1.9500 1.00000
252 -1.9455 1.00000
253 -1.9352 1.00000
254 -1.9275 1.00000
255 -1.9199 1.00000
256 -1.9082 1.00000
257 -1.8967 1.00000
258 -1.8669 1.00000
259 -1.8600 1.00000
260 -1.8532 1.00000
261 -1.8353 1.00000
262 -1.6338 1.00000
263 -1.6234 1.00000
264 -1.5705 1.00000
265 -1.5235 1.00000
266 -1.5103 1.00000
267 -1.5040 1.00000
268 -1.4625 1.00000
269 -1.4572 1.00000
270 -1.4517 1.00000
271 -1.4490 1.00000
272 -1.4464 1.00000
273 -1.4249 1.00000
274 -1.3523 1.00000
275 -1.3504 1.00000
276 -1.3331 1.00000
277 -1.2526 1.00000
278 -1.2467 1.00000
279 -1.2435 1.00000
280 -1.2378 1.00000
281 -1.2353 1.00000
282 -1.2314 1.00000
283 -1.2202 1.00000
284 -1.2100 1.00000
285 -1.1833 1.00000
286 -1.1194 1.00000
287 -1.1063 1.00000
288 -1.0928 1.00000
289 -1.0865 1.00000
290 -1.0826 1.00000
291 -1.0793 1.00000
292 -1.0753 1.00000
293 -1.0715 1.00000
294 -1.0657 1.00000
295 -1.0629 1.00000
296 -1.0575 1.00000
297 -1.0421 1.00000
298 -1.0397 1.00000
299 -1.0337 1.00000
300 -1.0235 1.00000
301 -0.9774 1.00000
302 -0.9686 1.00000
303 -0.9326 1.00000
304 -0.8743 1.00000
305 -0.7925 1.00000
306 -0.7838 1.00000
307 -0.7807 1.00000
308 -0.7729 1.00000
309 -0.7683 1.00000
310 -0.7492 1.00000
311 -0.6724 1.00000
312 -0.6698 1.00000
313 -0.6634 1.00000
314 -0.6023 1.00000
315 -0.5967 1.00000
316 -0.5922 1.00000
317 -0.5910 1.00000
318 -0.5841 1.00000
319 -0.5742 1.00000
320 -0.5612 1.00000
321 -0.5510 1.00000
322 -0.5473 1.00000
323 -0.5040 1.00000
324 -0.4938 1.00000
325 -0.4923 1.00000
326 -0.4901 1.00000
327 -0.4814 1.00000
328 -0.4778 1.00000
329 -0.4485 1.00000
330 -0.4432 1.00000
331 -0.4396 1.00000
332 -0.4349 1.00001
333 -0.4308 1.00001
334 -0.4283 1.00002
335 -0.4253 1.00002
336 -0.4218 1.00003
337 -0.4177 1.00006
338 -0.4108 1.00012
339 -0.4059 1.00021
340 -0.4016 1.00032
341 -0.3862 1.00139
342 -0.3681 1.00575
343 -0.3065 1.00466
344 -0.1552 -0.00460
345 -0.1518 -0.00356
346 -0.1463 -0.00231
347 -0.1399 -0.00134
348 -0.1327 -0.00069
349 -0.1229 -0.00026
350 -0.0962 -0.00001
351 -0.0919 -0.00001
352 -0.0836 -0.00000
353 0.1887 -0.00000
354 0.1933 -0.00000
355 0.2013 -0.00000
356 0.2040 -0.00000
357 0.2064 -0.00000
358 0.2098 -0.00000
359 0.4150 -0.00000
360 0.4228 -0.00000
361 0.4289 -0.00000
362 0.4320 -0.00000
363 0.4367 -0.00000
364 0.4394 -0.00000
365 0.5342 -0.00000
366 0.5528 -0.00000
367 0.5913 -0.00000
368 0.9570 -0.00000
369 0.9801 -0.00000
370 1.0578 -0.00000
371 1.4350 0.00000
372 1.4489 0.00000
373 1.4724 0.00000
374 1.4806 0.00000
375 1.4974 0.00000
376 1.5795 0.00000
377 2.4805 0.00000
378 2.5150 0.00000
379 2.5750 0.00000
380 2.6156 0.00000
381 2.6458 0.00000
382 2.7377 0.00000
383 3.0311 0.00000
384 3.0443 0.00000
385 3.0505 0.00000
386 3.2529 0.00000
387 3.5128 0.00000
388 3.5218 0.00000
389 3.5360 0.00000
390 3.7053 0.00000
391 3.7483 0.00000
392 3.7622 0.00000
393 3.7786 0.00000
394 3.7999 0.00000
395 3.8670 0.00000
396 3.9766 0.00000
397 3.9930 0.00000
398 4.0189 0.00000
399 4.3802 0.00000
400 4.3883 0.00000
401 4.4185 0.00000
402 4.6358 0.00000
403 4.6710 0.00000
404 4.6906 0.00000
405 4.7088 0.00000
406 5.0294 0.00000
407 5.2088 0.00000
408 5.3167 0.00000
409 5.3639 0.00000
410 5.4304 0.00000
411 5.4851 0.00000
412 5.5671 0.00000
413 5.7101 0.00000
414 5.7249 0.00000
415 5.7565 0.00000
416 5.8013 0.00000
417 5.8234 0.00000
418 5.8438 0.00000
419 5.9545 0.00000
420 5.9837 0.00000
421 5.9983 0.00000
422 6.1205 0.00000
423 6.1980 0.00000
424 6.2297 0.00000
425 6.3537 0.00000
426 6.3802 0.00000
427 6.3980 0.00000
428 6.4111 0.00000
429 6.4297 0.00000
430 6.4478 0.00000
431 6.4723 0.00000
432 6.5268 0.00000
433 6.5860 0.00000
434 6.5941 0.00000
435 6.6342 0.00000
436 6.7075 0.00000
437 6.7251 0.00000
438 6.8435 0.00000
439 6.8954 0.00000
440 6.9475 0.00000
441 6.9624 0.00000
442 6.9850 0.00000
443 7.4473 0.00000
444 7.5080 0.00000
445 7.5520 0.00000
446 7.6533 0.00000
447 7.7109 0.00000
448 7.7556 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
-6.708 0.000 0.001 -0.012 0.000 -6.805 0.000 0.001
0.000 -6.589 -0.001 -0.001 -0.010 0.000 -6.688 -0.001
0.001 -0.001 -6.583 0.000 0.000 0.001 -0.001 -6.683
-0.012 -0.001 0.000 -6.592 0.000 -0.012 -0.001 0.000
0.000 -0.010 0.000 0.000 -6.708 0.000 -0.010 0.000
-6.805 0.000 0.001 -0.012 0.000 -6.885 0.000 0.001
0.000 -6.688 -0.001 -0.001 -0.010 0.000 -6.772 -0.001
0.001 -0.001 -6.683 0.000 0.000 0.001 -0.001 -6.767
-0.012 -0.001 0.000 -6.691 0.000 -0.012 -0.001 0.000
0.000 -0.010 0.000 0.000 -6.805 0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036
0.000 0.001 -0.054 -0.000 0.001 0.000 0.001 -0.053
0.000 -0.002 0.000 0.000 0.001 0.000 -0.002 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006
0.000 0.000 -0.000 -0.002 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.001 0.000 0.000 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000
pseudopotential strength for first ion, spin component: 2
-6.708 0.000 0.001 -0.012 0.000 -6.805 0.000 0.001
0.000 -6.589 -0.001 -0.001 -0.010 0.000 -6.688 -0.001
0.001 -0.001 -6.583 0.000 0.000 0.001 -0.001 -6.683
-0.012 -0.001 0.000 -6.592 0.000 -0.012 -0.001 0.000
0.000 -0.010 0.000 0.000 -6.708 0.000 -0.010 0.000
-6.805 0.000 0.001 -0.012 0.000 -6.885 0.000 0.001
0.000 -6.688 -0.001 -0.001 -0.010 0.000 -6.772 -0.001
0.001 -0.001 -6.683 0.000 0.000 0.001 -0.001 -6.767
-0.012 -0.001 0.000 -6.691 0.000 -0.012 -0.001 0.000
0.000 -0.010 0.000 0.000 -6.805 0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036
0.000 0.001 -0.054 -0.000 0.001 0.000 0.001 -0.053
0.000 -0.002 0.000 0.000 0.001 0.000 -0.002 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006
0.000 0.000 -0.000 -0.002 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.001 0.000 0.000 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
3.140 -0.002 0.004 -0.226 -0.001 -2.108 0.001 -0.003 0.047 0.000 -0.002 0.001 0.000 -0.001 -0.050 0.000
-0.002 4.062 -0.025 -0.005 -0.220 0.001 -2.237 0.012 0.003 0.053 -0.014 0.004 -0.262 -0.001 -0.001 0.015
0.004 -0.025 4.314 0.006 -0.013 -0.003 0.012 -2.739 -0.005 0.009 0.862 -0.143 -0.001 -0.322 -0.001 0.000
-0.226 -0.005 0.006 4.010 0.002 0.055 0.003 -0.005 -2.209 -0.001 0.002 -0.001 -0.001 0.000 -0.264 0.000
-0.001 -0.220 -0.013 0.002 3.142 0.000 0.045 0.008 -0.001 -2.113 -0.007 0.001 -0.051 0.000 0.001 0.003
-2.108 0.001 -0.003 0.055 0.000 2.708 -0.001 0.002 0.073 -0.000 0.001 -0.000 -0.001 0.001 0.050 0.000
0.001 -2.237 0.012 0.003 0.045 -0.001 2.247 -0.003 -0.002 0.073 0.010 -0.002 0.248 0.002 0.001 -0.017
-0.003 0.012 -2.739 -0.005 0.008 0.002 -0.003 2.937 0.004 -0.006 -0.750 0.100 0.002 0.376 0.001 -0.000
0.047 0.003 -0.005 -2.209 -0.001 0.073 -0.002 0.004 2.237 -0.000 -0.001 0.000 0.001 -0.000 0.251 -0.000
0.000 0.053 0.009 -0.001 -2.113 -0.000 0.073 -0.006 -0.000 2.714 0.005 0.000 0.050 0.000 -0.001 -0.003
-0.002 -0.014 0.862 0.002 -0.007 0.001 0.010 -0.750 -0.001 0.005 2.315 -0.469 0.001 0.188 -0.001 -0.000
0.001 0.004 -0.143 -0.001 0.001 -0.000 -0.002 0.100 0.000 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.262 -0.001 -0.001 -0.051 -0.001 0.248 0.002 0.001 0.050 0.001 -0.000 0.279 0.000 0.000 -0.014
-0.001 -0.001 -0.322 0.000 0.000 0.001 0.002 0.376 -0.000 0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000
-0.050 -0.001 -0.001 -0.264 0.001 0.050 0.001 0.001 0.251 -0.001 -0.001 0.000 0.000 -0.000 0.280 -0.000
0.000 0.015 0.000 0.000 0.003 0.000 -0.017 -0.000 -0.000 -0.003 -0.000 0.000 -0.014 -0.000 -0.000 0.001
0.000 -0.000 0.007 0.000 0.000 -0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 0.000
0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 -0.000 0.000 -0.014 0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.73262
E6 (eV) : -19.9537
E8 (eV) : -17.7789
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 389884.26248389508.09874************ -257.83586 -218.01313 -0.50311
Hartree400166.34857399853.61040************ -189.36772 -183.13924 21.46314
E(xc) -2991.09833 -2991.17289 -3009.13245 -0.26770 -0.17631 -0.10415
Local ************************808501.70375 432.28327 403.56959 -23.45154
n-local 306.70366 300.58703 240.44992 1.20433 2.89019 1.98727
augment 3336.92420 3339.00417 3449.07514 0.32731 -1.64348 -0.77726
Kinetic 9877.81869 9869.19214 10133.52782 13.47649 -2.41780 2.32442
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.71109 -39.63911 -26.81250 0.02316 0.01881 -0.01427
-------------------------------------------------------------------------------------
Total -67.34636 -67.49205 -5.82878 -0.15673 1.08864 0.92451
in kB -34.88926 -34.96473 -3.01964 -0.08119 0.56398 0.47895
external pressure = -24.29 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.376E+00 0.296E+00 0.287E+04 0.359E+00 -.265E+00 -.287E+04 0.218E-01 -.298E-01 -.104E+01 0.107E-03 -.175E-03 -.237E-02
0.690E+00 0.663E+00 0.288E+04 -.679E+00 -.650E+00 -.288E+04 -.480E-02 -.149E-01 -.973E+00 -.841E-04 0.109E-03 -.222E-02
0.113E+01 -.203E+00 0.287E+04 -.108E+01 0.220E+00 -.287E+04 -.509E-01 -.202E-01 -.102E+01 -.133E-03 -.726E-04 -.219E-02
0.222E+01 -.379E+00 0.287E+04 -.220E+01 0.405E+00 -.287E+04 -.244E-01 -.232E-01 -.101E+01 -.271E-03 0.973E-04 -.240E-02
0.966E+00 0.108E+01 0.288E+04 -.975E+00 -.106E+01 -.287E+04 0.127E-01 -.285E-01 -.106E+01 -.343E-04 -.904E-04 -.251E-02
0.161E+01 0.219E+01 0.287E+04 -.157E+01 -.212E+01 -.287E+04 -.375E-01 -.652E-01 -.108E+01 -.695E-04 -.529E-04 -.257E-02
0.161E+00 0.196E+01 0.287E+04 -.130E+00 -.192E+01 -.287E+04 -.283E-01 -.449E-01 -.105E+01 0.681E-04 -.205E-03 -.234E-02
0.211E+01 0.483E+00 0.288E+04 -.209E+01 -.488E+00 -.288E+04 -.175E-01 0.106E-01 -.104E+01 -.129E-03 0.757E-04 -.232E-02
-.566E+00 -.129E+01 0.287E+04 0.574E+00 0.130E+01 -.286E+04 -.699E-02 -.144E-01 -.103E+01 0.140E-03 0.190E-04 -.259E-02
-.110E+01 -.176E+01 0.288E+04 0.105E+01 0.176E+01 -.288E+04 0.502E-01 0.143E-02 -.104E+01 0.169E-03 0.606E-05 -.247E-02
-.238E+01 -.319E+00 0.287E+04 0.234E+01 0.316E+00 -.287E+04 0.358E-01 0.414E-02 -.991E+00 0.216E-03 0.295E-04 -.242E-02
0.282E+00 -.203E+01 0.288E+04 -.269E+00 0.205E+01 -.287E+04 -.150E-01 -.173E-01 -.101E+01 -.142E-03 0.917E-04 -.229E-02
-.200E+01 0.123E+01 0.287E+04 0.199E+01 -.122E+01 -.287E+04 0.761E-02 -.138E-01 -.107E+01 0.184E-03 0.183E-04 -.240E-02
-.987E+00 0.329E+00 0.287E+04 0.100E+01 -.307E+00 -.287E+04 -.175E-01 -.194E-01 -.106E+01 -.340E-04 -.420E-04 -.215E-02
-.160E+01 0.153E+00 0.287E+04 0.158E+01 -.162E+00 -.287E+04 0.253E-01 0.123E-01 -.996E+00 0.121E-04 0.147E-03 -.220E-02
0.635E-01 -.541E+00 0.288E+04 -.754E-01 0.554E+00 -.288E+04 0.117E-01 -.103E-01 -.107E+01 0.508E-07 0.484E-04 -.227E-02
0.339E-01 -.167E+01 0.107E+04 -.458E-01 0.169E+01 -.107E+04 0.148E-01 -.312E-01 -.353E+00 -.152E-03 0.555E-04 -.787E-02
-.194E+01 0.648E+00 0.107E+04 0.193E+01 -.616E+00 -.107E+04 0.200E-01 -.414E-01 -.445E+00 -.303E-03 0.642E-04 -.784E-02
-.227E+01 -.199E+01 0.107E+04 0.226E+01 0.205E+01 -.107E+04 0.648E-02 -.572E-01 -.351E+00 -.201E-03 0.147E-04 -.733E-02
0.325E+01 0.419E+00 0.108E+04 -.324E+01 -.376E+00 -.108E+04 0.605E-02 -.477E-01 -.303E+00 0.250E-03 -.133E-03 -.796E-02
-.498E+00 0.140E+01 0.106E+04 0.484E+00 -.141E+01 -.106E+04 0.158E-01 0.850E-02 -.368E+00 -.224E-03 0.278E-03 -.734E-02
0.235E+01 0.321E+01 0.108E+04 -.233E+01 -.323E+01 -.108E+04 -.182E-01 0.253E-01 -.335E+00 0.311E-03 -.860E-04 -.739E-02
0.103E+01 -.142E+01 0.107E+04 -.101E+01 0.142E+01 -.107E+04 -.350E-01 0.440E-02 -.360E+00 0.250E-03 -.275E-04 -.748E-02
0.167E+01 0.218E+01 0.107E+04 -.162E+01 -.219E+01 -.107E+04 -.473E-01 0.201E-01 -.404E+00 0.186E-03 -.881E-04 -.801E-02
-.310E+01 0.606E+00 0.107E+04 0.308E+01 -.541E+00 -.107E+04 0.109E-01 -.650E-01 -.432E+00 -.201E-03 -.532E-04 -.735E-02
-.286E+00 -.546E+01 0.106E+04 0.300E+00 0.549E+01 -.106E+04 -.174E-01 -.329E-01 -.352E+00 0.184E-03 -.235E-03 -.773E-02
0.164E+01 0.717E+00 0.108E+04 -.162E+01 -.714E+00 -.108E+04 -.205E-01 -.338E-02 -.328E+00 0.248E-03 -.224E-03 -.755E-02
0.241E+01 -.501E+01 0.106E+04 -.239E+01 0.502E+01 -.106E+04 -.118E-01 -.227E-01 -.361E+00 0.173E-03 -.181E-03 -.827E-02
-.249E+01 0.366E+01 0.107E+04 0.251E+01 -.366E+01 -.107E+04 -.179E-01 -.569E-02 -.389E+00 -.298E-03 0.227E-03 -.796E-02
-.671E+00 0.673E+00 0.106E+04 0.654E+00 -.693E+00 -.106E+04 0.186E-01 0.142E-01 -.422E+00 -.179E-03 0.191E-03 -.802E-02
-.117E+01 0.466E+01 0.107E+04 0.113E+01 -.466E+01 -.107E+04 0.366E-01 0.683E-03 -.419E+00 -.203E-03 0.242E-03 -.736E-02
0.398E+00 -.215E+01 0.105E+04 -.378E+00 0.203E+01 -.105E+04 -.218E-01 0.116E+00 -.527E+00 0.153E-03 -.398E-04 -.832E-02
0.930E+01 0.162E+02 -.735E+03 -.924E+01 -.163E+02 0.735E+03 -.600E-01 0.203E-01 0.354E+00 0.233E-03 -.247E-03 -.721E-02
0.148E+02 -.455E+01 -.729E+03 -.148E+02 0.455E+01 0.729E+03 0.160E-01 -.118E-02 0.396E+00 0.451E-03 -.644E-03 -.746E-02
0.827E+01 0.896E+01 -.750E+03 -.837E+01 -.895E+01 0.750E+03 0.123E+00 0.571E-03 0.479E+00 0.616E-03 -.394E-03 -.719E-02
0.125E+01 -.322E+01 -.759E+03 -.128E+01 0.318E+01 0.759E+03 0.383E-01 0.374E-01 0.436E+00 -.379E-03 -.273E-04 -.727E-02
0.343E+01 0.137E+02 -.774E+03 -.339E+01 -.137E+02 0.773E+03 -.377E-01 -.171E-01 0.391E+00 -.668E-03 0.583E-03 -.723E-02
-.461E+01 -.619E+01 -.776E+03 0.460E+01 0.617E+01 0.775E+03 0.110E-01 0.128E-01 0.418E+00 -.655E-03 0.273E-03 -.716E-02
0.259E+01 0.516E+01 -.775E+03 -.259E+01 -.517E+01 0.775E+03 -.683E-02 0.231E-02 0.407E+00 0.235E-03 0.451E-04 -.710E-02
0.671E+01 -.516E+01 -.770E+03 -.669E+01 0.524E+01 0.769E+03 -.235E-01 -.881E-01 0.388E+00 -.402E-03 0.970E-04 -.748E-02
-.160E+02 -.676E+01 -.750E+03 0.160E+02 0.671E+01 0.749E+03 -.241E-01 0.379E-01 0.397E+00 -.494E-03 0.123E-03 -.712E-02
-.713E+01 0.140E+02 -.745E+03 0.725E+01 -.140E+02 0.744E+03 -.141E+00 -.694E-02 0.475E+00 -.563E-03 0.391E-03 -.720E-02
-.108E+01 -.703E+01 -.725E+03 0.101E+01 0.704E+01 0.725E+03 0.599E-01 -.409E-03 0.271E+00 0.419E-03 -.522E-03 -.732E-02
-.106E+02 0.563E+01 -.773E+03 0.105E+02 -.567E+01 0.773E+03 0.438E-01 0.399E-01 0.351E+00 -.296E-03 0.266E-03 -.715E-02
-.617E+01 -.165E+02 -.757E+03 0.618E+01 0.165E+02 0.757E+03 -.140E-01 -.662E-01 0.403E+00 0.504E-03 -.824E-04 -.719E-02
-.215E+01 -.187E+01 -.781E+03 0.210E+01 0.187E+01 0.781E+03 0.360E-01 -.773E-02 0.413E+00 0.752E-03 -.351E-04 -.721E-02
0.467E+01 -.198E+02 -.785E+03 -.466E+01 0.195E+02 0.785E+03 -.129E-01 0.213E+00 0.242E-01 0.556E-03 -.291E-03 -.740E-02
-.351E+01 0.676E+01 -.780E+03 0.354E+01 -.675E+01 0.780E+03 -.343E-01 -.299E-01 0.398E+00 -.320E-03 0.473E-03 -.732E-02
0.162E+02 0.582E+02 -.244E+04 -.159E+02 -.586E+02 0.244E+04 -.346E+00 0.431E+00 0.732E+00 -.118E-04 -.102E-03 -.229E-02
0.288E+02 0.556E+02 -.260E+04 -.288E+02 -.558E+02 0.260E+04 -.371E-01 0.137E+00 0.983E+00 -.225E-03 0.175E-03 -.222E-02
0.679E+02 0.527E+02 -.249E+04 -.684E+02 -.536E+02 0.249E+04 0.481E+00 0.894E+00 0.197E+01 0.381E-03 -.510E-03 -.215E-02
-.757E+01 0.686E+02 -.258E+04 0.761E+01 -.686E+02 0.258E+04 -.456E-01 -.118E-01 0.781E+00 -.429E-03 0.539E-03 -.189E-02
0.263E+02 -.809E+02 -.245E+04 -.259E+02 0.818E+02 0.244E+04 -.515E+00 -.864E+00 0.265E+01 0.490E-03 -.521E-03 -.170E-02
0.147E+02 -.236E+02 -.262E+04 -.148E+02 0.238E+02 0.262E+04 0.811E-01 -.157E+00 0.917E+00 0.496E-04 0.140E-03 -.146E-02
0.509E+02 -.213E+02 -.256E+04 -.514E+02 0.215E+02 0.256E+04 0.478E+00 -.232E+00 0.129E+01 -.125E-03 -.317E-03 -.176E-02
0.784E+01 0.770E+01 -.263E+04 -.787E+01 -.764E+01 0.263E+04 0.343E-01 -.667E-01 0.983E+00 -.651E-03 0.298E-03 -.187E-02
0.879E+01 0.111E+02 -.263E+04 -.885E+01 -.112E+02 0.263E+04 0.622E-01 0.132E+00 0.974E+00 0.530E-03 -.971E-04 -.202E-02
-.102E+02 0.120E+02 -.261E+04 0.100E+02 -.120E+02 0.261E+04 0.165E+00 0.332E-02 0.975E+00 0.329E-05 -.101E-03 -.170E-02
-.307E+02 0.182E+02 -.262E+04 0.307E+02 -.182E+02 0.262E+04 0.172E-01 0.211E-02 0.942E+00 0.126E-03 0.241E-03 -.160E-02
-.797E+02 0.241E+02 -.253E+04 0.797E+02 -.242E+02 0.253E+04 -.157E-02 0.938E-01 0.431E+00 -.364E-03 0.292E-03 -.190E-02
-.167E+02 -.305E+02 -.262E+04 0.167E+02 0.305E+02 0.262E+04 -.349E-01 -.132E-01 0.102E+01 -.518E-04 0.116E-03 -.216E-02
-.422E+02 -.761E+02 -.246E+04 0.424E+02 0.760E+02 0.246E+04 -.282E+00 0.774E-01 0.567E+00 0.187E-03 -.120E-03 -.219E-02
-.536E+01 -.575E+02 -.261E+04 0.547E+01 0.578E+02 0.261E+04 -.102E+00 -.232E+00 0.103E+01 0.649E-03 -.632E-04 -.174E-02
-.447E+02 -.286E+02 -.260E+04 0.447E+02 0.287E+02 0.260E+04 0.139E-01 -.315E-01 0.101E+01 -.569E-03 0.371E-04 -.189E-02
-.918E+01 0.265E+02 -.216E+03 0.857E+01 -.266E+02 0.209E+03 0.799E+00 -.372E+00 0.740E+01 -.182E-04 0.158E-04 0.270E-03
-.196E+02 0.421E+01 -.233E+03 0.200E+02 -.587E+01 0.228E+03 -.588E+00 0.151E+01 0.593E+01 -.630E-06 -.119E-04 0.251E-03
-.131E+02 0.443E+02 -.322E+03 0.184E+02 -.495E+02 0.326E+03 -.487E+01 0.493E+01 -.419E+01 0.489E-04 -.440E-04 0.285E-03
0.265E+02 -.850E+02 -.345E+03 -.273E+02 0.918E+02 0.350E+03 0.684E+00 -.694E+01 -.426E+01 0.238E-04 -.436E-06 0.283E-03
-.111E+03 -.238E+03 -.169E+04 0.114E+03 0.273E+03 0.170E+04 -.308E+01 -.341E+02 -.588E+01 0.243E-05 -.672E-04 0.153E-02
0.157E+03 -.236E+02 -.181E+04 -.179E+03 0.111E+02 0.178E+04 0.219E+02 0.134E+02 0.324E+02 0.105E-03 -.247E-03 0.175E-02
-.180E+03 0.246E+03 -.170E+04 0.201E+03 -.274E+03 0.172E+04 -.213E+02 0.290E+02 -.236E+02 -.106E-03 0.646E-04 0.141E-02
0.268E+03 0.851E+02 -.170E+04 -.314E+03 -.947E+02 0.170E+04 0.463E+02 0.942E+01 -.379E+01 0.673E-04 -.722E-04 0.143E-02
-.143E+03 -.620E+02 -.181E+04 0.143E+03 0.668E+02 0.183E+04 -.528E+00 -.492E+01 -.178E+02 -.334E-04 -.453E-04 0.139E-02
-----------------------------------------------------------------------------------------------
-.392E+02 -.118E+02 0.134E+02 0.313E-12 -.313E-12 0.409E-11 0.392E+02 0.118E+02 -.132E+02 0.648E-04 -.384E-03 -.299E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99658 6.36466 0.02478 0.004647 0.001445 -0.005410
9.61366 8.76631 0.01932 0.006453 -0.001296 0.007114
8.22830 6.36641 0.03089 0.002022 -0.003463 -0.009128
6.84075 8.76515 0.03761 0.000151 0.002470 -0.002465
12.38063 3.96374 0.02558 0.003800 -0.003280 -0.013085
10.99916 1.56097 0.03407 -0.001758 0.002477 -0.003185
9.61345 3.96463 0.03070 0.002359 -0.002875 -0.005970
2.68303 1.56205 0.01842 -0.002638 0.005107 -0.004736
15.15675 8.76566 0.04226 0.001177 0.000014 -0.004275
13.76779 6.36738 0.02323 0.003239 -0.000710 -0.004928
12.38232 8.76588 0.02700 0.001652 0.000876 0.003504
5.45623 6.36599 0.02894 -0.002279 -0.000015 -0.015033
8.22693 1.56275 0.03083 0.001424 -0.000936 -0.000802
6.84384 3.96321 0.03108 -0.000651 0.002019 -0.016123
5.45540 1.56162 0.02632 0.005914 0.002718 -0.006372
4.06900 3.96328 0.01981 -0.000222 0.002389 -0.020886
12.38199 7.16029 2.32019 0.002446 -0.007082 0.002794
10.99512 4.75592 2.32670 0.006137 -0.008326 -0.008452
9.61270 7.16268 2.32147 -0.003014 -0.004674 -0.000897
13.76575 4.75833 2.30635 0.008333 -0.004720 -0.000056
10.99767 9.55908 2.32574 0.001372 -0.001394 0.004944
4.06747 2.35557 2.31213 -0.006798 0.000999 -0.010728
8.22945 9.55965 2.32095 -0.007259 0.005001 -0.002686
12.38135 2.35042 2.32079 0.002054 0.000506 0.003523
8.22716 4.75912 2.32645 -0.009266 -0.000735 -0.008110
6.83803 7.15725 2.33143 -0.003356 -0.001832 -0.000558
5.45386 4.75611 2.31353 -0.007404 -0.000562 0.003248
15.15686 7.15728 2.32869 0.002382 -0.010099 0.004141
9.61444 2.35229 2.32812 0.000707 -0.003796 0.002443
13.76815 9.55837 2.33107 0.001768 -0.005249 0.003627
6.84242 2.35582 2.32521 -0.008059 -0.000052 -0.005313
16.54204 9.54674 2.34635 -0.001571 -0.007594 0.004206
5.45543 3.14161 4.56644 0.002112 0.009407 0.002213
4.06030 5.54471 4.55574 0.013435 -0.002024 0.026165
2.66387 3.14287 4.55862 0.020900 0.004677 0.002197
12.37448 5.54622 4.57033 0.005835 -0.005852 -0.012385
6.84375 0.75289 4.58878 -0.000372 -0.008133 -0.006866
10.99630 7.95169 4.58423 -0.004733 -0.008589 -0.005382
4.06568 0.75277 4.58191 -0.008149 -0.009636 -0.015194
13.76785 7.95880 4.58227 -0.003295 -0.015712 -0.000916
9.61338 5.54677 4.58188 -0.016757 -0.006639 -0.008983
8.23898 3.14597 4.58410 -0.022144 0.007054 -0.010921
6.83541 5.54500 4.57413 -0.009246 0.002874 0.030957
10.99156 3.14266 4.59206 -0.009061 0.003196 -0.006409
8.22517 7.96051 4.57824 -0.004181 -0.023473 0.005998
1.28970 0.74427 4.59012 -0.006088 -0.007357 -0.008181
5.45346 7.93309 4.62036 -0.000669 -0.025972 0.014039
9.61398 0.74525 4.59734 -0.005580 -0.011527 -0.003990
6.84782 3.91597 6.85834 -0.000268 0.009672 0.042332
5.44948 1.53226 6.88439 0.006411 0.007398 -0.026262
4.03735 3.90799 6.81094 0.024376 -0.004646 0.033045
8.22612 1.53733 6.90008 -0.015699 -0.002596 -0.011907
5.44642 6.31818 6.88631 -0.014782 -0.014115 0.062518
15.14423 8.74533 6.90155 -0.001596 -0.008822 -0.014115
13.74090 6.34709 6.83700 0.007709 -0.019312 0.023970
12.37602 8.74750 6.88865 -0.000955 -0.008369 -0.012213
2.66861 1.53172 6.88154 0.004436 0.000915 -0.015913
12.36632 3.94020 6.88044 -0.001891 -0.007865 -0.023665
10.99049 1.54064 6.89911 -0.011605 -0.005585 -0.012767
9.60918 3.93970 6.91297 -0.015634 -0.005296 -0.017661
9.60899 8.74515 6.88599 -0.020460 -0.022597 -0.024449
8.23380 6.35017 6.84731 -0.032720 -0.060018 0.093883
6.83964 8.74752 6.89967 0.003940 -0.026629 -0.030267
10.98991 6.34534 6.88722 -0.002943 -0.014356 -0.038040
8.43034 3.37206 9.51395 0.184075 -0.469885 0.297707
8.11375 5.33411 8.89271 -0.146582 -0.156615 0.833826
5.47476 4.88622 9.63274 0.409089 -0.288047 0.447532
4.80591 6.28616 9.64290 -0.057523 -0.148800 -0.018627
8.02524 5.63236 9.87779 0.172311 0.383245 0.401278
4.87194 5.46226 9.11772 -0.422929 0.836023 -0.201254
8.55944 3.29177 10.50250 -0.418633 0.482700 -0.087668
6.30981 4.33665 11.11844 0.109640 -0.159082 0.141117
7.75490 4.60493 11.14493 0.286462 -0.156943 -1.735090
-----------------------------------------------------------------------------------
total drift: -0.000472 -0.000205 -0.004874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0965420824 eV
energy without entropy= -455.0970467679 energy(sigma->0) = -455.09671031
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.203 7.792
8 0.374 0.213 7.203 7.791
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.365 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.197 7.838
34 0.366 0.274 7.199 7.840
35 0.367 0.275 7.196 7.838
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.197 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.366 0.273 7.197 7.836
41 0.365 0.272 7.199 7.837
42 0.366 0.272 7.199 7.837
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.189 7.829
48 0.365 0.273 7.198 7.836
49 0.376 0.217 7.216 7.809
50 0.375 0.214 7.203 7.793
51 0.372 0.214 7.212 7.799
52 0.376 0.216 7.201 7.794
53 0.355 0.220 7.193 7.768
54 0.374 0.212 7.208 7.793
55 0.376 0.214 7.209 7.799
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.215 7.201 7.791
60 0.375 0.216 7.207 7.799
61 0.376 0.215 7.202 7.792
62 0.380 0.223 7.212 7.815
63 0.373 0.211 7.207 7.791
64 0.375 0.214 7.203 7.792
65 1.138 0.612 0.336 2.087
66 1.088 0.615 0.303 2.006
67 1.157 0.690 0.355 2.202
68 1.170 0.616 0.348 2.133
69 0.150 0.633 0.000 0.783
70 0.147 0.641 0.000 0.788
71 0.151 0.629 0.000 0.780
72 0.153 0.628 0.000 0.781
73 0.523 0.665 0.095 1.283
--------------------------------------------------
tot 29.36 21.34 462.27 512.96
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 -0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5809.718
User time (sec): 4765.921
System time (sec): 1043.797
Elapsed time (sec): 5820.668
Maximum memory used (kb): 202564.
Average memory used (kb): N/A
Minor page faults: 598995
Major page faults: 8
Voluntary context switches: 3230