iterations/neb1_max2_image02_iter32_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:14:41
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
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 26 2.80 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 15 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 0.000- 9 2.77 4 2.77 16 2.77 10 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 20 2.77 23 2.77 24 2.77
21 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 18 2.77 46 2.77 22 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 27 2.77 18 2.77 42 2.77 26 2.77 29 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 47 2.78
23 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 27 2.77 30 2.77
47 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 31 2.77 18 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 17 2.77 31 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 25 2.77 30 2.77 27 2.77 21 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 39 2.77 43 2.77 42 2.77 34 2.77
35 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 47 2.78 40 2.78
43 2.78 53 2.78 51 2.80 55 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.77 39 2.77 44 2.77 51 2.77 46 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 38 2.77 21 2.77 39 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 40 2.77 41 2.77 45 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 21 2.77 33 2.77 22 2.77 37 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.76 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 37 2.77 44 2.77 25 2.77 33 2.77 41 2.77
43 2.78 49 2.78 60 2.79 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 33 2.77 47 2.77 41 2.78 42 2.78 34 2.78
62 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 2.77 42 2.77 36 2.77 60 2.77
18 2.78 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 62 2.75 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 47 2.77 38 2.77
43 2.79 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77
26 2.78 34 2.78 63 2.80 54 2.81
48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 51 2.79 60 2.79
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.78 49 2.79 33 2.79 53 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 34 2.78 49 2.79 55 2.79 51 2.79 43 2.79
62 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.77 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.411 0.236- 58 2.75 59 2.76 64 2.77 44 2.77 66 2.77 52 2.78 42 2.79 49 2.79
41 2.80 62 2.81
61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.12 61 2.74 45 2.75 64 2.75 41 2.76 63 2.76 43 2.78 53 2.80
60 2.81 49 2.82
63 0.161 0.912 0.237- 62 2.76 57 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.533 0.416 0.322- 69 1.00 66 1.58
66 0.456 0.566 0.299- 69 1.01 65 1.58 62 2.12 49 2.73 60 2.77
67 0.248 0.507 0.328- 70 0.99 68 1.54
68 0.103 0.640 0.328- 70 0.98 67 1.54
69 0.438 0.497 0.317- 65 1.00 66 1.01
70 0.151 0.542 0.319- 68 0.98 67 0.99
71 0.599 0.355 0.381-
72 0.342 0.485 0.394-
73 0.482 0.434 0.412-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660895930 0.663040900 0.000634180
0.411097010 0.913016280 0.000522860
0.411014620 0.663101010 0.000546150
0.160823950 0.913093280 0.000792530
0.910939360 0.412891890 0.000668470
0.911216900 0.162696950 0.001011140
0.661132020 0.412857010 0.000676410
0.161066420 0.163094610 0.000777980
0.910920350 0.913011510 0.000963500
0.910636920 0.663169880 0.000526980
0.660905700 0.912906840 0.000754510
0.160852860 0.663074810 0.000466820
0.661105840 0.162675590 0.000873420
0.411170380 0.412785960 0.000583550
0.411102670 0.162800550 0.000901380
0.161018200 0.412845750 0.000551950
0.744506220 0.745854080 0.079748850
0.744854460 0.495598760 0.079622290
0.494591750 0.746173310 0.079552060
0.994594650 0.495851750 0.079449370
0.494686710 0.995820890 0.079929740
0.244940190 0.246239250 0.079954380
0.244623500 0.996414690 0.079595230
0.995082470 0.245835530 0.079942160
0.494672140 0.495807610 0.079391690
0.244432460 0.745917100 0.079464130
0.244617630 0.495762940 0.079333140
0.994568630 0.745695160 0.079629720
0.744872210 0.245514620 0.079828050
0.744484840 0.995801010 0.080019290
0.494644360 0.245871290 0.079863180
0.994853920 0.995449630 0.080211900
0.328575230 0.328724990 0.157572620
0.077848560 0.578566490 0.156717130
0.078259020 0.328605250 0.157592870
0.828038130 0.578290590 0.157217820
0.578103870 0.078875870 0.157847080
0.577991230 0.828997070 0.157593310
0.327922220 0.079217560 0.157706840
0.827791900 0.829388920 0.157470100
0.578827060 0.578587290 0.156878340
0.578893760 0.328374760 0.157146300
0.328316360 0.578809370 0.156505800
0.829155150 0.327742960 0.157387480
0.327094900 0.830814900 0.156753170
0.078035420 0.078960240 0.157795660
0.078146620 0.828778190 0.157622970
0.828314780 0.078656100 0.157902060
0.411769950 0.411075720 0.235309020
0.411707490 0.160935360 0.237032400
0.160037920 0.411452010 0.235787610
0.661893850 0.161457110 0.236949710
0.160966420 0.662664910 0.235033420
0.911051070 0.912010900 0.237132610
0.909508250 0.662715270 0.235546740
0.661156860 0.912143820 0.237002680
0.161327180 0.161299400 0.236995970
0.910992940 0.411706530 0.236676900
0.911548740 0.161509880 0.237126660
0.663532940 0.411289990 0.235641990
0.411340580 0.912460910 0.236755060
0.411592090 0.665560740 0.233928630
0.161483690 0.912379940 0.236851780
0.661473550 0.662109550 0.236625420
0.533205980 0.416370100 0.321877350
0.455626400 0.565674620 0.299117630
0.248343640 0.507483410 0.328471220
0.103475150 0.640188570 0.327787260
0.438009430 0.496968710 0.316634450
0.150854940 0.541522420 0.319487190
0.599106400 0.354816770 0.381340710
0.342068480 0.484670090 0.394030090
0.481850700 0.433791730 0.412142350
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66089593 0.66304090 0.00063418
0.41109701 0.91301628 0.00052286
0.41101462 0.66310101 0.00054615
0.16082395 0.91309328 0.00079253
0.91093936 0.41289189 0.00066847
0.91121690 0.16269695 0.00101114
0.66113202 0.41285701 0.00067641
0.16106642 0.16309461 0.00077798
0.91092035 0.91301151 0.00096350
0.91063692 0.66316988 0.00052698
0.66090570 0.91290684 0.00075451
0.16085286 0.66307481 0.00046682
0.66110584 0.16267559 0.00087342
0.41117038 0.41278596 0.00058355
0.41110267 0.16280055 0.00090138
0.16101820 0.41284575 0.00055195
0.74450622 0.74585408 0.07974885
0.74485446 0.49559876 0.07962229
0.49459175 0.74617331 0.07955206
0.99459465 0.49585175 0.07944937
0.49468671 0.99582089 0.07992974
0.24494019 0.24623925 0.07995438
0.24462350 0.99641469 0.07959523
0.99508247 0.24583553 0.07994216
0.49467214 0.49580761 0.07939169
0.24443246 0.74591710 0.07946413
0.24461763 0.49576294 0.07933314
0.99456863 0.74569516 0.07962972
0.74487221 0.24551462 0.07982805
0.74448484 0.99580101 0.08001929
0.49464436 0.24587129 0.07986318
0.99485392 0.99544963 0.08021190
0.32857523 0.32872499 0.15757262
0.07784856 0.57856649 0.15671713
0.07825902 0.32860525 0.15759287
0.82803813 0.57829059 0.15721782
0.57810387 0.07887587 0.15784708
0.57799123 0.82899707 0.15759331
0.32792222 0.07921756 0.15770684
0.82779190 0.82938892 0.15747010
0.57882706 0.57858729 0.15687834
0.57889376 0.32837476 0.15714630
0.32831636 0.57880937 0.15650580
0.82915515 0.32774296 0.15738748
0.32709490 0.83081490 0.15675317
0.07803542 0.07896024 0.15779566
0.07814662 0.82877819 0.15762297
0.82831478 0.07865610 0.15790206
0.41176995 0.41107572 0.23530902
0.41170749 0.16093536 0.23703240
0.16003792 0.41145201 0.23578761
0.66189385 0.16145711 0.23694971
0.16096642 0.66266491 0.23503342
0.91105107 0.91201090 0.23713261
0.90950825 0.66271527 0.23554674
0.66115686 0.91214382 0.23700268
0.16132718 0.16129940 0.23699597
0.91099294 0.41170653 0.23667690
0.91154874 0.16150988 0.23712666
0.66353294 0.41128999 0.23564199
0.41134058 0.91246091 0.23675506
0.41159209 0.66556074 0.23392863
0.16148369 0.91237994 0.23685178
0.66147355 0.66210955 0.23662542
0.53320598 0.41637010 0.32187735
0.45562640 0.56567462 0.29911763
0.24834364 0.50748341 0.32847122
0.10347515 0.64018857 0.32778726
0.43800943 0.49696871 0.31663445
0.15085494 0.54152242 0.31948719
0.59910640 0.35481677 0.38134071
0.34206848 0.48467009 0.39403009
0.48185070 0.43379173 0.41214235
position of ions in cartesian coordinates (Angst):
11.00282006 6.36621136 0.01842446
9.61905047 8.76635908 0.01519034
8.23274441 6.36678851 0.01586697
6.84472515 8.76709840 0.02302491
12.38833800 3.96439653 0.01942067
11.00447210 1.56214069 0.02937606
9.61855587 3.96406163 0.01965134
2.68983384 1.56595884 0.02260220
15.16051496 8.76631328 0.02799200
13.77238821 6.36744977 0.01531004
12.38804753 8.76530829 0.02192034
5.45908098 6.36653695 0.01356225
8.23139761 1.56193561 0.02537496
6.84686253 3.96337944 0.01695353
5.46033040 1.56313541 0.02618726
4.07378199 3.96395351 0.01603548
12.38886957 7.16134513 2.31689643
11.00545280 4.75850955 2.31321956
9.61986269 7.16441023 2.31117921
13.77569953 4.76093865 2.30819582
11.00482419 9.56141056 2.32215172
4.08064195 2.36427513 2.32286757
8.23569032 9.56711196 2.31243340
12.39515571 2.36039880 2.32251255
8.23286442 4.76051483 2.30652007
6.84495160 7.16195022 2.30862463
5.46028767 4.76008593 2.30481905
15.16040531 7.15981925 2.31343542
9.61932086 2.35731757 2.31919738
13.77420065 9.56121968 2.32475337
6.84704712 2.36074215 2.32021799
16.54806952 9.55784590 2.33034915
5.46515071 3.15626497 4.57786465
4.07035310 5.55512724 4.55301060
2.68925638 3.15511528 4.57845296
12.38609972 5.55247817 4.56755685
6.84662365 0.75732954 4.58583837
11.00363362 7.95964558 4.57846574
4.07477909 0.76061029 4.58176406
13.77532064 7.96340794 4.57488619
9.62476648 5.55532695 4.55769414
8.23846551 3.15290222 4.56547902
6.84861072 5.55745926 4.54687095
11.00958594 3.14683597 4.57248588
8.23204838 7.97709954 4.55405765
1.30288291 0.75813962 4.58434450
5.46069352 7.95754399 4.57932744
9.61946848 0.75521941 4.58743567
6.84402927 3.94695851 6.83629455
5.45669640 1.54522672 6.88636290
4.05518760 3.95057147 6.85019875
8.23337962 1.55023633 6.88396056
5.45806775 6.36260128 6.82828771
15.15641741 8.75670589 6.88927424
13.75735465 6.36308481 6.84320089
12.38660236 8.75798213 6.88549946
2.68277320 1.54872207 6.88530452
12.38236105 3.95301525 6.87603477
11.00157072 1.55074300 6.88910138
9.63648793 3.94901583 6.84596814
9.61867224 8.76102668 6.87830550
8.25278215 6.39040570 6.79619090
6.84808526 8.76024924 6.88111545
11.00406118 6.35726897 6.87453915
8.21972741 3.99779269 9.35131333
8.18727246 5.43134548 8.69008857
5.56656940 4.87262045 9.54288115
4.69607139 6.14679388 9.52301047
7.61108717 4.77166318 9.19899444
4.67441554 5.19944725 9.28187342
8.60914095 3.40678615 11.07886735
6.47922276 4.65357753 11.44752444
7.74693252 4.16506710 11.97372928
--------------------------------------------------------------------------------------------------------
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 4619 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4224037E+04 (-0.2538295E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14417.791822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432675
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403499.42217325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65131877
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00105893
eigenvalues EBANDS = 2468.81263643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.03677275 eV
energy without entropy = 4224.03571382 energy(sigma->0) = 4224.03641978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.4327645E+04 (-0.3922468E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14417.791822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432675
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403499.42217325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65131877
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00152560
eigenvalues EBANDS = -1858.83289801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.60829502 eV
energy without entropy = -103.60982061 energy(sigma->0) = -103.60880355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3236612E+03 (-0.3022679E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14417.791822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432675
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403499.42217325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65131877
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00947076
eigenvalues EBANDS = -2182.50207050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.26952234 eV
energy without entropy = -427.27899310 energy(sigma->0) = -427.27267926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.8517248E+01 (-0.8416905E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14417.791822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432675
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403499.42217325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65131877
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01090458
eigenvalues EBANDS = -2191.02075261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.78677064 eV
energy without entropy = -435.79767521 energy(sigma->0) = -435.79040550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2936817E+00 (-0.2928920E+00)
number of electron 674.0000009 magnetization 69.8726150
augmentation part 188.3305827 magnetization 53.6132063
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14417.791822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99370E+01 rms(broyden)= 0.99366E+01
rms(prec ) = 0.10014E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432675
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403499.42217325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65131877
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01099529
eigenvalues EBANDS = -2191.31452506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.08045237 eV
energy without entropy = -436.09144766 energy(sigma->0) = -436.08411746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.4675929E+02 (-0.1120412E+02)
number of electron 674.0000009 magnetization 67.2365769
augmentation part 199.3599594 magnetization 50.5034924
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.816191 electrons x Angstroem
Tr[quadrupol] -14405.234094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019489 eV
added-field ion interaction 11.749340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73595E+01 rms(broyden)= 0.73588E+01
rms(prec ) = 0.79176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8855
0.8855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.38214373
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -402668.84196705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11930297
PAW double counting = 52059.69333973 -50351.67382946
entropy T*S EENTRO = 0.00994111
eigenvalues EBANDS = -2901.49777760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.32116514 eV
energy without entropy = -389.33110625 energy(sigma->0) = -389.32447884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11353
total energy-change (2. order) :-0.4254361E+03 (-0.4507212E+02)
number of electron 674.0000008 magnetization 65.7428068
augmentation part 181.1615567 magnetization 46.3961800
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.566721 electrons x Angstroem
Tr[quadrupol] -14410.662571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.261553 eV
added-field ion interaction -349.235336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15080E+02 rms(broyden)= 0.15080E+02
rms(prec ) = 0.20426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5912
1.0399 0.1426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1003.15540292
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403454.24462319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41880593
PAW double counting = 55843.60435669 -54167.29006350
entropy T*S EENTRO = 0.00304371
eigenvalues EBANDS = -2139.89186891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -814.75726491 eV
energy without entropy = -814.76030862 energy(sigma->0) = -814.75827948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10016
total energy-change (2. order) : 0.3180609E+03 (-0.1153065E+02)
number of electron 674.0000009 magnetization 62.8503930
augmentation part 195.7393462 magnetization 50.7645018
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.251214 electrons x Angstroem
Tr[quadrupol] -14419.295058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.148266 eV
added-field ion interaction 99.575002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91381E+01 rms(broyden)= 0.91378E+01
rms(prec ) = 0.10249E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6194
1.3788 0.3212 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1453.07902822
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403196.70572678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.36234474
PAW double counting = 57764.71867254 -56112.74220728
entropy T*S EENTRO = -0.00773212
eigenvalues EBANDS = -2504.88839808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.69633735 eV
energy without entropy = -496.68860522 energy(sigma->0) = -496.69375997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.7377193E+02 (-0.6582653E+01)
number of electron 674.0000009 magnetization 60.0527389
augmentation part 200.0855654 magnetization 50.8904151
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.423130 electrons x Angstroem
Tr[quadrupol] -14396.826950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005238 eV
added-field ion interaction -14.928357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59584E+01 rms(broyden)= 0.59581E+01
rms(prec ) = 0.80492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
1.6940 0.6795 0.3645 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.71869786
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -402568.01114750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.89259463
PAW double counting = 60607.68526300 -58986.45581872
entropy T*S EENTRO = -0.00355035
eigenvalues EBANDS = -2919.23812861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.92440826 eV
energy without entropy = -422.92085792 energy(sigma->0) = -422.92322482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) : 0.3666472E+02 (-0.3963239E+01)
number of electron 674.0000009 magnetization 58.1004982
augmentation part 199.9033183 magnetization 43.9449317
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -2.556657 electrons x Angstroem
Tr[quadrupol] -14427.003585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.191229 eV
added-field ion interaction -105.457133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39994E+01 rms(broyden)= 0.39991E+01
rms(prec ) = 0.58351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
1.7878 0.6337 0.6337 0.3420 0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1248.00393100
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403310.27913488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.99525092
PAW double counting = 61148.75140512 -59520.78938038
entropy T*S EENTRO = -0.03559664
eigenvalues EBANDS = -2061.39384865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.25969209 eV
energy without entropy = -386.22409545 energy(sigma->0) = -386.24782654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) :-0.1138814E+01 (-0.2463513E+01)
number of electron 674.0000009 magnetization 56.5301741
augmentation part 199.4392392 magnetization 40.6339859
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.912263 electrons x Angstroem
Tr[quadrupol] -14440.943452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024347 eV
added-field ion interaction -43.072821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46256E+01 rms(broyden)= 0.46254E+01
rms(prec ) = 0.58874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
2.0705 0.6839 0.4539 0.4539 0.1231 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.55512470
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403543.02077454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.56945352
PAW double counting = 61601.59170698 -59974.97219901
entropy T*S EENTRO = -0.00975670
eigenvalues EBANDS = -1891.59974264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.39850627 eV
energy without entropy = -387.38874957 energy(sigma->0) = -387.39525404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9994
total energy-change (2. order) : 0.1311693E+02 (-0.7459907E+00)
number of electron 674.0000009 magnetization 55.4860353
augmentation part 200.4553371 magnetization 39.0093224
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.246097 electrons x Angstroem
Tr[quadrupol] -14433.435007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001772 eV
added-field ion interaction -11.619545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30767E+01 rms(broyden)= 0.30759E+01
rms(prec ) = 0.39441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
2.0614 0.5571 0.5571 0.4598 0.4598 0.1227 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.03097579
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403357.56143910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.50527557
PAW double counting = 62243.98622121 -60625.71121084
entropy T*S EENTRO = -0.00142780
eigenvalues EBANDS = -2086.01764810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.28157184 eV
energy without entropy = -374.28014404 energy(sigma->0) = -374.28109591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.7362492E+00 (-0.3356410E+00)
number of electron 674.0000009 magnetization 54.7037560
augmentation part 200.9385315 magnetization 38.6984074
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.090012 electrons x Angstroem
Tr[quadrupol] -14426.692741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 2.638574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22992E+01 rms(broyden)= 0.22991E+01
rms(prec ) = 0.29691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6246
2.0773 0.5615 0.5615 0.5995 0.1228 0.4099 0.4099 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.29062943
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403208.35551126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88840504
PAW double counting = 62174.01233986 -60556.11752927
entropy T*S EENTRO = -0.00124124
eigenvalues EBANDS = -2245.75009663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.54532265 eV
energy without entropy = -373.54408141 energy(sigma->0) = -373.54490890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) : 0.6146369E+00 (-0.1622020E+00)
number of electron 674.0000009 magnetization 53.0838295
augmentation part 201.0150191 magnetization 37.5522358
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.189922 electrons x Angstroem
Tr[quadrupol] -14422.564098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001055 eV
added-field ion interaction 6.133945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15471E+01 rms(broyden)= 0.15471E+01
rms(prec ) = 0.18213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.1043 0.7701 0.7701 0.5555 0.4772 0.4772 0.1228 0.2676 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.78518232
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403123.79058310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.95494064
PAW double counting = 62191.75691690 -60574.16840360
entropy T*S EENTRO = -0.01839323
eigenvalues EBANDS = -2330.93802710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.93068574 eV
energy without entropy = -372.91229251 energy(sigma->0) = -372.92455467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.4363078E+01 (-0.1484592E+00)
number of electron 674.0000009 magnetization 51.2766807
augmentation part 201.1765969 magnetization 35.7290167
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.378768 electrons x Angstroem
Tr[quadrupol] -14416.305824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004197 eV
added-field ion interaction 9.972930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12809E+01 rms(broyden)= 0.12808E+01
rms(prec ) = 0.14023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6391
2.0882 0.9343 0.9343 0.5469 0.5469 0.3830 0.3830 0.1228 0.2258 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.62102537
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -402999.99248323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.94399958
PAW double counting = 62251.35105081 -60634.23657608
entropy T*S EENTRO = -0.00742670
eigenvalues EBANDS = -2458.46103471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.29376354 eV
energy without entropy = -377.28633683 energy(sigma->0) = -377.29128797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10475
total energy-change (2. order) :-0.5243106E+01 (-0.1315600E+00)
number of electron 674.0000009 magnetization 48.4058081
augmentation part 201.0802874 magnetization 33.1822126
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.466016 electrons x Angstroem
Tr[quadrupol] -14414.681427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006353 eV
added-field ion interaction 23.393520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13195E+01 rms(broyden)= 0.13195E+01
rms(prec ) = 0.15605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6688
2.0123 1.1664 1.1664 0.6359 0.6359 0.4013 0.3742 0.3742 0.1228 0.2775
0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.03945945
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -402972.55316074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.78634486
PAW double counting = 62235.55016487 -60617.06924811
entropy T*S EENTRO = -0.00828385
eigenvalues EBANDS = -2502.76982705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.53686914 eV
energy without entropy = -382.52858528 energy(sigma->0) = -382.53410785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11318
total energy-change (2. order) :-0.5704812E+01 (-0.2346092E+00)
number of electron 674.0000009 magnetization 45.9137929
augmentation part 200.6291356 magnetization 31.2629170
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.489741 electrons x Angstroem
Tr[quadrupol] -14415.427121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007017 eV
added-field ion interaction 31.890523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10329E+01 rms(broyden)= 0.10329E+01
rms(prec ) = 0.11551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6838
1.7748 1.7748 1.0849 0.6736 0.6736 0.6486 0.3799 0.3799 0.1228 0.2745
0.2323 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.53579842
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403007.47939384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.24691095
PAW double counting = 62175.31664118 -60554.03961066
entropy T*S EENTRO = -0.00583708
eigenvalues EBANDS = -2481.30387158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.24168118 eV
energy without entropy = -388.23584411 energy(sigma->0) = -388.23973549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.3492002E+01 (-0.1108383E+00)
number of electron 674.0000009 magnetization 44.2724074
augmentation part 200.4617487 magnetization 30.0989983
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.550604 electrons x Angstroem
Tr[quadrupol] -14415.486956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008869 eV
added-field ion interaction 37.496543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71005E+00 rms(broyden)= 0.71004E+00
rms(prec ) = 0.77202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6829
1.9383 1.9383 0.9423 0.6755 0.6755 0.7128 0.4109 0.4109 0.3624 0.1228
0.2509 0.2509 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.13996634
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403017.00218952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.77536209
PAW double counting = 62155.72790901 -60533.48791649
entropy T*S EENTRO = -0.01233879
eigenvalues EBANDS = -2479.36215677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.73368270 eV
energy without entropy = -391.72134391 energy(sigma->0) = -391.72956977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) :-0.2568568E+01 (-0.3844032E-01)
number of electron 674.0000009 magnetization 41.5975562
augmentation part 200.4694282 magnetization 27.9854696
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.576137 electrons x Angstroem
Tr[quadrupol] -14415.031021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009711 eV
added-field ion interaction 39.235353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66532E+00 rms(broyden)= 0.66531E+00
rms(prec ) = 0.74739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7063
2.1289 2.1289 0.7023 0.7023 0.7449 0.7449 0.7639 0.4246 0.4246 0.1228
0.3161 0.2675 0.2307 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.87793434
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403007.69829831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.73513308
PAW double counting = 62147.12484624 -60525.01813730
entropy T*S EENTRO = -0.01606000
eigenvalues EBANDS = -2490.79534990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.30225043 eV
energy without entropy = -394.28619043 energy(sigma->0) = -394.29689709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11413
total energy-change (2. order) :-0.3447872E+01 (-0.8146913E-01)
number of electron 674.0000009 magnetization 38.7783019
augmentation part 200.4717218 magnetization 26.2269019
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.560056 electrons x Angstroem
Tr[quadrupol] -14414.965247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009176 eV
added-field ion interaction 38.140244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66505E+00 rms(broyden)= 0.66504E+00
rms(prec ) = 0.74407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7180
2.2601 2.2601 0.9498 0.9498 0.6841 0.6841 0.6901 0.4009 0.4009 0.4226
0.1228 0.2798 0.2527 0.2268 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.78336038
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403007.88743126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.15503487
PAW double counting = 62094.77780307 -60472.48703278
entropy T*S EENTRO = -0.01753135
eigenvalues EBANDS = -2490.56200660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.75012224 eV
energy without entropy = -397.73259090 energy(sigma->0) = -397.74427846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11706
total energy-change (2. order) :-0.2494566E+01 (-0.8321925E-01)
number of electron 674.0000009 magnetization 34.6202285
augmentation part 200.4495155 magnetization 23.1416290
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.527337 electrons x Angstroem
Tr[quadrupol] -14415.291867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008136 eV
added-field ion interaction 32.765294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58165E+00 rms(broyden)= 0.58164E+00
rms(prec ) = 0.63078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7563
2.4517 2.4517 1.2085 1.2085 0.6720 0.6720 0.6575 0.6575 0.3940 0.3940
0.1228 0.3189 0.2618 0.2372 0.1857 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.40945059
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403020.16695024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.39275084
PAW double counting = 62031.86984213 -60409.22556694
entropy T*S EENTRO = -0.02149565
eigenvalues EBANDS = -2473.99040035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.24468820 eV
energy without entropy = -400.22319256 energy(sigma->0) = -400.23752299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12354
total energy-change (2. order) :-0.3285558E+01 (-0.1361350E+00)
number of electron 674.0000009 magnetization 29.1889622
augmentation part 200.3357766 magnetization 19.0399566
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.418209 electrons x Angstroem
Tr[quadrupol] -14415.997586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005117 eV
added-field ion interaction 18.498093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49557E+00 rms(broyden)= 0.49556E+00
rms(prec ) = 0.53813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8523
4.0365 2.2345 1.4032 1.4032 0.6783 0.6783 0.7221 0.7221 0.4926 0.4038
0.4038 0.1228 0.3057 0.2640 0.2340 0.1859 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.14526907
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403048.27248674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.96099559
PAW double counting = 61955.05585111 -60332.01214033
entropy T*S EENTRO = -0.01392927
eigenvalues EBANDS = -2432.88148719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.53024633 eV
energy without entropy = -403.51631706 energy(sigma->0) = -403.52560324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12880
total energy-change (2. order) :-0.4000775E+01 (-0.1879595E+00)
number of electron 674.0000009 magnetization 26.2252149
augmentation part 200.1271984 magnetization 18.3769497
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.147475 electrons x Angstroem
Tr[quadrupol] -14418.026669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000636 eV
added-field ion interaction 6.523084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69728E+00 rms(broyden)= 0.69726E+00
rms(prec ) = 0.82064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
4.6998 2.4020 1.4674 1.4674 0.6866 0.6866 0.7097 0.7097 0.5800 0.4017
0.4017 0.1228 0.3059 0.2660 0.2387 0.2250 0.1857 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.17473979
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403096.93143585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.95467217
PAW double counting = 61863.15932184 -60239.88030093
entropy T*S EENTRO = -0.02815728
eigenvalues EBANDS = -2373.46754237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.53102119 eV
energy without entropy = -407.50286392 energy(sigma->0) = -407.52163544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.1175307E+01 (-0.5746989E-01)
number of electron 674.0000009 magnetization 25.2941532
augmentation part 200.0071709 magnetization 18.8653818
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.067996 electrons x Angstroem
Tr[quadrupol] -14419.996403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -3.007581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69039E+00 rms(broyden)= 0.69038E+00
rms(prec ) = 0.82107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
4.7128 2.4109 1.4704 1.4704 0.6870 0.6870 0.7088 0.7088 0.5801 0.4017
0.4017 0.1228 0.3056 0.2661 0.2377 0.2226 0.1857 0.1945 0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64457620
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403137.15434225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.16428261
PAW double counting = 61775.17595546 -60151.44655138
entropy T*S EENTRO = -0.02168176
eigenvalues EBANDS = -2324.55624889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.70632859 eV
energy without entropy = -408.68464682 energy(sigma->0) = -408.69910133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.2873561E+00 (-0.7655444E-02)
number of electron 674.0000009 magnetization 25.2994863
augmentation part 199.5916215 magnetization 18.3232130
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.122909 electrons x Angstroem
Tr[quadrupol] -14420.541440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction -10.203759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85887E+00 rms(broyden)= 0.85762E+00
rms(prec ) = 0.10072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7935
4.6932 2.4205 1.4682 1.4682 0.6866 0.6866 0.7104 0.7104 0.5766 0.4020
0.4020 0.1228 0.3050 0.2666 0.2368 0.2213 0.1856 0.1944 0.0566 0.0566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.44809142
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403152.17923925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98816535
PAW double counting = 61744.26738978 -60120.38029238
entropy T*S EENTRO = -0.02395935
eigenvalues EBANDS = -2302.60152171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.99368471 eV
energy without entropy = -408.96972536 energy(sigma->0) = -408.98569826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) : 0.2796900E+00 (-0.3787400E-02)
number of electron 674.0000009 magnetization 21.2984398
augmentation part 199.9698012 magnetization 15.0739737
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.072016 electrons x Angstroem
Tr[quadrupol] -14420.191256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction -7.267891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64326E+00 rms(broyden)= 0.64248E+00
rms(prec ) = 0.76277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8402
5.2376 2.4141 1.5370 1.5370 0.7219 0.7219 0.6867 0.6867 0.6065 0.6065
0.4728 0.4024 0.4024 0.1228 0.3090 0.2627 0.2356 0.2103 0.1858 0.1939
0.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.38424965
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403139.37160926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.26201281
PAW double counting = 61728.32499048 -60104.38063767
entropy T*S EENTRO = -0.02569706
eigenvalues EBANDS = -2318.39498507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.71399469 eV
energy without entropy = -408.68829764 energy(sigma->0) = -408.70542901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14242
total energy-change (2. order) :-0.2337925E+01 (-0.6466033E-01)
number of electron 674.0000009 magnetization 20.0297752
augmentation part 199.6382885 magnetization 14.9217230
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.272554 electrons x Angstroem
Tr[quadrupol] -14421.901585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002173 eV
added-field ion interaction -18.561160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87644E+00 rms(broyden)= 0.87573E+00
rms(prec ) = 0.10528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8369
5.4108 2.4235 1.5749 1.5749 0.8234 0.8234 0.6635 0.6635 0.6879 0.6879
0.4951 0.4018 0.4018 0.3069 0.1228 0.2642 0.2398 0.2282 0.1858 0.1952
0.1306 0.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.08895952
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403160.87280180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41367291
PAW double counting = 61648.58515010 -60024.73920473
entropy T*S EENTRO = -0.01056731
eigenvalues EBANDS = -2286.00480972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05191961 eV
energy without entropy = -411.04135230 energy(sigma->0) = -411.04839717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11463
total energy-change (2. order) : 0.1002630E+00 (-0.6891942E-02)
number of electron 674.0000009 magnetization 19.2656637
augmentation part 199.8607729 magnetization 15.1664671
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.284721 electrons x Angstroem
Tr[quadrupol] -14422.437904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002372 eV
added-field ion interaction -14.292679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71748E+00 rms(broyden)= 0.71722E+00
rms(prec ) = 0.86352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8054
5.4275 2.4269 1.5793 1.5793 0.8346 0.8346 0.6646 0.6646 0.6876 0.6876
0.4962 0.4018 0.4018 0.3069 0.1228 0.2640 0.2382 0.2256 0.1857 0.1951
0.1130 0.1130 0.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.35724185
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403156.30224667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48460700
PAW double counting = 61634.77643514 -60011.00615084
entropy T*S EENTRO = -0.01672571
eigenvalues EBANDS = -2294.73249886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95165666 eV
energy without entropy = -410.93493095 energy(sigma->0) = -410.94608142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10588
total energy-change (2. order) :-0.3415655E+00 (-0.1861102E-02)
number of electron 674.0000009 magnetization 18.9009536
augmentation part 200.0053716 magnetization 15.4499917
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.302296 electrons x Angstroem
Tr[quadrupol] -14422.872025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002673 eV
added-field ion interaction -10.665249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66454E+00 rms(broyden)= 0.66419E+00
rms(prec ) = 0.77484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7983
5.4525 2.4207 1.5863 1.5863 0.8245 0.8245 0.6616 0.6616 0.6914 0.6914
0.4857 0.4022 0.4022 0.3350 0.3350 0.3079 0.1228 0.2635 0.2383 0.2275
0.1858 0.1954 0.1593 0.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.98436972
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403157.62138973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16042888
PAW double counting = 61626.77067922 -60002.96432644
entropy T*S EENTRO = -0.01005736
eigenvalues EBANDS = -2297.10060788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29322216 eV
energy without entropy = -411.28316481 energy(sigma->0) = -411.28986971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10439
total energy-change (2. order) :-0.3198761E+00 (-0.7122887E-03)
number of electron 674.0000009 magnetization 16.9914152
augmentation part 200.0208206 magnetization 13.7302444
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.314463 electrons x Angstroem
Tr[quadrupol] -14423.216421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002893 eV
added-field ion interaction -9.218031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65198E+00 rms(broyden)= 0.65194E+00
rms(prec ) = 0.75351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8423
5.7166 2.3387 1.6002 1.6002 1.2685 1.2685 0.6890 0.6890 0.7313 0.7313
0.5805 0.5805 0.4503 0.3999 0.3999 0.3088 0.1228 0.2644 0.2573 0.2329
0.1956 0.1857 0.1752 0.1752 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.43136881
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403159.25376681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84828029
PAW double counting = 61625.38754129 -60001.57476573
entropy T*S EENTRO = -0.00718096
eigenvalues EBANDS = -2296.93225661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61309831 eV
energy without entropy = -411.60591734 energy(sigma->0) = -411.61070465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12788
total energy-change (2. order) :-0.3864759E+00 (-0.3935514E-02)
number of electron 674.0000009 magnetization 10.4811142
augmentation part 200.0074497 magnetization 7.9699712
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.317030 electrons x Angstroem
Tr[quadrupol] -14423.402681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002940 eV
added-field ion interaction -21.590009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57613E+00 rms(broyden)= 0.57612E+00
rms(prec ) = 0.63813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9702
7.8901 2.1730 1.8986 1.8986 1.6881 1.6881 0.8693 0.8693 0.6866 0.6866
0.6336 0.6336 0.5050 0.3991 0.3991 0.1228 0.3088 0.3088 0.2596 0.2556
0.2338 0.1963 0.1859 0.1792 0.1592 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.05934310
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403167.13598431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44075348
PAW double counting = 61627.92642634 -60004.19973558
entropy T*S EENTRO = -0.00085267
eigenvalues EBANDS = -2276.57720596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.99957418 eV
energy without entropy = -411.99872151 energy(sigma->0) = -411.99928996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15792
total energy-change (2. order) :-0.1315340E+01 (-0.2761439E-01)
number of electron 674.0000009 magnetization 5.0332051
augmentation part 199.7538220 magnetization 3.1294921
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.560509 electrons x Angstroem
Tr[quadrupol] -14426.120174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009191 eV
added-field ion interaction -24.792261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63136E+00 rms(broyden)= 0.63053E+00
rms(prec ) = 0.78241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
12.5570 2.2285 2.2285 2.0824 1.4911 1.4911 0.8088 0.8088 0.6861 0.6861
0.7539 0.6020 0.6020 0.3977 0.3977 0.4007 0.3211 0.3211 0.1228 0.2616
0.2479 0.2336 0.1962 0.1859 0.1757 0.1609 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.85083991
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403190.44710808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22806619
PAW double counting = 61610.27520620 -59986.91583408
entropy T*S EENTRO = 0.01231171
eigenvalues EBANDS = -2249.80607760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31491433 eV
energy without entropy = -413.32722604 energy(sigma->0) = -413.31901823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15267
total energy-change (2. order) :-0.3978934E+00 (-0.1663401E-01)
number of electron 674.0000009 magnetization 6.5756235
augmentation part 199.6294150 magnetization 5.2907202
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.707534 electrons x Angstroem
Tr[quadrupol] -14429.072496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014645 eV
added-field ion interaction -22.851341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58951E+00 rms(broyden)= 0.58918E+00
rms(prec ) = 0.68934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
13.5086 2.2371 2.2371 2.0546 1.5084 1.5084 0.8722 0.8722 0.6827 0.6827
0.7891 0.6450 0.6450 0.5007 0.3986 0.3986 0.3584 0.3147 0.3147 0.1228
0.2624 0.2439 0.2338 0.1962 0.1859 0.1758 0.1607 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.78630628
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403219.23084899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90783504
PAW double counting = 61612.13492235 -59988.95607426
entropy T*S EENTRO = 0.01141322
eigenvalues EBANDS = -2222.85404284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71280778 eV
energy without entropy = -413.72422100 energy(sigma->0) = -413.71661219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14443
total energy-change (2. order) :-0.5561195E+00 (-0.8856512E-02)
number of electron 674.0000009 magnetization 5.5381146
augmentation part 199.7288214 magnetization 4.2416754
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.637120 electrons x Angstroem
Tr[quadrupol] -14429.037127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011875 eV
added-field ion interaction -16.775295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41088E+00 rms(broyden)= 0.41075E+00
rms(prec ) = 0.45861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
15.5724 2.3088 2.3088 2.0204 1.5701 1.5701 0.9741 0.9741 0.6841 0.6841
0.6843 0.6843 0.6574 0.6574 0.3980 0.3980 0.4138 0.3194 0.3194 0.1228
0.2625 0.2479 0.2340 0.2218 0.1962 0.1859 0.1757 0.1608 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.86512254
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403215.04589529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25126580
PAW double counting = 61641.59107061 -60018.55148865
entropy T*S EENTRO = 0.00640270
eigenvalues EBANDS = -2232.87308640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.26892728 eV
energy without entropy = -414.27532998 energy(sigma->0) = -414.27106151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14246
total energy-change (2. order) :-0.1032808E+01 (-0.6829049E-02)
number of electron 674.0000009 magnetization 2.6505522
augmentation part 200.0399521 magnetization 1.9824092
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.654323 electrons x Angstroem
Tr[quadrupol] -14429.091625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012525 eV
added-field ion interaction -36.750848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30727E+00 rms(broyden)= 0.30538E+00
rms(prec ) = 0.33338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
18.5868 2.3430 2.3430 1.9860 1.6134 1.6134 1.0734 1.0734 0.6853 0.6853
0.7568 0.7568 0.6147 0.6147 0.5122 0.3976 0.3976 0.3308 0.3308 0.3069
0.1228 0.2624 0.2457 0.2336 0.1962 0.1859 0.1755 0.1812 0.1606 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.88891950
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403214.23855481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15049377
PAW double counting = 61650.67281586 -60028.03404252
entropy T*S EENTRO = 0.00708757
eigenvalues EBANDS = -2213.23613562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30173482 eV
energy without entropy = -415.30882239 energy(sigma->0) = -415.30409734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13948
total energy-change (2. order) :-0.3770568E+00 (-0.5965076E-02)
number of electron 674.0000009 magnetization 1.5032080
augmentation part 200.1074375 magnetization 1.3539074
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.743836 electrons x Angstroem
Tr[quadrupol] -14429.873921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016187 eV
added-field ion interaction -50.655831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25085E+00 rms(broyden)= 0.25076E+00
rms(prec ) = 0.28864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
20.8492 2.3803 2.3803 1.9050 1.6603 1.6603 1.2329 1.2329 0.8088 0.8088
0.6847 0.6847 0.6252 0.6252 0.6341 0.3983 0.3983 0.4089 0.3185 0.3185
0.1228 0.2793 0.2618 0.2415 0.2337 0.1962 0.1859 0.1758 0.1608 0.1695
0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.98027452
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403216.28205714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62953398
PAW double counting = 61637.54106665 -60015.30288326
entropy T*S EENTRO = 0.00311216
eigenvalues EBANDS = -2196.73551992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67879157 eV
energy without entropy = -415.68190374 energy(sigma->0) = -415.67982896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12354
total energy-change (2. order) :-0.1516434E-01 (-0.2791802E-02)
number of electron 674.0000009 magnetization 1.6975802
augmentation part 200.1339809 magnetization 1.7766640
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.776194 electrons x Angstroem
Tr[quadrupol] -14429.708084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017626 eV
added-field ion interaction -57.491165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21617E+00 rms(broyden)= 0.21617E+00
rms(prec ) = 0.24463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3577
21.4388 2.4238 2.4238 1.6694 1.6694 1.7629 1.3831 1.3831 0.8192 0.8192
0.6839 0.6839 0.6853 0.6343 0.6343 0.4552 0.3985 0.3985 0.3261 0.3261
0.3193 0.1228 0.2644 0.2644 0.2403 0.2336 0.1962 0.1859 0.1760 0.1609
0.1677 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.14350152
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403209.13908998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53504869
PAW double counting = 61642.89244014 -60020.87299178
entropy T*S EENTRO = 0.00183731
eigenvalues EBANDS = -2196.74238324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69395592 eV
energy without entropy = -415.69579323 energy(sigma->0) = -415.69456835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11588
total energy-change (2. order) :-0.2383863E+00 (-0.1633931E-02)
number of electron 674.0000009 magnetization 1.5396849
augmentation part 200.1329913 magnetization 1.5509574
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.763483 electrons x Angstroem
Tr[quadrupol] -14429.349748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017053 eV
added-field ion interaction -56.549743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18615E+00 rms(broyden)= 0.18615E+00
rms(prec ) = 0.21281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
22.0855 2.4363 2.4363 1.8057 1.8057 1.5736 1.5736 1.4333 0.8754 0.8754
0.6839 0.6839 0.6441 0.6441 0.6333 0.6333 0.3978 0.3978 0.4245 0.3434
0.1228 0.3149 0.2960 0.2624 0.2480 0.2368 0.2330 0.1962 0.1859 0.1760
0.1609 0.1674 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.08549641
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403199.35792295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26442157
PAW double counting = 61658.51072913 -60036.60113814
entropy T*S EENTRO = 0.00131692
eigenvalues EBANDS = -2207.32292663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93234225 eV
energy without entropy = -415.93365917 energy(sigma->0) = -415.93278122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.1444861E+00 (-0.1161890E-02)
number of electron 674.0000009 magnetization 0.9128754
augmentation part 200.1399248 magnetization 0.9294783
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.752870 electrons x Angstroem
Tr[quadrupol] -14429.034658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016582 eV
added-field ion interaction -55.763641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16326E+00 rms(broyden)= 0.16325E+00
rms(prec ) = 0.19092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
22.6326 2.2949 2.2949 2.1107 2.1107 1.5500 1.5500 1.3559 0.9313 0.9313
0.6846 0.6846 0.6639 0.6639 0.6256 0.6256 0.5128 0.3979 0.3979 0.3762
0.1228 0.3172 0.3172 0.2930 0.2621 0.2446 0.2367 0.2330 0.1962 0.1859
0.1760 0.1609 0.1673 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.87206934
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403188.07733023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04139813
PAW double counting = 61668.74456079 -60046.96806308
entropy T*S EENTRO = 0.00074768
eigenvalues EBANDS = -2219.17789245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07682839 eV
energy without entropy = -416.07757607 energy(sigma->0) = -416.07707761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10855
total energy-change (2. order) :-0.5996866E-01 (-0.7769111E-03)
number of electron 674.0000009 magnetization 0.5867804
augmentation part 200.1551663 magnetization 0.7132450
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.759333 electrons x Angstroem
Tr[quadrupol] -14428.977693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016868 eV
added-field ion interaction -53.976736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14791E+00 rms(broyden)= 0.14791E+00
rms(prec ) = 0.17522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
22.8711 2.2769 2.2769 2.2557 2.2557 1.5346 1.5346 1.3408 0.9918 0.9918
0.6850 0.6850 0.7303 0.7303 0.6258 0.6258 0.5631 0.3982 0.3982 0.4047
0.1228 0.3241 0.3097 0.3097 0.2634 0.2576 0.2394 0.2330 0.2277 0.1962
0.1859 0.1760 0.1609 0.1673 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.65868817
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403177.97586986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88656407
PAW double counting = 61667.78566872 -60046.10427482
entropy T*S EENTRO = 0.00126774
eigenvalues EBANDS = -2230.87652250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13679704 eV
energy without entropy = -416.13806478 energy(sigma->0) = -416.13721962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11061
total energy-change (2. order) :-0.7047657E-01 (-0.6146387E-03)
number of electron 674.0000009 magnetization 0.4930920
augmentation part 200.1680584 magnetization 0.6630902
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.751610 electrons x Angstroem
Tr[quadrupol] -14428.758353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016527 eV
added-field ion interaction -51.185218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13448E+00 rms(broyden)= 0.13448E+00
rms(prec ) = 0.16002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
22.9426 2.3285 2.3285 2.3658 2.3658 1.5197 1.5197 1.3416 1.0630 1.0630
0.8048 0.8048 0.6847 0.6847 0.6258 0.6258 0.5791 0.3982 0.3982 0.4299
0.3384 0.3384 0.3190 0.1228 0.2862 0.2619 0.2452 0.2337 0.2352 0.0961
0.1962 0.1859 0.1609 0.1673 0.1761 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.45054733
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403166.14525804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73324032
PAW double counting = 61667.23797862 -60045.62265050
entropy T*S EENTRO = 0.00168079
eigenvalues EBANDS = -2245.35049356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20727361 eV
energy without entropy = -416.20895440 energy(sigma->0) = -416.20783387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12080
total energy-change (2. order) :-0.1194681E+00 (-0.1166348E-02)
number of electron 674.0000009 magnetization 0.7447757
augmentation part 200.1840637 magnetization 0.8943316
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.719742 electrons x Angstroem
Tr[quadrupol] -14428.067773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015155 eV
added-field ion interaction -46.867553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97059E-01 rms(broyden)= 0.97058E-01
rms(prec ) = 0.11401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
22.9000 2.4173 2.4173 2.4683 2.4683 1.4910 1.4910 1.4428 1.1352 1.1352
0.8440 0.8440 0.6844 0.6844 0.6304 0.6304 0.5843 0.5843 0.3980 0.3980
0.4213 0.3420 0.1228 0.3150 0.3097 0.2825 0.2619 0.2439 0.2358 0.2329
0.1962 0.1859 0.0961 0.1760 0.1609 0.1672 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.76958448
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403144.38012168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48774554
PAW double counting = 61671.65225356 -60050.14244903
entropy T*S EENTRO = 0.00077814
eigenvalues EBANDS = -2271.20221413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32674170 eV
energy without entropy = -416.32751984 energy(sigma->0) = -416.32700108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11551
total energy-change (2. order) :-0.1315397E+00 (-0.7022845E-03)
number of electron 674.0000009 magnetization 0.9877468
augmentation part 200.1919131 magnetization 1.0418578
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.681730 electrons x Angstroem
Tr[quadrupol] -14427.887080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013597 eV
added-field ion interaction -30.154081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69921E-01 rms(broyden)= 0.69920E-01
rms(prec ) = 0.80193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
22.8601 2.5409 2.5409 2.5793 2.5793 1.5027 1.5027 1.6083 1.1815 1.1815
0.8640 0.8640 0.6843 0.6843 0.6486 0.6486 0.6517 0.6517 0.3980 0.3980
0.4493 0.1228 0.3618 0.3305 0.3114 0.3114 0.2732 0.2625 0.2411 0.2371
0.2328 0.0961 0.1962 0.1859 0.1760 0.1609 0.1670 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.48461443
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403124.87267141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26942272
PAW double counting = 61677.39060215 -60055.94273306
entropy T*S EENTRO = 0.00019277
eigenvalues EBANDS = -2307.27539040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45828138 eV
energy without entropy = -416.45847415 energy(sigma->0) = -416.45834563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11463
total energy-change (2. order) :-0.9671897E-01 (-0.5956133E-03)
number of electron 674.0000009 magnetization 0.9739073
augmentation part 200.2002216 magnetization 0.9246914
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.632923 electrons x Angstroem
Tr[quadrupol] -14426.600938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011720 eV
added-field ion interaction -31.772104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44705E-01 rms(broyden)= 0.44704E-01
rms(prec ) = 0.48407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
22.8567 2.7164 2.7164 2.7733 2.7733 1.6977 1.5363 1.5363 1.2792 1.2792
0.8781 0.8781 0.6845 0.6845 0.7023 0.7023 0.6420 0.6420 0.5668 0.3981
0.3981 0.4377 0.3607 0.1228 0.3298 0.3182 0.2952 0.2717 0.2616 0.2424
0.2362 0.2329 0.0961 0.1962 0.1859 0.1760 0.1609 0.1676 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.86846926
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403102.51527504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07304249
PAW double counting = 61682.34410627 -60060.94710437
entropy T*S EENTRO = -0.00030322
eigenvalues EBANDS = -2327.86561717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55500034 eV
energy without entropy = -416.55469712 energy(sigma->0) = -416.55489927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.6433281E-01 (-0.5024222E-03)
number of electron 674.0000009 magnetization 0.8075910
augmentation part 200.2078641 magnetization 0.7164183
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.595197 electrons x Angstroem
Tr[quadrupol] -14425.801149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010364 eV
added-field ion interaction -26.326583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37015E-01 rms(broyden)= 0.37014E-01
rms(prec ) = 0.39449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
22.8567 4.4991 2.7764 2.7764 2.5260 1.5446 1.5446 1.5259 1.5259 1.3421
0.8805 0.8805 0.6845 0.6845 0.8011 0.8011 0.6408 0.6408 0.6002 0.4638
0.3980 0.3980 0.3881 0.1228 0.3276 0.3276 0.3067 0.2911 0.2627 0.2627
0.2415 0.2329 0.2364 0.0961 0.1962 0.1859 0.1760 0.1609 0.1676 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.31534569
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403082.47068699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91367716
PAW double counting = 61684.12603419 -60062.76896633
entropy T*S EENTRO = -0.00038663
eigenvalues EBANDS = -2353.22203167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61933315 eV
energy without entropy = -416.61894652 energy(sigma->0) = -416.61920427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12108
total energy-change (2. order) :-0.4231424E-01 (-0.8173911E-03)
number of electron 674.0000009 magnetization 0.5491291
augmentation part 200.2157639 magnetization 0.4452499
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.550337 electrons x Angstroem
Tr[quadrupol] -14425.045628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008861 eV
added-field ion interaction -16.132314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41424E-01 rms(broyden)= 0.41421E-01
rms(prec ) = 0.46727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
23.0045 5.9811 2.7677 2.7677 2.4829 1.6538 1.6538 1.5412 1.5412 1.0429
1.0429 0.8658 0.8658 0.6845 0.6845 0.6489 0.6489 0.6673 0.6673 0.6604
0.3980 0.3980 0.4430 0.3696 0.1228 0.3382 0.3083 0.3083 0.2775 0.2626
0.2566 0.2414 0.2329 0.2365 0.0961 0.1962 0.1859 0.1760 0.1609 0.1676
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.51111816
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403058.28038586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75356989
PAW double counting = 61689.52226592 -60068.23894006
entropy T*S EENTRO = -0.00063440
eigenvalues EBANDS = -2387.41632246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66164739 eV
energy without entropy = -416.66101299 energy(sigma->0) = -416.66143592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11245
total energy-change (2. order) :-0.9181187E-01 (-0.3436871E-03)
number of electron 674.0000009 magnetization 0.2763591
augmentation part 200.2126748 magnetization 0.2038585
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.539808 electrons x Angstroem
Tr[quadrupol] -14424.698286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008525 eV
added-field ion interaction -12.602482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41987E-01 rms(broyden)= 0.41985E-01
rms(prec ) = 0.47506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
23.1197 6.9748 2.7386 2.7386 2.3478 1.7511 1.7511 1.5398 1.5398 1.2138
1.2138 0.8726 0.8726 0.6845 0.6845 0.7558 0.7558 0.6365 0.6365 0.6211
0.4931 0.3980 0.3980 0.4184 0.3545 0.1228 0.3265 0.3151 0.3052 0.2757
0.2621 0.2490 0.2414 0.2329 0.2362 0.0961 0.1962 0.1859 0.1760 0.1609
0.1676 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.04128559
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403049.08944723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62611973
PAW double counting = 61692.81910764 -60071.54569504
entropy T*S EENTRO = -0.00062299
eigenvalues EBANDS = -2400.09188839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75345926 eV
energy without entropy = -416.75283627 energy(sigma->0) = -416.75325160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.1056077E+00 (-0.3124150E-03)
number of electron 674.0000009 magnetization 0.2217989
augmentation part 200.2103556 magnetization 0.1811239
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.555900 electrons x Angstroem
Tr[quadrupol] -14423.152212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009041 eV
added-field ion interaction -37.857241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42077E-01 rms(broyden)= 0.42075E-01
rms(prec ) = 0.50324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
23.0972 8.5832 2.6441 2.6441 2.1191 2.1191 1.7615 1.7615 1.5331 1.5331
1.1907 0.8858 0.8858 0.6845 0.6845 0.8190 0.8190 0.6368 0.6368 0.6152
0.6152 0.3980 0.3980 0.4512 0.3726 0.1228 0.3267 0.3267 0.3122 0.2945
0.0961 0.2736 0.2622 0.2470 0.2412 0.2329 0.2364 0.1962 0.1859 0.1760
0.1609 0.1676 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.78601036
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403046.36050550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51923079
PAW double counting = 61693.74608564 -60072.45005888
entropy T*S EENTRO = 0.00074642
eigenvalues EBANDS = -2377.58825725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85906698 eV
energy without entropy = -416.85981340 energy(sigma->0) = -416.85931579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11276
total energy-change (2. order) :-0.6623575E-01 (-0.2145005E-03)
number of electron 674.0000009 magnetization 0.3270453
augmentation part 200.2029390 magnetization 0.2801098
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.550310 electrons x Angstroem
Tr[quadrupol] -14423.869523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008860 eV
added-field ion interaction -22.699218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28717E-01 rms(broyden)= 0.28715E-01
rms(prec ) = 0.30489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
22.9587 9.3862 2.6315 2.6315 2.0572 2.0572 1.8236 1.8236 1.5293 1.5293
1.4174 0.8799 0.8799 0.8438 0.8438 0.6845 0.6845 0.6356 0.6356 0.6088
0.6088 0.5248 0.3980 0.3980 0.3991 0.1228 0.3686 0.3316 0.0961 0.3184
0.3057 0.2961 0.2719 0.2621 0.2461 0.2407 0.2329 0.2364 0.1962 0.1859
0.1760 0.1609 0.1676 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.94421522
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403047.98457170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47407716
PAW double counting = 61694.19419991 -60072.85568244
entropy T*S EENTRO = 0.00167727
eigenvalues EBANDS = -2391.18689957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92530273 eV
energy without entropy = -416.92697999 energy(sigma->0) = -416.92586182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11059
total energy-change (2. order) :-0.3369963E-01 (-0.1152229E-03)
number of electron 674.0000009 magnetization 0.2010539
augmentation part 200.2023569 magnetization 0.1278073
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.569259 electrons x Angstroem
Tr[quadrupol] -14422.833827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009480 eV
added-field ion interaction -42.163899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34835E-01 rms(broyden)= 0.34833E-01
rms(prec ) = 0.42039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
23.2938 6.9592 2.7417 2.4410 2.4410 1.8701 1.5031 1.5031 1.2614 1.2614
0.8234 0.8234 0.8030 0.8030 0.6101 0.6101 0.5815 0.5464 0.5464 0.0906
0.4397 0.4239 0.1291 0.3569 0.3569 0.3110 0.3110 0.1606 0.1674 0.1670
0.1785 0.1860 0.1978 0.2981 0.2770 0.2663 0.2462 0.2333 0.2387 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.47891345
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403048.23294406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44760289
PAW double counting = 61695.96748084 -60074.62718332
entropy T*S EENTRO = 0.00295669
eigenvalues EBANDS = -2371.48351028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95900236 eV
energy without entropy = -416.96195905 energy(sigma->0) = -416.95998792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12678
total energy-change (2. order) : 0.7786859E-01 (-0.3343362E-03)
number of electron 674.0000009 magnetization 0.2100687
augmentation part 200.1427246 magnetization 0.1090368
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.618725 electrons x Angstroem
Tr[quadrupol] -14422.787318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011200 eV
added-field ion interaction -58.750132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52058E-01 rms(broyden)= 0.51857E-01
rms(prec ) = 0.60253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
23.2425 7.3392 2.7496 2.5359 2.5359 1.9727 1.4745 1.4745 1.2579 1.2579
0.8226 0.8226 0.7951 0.7951 0.6001 0.6001 0.5370 0.5370 0.5178 0.5178
0.1006 0.1006 0.4136 0.3600 0.3600 0.1610 0.1674 0.1671 0.1782 0.1860
0.1967 0.3210 0.2863 0.2863 0.3049 0.3049 0.2743 0.2333 0.2363 0.2406
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.89096046
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403065.76998927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60662801
PAW double counting = 61686.22114635 -60064.75956546
entropy T*S EENTRO = 0.00104100
eigenvalues EBANDS = -2337.55903628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88113377 eV
energy without entropy = -416.88217476 energy(sigma->0) = -416.88148076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10465
total energy-change (2. order) :-0.1938331E-01 (-0.3203712E-04)
number of electron 674.0000009 magnetization 0.1784636
augmentation part 200.1358414 magnetization 0.0889878
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.618917 electrons x Angstroem
Tr[quadrupol] -14422.512630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011207 eV
added-field ion interaction -62.461558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54866E-01 rms(broyden)= 0.54851E-01
rms(prec ) = 0.64775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
23.2471 7.3434 2.7687 2.5381 2.5381 1.9971 1.4630 1.4630 1.2486 1.2486
0.7968 0.7968 0.7735 0.7735 0.6300 0.6300 0.3266 0.3266 0.5496 0.5496
0.5461 0.0912 0.0912 0.4343 0.4343 0.3483 0.3483 0.3097 0.3097 0.2949
0.1609 0.1672 0.1672 0.1786 0.1859 0.1968 0.2752 0.2628 0.2451 0.2332
0.2383 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.17952836
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403064.86423554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58986095
PAW double counting = 61686.75726788 -60065.28899541
entropy T*S EENTRO = 0.00050474
eigenvalues EBANDS = -2334.76212948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90051708 eV
energy without entropy = -416.90102182 energy(sigma->0) = -416.90068532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8608
total energy-change (2. order) : 0.4594198E-03 (-0.7237711E-05)
number of electron 674.0000009 magnetization 0.1294888
augmentation part 200.1515493 magnetization 0.0851599
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.619117 electrons x Angstroem
Tr[quadrupol] -14422.409152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011214 eV
added-field ion interaction -64.329020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36842E-01 rms(broyden)= 0.36803E-01
rms(prec ) = 0.44997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
23.2762 7.5728 2.8006 2.5455 2.5455 1.9745 1.4689 1.4689 1.2773 1.2773
0.4564 0.4564 0.8085 0.8085 0.7819 0.7819 0.6339 0.6339 0.5600 0.5600
0.5620 0.4683 0.4401 0.1037 0.1037 0.3529 0.3529 0.3104 0.3104 0.1608
0.1670 0.1674 0.1752 0.1859 0.1969 0.2932 0.2685 0.2685 0.2735 0.2467
0.2334 0.2404 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.31205920
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403064.54278107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58993400
PAW double counting = 61686.88798879 -60065.42291035
entropy T*S EENTRO = 0.00142016
eigenvalues EBANDS = -2333.21344980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90005766 eV
energy without entropy = -416.90147782 energy(sigma->0) = -416.90053104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8102
total energy-change (2. order) :-0.5711026E-02 (-0.9076750E-05)
number of electron 674.0000009 magnetization 0.1499469
augmentation part 200.1433012 magnetization 0.1737372
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.620858 electrons x Angstroem
Tr[quadrupol] -14422.306467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011277 eV
added-field ion interaction -66.362309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45198E-01 rms(broyden)= 0.45129E-01
rms(prec ) = 0.54880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
23.2913 8.3520 2.8570 2.5684 2.5684 1.8588 1.4655 1.4655 1.3926 1.3926
0.2964 0.8954 0.8954 0.8040 0.8040 0.6287 0.6287 0.6205 0.6205 0.5936
0.5615 0.5615 0.4573 0.4168 0.1058 0.1058 0.3602 0.3602 0.3118 0.3118
0.1605 0.1674 0.1670 0.1744 0.1859 0.1970 0.2938 0.2777 0.2777 0.2544
0.2457 0.2333 0.2388 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.27870671
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403064.44805628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58456066
PAW double counting = 61686.84106343 -60065.37750240
entropy T*S EENTRO = 0.00085129
eigenvalues EBANDS = -2331.27307352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90576868 eV
energy without entropy = -416.90661997 energy(sigma->0) = -416.90605244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12507
total energy-change (2. order) :-0.4973422E-01 (-0.7211163E-04)
number of electron 674.0000009 magnetization 0.1058424
augmentation part 200.1554177 magnetization 0.0189335
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.616594 electrons x Angstroem
Tr[quadrupol] -14422.290519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011123 eV
added-field ion interaction -64.066887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38471E-01 rms(broyden)= 0.38326E-01
rms(prec ) = 0.42711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
18.6861 7.9496 2.3920 2.3920 2.2382 2.2382 1.9599 1.3151 1.3151 0.2930
0.9032 0.9032 0.7514 0.6147 0.6147 0.6081 0.6081 0.5462 0.5462 0.4605
0.4605 0.0853 0.0853 0.4092 0.3695 0.3509 0.3236 0.2997 0.2941 0.1625
0.1760 0.1672 0.1669 0.1963 0.2135 0.2733 0.2494 0.2354 0.2417 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.57428241
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403063.44006675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54156136
PAW double counting = 61687.87637700 -60066.40257876
entropy T*S EENTRO = 0.00185067
eigenvalues EBANDS = -2334.59461027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95550291 eV
energy without entropy = -416.95735358 energy(sigma->0) = -416.95611980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10993
total energy-change (2. order) :-0.1821290E-01 (-0.2026969E-04)
number of electron 674.0000009 magnetization 0.0478057
augmentation part 200.1499823 magnetization -0.0377711
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.619614 electrons x Angstroem
Tr[quadrupol] -14422.389917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011232 eV
added-field ion interaction -62.531976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43116E-01 rms(broyden)= 0.43106E-01
rms(prec ) = 0.48721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
19.2848 8.5255 2.3655 2.3655 2.3280 2.2250 2.2250 1.3441 1.3441 1.0054
1.0054 0.2952 0.7298 0.6390 0.6390 0.6084 0.6084 0.5543 0.5543 0.0870
0.0870 0.4609 0.4609 0.4075 0.4075 0.3671 0.1624 0.1672 0.1669 0.1760
0.1963 0.2124 0.3181 0.3181 0.2980 0.2943 0.2734 0.2499 0.2438 0.2355
0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.10908509
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403064.26108955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52990290
PAW double counting = 61688.29827361 -60066.82038903
entropy T*S EENTRO = 0.00148880
eigenvalues EBANDS = -2335.31866906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97371581 eV
energy without entropy = -416.97520460 energy(sigma->0) = -416.97421207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10686
total energy-change (2. order) :-0.2787758E-01 (-0.2307068E-04)
number of electron 674.0000009 magnetization 0.0199102
augmentation part 200.1653087 magnetization -0.0425474
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.619741 electrons x Angstroem
Tr[quadrupol] -14422.434914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011236 eV
added-field ion interaction -60.695687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27199E-01 rms(broyden)= 0.27177E-01
rms(prec ) = 0.30340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
19.4033 8.7985 2.3312 2.3312 2.4642 2.2601 2.2601 1.3608 1.3608 1.1036
1.1036 0.2954 0.6483 0.6483 0.6751 0.6618 0.6618 0.5768 0.5768 0.0851
0.0851 0.4876 0.4293 0.4293 0.4153 0.4153 0.3691 0.3255 0.1626 0.1670
0.1670 0.1760 0.1963 0.2087 0.3030 0.2947 0.2869 0.2737 0.2493 0.2357
0.2400 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.94536913
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403063.51591086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50573850
PAW double counting = 61688.54801020 -60067.07590052
entropy T*S EENTRO = 0.00224383
eigenvalues EBANDS = -2337.89882509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00159339 eV
energy without entropy = -417.00383722 energy(sigma->0) = -417.00234133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9010
total energy-change (2. order) :-0.7492094E-02 (-0.8000007E-05)
number of electron 674.0000009 magnetization 0.0311389
augmentation part 200.1730568 magnetization -0.0039979
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.620017 electrons x Angstroem
Tr[quadrupol] -14422.517775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011246 eV
added-field ion interaction -58.872824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15225E-01 rms(broyden)= 0.15186E-01
rms(prec ) = 0.17595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
19.5453 9.3368 2.3297 2.3297 2.5799 2.3027 2.3027 1.3815 1.3815 1.1343
1.1343 0.2972 0.7178 0.7178 0.7539 0.7539 0.6553 0.5655 0.5655 0.5536
0.0857 0.0857 0.4608 0.4282 0.4282 0.3976 0.3747 0.3535 0.3252 0.1626
0.1670 0.1670 0.1758 0.1965 0.2072 0.3037 0.2956 0.2752 0.2708 0.2357
0.2492 0.2400 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.76822210
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403063.25828460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50071280
PAW double counting = 61688.11747921 -60066.64674245
entropy T*S EENTRO = 0.00236411
eigenvalues EBANDS = -2339.98051807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00908548 eV
energy without entropy = -417.01144959 energy(sigma->0) = -417.00987352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8026
total energy-change (2. order) :-0.3911751E-02 (-0.7393218E-05)
number of electron 674.0000009 magnetization 0.0446878
augmentation part 200.1715183 magnetization 0.0140256
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.621043 electrons x Angstroem
Tr[quadrupol] -14422.524007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011284 eV
added-field ion interaction -58.970172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13688E-01 rms(broyden)= 0.13683E-01
rms(prec ) = 0.16471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
19.7349 9.7503 2.3555 2.3555 2.5684 2.3105 2.3105 1.4551 1.4551 1.0941
1.0941 0.3083 0.7937 0.7937 0.7812 0.7812 0.7025 0.6006 0.5683 0.5683
0.5376 0.0868 0.0868 0.4278 0.4278 0.4229 0.3972 0.3739 0.3486 0.1622
0.1763 0.1673 0.1669 0.1965 0.2057 0.3239 0.3049 0.2953 0.2743 0.2654
0.2490 0.2357 0.2401 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.67083686
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403063.44935498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50057516
PAW double counting = 61687.72431186 -60066.25230270
entropy T*S EENTRO = 0.00180905
eigenvalues EBANDS = -2339.69655392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01299723 eV
energy without entropy = -417.01480629 energy(sigma->0) = -417.01360025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7614
total energy-change (2. order) :-0.1217840E-02 (-0.6366981E-05)
number of electron 674.0000009 magnetization 0.0672922
augmentation part 200.1699969 magnetization 0.0390349
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.620719 electrons x Angstroem
Tr[quadrupol] -14422.629406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011272 eV
added-field ion interaction -57.087411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14348E-01 rms(broyden)= 0.14345E-01
rms(prec ) = 0.17124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
13.6248 9.7944 2.5537 2.2846 1.9177 1.9177 1.9359 1.2930 1.2930 0.3187
0.9536 0.9536 0.7944 0.7944 0.7424 0.5491 0.5491 0.5300 0.5300 0.0807
0.0807 0.4049 0.4049 0.4252 0.3865 0.3474 0.3264 0.1769 0.1626 0.1671
0.1671 0.2016 0.2965 0.2859 0.2762 0.2621 0.2343 0.2500 0.2432 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.55360976
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403063.62427073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50169481
PAW double counting = 61687.48311217 -60066.01185392
entropy T*S EENTRO = 0.00125876
eigenvalues EBANDS = -2341.40544734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01421507 eV
energy without entropy = -417.01547383 energy(sigma->0) = -417.01463466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8215
total energy-change (2. order) :-0.2797699E-03 (-0.1540786E-04)
number of electron 674.0000009 magnetization 0.0854377
augmentation part 200.1678620 magnetization 0.0542571
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.620769 electrons x Angstroem
Tr[quadrupol] -14422.646058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011274 eV
added-field ion interaction -57.092085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17031E-01 rms(broyden)= 0.17028E-01
rms(prec ) = 0.19943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
13.6151 9.8353 2.5462 2.2211 2.2211 1.9687 1.9687 1.3103 1.3103 0.3385
0.9796 0.9796 0.8022 0.8022 0.7382 0.5606 0.5606 0.0800 0.0800 0.5225
0.5225 0.4593 0.4593 0.3831 0.3831 0.3702 0.1770 0.1627 0.1670 0.1669
0.1987 0.3293 0.3174 0.2989 0.2762 0.2624 0.2524 0.2482 0.2427 0.2406
0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.54893352
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403063.82894994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50460981
PAW double counting = 61687.19655177 -60065.72773487
entropy T*S EENTRO = 0.00058848
eigenvalues EBANDS = -2341.19617503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01449484 eV
energy without entropy = -417.01508332 energy(sigma->0) = -417.01469100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7456
total energy-change (2. order) : 0.4906389E-03 (-0.9159019E-05)
number of electron 674.0000009 magnetization 0.0910562
augmentation part 200.1616654 magnetization 0.0428345
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.620689 electrons x Angstroem
Tr[quadrupol] -14422.646887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011271 eV
added-field ion interaction -57.084664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22452E-01 rms(broyden)= 0.22437E-01
rms(prec ) = 0.26754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
13.7573 9.8372 2.1014 2.1014 2.4601 2.4334 2.1625 1.4180 1.4180 0.9887
0.9887 0.2961 0.8207 0.8207 0.7405 0.6328 0.6328 0.5476 0.5009 0.5009
0.0679 0.4433 0.4433 0.4266 0.1105 0.3739 0.1790 0.1638 0.1669 0.1669
0.1941 0.3292 0.3104 0.3104 0.2360 0.2360 0.2330 0.2443 0.2479 0.2628
0.2817 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.55635750
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403063.83656348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50625253
PAW double counting = 61687.07133247 -60065.60390787
entropy T*S EENTRO = -0.00003107
eigenvalues EBANDS = -2341.19512571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01400420 eV
energy without entropy = -417.01397314 energy(sigma->0) = -417.01399385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6903
total energy-change (2. order) : 0.6259786E-03 (-0.4200794E-05)
number of electron 674.0000009 magnetization 0.0868060
augmentation part 200.1591933 magnetization 0.0315363
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.620211 electrons x Angstroem
Tr[quadrupol] -14422.642771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011253 eV
added-field ion interaction -57.040701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24833E-01 rms(broyden)= 0.24827E-01
rms(prec ) = 0.29728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
13.7501 9.8690 2.1696 2.1696 2.5253 2.3660 2.1931 1.4284 1.4284 0.9992
0.9992 0.2432 0.8284 0.8284 0.7349 0.5819 0.5819 0.0305 0.5228 0.5228
0.1123 0.1123 0.5490 0.4925 0.4925 0.4293 0.3799 0.3621 0.1941 0.1622
0.1671 0.1671 0.1760 0.3140 0.3140 0.2975 0.2763 0.2648 0.2510 0.2337
0.2455 0.2399 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.60033769
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403063.72230413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50754995
PAW double counting = 61687.09270039 -60065.62630726
entropy T*S EENTRO = -0.00027970
eigenvalues EBANDS = -2341.35275659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01337822 eV
energy without entropy = -417.01309852 energy(sigma->0) = -417.01328499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6517
total energy-change (2. order) :-0.8122731E-03 (-0.2964393E-05)
number of electron 674.0000009 magnetization 0.0690625
augmentation part 200.1598693 magnetization 0.0161152
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.621130 electrons x Angstroem
Tr[quadrupol] -14422.647845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011287 eV
added-field ion interaction -57.125284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24124E-01 rms(broyden)= 0.24124E-01
rms(prec ) = 0.28914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
13.7945 9.9456 2.5491 2.2835 2.2835 2.0500 2.0500 1.6722 1.6722 0.8567
0.4141 1.0572 1.0572 0.8342 0.8342 0.7493 0.6477 0.6477 0.5641 0.5290
0.5290 0.4950 0.4950 0.0947 0.0947 0.4222 0.3775 0.3632 0.1615 0.1671
0.1671 0.1789 0.1880 0.3130 0.3130 0.2963 0.2237 0.2754 0.2754 0.2553
0.2340 0.2383 0.2495 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.51572192
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403063.90981720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50594181
PAW double counting = 61687.02261121 -60065.55552381
entropy T*S EENTRO = -0.00015416
eigenvalues EBANDS = -2341.08065170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01419050 eV
energy without entropy = -417.01403634 energy(sigma->0) = -417.01413911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8679
total energy-change (2. order) :-0.2457731E-02 (-0.2742623E-04)
number of electron 674.0000009 magnetization 0.0118786
augmentation part 200.1606606 magnetization -0.0423663
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.625178 electrons x Angstroem
Tr[quadrupol] -14422.670395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011434 eV
added-field ion interaction -57.497559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24120E-01 rms(broyden)= 0.24119E-01
rms(prec ) = 0.28799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
11.8526 5.4235 3.7344 2.6742 2.5014 1.7706 1.7706 1.4821 1.4821 1.3777
0.3031 0.9215 0.9215 0.8931 0.7791 0.5657 0.5657 0.5979 0.5979 0.5939
0.4906 0.0914 0.0914 0.3985 0.3623 0.3623 0.1627 0.1678 0.1668 0.3201
0.3041 0.3041 0.2111 0.2328 0.2328 0.2820 0.2730 0.2357 0.2445 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.14329907
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403064.77095804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50177619
PAW double counting = 61686.76719501 -60065.29917934
entropy T*S EENTRO = 0.00048541
eigenvalues EBANDS = -2339.84694796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01664823 eV
energy without entropy = -417.01713364 energy(sigma->0) = -417.01681003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) :-0.2379509E-02 (-0.5953304E-04)
number of electron 674.0000009 magnetization 0.0073639
augmentation part 200.1792004 magnetization -0.0257732
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.629540 electrons x Angstroem
Tr[quadrupol] -14422.687858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011595 eV
added-field ion interaction -57.898707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10960E-01 rms(broyden)= 0.10819E-01
rms(prec ) = 0.11603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
11.9321 5.4723 3.6771 2.6857 2.4199 1.7305 1.7305 1.4236 1.4236 1.4104
0.3063 1.0556 0.8679 0.7647 0.7647 0.7378 0.7378 0.5985 0.5985 0.5364
0.5364 0.0832 0.1045 0.4260 0.3928 0.3633 0.1629 0.1680 0.1668 0.3217
0.3157 0.2105 0.3000 0.2826 0.2826 0.2328 0.2328 0.2680 0.2358 0.2458
0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.74199052
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403065.53207771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49659959
PAW double counting = 61686.61887061 -60065.15103155
entropy T*S EENTRO = 0.00324111
eigenvalues EBANDS = -2338.68430173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01902774 eV
energy without entropy = -417.02226884 energy(sigma->0) = -417.02010811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7280
total energy-change (2. order) :-0.1191516E-02 (-0.3210709E-05)
number of electron 674.0000009 magnetization 0.0132349
augmentation part 200.1811947 magnetization -0.0152633
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.629598 electrons x Angstroem
Tr[quadrupol] -14422.783149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011597 eV
added-field ion interaction -56.025524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86840E-02 rms(broyden)= 0.86632E-02
rms(prec ) = 0.89757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
12.0233 5.4766 3.6687 2.7561 2.4077 1.7063 1.7063 1.5415 1.5415 1.4022
1.1538 0.9801 0.9801 0.3042 0.8700 0.7872 0.5579 0.5579 0.5990 0.5990
0.5715 0.5412 0.0885 0.0885 0.4323 0.3949 0.3620 0.1626 0.1678 0.1668
0.3236 0.3082 0.2984 0.2984 0.2111 0.2329 0.2329 0.2793 0.2695 0.2358
0.2444 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.61517152
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403065.64924456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49573232
PAW double counting = 61686.59210794 -60065.12337245
entropy T*S EENTRO = 0.00345765
eigenvalues EBANDS = -2340.44175310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02021925 eV
energy without entropy = -417.02367690 energy(sigma->0) = -417.02137180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6939
total energy-change (2. order) :-0.8668331E-03 (-0.1647379E-05)
number of electron 674.0000009 magnetization 0.0081362
augmentation part 200.1826701 magnetization -0.0182325
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.630561 electrons x Angstroem
Tr[quadrupol] -14422.787216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011632 eV
added-field ion interaction -56.111276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70068E-02 rms(broyden)= 0.69991E-02
rms(prec ) = 0.71653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
12.3281 5.5094 3.6427 2.7795 2.4182 1.7359 1.7359 1.6341 1.6341 1.4672
1.1776 1.0806 1.0806 0.2936 0.8705 0.7958 0.6209 0.6209 0.5974 0.5974
0.5816 0.5412 0.0884 0.0884 0.4662 0.3954 0.3577 0.3577 0.1625 0.1677
0.1668 0.2118 0.3213 0.3040 0.3040 0.2305 0.2305 0.2355 0.2449 0.2520
0.2873 0.2762 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.52938431
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403065.91904025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49629084
PAW double counting = 61686.73294353 -60065.26430312
entropy T*S EENTRO = 0.00361300
eigenvalues EBANDS = -2340.08765582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02108609 eV
energy without entropy = -417.02469909 energy(sigma->0) = -417.02229042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6972
total energy-change (2. order) :-0.8568330E-03 (-0.1513056E-05)
number of electron 674.0000009 magnetization -0.0011121
augmentation part 200.1843169 magnetization -0.0231569
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.631773 electrons x Angstroem
Tr[quadrupol] -14422.891078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011677 eV
added-field ion interaction -54.334088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58265E-02 rms(broyden)= 0.58198E-02
rms(prec ) = 0.59209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
12.4337 5.5581 3.5934 3.0930 2.4782 1.7581 1.7581 1.9311 1.3549 1.3549
1.3082 1.0832 1.0832 0.3001 0.8654 0.8063 0.7436 0.6201 0.6201 0.6097
0.6097 0.5277 0.5112 0.0886 0.0886 0.4249 0.3950 0.3660 0.1625 0.1678
0.1669 0.1949 0.3235 0.2274 0.2274 0.3102 0.2949 0.2949 0.2360 0.2820
0.2710 0.2640 0.2451 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.30652716
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403066.26727281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49629648
PAW double counting = 61686.74287864 -60065.27544264
entropy T*S EENTRO = 0.00379381
eigenvalues EBANDS = -2341.51640499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02194292 eV
energy without entropy = -417.02573673 energy(sigma->0) = -417.02320752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6645
total energy-change (2. order) :-0.3738770E-03 (-0.1169534E-05)
number of electron 674.0000009 magnetization 0.0025436
augmentation part 200.1870541 magnetization -0.0116985
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.632758 electrons x Angstroem
Tr[quadrupol] -14422.901901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011713 eV
added-field ion interaction -54.418813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48842E-02 rms(broyden)= 0.48696E-02
rms(prec ) = 0.51750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0122
11.4941 3.2084 2.5209 2.5209 1.9339 1.9339 1.3361 1.3361 0.4205 0.4205
0.9284 0.9284 0.9624 0.9104 0.9104 0.8048 0.8048 0.5631 0.5631 0.5492
0.5492 0.1048 0.1146 0.3927 0.1678 0.1668 0.1850 0.3611 0.3422 0.3422
0.3212 0.3212 0.2989 0.2803 0.2704 0.2329 0.2429 0.2495 0.2495 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.22176602
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403066.52549118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49664291
PAW double counting = 61686.72080931 -60065.25467475
entropy T*S EENTRO = 0.00404657
eigenvalues EBANDS = -2341.17309711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02231680 eV
energy without entropy = -417.02636337 energy(sigma->0) = -417.02366565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6955
total energy-change (2. order) : 0.6414628E-04 (-0.4503741E-05)
number of electron 674.0000009 magnetization 0.0012588
augmentation part 200.1856563 magnetization -0.0128195
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.631739 electrons x Angstroem
Tr[quadrupol] -14422.898062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011676 eV
added-field ion interaction -54.331237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22363E-02 rms(broyden)= 0.22331E-02
rms(prec ) = 0.23995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
11.5332 3.2388 2.5318 2.5318 2.0839 2.0839 1.3740 1.3740 0.8147 0.8147
0.9766 0.9766 0.3950 0.3950 0.8559 0.8559 0.7988 0.6147 0.6147 0.6180
0.5503 0.4824 0.0980 0.1086 0.3902 0.3663 0.3663 0.3465 0.1846 0.1678
0.1667 0.3227 0.2992 0.2952 0.2747 0.2259 0.2328 0.2522 0.2454 0.2465
0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.30937997
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403066.31266071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49749160
PAW double counting = 61686.67865815 -60065.21326937
entropy T*S EENTRO = 0.00361752
eigenvalues EBANDS = -2341.47315125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02225265 eV
energy without entropy = -417.02587017 energy(sigma->0) = -417.02345849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4943
total energy-change (2. order) :-0.1205990E-03 (-0.1670822E-06)
number of electron 674.0000009 magnetization 0.0004235
augmentation part 200.1856737 magnetization -0.0127184
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.631885 electrons x Angstroem
Tr[quadrupol] -14423.000256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011681 eV
added-field ion interaction -52.458415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19802E-02 rms(broyden)= 0.19796E-02
rms(prec ) = 0.21681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0322
11.5547 3.4178 3.4178 2.5438 2.1432 1.9347 1.3665 1.3665 1.1341 1.1341
1.0268 1.0268 0.8809 0.8809 0.7440 0.7440 0.3060 0.3060 0.6078 0.6078
0.5542 0.4994 0.0960 0.1196 0.3864 0.3736 0.3736 0.3511 0.1678 0.1667
0.1877 0.3266 0.3137 0.2980 0.2204 0.2729 0.2729 0.2324 0.2383 0.2464
0.2517 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.18219626
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403066.46079374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49767054
PAW double counting = 61686.62561445 -60065.16044197
entropy T*S EENTRO = 0.00360055
eigenvalues EBANDS = -2343.19790078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02237325 eV
energy without entropy = -417.02597380 energy(sigma->0) = -417.02357343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6336
total energy-change (2. order) :-0.1347241E-03 (-0.5369418E-06)
number of electron 674.0000009 magnetization -0.0004595
augmentation part 200.1857870 magnetization -0.0099451
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.630418 electrons x Angstroem
Tr[quadrupol] -14424.345116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011627 eV
added-field ion interaction -26.003524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19742E-02 rms(broyden)= 0.19715E-02
rms(prec ) = 0.27864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0369
11.5835 3.7669 3.7669 2.5093 2.0021 2.0021 1.3802 1.3802 1.1373 1.1373
1.0139 1.0139 0.8894 0.8894 0.8502 0.7668 0.3034 0.3034 0.6142 0.6142
0.6154 0.5386 0.0849 0.1158 0.4379 0.3977 0.1816 0.1677 0.1667 0.3563
0.3563 0.3387 0.3163 0.3163 0.2178 0.2864 0.2752 0.2337 0.2436 0.2461
0.2512 0.2600 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.63714191
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403066.60592358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49798167
PAW double counting = 61686.50903393 -60065.04405024
entropy T*S EENTRO = 0.00348531
eigenvalues EBANDS = -2369.50785838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02250797 eV
energy without entropy = -417.02599328 energy(sigma->0) = -417.02366974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4098
total energy-change (2. order) :-0.7496021E-04 (-0.9050145E-07)
number of electron 674.0000009 magnetization -0.0015596
augmentation part 200.1856463 magnetization -0.0110098
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.630649 electrons x Angstroem
Tr[quadrupol] -14425.016892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011635 eV
added-field ion interaction -12.841663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13829E-02 rms(broyden)= 0.13823E-02
rms(prec ) = 0.18261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0481
11.6368 3.9728 3.9728 2.5042 2.3673 1.8224 1.4331 1.4331 1.1687 1.1687
1.0501 0.9658 0.9658 0.8454 0.8296 0.8296 0.3220 0.3220 0.7354 0.6227
0.6227 0.5734 0.5292 0.0705 0.1110 0.3922 0.3922 0.1677 0.1667 0.1818
0.3568 0.3568 0.3382 0.3139 0.3139 0.2187 0.2344 0.2344 0.2819 0.2746
0.2455 0.2504 0.2621 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.79899382
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403066.66973025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49807154
PAW double counting = 61686.49895049 -60065.03402557
entropy T*S EENTRO = 0.00346995
eigenvalues EBANDS = -2382.60599434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02258293 eV
energy without entropy = -417.02605289 energy(sigma->0) = -417.02373958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5986
total energy-change (2. order) :-0.1773227E-03 (-0.3248181E-06)
number of electron 674.0000009 magnetization -0.0038745
augmentation part 200.1840571 magnetization -0.0178110
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.632644 electrons x Angstroem
Tr[quadrupol] -14425.313552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011709 eV
added-field ion interaction -7.219543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25244E-02 rms(broyden)= 0.25152E-02
rms(prec ) = 0.31638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0354
10.5127 4.4418 3.3370 2.3678 2.1590 1.2721 1.2721 1.5401 1.4534 1.0075
1.0075 0.8888 0.8603 0.7128 0.7128 0.7467 0.0056 0.5975 0.5298 0.5298
0.2545 0.2545 0.1039 0.4275 0.3785 0.3785 0.1670 0.1832 0.3657 0.3438
0.2059 0.3090 0.3063 0.2789 0.2339 0.2409 0.2584 0.2584 0.2527 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.42104015
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403066.86338572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49811033
PAW double counting = 61686.42019601 -60064.95505118
entropy T*S EENTRO = 0.00339697
eigenvalues EBANDS = -2388.03474823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02276026 eV
energy without entropy = -417.02615723 energy(sigma->0) = -417.02389258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4370
total energy-change (2. order) :-0.8625451E-05 (-0.9842781E-07)
number of electron 674.0000009 magnetization -0.0038745
augmentation part 200.1840571 magnetization -0.0178110
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.633020 electrons x Angstroem
Tr[quadrupol] -14425.413883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011723 eV
added-field ion interaction -5.335137 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.30543261
Ewald energy TEWEN = 353013.53704811
-Hartree energ DENC = -403066.92066992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49829121
PAW double counting = 61686.38822621 -60064.92314418
entropy T*S EENTRO = 0.00335762
eigenvalues EBANDS = -2389.86194386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02276888 eV
energy without entropy = -417.02612650 energy(sigma->0) = -417.02388809
--------------------------------------------------------------------------------------------------------
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 -73.6171 2 -73.6086 3 -73.6093 4 -73.6146 5 -73.6190
6 -73.6163 7 -73.6152 8 -73.6210 9 -73.6235 10 -73.6070
11 -73.6172 12 -73.6045 13 -73.6189 14 -73.6072 15 -73.6226
16 -73.6127 17 -74.1288 18 -74.1436 19 -74.1303 20 -74.1303
21 -74.1240 22 -74.1401 23 -74.1333 24 -74.1526 25 -74.1350
26 -74.1277 27 -74.1310 28 -74.1285 29 -74.1355 30 -74.1339
31 -74.1338 32 -74.1457 33 -74.1809 34 -74.1302 35 -74.1571
36 -74.1383 37 -74.1230 38 -74.1209 39 -74.1286 40 -74.1275
41 -74.1420 42 -74.1308 43 -74.1352 44 -74.1347 45 -74.1248
46 -74.1320 47 -74.1515 48 -74.1191 49 -73.7091 50 -73.5867
51 -73.6419 52 -73.6039 53 -73.6583 54 -73.5973 55 -73.6300
56 -73.6194 57 -73.6114 58 -73.6210 59 -73.6157 60 -73.6201
61 -73.6372 62 -73.6671 63 -73.6102 64 -73.6231 65 -39.7659
66 -39.4746 67 -39.3632 68 -39.8329 69 -76.3745 70 -76.0259
71 -77.4307 72 -77.3381 73 -95.5149
E-fermi : 0.0351 XC(G=0): -5.1385 alpha+bet : -5.3917
Fermi energy: 0.0350648150
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1043 1.00000
2 -21.6881 1.00000
3 -20.7956 1.00000
4 -20.5204 1.00000
5 -11.3740 1.00000
6 -9.5714 1.00000
7 -8.8616 1.00000
8 -8.3828 1.00000
9 -8.1990 1.00000
10 -7.7351 1.00000
11 -7.7325 1.00000
12 -7.7317 1.00000
13 -7.7262 1.00000
14 -7.7228 1.00000
15 -7.7203 1.00000
16 -7.5680 1.00000
17 -7.4711 1.00000
18 -7.2084 1.00000
19 -7.0886 1.00000
20 -7.0426 1.00000
21 -6.8004 1.00000
22 -6.7990 1.00000
23 -6.7967 1.00000
24 -6.6582 1.00000
25 -6.6567 1.00000
26 -6.6544 1.00000
27 -6.6517 1.00000
28 -6.6434 1.00000
29 -6.6378 1.00000
30 -6.6349 1.00000
31 -6.6310 1.00000
32 -6.6306 1.00000
33 -6.1989 1.00000
34 -6.1949 1.00000
35 -6.1924 1.00000
36 -5.9360 1.00000
37 -5.9046 1.00000
38 -5.8990 1.00000
39 -5.8962 1.00000
40 -5.8941 1.00000
41 -5.8867 1.00000
42 -5.8851 1.00000
43 -5.8832 1.00000
44 -5.8826 1.00000
45 -5.8811 1.00000
46 -5.8781 1.00000
47 -5.8771 1.00000
48 -5.8739 1.00000
49 -5.8706 1.00000
50 -5.8700 1.00000
51 -5.8095 1.00000
52 -5.7882 1.00000
53 -5.7838 1.00000
54 -5.7401 1.00000
55 -5.7277 1.00000
56 -5.7252 1.00000
57 -5.7246 1.00000
58 -5.7219 1.00000
59 -5.7185 1.00000
60 -5.6320 1.00000
61 -5.5496 1.00000
62 -5.5324 1.00000
63 -5.5280 1.00000
64 -5.5254 1.00000
65 -5.5218 1.00000
66 -5.4991 1.00000
67 -5.4124 1.00000
68 -5.4037 1.00000
69 -5.4006 1.00000
70 -5.4001 1.00000
71 -5.3972 1.00000
72 -5.3961 1.00000
73 -5.0729 1.00000
74 -5.0592 1.00000
75 -5.0563 1.00000
76 -5.0538 1.00000
77 -5.0520 1.00000
78 -5.0484 1.00000
79 -4.9894 1.00000
80 -4.9610 1.00000
81 -4.9561 1.00000
82 -4.9267 1.00000
83 -4.9064 1.00000
84 -4.9022 1.00000
85 -4.8903 1.00000
86 -4.8873 1.00000
87 -4.8847 1.00000
88 -4.8631 1.00000
89 -4.8558 1.00000
90 -4.8519 1.00000
91 -4.8479 1.00000
92 -4.8467 1.00000
93 -4.8438 1.00000
94 -4.7886 1.00000
95 -4.5688 1.00000
96 -4.4866 1.00000
97 -4.4570 1.00000
98 -4.4415 1.00000
99 -4.4393 1.00000
100 -4.4350 1.00000
101 -4.4285 1.00000
102 -4.4003 1.00000
103 -4.3905 1.00000
104 -4.3885 1.00000
105 -4.3870 1.00000
106 -4.3815 1.00000
107 -4.3796 1.00000
108 -4.3773 1.00000
109 -4.3759 1.00000
110 -4.3731 1.00000
111 -4.3719 1.00000
112 -4.3661 1.00000
113 -4.3546 1.00000
114 -4.2657 1.00000
115 -4.2506 1.00000
116 -4.2465 1.00000
117 -4.2449 1.00000
118 -4.2435 1.00000
119 -4.2397 1.00000
120 -4.0932 1.00000
121 -3.9934 1.00000
122 -3.9687 1.00000
123 -3.9650 1.00000
124 -3.9546 1.00000
125 -3.9473 1.00000
126 -3.9422 1.00000
127 -3.9388 1.00000
128 -3.9381 1.00000
129 -3.9041 1.00000
130 -3.8717 1.00000
131 -3.8659 1.00000
132 -3.8630 1.00000
133 -3.8602 1.00000
134 -3.8239 1.00000
135 -3.8094 1.00000
136 -3.8021 1.00000
137 -3.7978 1.00000
138 -3.7872 1.00000
139 -3.7840 1.00000
140 -3.7732 1.00000
141 -3.6627 1.00000
142 -3.6536 1.00000
143 -3.6519 1.00000
144 -3.6484 1.00000
145 -3.6441 1.00000
146 -3.6379 1.00000
147 -3.6334 1.00000
148 -3.6315 1.00000
149 -3.6238 1.00000
150 -3.5217 1.00000
151 -3.5206 1.00000
152 -3.4259 1.00000
153 -3.4222 1.00000
154 -3.4201 1.00000
155 -3.4159 1.00000
156 -3.4109 1.00000
157 -3.4066 1.00000
158 -3.3359 1.00000
159 -3.3339 1.00000
160 -3.3243 1.00000
161 -3.3139 1.00000
162 -3.2971 1.00000
163 -3.1679 1.00000
164 -3.1652 1.00000
165 -3.1642 1.00000
166 -3.1599 1.00000
167 -3.1568 1.00000
168 -3.1505 1.00000
169 -3.0686 1.00000
170 -3.0635 1.00000
171 -3.0624 1.00000
172 -3.0563 1.00000
173 -3.0500 1.00000
174 -3.0435 1.00000
175 -3.0328 1.00000
176 -3.0045 1.00000
177 -2.9969 1.00000
178 -2.9921 1.00000
179 -2.9827 1.00000
180 -2.9757 1.00000
181 -2.9707 1.00000
182 -2.9686 1.00000
183 -2.9657 1.00000
184 -2.9649 1.00000
185 -2.9595 1.00000
186 -2.9579 1.00000
187 -2.9555 1.00000
188 -2.9531 1.00000
189 -2.9505 1.00000
190 -2.9487 1.00000
191 -2.9460 1.00000
192 -2.9440 1.00000
193 -2.9362 1.00000
194 -2.9350 1.00000
195 -2.9256 1.00000
196 -2.8904 1.00000
197 -2.8361 1.00000
198 -2.8245 1.00000
199 -2.8242 1.00000
200 -2.8187 1.00000
201 -2.8156 1.00000
202 -2.7948 1.00000
203 -2.7795 1.00000
204 -2.7713 1.00000
205 -2.7547 1.00000
206 -2.7528 1.00000
207 -2.7460 1.00000
208 -2.7010 1.00000
209 -2.6894 1.00000
210 -2.6763 1.00000
211 -2.6649 1.00000
212 -2.6599 1.00000
213 -2.6486 1.00000
214 -2.6409 1.00000
215 -2.6346 1.00000
216 -2.6274 1.00000
217 -2.4357 1.00000
218 -2.3534 1.00000
219 -2.2697 1.00000
220 -2.2640 1.00000
221 -2.2567 1.00000
222 -2.2532 1.00000
223 -2.2507 1.00000
224 -2.2481 1.00000
225 -2.1994 1.00000
226 -2.1937 1.00000
227 -2.1919 1.00000
228 -2.1885 1.00000
229 -2.1839 1.00000
230 -2.1830 1.00000
231 -2.1388 1.00000
232 -2.1349 1.00000
233 -2.1281 1.00000
234 -2.0775 1.00000
235 -2.0640 1.00000
236 -2.0358 1.00000
237 -1.9936 1.00000
238 -1.9892 1.00000
239 -1.9877 1.00000
240 -1.9815 1.00000
241 -1.9787 1.00000
242 -1.9732 1.00000
243 -1.9064 1.00000
244 -1.8984 1.00000
245 -1.8956 1.00000
246 -1.8890 1.00000
247 -1.8287 1.00000
248 -1.7783 1.00000
249 -1.6253 1.00000
250 -1.6114 1.00000
251 -1.5968 1.00000
252 -1.5953 1.00000
253 -1.5932 1.00000
254 -1.5866 1.00000
255 -1.5514 1.00000
256 -1.5399 1.00000
257 -1.5253 1.00000
258 -1.5181 1.00000
259 -1.5122 1.00000
260 -1.5082 1.00000
261 -1.5076 1.00000
262 -1.5029 1.00000
263 -1.4822 1.00000
264 -1.4792 1.00000
265 -1.4768 1.00000
266 -1.4735 1.00000
267 -1.4680 1.00000
268 -1.4606 1.00000
269 -1.3177 1.00000
270 -1.3067 1.00000
271 -1.3014 1.00000
272 -1.2962 1.00000
273 -1.2911 1.00000
274 -1.2881 1.00000
275 -1.2596 1.00000
276 -1.2391 1.00000
277 -1.2363 1.00000
278 -1.2326 1.00000
279 -1.2181 1.00000
280 -1.1944 1.00000
281 -1.1862 1.00000
282 -1.1830 1.00000
283 -1.1798 1.00000
284 -1.1756 1.00000
285 -1.1556 1.00000
286 -1.1479 1.00000
287 -1.0699 1.00000
288 -1.0462 1.00000
289 -1.0318 1.00000
290 -1.0251 1.00000
291 -1.0228 1.00000
292 -1.0141 1.00000
293 -1.0102 1.00000
294 -1.0012 1.00000
295 -0.9106 1.00000
296 -0.9089 1.00000
297 -0.9076 1.00000
298 -0.7332 1.00000
299 -0.7249 1.00000
300 -0.6872 1.00000
301 -0.5099 1.00000
302 -0.5068 1.00000
303 -0.5007 1.00000
304 -0.4984 1.00000
305 -0.4957 1.00000
306 -0.4939 1.00000
307 -0.4364 1.00000
308 -0.4329 1.00000
309 -0.3646 1.00000
310 -0.3134 1.00000
311 -0.3019 1.00000
312 -0.2976 1.00000
313 -0.2931 1.00000
314 -0.2612 1.00000
315 -0.2538 1.00000
316 -0.1868 1.00000
317 -0.1601 1.00000
318 -0.1514 1.00000
319 -0.0968 1.00061
320 -0.0958 1.00068
321 -0.0943 1.00077
322 0.0111 0.85857
323 0.0185 0.76419
324 0.0648 0.08195
325 0.0653 0.07815
326 0.0683 0.05315
327 0.0723 0.02552
328 0.0732 0.01990
329 0.0747 0.01180
330 0.0778 -0.00291
331 0.0818 -0.01682
332 0.0822 -0.01803
333 0.0835 -0.02147
334 0.0921 -0.03422
335 0.0932 -0.03483
336 0.1024 -0.03355
337 0.1342 -0.00846
338 0.1347 -0.00818
339 0.1368 -0.00713
340 0.2769 -0.00000
341 0.2908 -0.00000
342 0.2968 -0.00000
343 0.3066 -0.00000
344 0.3122 -0.00000
345 0.3141 -0.00000
346 0.3163 -0.00000
347 0.3324 -0.00000
348 0.3331 -0.00000
349 0.3374 -0.00000
350 0.3384 -0.00000
351 0.3420 -0.00000
352 0.3441 -0.00000
353 0.3825 -0.00000
354 0.4287 -0.00000
355 0.6175 -0.00000
356 0.6190 -0.00000
357 0.6201 -0.00000
358 0.6474 -0.00000
359 0.6481 -0.00000
360 0.6490 -0.00000
361 0.7238 -0.00000
362 0.9783 -0.00000
363 0.9940 -0.00000
364 1.0161 -0.00000
365 2.0998 0.00000
366 2.1015 0.00000
367 2.1018 0.00000
368 2.1037 0.00000
369 2.1044 0.00000
370 2.1064 0.00000
371 2.3501 0.00000
372 2.3833 0.00000
373 2.4018 0.00000
374 2.4062 0.00000
375 2.4212 0.00000
376 2.4259 0.00000
377 2.4507 0.00000
378 2.4732 0.00000
379 2.5580 0.00000
380 2.6260 0.00000
381 2.6390 0.00000
382 2.6408 0.00000
383 2.6416 0.00000
384 2.6698 0.00000
385 2.6929 0.00000
386 2.7681 0.00000
387 2.7769 0.00000
388 2.7830 0.00000
389 3.1115 0.00000
390 3.1186 0.00000
391 3.1270 0.00000
392 3.7115 0.00000
393 3.7366 0.00000
394 3.7489 0.00000
395 3.7599 0.00000
396 3.7873 0.00000
397 3.8255 0.00000
398 4.1146 0.00000
399 4.5116 0.00000
400 4.6175 0.00000
401 4.6451 0.00000
402 4.6613 0.00000
403 4.6997 0.00000
404 4.7266 0.00000
405 4.8256 0.00000
406 4.9657 0.00000
407 5.3073 0.00000
408 5.4793 0.00000
409 5.5535 0.00000
410 5.5919 0.00000
411 5.6036 0.00000
412 5.6222 0.00000
413 5.6507 0.00000
414 5.6861 0.00000
415 5.7894 0.00000
416 5.8340 0.00000
417 5.9574 0.00000
418 6.0497 0.00000
419 6.0766 0.00000
420 6.0889 0.00000
421 6.1427 0.00000
422 6.1723 0.00000
423 6.1936 0.00000
424 6.2167 0.00000
425 6.3092 0.00000
426 6.3658 0.00000
427 6.5269 0.00000
428 6.5750 0.00000
429 6.5984 0.00000
430 6.6181 0.00000
431 6.6450 0.00000
432 6.7051 0.00000
433 6.7711 0.00000
434 6.7859 0.00000
435 6.8327 0.00000
436 6.8492 0.00000
437 6.9646 0.00000
438 7.1580 0.00000
439 7.2033 0.00000
440 7.2510 0.00000
441 7.2824 0.00000
442 7.3388 0.00000
443 7.3992 0.00000
444 7.4184 0.00000
445 7.4576 0.00000
446 7.5194 0.00000
447 7.5701 0.00000
448 7.6069 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1042 1.00000
2 -21.6880 1.00000
3 -20.7954 1.00000
4 -20.5204 1.00000
5 -11.3740 1.00000
6 -9.3289 1.00000
7 -8.8645 1.00000
8 -8.6391 1.00000
9 -8.3815 1.00000
10 -8.0347 1.00000
11 -8.0309 1.00000
12 -7.9633 1.00000
13 -7.5691 1.00000
14 -7.4740 1.00000
15 -7.3257 1.00000
16 -7.2050 1.00000
17 -7.1438 1.00000
18 -7.1417 1.00000
19 -7.0152 1.00000
20 -6.8496 1.00000
21 -6.8132 1.00000
22 -6.8083 1.00000
23 -6.8019 1.00000
24 -6.7954 1.00000
25 -6.6289 1.00000
26 -6.6274 1.00000
27 -6.5723 1.00000
28 -6.4713 1.00000
29 -6.4693 1.00000
30 -6.4330 1.00000
31 -6.4053 1.00000
32 -6.4036 1.00000
33 -6.3056 1.00000
34 -6.2994 1.00000
35 -6.2693 1.00000
36 -6.1900 1.00000
37 -6.1881 1.00000
38 -6.1779 1.00000
39 -6.0831 1.00000
40 -6.0736 1.00000
41 -6.0682 1.00000
42 -6.0447 1.00000
43 -6.0406 1.00000
44 -5.9403 1.00000
45 -5.9301 1.00000
46 -5.9171 1.00000
47 -5.8781 1.00000
48 -5.8376 1.00000
49 -5.8271 1.00000
50 -5.7833 1.00000
51 -5.7587 1.00000
52 -5.7529 1.00000
53 -5.7319 1.00000
54 -5.7200 1.00000
55 -5.7052 1.00000
56 -5.6906 1.00000
57 -5.6799 1.00000
58 -5.6771 1.00000
59 -5.6703 1.00000
60 -5.6652 1.00000
61 -5.6580 1.00000
62 -5.6516 1.00000
63 -5.6463 1.00000
64 -5.6180 1.00000
65 -5.5688 1.00000
66 -5.5371 1.00000
67 -5.4985 1.00000
68 -5.4889 1.00000
69 -5.4364 1.00000
70 -5.4075 1.00000
71 -5.3900 1.00000
72 -5.3252 1.00000
73 -5.3168 1.00000
74 -5.3070 1.00000
75 -5.3005 1.00000
76 -5.2407 1.00000
77 -5.2388 1.00000
78 -5.1228 1.00000
79 -5.1152 1.00000
80 -5.0139 1.00000
81 -5.0055 1.00000
82 -4.9531 1.00000
83 -4.9404 1.00000
84 -4.9329 1.00000
85 -4.8933 1.00000
86 -4.8789 1.00000
87 -4.8388 1.00000
88 -4.7884 1.00000
89 -4.7792 1.00000
90 -4.7658 1.00000
91 -4.7644 1.00000
92 -4.7258 1.00000
93 -4.7189 1.00000
94 -4.6999 1.00000
95 -4.6836 1.00000
96 -4.6540 1.00000
97 -4.6026 1.00000
98 -4.5972 1.00000
99 -4.5614 1.00000
100 -4.5389 1.00000
101 -4.5338 1.00000
102 -4.4927 1.00000
103 -4.4887 1.00000
104 -4.4714 1.00000
105 -4.4598 1.00000
106 -4.4500 1.00000
107 -4.4194 1.00000
108 -4.4148 1.00000
109 -4.3435 1.00000
110 -4.3387 1.00000
111 -4.3222 1.00000
112 -4.2942 1.00000
113 -4.2717 1.00000
114 -4.2698 1.00000
115 -4.2266 1.00000
116 -4.2188 1.00000
117 -4.1898 1.00000
118 -4.1231 1.00000
119 -4.0824 1.00000
120 -4.0755 1.00000
121 -4.0454 1.00000
122 -4.0387 1.00000
123 -4.0038 1.00000
124 -3.9738 1.00000
125 -3.9531 1.00000
126 -3.9076 1.00000
127 -3.8883 1.00000
128 -3.8778 1.00000
129 -3.8741 1.00000
130 -3.8584 1.00000
131 -3.8461 1.00000
132 -3.8218 1.00000
133 -3.7810 1.00000
134 -3.7707 1.00000
135 -3.7674 1.00000
136 -3.7586 1.00000
137 -3.7416 1.00000
138 -3.7194 1.00000
139 -3.7025 1.00000
140 -3.6905 1.00000
141 -3.6709 1.00000
142 -3.6636 1.00000
143 -3.6500 1.00000
144 -3.6389 1.00000
145 -3.6070 1.00000
146 -3.5963 1.00000
147 -3.5697 1.00000
148 -3.4890 1.00000
149 -3.4802 1.00000
150 -3.4693 1.00000
151 -3.4648 1.00000
152 -3.4569 1.00000
153 -3.4512 1.00000
154 -3.4269 1.00000
155 -3.4077 1.00000
156 -3.3809 1.00000
157 -3.3677 1.00000
158 -3.3571 1.00000
159 -3.3468 1.00000
160 -3.3374 1.00000
161 -3.3269 1.00000
162 -3.3058 1.00000
163 -3.2881 1.00000
164 -3.2701 1.00000
165 -3.2554 1.00000
166 -3.2525 1.00000
167 -3.2455 1.00000
168 -3.2262 1.00000
169 -3.2126 1.00000
170 -3.1954 1.00000
171 -3.1865 1.00000
172 -3.1773 1.00000
173 -3.1454 1.00000
174 -3.1350 1.00000
175 -3.1227 1.00000
176 -3.1071 1.00000
177 -3.0958 1.00000
178 -3.0890 1.00000
179 -3.0791 1.00000
180 -3.0650 1.00000
181 -3.0584 1.00000
182 -3.0415 1.00000
183 -3.0249 1.00000
184 -2.9923 1.00000
185 -2.9727 1.00000
186 -2.9612 1.00000
187 -2.9475 1.00000
188 -2.9370 1.00000
189 -2.9326 1.00000
190 -2.9215 1.00000
191 -2.9061 1.00000
192 -2.9036 1.00000
193 -2.8966 1.00000
194 -2.8920 1.00000
195 -2.8836 1.00000
196 -2.8666 1.00000
197 -2.8615 1.00000
198 -2.8565 1.00000
199 -2.8059 1.00000
200 -2.7909 1.00000
201 -2.7546 1.00000
202 -2.7076 1.00000
203 -2.6825 1.00000
204 -2.6477 1.00000
205 -2.6118 1.00000
206 -2.6009 1.00000
207 -2.5891 1.00000
208 -2.5812 1.00000
209 -2.5576 1.00000
210 -2.4934 1.00000
211 -2.4799 1.00000
212 -2.4772 1.00000
213 -2.4682 1.00000
214 -2.4578 1.00000
215 -2.4423 1.00000
216 -2.3194 1.00000
217 -2.3088 1.00000
218 -2.3024 1.00000
219 -2.2933 1.00000
220 -2.2680 1.00000
221 -2.2444 1.00000
222 -2.1476 1.00000
223 -2.1431 1.00000
224 -2.1396 1.00000
225 -2.1353 1.00000
226 -2.1280 1.00000
227 -2.1262 1.00000
228 -2.1225 1.00000
229 -2.1059 1.00000
230 -2.0979 1.00000
231 -2.0927 1.00000
232 -2.0769 1.00000
233 -2.0612 1.00000
234 -2.0399 1.00000
235 -2.0250 1.00000
236 -2.0169 1.00000
237 -2.0027 1.00000
238 -1.9370 1.00000
239 -1.9276 1.00000
240 -1.9179 1.00000
241 -1.9092 1.00000
242 -1.8765 1.00000
243 -1.8624 1.00000
244 -1.8240 1.00000
245 -1.7896 1.00000
246 -1.7511 1.00000
247 -1.7267 1.00000
248 -1.6994 1.00000
249 -1.6843 1.00000
250 -1.6760 1.00000
251 -1.6580 1.00000
252 -1.6410 1.00000
253 -1.5698 1.00000
254 -1.5507 1.00000
255 -1.5429 1.00000
256 -1.5115 1.00000
257 -1.4717 1.00000
258 -1.4672 1.00000
259 -1.3813 1.00000
260 -1.3626 1.00000
261 -1.3551 1.00000
262 -1.3398 1.00000
263 -1.3296 1.00000
264 -1.3213 1.00000
265 -1.3086 1.00000
266 -1.2737 1.00000
267 -1.2621 1.00000
268 -1.1946 1.00000
269 -1.1738 1.00000
270 -1.1570 1.00000
271 -1.1532 1.00000
272 -1.1424 1.00000
273 -1.1361 1.00000
274 -1.1024 1.00000
275 -1.0826 1.00000
276 -1.0749 1.00000
277 -1.0698 1.00000
278 -1.0639 1.00000
279 -1.0600 1.00000
280 -1.0481 1.00000
281 -1.0297 1.00000
282 -1.0233 1.00000
283 -0.9931 1.00000
284 -0.9781 1.00000
285 -0.9688 1.00000
286 -0.9409 1.00000
287 -0.9333 1.00000
288 -0.9108 1.00000
289 -0.8918 1.00000
290 -0.8662 1.00000
291 -0.8566 1.00000
292 -0.8136 1.00000
293 -0.8011 1.00000
294 -0.7992 1.00000
295 -0.7930 1.00000
296 -0.7860 1.00000
297 -0.7466 1.00000
298 -0.6402 1.00000
299 -0.6350 1.00000
300 -0.5937 1.00000
301 -0.5827 1.00000
302 -0.5742 1.00000
303 -0.5691 1.00000
304 -0.5388 1.00000
305 -0.5241 1.00000
306 -0.5048 1.00000
307 -0.4669 1.00000
308 -0.4581 1.00000
309 -0.4406 1.00000
310 -0.4120 1.00000
311 -0.3952 1.00000
312 -0.3894 1.00000
313 -0.3754 1.00000
314 -0.3418 1.00000
315 -0.3303 1.00000
316 -0.3258 1.00000
317 -0.2854 1.00000
318 -0.2764 1.00000
319 -0.2709 1.00000
320 -0.2478 1.00000
321 -0.2165 1.00000
322 -0.2078 1.00000
323 -0.1768 1.00000
324 -0.1707 1.00000
325 -0.1545 1.00000
326 -0.1489 1.00000
327 -0.1409 1.00000
328 -0.1336 1.00001
329 -0.1276 1.00002
330 -0.0981 1.00054
331 -0.0943 1.00078
332 -0.0857 1.00168
333 -0.0807 1.00255
334 -0.0747 1.00406
335 -0.0660 1.00746
336 -0.0522 1.01664
337 0.0250 0.66633
338 0.0434 0.36173
339 0.0477 0.29364
340 0.0511 0.24332
341 0.0804 -0.01246
342 0.0999 -0.03475
343 0.1046 -0.03208
344 0.1125 -0.02542
345 0.1194 -0.01910
346 0.1237 -0.01548
347 0.1262 -0.01360
348 0.1499 -0.00275
349 0.1522 -0.00227
350 0.2701 -0.00000
351 0.3103 -0.00000
352 0.3181 -0.00000
353 0.3394 -0.00000
354 0.3424 -0.00000
355 0.3691 -0.00000
356 0.3727 -0.00000
357 0.3839 -0.00000
358 0.5832 -0.00000
359 0.6915 -0.00000
360 0.7099 -0.00000
361 0.7137 -0.00000
362 0.8092 -0.00000
363 0.8501 -0.00000
364 0.8897 -0.00000
365 0.9053 -0.00000
366 0.9752 -0.00000
367 1.5232 0.00000
368 1.6491 0.00000
369 1.6548 0.00000
370 1.7418 0.00000
371 1.8166 0.00000
372 1.9150 0.00000
373 1.9705 0.00000
374 2.0191 0.00000
375 2.0220 0.00000
376 2.1185 0.00000
377 2.1897 0.00000
378 2.3492 0.00000
379 2.3573 0.00000
380 2.5298 0.00000
381 2.5431 0.00000
382 2.9834 0.00000
383 3.0102 0.00000
384 3.0374 0.00000
385 3.0739 0.00000
386 3.2297 0.00000
387 3.3097 0.00000
388 3.5641 0.00000
389 3.5678 0.00000
390 3.5977 0.00000
391 3.6229 0.00000
392 4.0048 0.00000
393 4.0576 0.00000
394 4.1220 0.00000
395 4.2180 0.00000
396 4.2287 0.00000
397 4.2973 0.00000
398 4.3444 0.00000
399 4.3771 0.00000
400 4.4845 0.00000
401 4.5119 0.00000
402 4.6235 0.00000
403 4.8052 0.00000
404 5.2890 0.00000
405 5.2940 0.00000
406 5.3080 0.00000
407 5.4538 0.00000
408 5.4886 0.00000
409 5.5345 0.00000
410 5.6003 0.00000
411 5.6299 0.00000
412 5.6674 0.00000
413 5.7172 0.00000
414 5.7465 0.00000
415 5.7977 0.00000
416 5.8560 0.00000
417 5.9522 0.00000
418 5.9935 0.00000
419 6.0365 0.00000
420 6.0659 0.00000
421 6.1653 0.00000
422 6.1890 0.00000
423 6.2179 0.00000
424 6.2311 0.00000
425 6.2375 0.00000
426 6.2554 0.00000
427 6.3010 0.00000
428 6.3165 0.00000
429 6.3919 0.00000
430 6.3972 0.00000
431 6.4444 0.00000
432 6.6461 0.00000
433 6.7263 0.00000
434 6.7670 0.00000
435 6.8230 0.00000
436 6.8483 0.00000
437 6.9138 0.00000
438 6.9468 0.00000
439 6.9999 0.00000
440 7.0291 0.00000
441 7.0600 0.00000
442 7.0838 0.00000
443 7.0975 0.00000
444 7.1383 0.00000
445 7.1648 0.00000
446 7.2130 0.00000
447 7.2643 0.00000
448 7.3230 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1042 1.00000
2 -21.6881 1.00000
3 -20.7954 1.00000
4 -20.5204 1.00000
5 -11.3740 1.00000
6 -9.3288 1.00000
7 -8.8640 1.00000
8 -8.6405 1.00000
9 -8.3803 1.00000
10 -8.0342 1.00000
11 -8.0321 1.00000
12 -7.9628 1.00000
13 -7.5690 1.00000
14 -7.4728 1.00000
15 -7.3265 1.00000
16 -7.2063 1.00000
17 -7.1441 1.00000
18 -7.1422 1.00000
19 -7.0150 1.00000
20 -6.8497 1.00000
21 -6.8135 1.00000
22 -6.8095 1.00000
23 -6.7983 1.00000
24 -6.7951 1.00000
25 -6.6287 1.00000
26 -6.6269 1.00000
27 -6.5723 1.00000
28 -6.4711 1.00000
29 -6.4697 1.00000
30 -6.4344 1.00000
31 -6.4053 1.00000
32 -6.4037 1.00000
33 -6.3028 1.00000
34 -6.2995 1.00000
35 -6.2688 1.00000
36 -6.1900 1.00000
37 -6.1871 1.00000
38 -6.1777 1.00000
39 -6.0854 1.00000
40 -6.0716 1.00000
41 -6.0683 1.00000
42 -6.0442 1.00000
43 -6.0407 1.00000
44 -5.9426 1.00000
45 -5.9319 1.00000
46 -5.9232 1.00000
47 -5.8898 1.00000
48 -5.8336 1.00000
49 -5.8282 1.00000
50 -5.7682 1.00000
51 -5.7589 1.00000
52 -5.7468 1.00000
53 -5.7303 1.00000
54 -5.7257 1.00000
55 -5.7092 1.00000
56 -5.7000 1.00000
57 -5.6862 1.00000
58 -5.6724 1.00000
59 -5.6686 1.00000
60 -5.6640 1.00000
61 -5.6559 1.00000
62 -5.6510 1.00000
63 -5.6462 1.00000
64 -5.5889 1.00000
65 -5.5706 1.00000
66 -5.5487 1.00000
67 -5.4985 1.00000
68 -5.4941 1.00000
69 -5.4297 1.00000
70 -5.4070 1.00000
71 -5.3965 1.00000
72 -5.3264 1.00000
73 -5.3185 1.00000
74 -5.3070 1.00000
75 -5.3047 1.00000
76 -5.2416 1.00000
77 -5.2389 1.00000
78 -5.1247 1.00000
79 -5.1173 1.00000
80 -5.0225 1.00000
81 -5.0011 1.00000
82 -4.9467 1.00000
83 -4.9394 1.00000
84 -4.9307 1.00000
85 -4.8909 1.00000
86 -4.8854 1.00000
87 -4.8420 1.00000
88 -4.7923 1.00000
89 -4.7830 1.00000
90 -4.7654 1.00000
91 -4.7539 1.00000
92 -4.7213 1.00000
93 -4.7191 1.00000
94 -4.6939 1.00000
95 -4.6880 1.00000
96 -4.6559 1.00000
97 -4.5994 1.00000
98 -4.5983 1.00000
99 -4.5628 1.00000
100 -4.5397 1.00000
101 -4.5272 1.00000
102 -4.4961 1.00000
103 -4.4918 1.00000
104 -4.4710 1.00000
105 -4.4580 1.00000
106 -4.4536 1.00000
107 -4.4262 1.00000
108 -4.4155 1.00000
109 -4.3398 1.00000
110 -4.3367 1.00000
111 -4.3116 1.00000
112 -4.3010 1.00000
113 -4.2795 1.00000
114 -4.2702 1.00000
115 -4.2203 1.00000
116 -4.2188 1.00000
117 -4.1910 1.00000
118 -4.1142 1.00000
119 -4.0810 1.00000
120 -4.0790 1.00000
121 -4.0568 1.00000
122 -4.0372 1.00000
123 -4.0063 1.00000
124 -3.9731 1.00000
125 -3.9465 1.00000
126 -3.9156 1.00000
127 -3.8896 1.00000
128 -3.8767 1.00000
129 -3.8737 1.00000
130 -3.8542 1.00000
131 -3.8386 1.00000
132 -3.8200 1.00000
133 -3.7802 1.00000
134 -3.7690 1.00000
135 -3.7672 1.00000
136 -3.7579 1.00000
137 -3.7520 1.00000
138 -3.7247 1.00000
139 -3.7027 1.00000
140 -3.6913 1.00000
141 -3.6736 1.00000
142 -3.6618 1.00000
143 -3.6483 1.00000
144 -3.6346 1.00000
145 -3.6041 1.00000
146 -3.5825 1.00000
147 -3.5667 1.00000
148 -3.4889 1.00000
149 -3.4795 1.00000
150 -3.4728 1.00000
151 -3.4662 1.00000
152 -3.4596 1.00000
153 -3.4515 1.00000
154 -3.4299 1.00000
155 -3.4048 1.00000
156 -3.3810 1.00000
157 -3.3697 1.00000
158 -3.3470 1.00000
159 -3.3393 1.00000
160 -3.3297 1.00000
161 -3.3197 1.00000
162 -3.3103 1.00000
163 -3.2928 1.00000
164 -3.2681 1.00000
165 -3.2572 1.00000
166 -3.2494 1.00000
167 -3.2476 1.00000
168 -3.2150 1.00000
169 -3.2109 1.00000
170 -3.1961 1.00000
171 -3.1952 1.00000
172 -3.1729 1.00000
173 -3.1389 1.00000
174 -3.1368 1.00000
175 -3.1095 1.00000
176 -3.1016 1.00000
177 -3.0954 1.00000
178 -3.0874 1.00000
179 -3.0817 1.00000
180 -3.0698 1.00000
181 -3.0546 1.00000
182 -3.0465 1.00000
183 -3.0326 1.00000
184 -2.9885 1.00000
185 -2.9740 1.00000
186 -2.9656 1.00000
187 -2.9503 1.00000
188 -2.9382 1.00000
189 -2.9356 1.00000
190 -2.9177 1.00000
191 -2.9116 1.00000
192 -2.9015 1.00000
193 -2.8953 1.00000
194 -2.8916 1.00000
195 -2.8861 1.00000
196 -2.8726 1.00000
197 -2.8596 1.00000
198 -2.8543 1.00000
199 -2.8168 1.00000
200 -2.7920 1.00000
201 -2.7756 1.00000
202 -2.6924 1.00000
203 -2.6835 1.00000
204 -2.6754 1.00000
205 -2.6097 1.00000
206 -2.6041 1.00000
207 -2.5896 1.00000
208 -2.5823 1.00000
209 -2.5474 1.00000
210 -2.5314 1.00000
211 -2.4803 1.00000
212 -2.4775 1.00000
213 -2.4693 1.00000
214 -2.4444 1.00000
215 -2.4110 1.00000
216 -2.3186 1.00000
217 -2.3044 1.00000
218 -2.3018 1.00000
219 -2.2956 1.00000
220 -2.2931 1.00000
221 -2.2493 1.00000
222 -2.1474 1.00000
223 -2.1441 1.00000
224 -2.1394 1.00000
225 -2.1341 1.00000
226 -2.1302 1.00000
227 -2.1282 1.00000
228 -2.1220 1.00000
229 -2.1169 1.00000
230 -2.0982 1.00000
231 -2.0905 1.00000
232 -2.0753 1.00000
233 -2.0586 1.00000
234 -2.0321 1.00000
235 -2.0263 1.00000
236 -2.0129 1.00000
237 -2.0014 1.00000
238 -1.9339 1.00000
239 -1.9278 1.00000
240 -1.9188 1.00000
241 -1.9151 1.00000
242 -1.8741 1.00000
243 -1.8584 1.00000
244 -1.8096 1.00000
245 -1.7701 1.00000
246 -1.7503 1.00000
247 -1.7218 1.00000
248 -1.7132 1.00000
249 -1.6883 1.00000
250 -1.6653 1.00000
251 -1.6555 1.00000
252 -1.6473 1.00000
253 -1.5705 1.00000
254 -1.5593 1.00000
255 -1.5393 1.00000
256 -1.5325 1.00000
257 -1.4709 1.00000
258 -1.4660 1.00000
259 -1.3804 1.00000
260 -1.3671 1.00000
261 -1.3589 1.00000
262 -1.3409 1.00000
263 -1.3258 1.00000
264 -1.3213 1.00000
265 -1.3027 1.00000
266 -1.2731 1.00000
267 -1.2600 1.00000
268 -1.1882 1.00000
269 -1.1787 1.00000
270 -1.1532 1.00000
271 -1.1502 1.00000
272 -1.1370 1.00000
273 -1.1336 1.00000
274 -1.1010 1.00000
275 -1.0965 1.00000
276 -1.0751 1.00000
277 -1.0691 1.00000
278 -1.0670 1.00000
279 -1.0571 1.00000
280 -1.0536 1.00000
281 -1.0296 1.00000
282 -1.0223 1.00000
283 -0.9977 1.00000
284 -0.9911 1.00000
285 -0.9618 1.00000
286 -0.9435 1.00000
287 -0.9371 1.00000
288 -0.9086 1.00000
289 -0.8915 1.00000
290 -0.8645 1.00000
291 -0.8565 1.00000
292 -0.8139 1.00000
293 -0.8022 1.00000
294 -0.7991 1.00000
295 -0.7902 1.00000
296 -0.7812 1.00000
297 -0.7613 1.00000
298 -0.6434 1.00000
299 -0.6326 1.00000
300 -0.5971 1.00000
301 -0.5847 1.00000
302 -0.5757 1.00000
303 -0.5578 1.00000
304 -0.5280 1.00000
305 -0.5255 1.00000
306 -0.5051 1.00000
307 -0.4704 1.00000
308 -0.4591 1.00000
309 -0.4424 1.00000
310 -0.4009 1.00000
311 -0.3959 1.00000
312 -0.3833 1.00000
313 -0.3739 1.00000
314 -0.3428 1.00000
315 -0.3288 1.00000
316 -0.3235 1.00000
317 -0.2891 1.00000
318 -0.2744 1.00000
319 -0.2698 1.00000
320 -0.2486 1.00000
321 -0.2144 1.00000
322 -0.2054 1.00000
323 -0.1802 1.00000
324 -0.1741 1.00000
325 -0.1514 1.00000
326 -0.1509 1.00000
327 -0.1402 1.00000
328 -0.1324 1.00001
329 -0.1251 1.00003
330 -0.1004 1.00043
331 -0.0922 1.00094
332 -0.0868 1.00153
333 -0.0836 1.00200
334 -0.0692 1.00601
335 -0.0593 1.01134
336 -0.0494 1.01898
337 0.0243 0.67726
338 0.0414 0.39306
339 0.0477 0.29331
340 0.0529 0.21844
341 0.0828 -0.01984
342 0.0999 -0.03474
343 0.1030 -0.03320
344 0.1108 -0.02700
345 0.1161 -0.02207
346 0.1188 -0.01967
347 0.1289 -0.01169
348 0.1506 -0.00259
349 0.1522 -0.00227
350 0.2833 -0.00000
351 0.2948 -0.00000
352 0.3115 -0.00000
353 0.3431 -0.00000
354 0.3465 -0.00000
355 0.3702 -0.00000
356 0.3794 -0.00000
357 0.3845 -0.00000
358 0.5763 -0.00000
359 0.6912 -0.00000
360 0.7100 -0.00000
361 0.7140 -0.00000
362 0.8273 -0.00000
363 0.8415 -0.00000
364 0.8940 -0.00000
365 0.9096 -0.00000
366 0.9709 -0.00000
367 1.5239 0.00000
368 1.6491 0.00000
369 1.6508 0.00000
370 1.7350 0.00000
371 1.8209 0.00000
372 1.9301 0.00000
373 1.9595 0.00000
374 2.0188 0.00000
375 2.0194 0.00000
376 2.1388 0.00000
377 2.1845 0.00000
378 2.3434 0.00000
379 2.3547 0.00000
380 2.5250 0.00000
381 2.5360 0.00000
382 2.9887 0.00000
383 3.0094 0.00000
384 3.0336 0.00000
385 3.0668 0.00000
386 3.2228 0.00000
387 3.3159 0.00000
388 3.5642 0.00000
389 3.5666 0.00000
390 3.5870 0.00000
391 3.6197 0.00000
392 4.0236 0.00000
393 4.0409 0.00000
394 4.1422 0.00000
395 4.1909 0.00000
396 4.2157 0.00000
397 4.3072 0.00000
398 4.3466 0.00000
399 4.3634 0.00000
400 4.5010 0.00000
401 4.5095 0.00000
402 4.6973 0.00000
403 4.8125 0.00000
404 5.2405 0.00000
405 5.2912 0.00000
406 5.2999 0.00000
407 5.3193 0.00000
408 5.4510 0.00000
409 5.5050 0.00000
410 5.5890 0.00000
411 5.6297 0.00000
412 5.6719 0.00000
413 5.7205 0.00000
414 5.7554 0.00000
415 5.8393 0.00000
416 5.9486 0.00000
417 5.9877 0.00000
418 6.0110 0.00000
419 6.0396 0.00000
420 6.1182 0.00000
421 6.1719 0.00000
422 6.1957 0.00000
423 6.2301 0.00000
424 6.2349 0.00000
425 6.2420 0.00000
426 6.2699 0.00000
427 6.2953 0.00000
428 6.3349 0.00000
429 6.3545 0.00000
430 6.3929 0.00000
431 6.4656 0.00000
432 6.6321 0.00000
433 6.7275 0.00000
434 6.8198 0.00000
435 6.8479 0.00000
436 6.8621 0.00000
437 6.9234 0.00000
438 6.9511 0.00000
439 6.9712 0.00000
440 7.0065 0.00000
441 7.0314 0.00000
442 7.0628 0.00000
443 7.0855 0.00000
444 7.1470 0.00000
445 7.1624 0.00000
446 7.1966 0.00000
447 7.2794 0.00000
448 7.3177 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.1042 1.00000
2 -21.6881 1.00000
3 -20.7954 1.00000
4 -20.5203 1.00000
5 -11.3740 1.00000
6 -9.3290 1.00000
7 -8.8640 1.00000
8 -8.6412 1.00000
9 -8.3794 1.00000
10 -8.0338 1.00000
11 -8.0325 1.00000
12 -7.9625 1.00000
13 -7.5694 1.00000
14 -7.4736 1.00000
15 -7.3253 1.00000
16 -7.2046 1.00000
17 -7.1430 1.00000
18 -7.1399 1.00000
19 -7.0180 1.00000
20 -6.8487 1.00000
21 -6.8144 1.00000
22 -6.8097 1.00000
23 -6.8044 1.00000
24 -6.7969 1.00000
25 -6.6286 1.00000
26 -6.6265 1.00000
27 -6.5718 1.00000
28 -6.4725 1.00000
29 -6.4690 1.00000
30 -6.4317 1.00000
31 -6.4036 1.00000
32 -6.4029 1.00000
33 -6.3036 1.00000
34 -6.3007 1.00000
35 -6.2694 1.00000
36 -6.1916 1.00000
37 -6.1889 1.00000
38 -6.1794 1.00000
39 -6.0797 1.00000
40 -6.0736 1.00000
41 -6.0709 1.00000
42 -6.0453 1.00000
43 -6.0394 1.00000
44 -5.9378 1.00000
45 -5.9332 1.00000
46 -5.9177 1.00000
47 -5.8800 1.00000
48 -5.8415 1.00000
49 -5.8233 1.00000
50 -5.7723 1.00000
51 -5.7558 1.00000
52 -5.7506 1.00000
53 -5.7305 1.00000
54 -5.7244 1.00000
55 -5.7076 1.00000
56 -5.6930 1.00000
57 -5.6814 1.00000
58 -5.6730 1.00000
59 -5.6665 1.00000
60 -5.6632 1.00000
61 -5.6549 1.00000
62 -5.6518 1.00000
63 -5.6488 1.00000
64 -5.6155 1.00000
65 -5.5719 1.00000
66 -5.5334 1.00000
67 -5.5002 1.00000
68 -5.4929 1.00000
69 -5.4304 1.00000
70 -5.4066 1.00000
71 -5.4013 1.00000
72 -5.3235 1.00000
73 -5.3202 1.00000
74 -5.3078 1.00000
75 -5.3007 1.00000
76 -5.2422 1.00000
77 -5.2405 1.00000
78 -5.1244 1.00000
79 -5.1152 1.00000
80 -5.0221 1.00000
81 -4.9991 1.00000
82 -4.9652 1.00000
83 -4.9457 1.00000
84 -4.9122 1.00000
85 -4.8869 1.00000
86 -4.8836 1.00000
87 -4.8507 1.00000
88 -4.7914 1.00000
89 -4.7799 1.00000
90 -4.7711 1.00000
91 -4.7458 1.00000
92 -4.7264 1.00000
93 -4.7117 1.00000
94 -4.6953 1.00000
95 -4.6915 1.00000
96 -4.6601 1.00000
97 -4.6029 1.00000
98 -4.5937 1.00000
99 -4.5651 1.00000
100 -4.5444 1.00000
101 -4.5226 1.00000
102 -4.4900 1.00000
103 -4.4884 1.00000
104 -4.4715 1.00000
105 -4.4582 1.00000
106 -4.4489 1.00000
107 -4.4201 1.00000
108 -4.4156 1.00000
109 -4.3428 1.00000
110 -4.3351 1.00000
111 -4.3159 1.00000
112 -4.3038 1.00000
113 -4.2826 1.00000
114 -4.2633 1.00000
115 -4.2273 1.00000
116 -4.2183 1.00000
117 -4.1891 1.00000
118 -4.1122 1.00000
119 -4.0853 1.00000
120 -4.0816 1.00000
121 -4.0559 1.00000
122 -4.0374 1.00000
123 -4.0123 1.00000
124 -3.9668 1.00000
125 -3.9459 1.00000
126 -3.9173 1.00000
127 -3.8882 1.00000
128 -3.8750 1.00000
129 -3.8674 1.00000
130 -3.8590 1.00000
131 -3.8391 1.00000
132 -3.8162 1.00000
133 -3.7843 1.00000
134 -3.7740 1.00000
135 -3.7678 1.00000
136 -3.7524 1.00000
137 -3.7459 1.00000
138 -3.7133 1.00000
139 -3.6990 1.00000
140 -3.6939 1.00000
141 -3.6806 1.00000
142 -3.6672 1.00000
143 -3.6508 1.00000
144 -3.6437 1.00000
145 -3.6131 1.00000
146 -3.5961 1.00000
147 -3.5670 1.00000
148 -3.4887 1.00000
149 -3.4749 1.00000
150 -3.4683 1.00000
151 -3.4649 1.00000
152 -3.4558 1.00000
153 -3.4499 1.00000
154 -3.4295 1.00000
155 -3.3970 1.00000
156 -3.3813 1.00000
157 -3.3686 1.00000
158 -3.3505 1.00000
159 -3.3430 1.00000
160 -3.3278 1.00000
161 -3.3223 1.00000
162 -3.3101 1.00000
163 -3.2902 1.00000
164 -3.2739 1.00000
165 -3.2629 1.00000
166 -3.2554 1.00000
167 -3.2496 1.00000
168 -3.2257 1.00000
169 -3.2164 1.00000
170 -3.2043 1.00000
171 -3.1946 1.00000
172 -3.1690 1.00000
173 -3.1396 1.00000
174 -3.1294 1.00000
175 -3.1210 1.00000
176 -3.1084 1.00000
177 -3.1030 1.00000
178 -3.0895 1.00000
179 -3.0788 1.00000
180 -3.0636 1.00000
181 -3.0593 1.00000
182 -3.0444 1.00000
183 -3.0225 1.00000
184 -2.9864 1.00000
185 -2.9754 1.00000
186 -2.9695 1.00000
187 -2.9487 1.00000
188 -2.9376 1.00000
189 -2.9344 1.00000
190 -2.9188 1.00000
191 -2.9035 1.00000
192 -2.8984 1.00000
193 -2.8925 1.00000
194 -2.8808 1.00000
195 -2.8756 1.00000
196 -2.8726 1.00000
197 -2.8632 1.00000
198 -2.8498 1.00000
199 -2.7993 1.00000
200 -2.7903 1.00000
201 -2.7653 1.00000
202 -2.6984 1.00000
203 -2.6916 1.00000
204 -2.6583 1.00000
205 -2.6079 1.00000
206 -2.6012 1.00000
207 -2.5897 1.00000
208 -2.5810 1.00000
209 -2.5569 1.00000
210 -2.5317 1.00000
211 -2.4863 1.00000
212 -2.4811 1.00000
213 -2.4713 1.00000
214 -2.4444 1.00000
215 -2.4310 1.00000
216 -2.3176 1.00000
217 -2.3118 1.00000
218 -2.3036 1.00000
219 -2.3002 1.00000
220 -2.2662 1.00000
221 -2.2522 1.00000
222 -2.1480 1.00000
223 -2.1443 1.00000
224 -2.1374 1.00000
225 -2.1360 1.00000
226 -2.1297 1.00000
227 -2.1246 1.00000
228 -2.1182 1.00000
229 -2.1156 1.00000
230 -2.1054 1.00000
231 -2.0847 1.00000
232 -2.0716 1.00000
233 -2.0613 1.00000
234 -2.0311 1.00000
235 -2.0242 1.00000
236 -2.0138 1.00000
237 -2.0053 1.00000
238 -1.9388 1.00000
239 -1.9327 1.00000
240 -1.9114 1.00000
241 -1.8985 1.00000
242 -1.8741 1.00000
243 -1.8543 1.00000
244 -1.8368 1.00000
245 -1.7693 1.00000
246 -1.7512 1.00000
247 -1.7176 1.00000
248 -1.7111 1.00000
249 -1.6807 1.00000
250 -1.6662 1.00000
251 -1.6613 1.00000
252 -1.6520 1.00000
253 -1.5706 1.00000
254 -1.5585 1.00000
255 -1.5352 1.00000
256 -1.5294 1.00000
257 -1.4688 1.00000
258 -1.4651 1.00000
259 -1.3832 1.00000
260 -1.3666 1.00000
261 -1.3612 1.00000
262 -1.3378 1.00000
263 -1.3326 1.00000
264 -1.3190 1.00000
265 -1.3064 1.00000
266 -1.2747 1.00000
267 -1.2517 1.00000
268 -1.1879 1.00000
269 -1.1690 1.00000
270 -1.1589 1.00000
271 -1.1520 1.00000
272 -1.1469 1.00000
273 -1.1350 1.00000
274 -1.0967 1.00000
275 -1.0952 1.00000
276 -1.0767 1.00000
277 -1.0677 1.00000
278 -1.0647 1.00000
279 -1.0534 1.00000
280 -1.0484 1.00000
281 -1.0259 1.00000
282 -1.0241 1.00000
283 -0.9969 1.00000
284 -0.9902 1.00000
285 -0.9589 1.00000
286 -0.9495 1.00000
287 -0.9325 1.00000
288 -0.9140 1.00000
289 -0.8971 1.00000
290 -0.8627 1.00000
291 -0.8600 1.00000
292 -0.8101 1.00000
293 -0.8009 1.00000
294 -0.7984 1.00000
295 -0.7931 1.00000
296 -0.7792 1.00000
297 -0.7552 1.00000
298 -0.6372 1.00000
299 -0.6274 1.00000
300 -0.6167 1.00000
301 -0.5872 1.00000
302 -0.5778 1.00000
303 -0.5652 1.00000
304 -0.5288 1.00000
305 -0.5232 1.00000
306 -0.5058 1.00000
307 -0.4712 1.00000
308 -0.4585 1.00000
309 -0.4376 1.00000
310 -0.4022 1.00000
311 -0.3951 1.00000
312 -0.3899 1.00000
313 -0.3713 1.00000
314 -0.3425 1.00000
315 -0.3307 1.00000
316 -0.3286 1.00000
317 -0.2858 1.00000
318 -0.2752 1.00000
319 -0.2722 1.00000
320 -0.2506 1.00000
321 -0.2194 1.00000
322 -0.2040 1.00000
323 -0.1750 1.00000
324 -0.1704 1.00000
325 -0.1575 1.00000
326 -0.1507 1.00000
327 -0.1397 1.00000
328 -0.1353 1.00001
329 -0.1295 1.00002
330 -0.0988 1.00050
331 -0.0894 1.00121
332 -0.0851 1.00177
333 -0.0823 1.00223
334 -0.0746 1.00407
335 -0.0570 1.01291
336 -0.0497 1.01871
337 0.0288 0.60431
338 0.0438 0.35471
339 0.0519 0.23156
340 0.0561 0.17636
341 0.0810 -0.01465
342 0.1050 -0.03181
343 0.1112 -0.02665
344 0.1163 -0.02191
345 0.1182 -0.02016
346 0.1224 -0.01660
347 0.1244 -0.01492
348 0.1511 -0.00248
349 0.1525 -0.00222
350 0.2944 -0.00000
351 0.3074 -0.00000
352 0.3122 -0.00000
353 0.3325 -0.00000
354 0.3349 -0.00000
355 0.3680 -0.00000
356 0.3727 -0.00000
357 0.3847 -0.00000
358 0.5719 -0.00000
359 0.6969 -0.00000
360 0.7114 -0.00000
361 0.7120 -0.00000
362 0.8242 -0.00000
363 0.8399 -0.00000
364 0.8968 -0.00000
365 0.8996 -0.00000
366 0.9681 -0.00000
367 1.5213 0.00000
368 1.6494 0.00000
369 1.6561 0.00000
370 1.7271 0.00000
371 1.8253 0.00000
372 1.9307 0.00000
373 1.9551 0.00000
374 2.0179 0.00000
375 2.0202 0.00000
376 2.1341 0.00000
377 2.1997 0.00000
378 2.3424 0.00000
379 2.3497 0.00000
380 2.5263 0.00000
381 2.5345 0.00000
382 2.9932 0.00000
383 3.0183 0.00000
384 3.0400 0.00000
385 3.0556 0.00000
386 3.2144 0.00000
387 3.3206 0.00000
388 3.5650 0.00000
389 3.5689 0.00000
390 3.5870 0.00000
391 3.6243 0.00000
392 4.0228 0.00000
393 4.0477 0.00000
394 4.1403 0.00000
395 4.1692 0.00000
396 4.2369 0.00000
397 4.3071 0.00000
398 4.3389 0.00000
399 4.3575 0.00000
400 4.4976 0.00000
401 4.5133 0.00000
402 4.6785 0.00000
403 4.8234 0.00000
404 5.1331 0.00000
405 5.2879 0.00000
406 5.3000 0.00000
407 5.4368 0.00000
408 5.4728 0.00000
409 5.5206 0.00000
410 5.5882 0.00000
411 5.6419 0.00000
412 5.6839 0.00000
413 5.7305 0.00000
414 5.7580 0.00000
415 5.8182 0.00000
416 5.9407 0.00000
417 5.9636 0.00000
418 5.9997 0.00000
419 6.0204 0.00000
420 6.0943 0.00000
421 6.1800 0.00000
422 6.1969 0.00000
423 6.2242 0.00000
424 6.2329 0.00000
425 6.2387 0.00000
426 6.2662 0.00000
427 6.2769 0.00000
428 6.3288 0.00000
429 6.3367 0.00000
430 6.4020 0.00000
431 6.4660 0.00000
432 6.6177 0.00000
433 6.7101 0.00000
434 6.7957 0.00000
435 6.8552 0.00000
436 6.8765 0.00000
437 6.9260 0.00000
438 6.9814 0.00000
439 7.0063 0.00000
440 7.0147 0.00000
441 7.0300 0.00000
442 7.0596 0.00000
443 7.0826 0.00000
444 7.1178 0.00000
445 7.1630 0.00000
446 7.2716 0.00000
447 7.3138 0.00000
448 7.3639 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1043 1.00000
2 -21.6881 1.00000
3 -20.7955 1.00000
4 -20.5204 1.00000
5 -11.3740 1.00000
6 -8.9285 1.00000
7 -8.8622 1.00000
8 -8.8534 1.00000
9 -8.7974 1.00000
10 -8.3791 1.00000
11 -7.5775 1.00000
12 -7.5356 1.00000
13 -7.5200 1.00000
14 -7.5108 1.00000
15 -7.4520 1.00000
16 -7.2070 1.00000
17 -7.1635 1.00000
18 -7.1583 1.00000
19 -7.1542 1.00000
20 -6.7013 1.00000
21 -6.6952 1.00000
22 -6.6898 1.00000
23 -6.6816 1.00000
24 -6.6788 1.00000
25 -6.6763 1.00000
26 -6.4244 1.00000
27 -6.4117 1.00000
28 -6.3996 1.00000
29 -6.3860 1.00000
30 -6.3847 1.00000
31 -6.3800 1.00000
32 -6.3301 1.00000
33 -6.3287 1.00000
34 -6.3243 1.00000
35 -6.3211 1.00000
36 -6.3193 1.00000
37 -6.3167 1.00000
38 -6.1944 1.00000
39 -6.1887 1.00000
40 -6.1785 1.00000
41 -6.1754 1.00000
42 -6.1697 1.00000
43 -6.1669 1.00000
44 -6.1285 1.00000
45 -6.1226 1.00000
46 -6.1188 1.00000
47 -5.8885 1.00000
48 -5.8814 1.00000
49 -5.8799 1.00000
50 -5.8756 1.00000
51 -5.8744 1.00000
52 -5.8730 1.00000
53 -5.7738 1.00000
54 -5.7541 1.00000
55 -5.7489 1.00000
56 -5.7450 1.00000
57 -5.6956 1.00000
58 -5.6855 1.00000
59 -5.6806 1.00000
60 -5.6767 1.00000
61 -5.6715 1.00000
62 -5.5913 1.00000
63 -5.4027 1.00000
64 -5.3994 1.00000
65 -5.3905 1.00000
66 -5.3817 1.00000
67 -5.3785 1.00000
68 -5.3734 1.00000
69 -5.3712 1.00000
70 -5.3654 1.00000
71 -5.3577 1.00000
72 -5.3408 1.00000
73 -5.3348 1.00000
74 -5.3328 1.00000
75 -5.2474 1.00000
76 -5.2436 1.00000
77 -5.2349 1.00000
78 -5.2316 1.00000
79 -5.2288 1.00000
80 -5.2260 1.00000
81 -5.1231 1.00000
82 -5.1097 1.00000
83 -5.1006 1.00000
84 -4.9471 1.00000
85 -4.9005 1.00000
86 -4.8914 1.00000
87 -4.8600 1.00000
88 -4.7771 1.00000
89 -4.7660 1.00000
90 -4.7634 1.00000
91 -4.7576 1.00000
92 -4.7538 1.00000
93 -4.7470 1.00000
94 -4.7354 1.00000
95 -4.7318 1.00000
96 -4.7299 1.00000
97 -4.7193 1.00000
98 -4.7006 1.00000
99 -4.6142 1.00000
100 -4.6128 1.00000
101 -4.6094 1.00000
102 -4.5585 1.00000
103 -4.5055 1.00000
104 -4.4376 1.00000
105 -4.4202 1.00000
106 -4.4142 1.00000
107 -4.4101 1.00000
108 -4.4026 1.00000
109 -4.3974 1.00000
110 -4.3876 1.00000
111 -4.2749 1.00000
112 -4.2648 1.00000
113 -4.2609 1.00000
114 -4.1903 1.00000
115 -4.1499 1.00000
116 -4.1418 1.00000
117 -4.0909 1.00000
118 -4.0496 1.00000
119 -4.0431 1.00000
120 -4.0394 1.00000
121 -4.0340 1.00000
122 -4.0274 1.00000
123 -4.0224 1.00000
124 -4.0208 1.00000
125 -4.0171 1.00000
126 -4.0150 1.00000
127 -4.0120 1.00000
128 -4.0042 1.00000
129 -3.9289 1.00000
130 -3.9055 1.00000
131 -3.7585 1.00000
132 -3.7415 1.00000
133 -3.7310 1.00000
134 -3.7182 1.00000
135 -3.7080 1.00000
136 -3.7017 1.00000
137 -3.6994 1.00000
138 -3.6970 1.00000
139 -3.6580 1.00000
140 -3.6476 1.00000
141 -3.6384 1.00000
142 -3.5736 1.00000
143 -3.5699 1.00000
144 -3.5635 1.00000
145 -3.5577 1.00000
146 -3.5537 1.00000
147 -3.5430 1.00000
148 -3.4949 1.00000
149 -3.4741 1.00000
150 -3.4627 1.00000
151 -3.4562 1.00000
152 -3.4550 1.00000
153 -3.4512 1.00000
154 -3.4492 1.00000
155 -3.4431 1.00000
156 -3.4213 1.00000
157 -3.4041 1.00000
158 -3.3939 1.00000
159 -3.3886 1.00000
160 -3.3804 1.00000
161 -3.3772 1.00000
162 -3.3571 1.00000
163 -3.3310 1.00000
164 -3.3207 1.00000
165 -3.3098 1.00000
166 -3.2663 1.00000
167 -3.2526 1.00000
168 -3.2466 1.00000
169 -3.2123 1.00000
170 -3.1827 1.00000
171 -3.1790 1.00000
172 -3.1753 1.00000
173 -3.1669 1.00000
174 -3.1633 1.00000
175 -3.1574 1.00000
176 -3.1551 1.00000
177 -3.1530 1.00000
178 -3.1308 1.00000
179 -3.1188 1.00000
180 -3.1138 1.00000
181 -3.0941 1.00000
182 -3.0805 1.00000
183 -3.0777 1.00000
184 -3.0676 1.00000
185 -3.0492 1.00000
186 -3.0274 1.00000
187 -3.0204 1.00000
188 -3.0095 1.00000
189 -2.9908 1.00000
190 -2.9833 1.00000
191 -2.9351 1.00000
192 -2.9184 1.00000
193 -2.8935 1.00000
194 -2.8488 1.00000
195 -2.8448 1.00000
196 -2.8400 1.00000
197 -2.8316 1.00000
198 -2.8085 1.00000
199 -2.7384 1.00000
200 -2.7292 1.00000
201 -2.7233 1.00000
202 -2.7163 1.00000
203 -2.6900 1.00000
204 -2.6747 1.00000
205 -2.6554 1.00000
206 -2.6056 1.00000
207 -2.5751 1.00000
208 -2.5711 1.00000
209 -2.5479 1.00000
210 -2.5408 1.00000
211 -2.4507 1.00000
212 -2.4348 1.00000
213 -2.4212 1.00000
214 -2.1777 1.00000
215 -2.1758 1.00000
216 -2.1670 1.00000
217 -2.1018 1.00000
218 -2.0920 1.00000
219 -2.0856 1.00000
220 -2.0842 1.00000
221 -2.0808 1.00000
222 -2.0758 1.00000
223 -2.0550 1.00000
224 -2.0447 1.00000
225 -2.0406 1.00000
226 -2.0036 1.00000
227 -1.9917 1.00000
228 -1.9829 1.00000
229 -1.9763 1.00000
230 -1.9478 1.00000
231 -1.9434 1.00000
232 -1.9325 1.00000
233 -1.9287 1.00000
234 -1.9256 1.00000
235 -1.9224 1.00000
236 -1.9014 1.00000
237 -1.8896 1.00000
238 -1.8842 1.00000
239 -1.8258 1.00000
240 -1.8159 1.00000
241 -1.8076 1.00000
242 -1.8016 1.00000
243 -1.7884 1.00000
244 -1.7871 1.00000
245 -1.7776 1.00000
246 -1.7469 1.00000
247 -1.6970 1.00000
248 -1.6702 1.00000
249 -1.6653 1.00000
250 -1.6621 1.00000
251 -1.6553 1.00000
252 -1.6394 1.00000
253 -1.6332 1.00000
254 -1.6299 1.00000
255 -1.6179 1.00000
256 -1.6073 1.00000
257 -1.5778 1.00000
258 -1.5702 1.00000
259 -1.5653 1.00000
260 -1.5443 1.00000
261 -1.5266 1.00000
262 -1.3425 1.00000
263 -1.3155 1.00000
264 -1.2640 1.00000
265 -1.2255 1.00000
266 -1.2139 1.00000
267 -1.2058 1.00000
268 -1.1673 1.00000
269 -1.1632 1.00000
270 -1.1569 1.00000
271 -1.1537 1.00000
272 -1.1379 1.00000
273 -1.1327 1.00000
274 -1.0567 1.00000
275 -1.0484 1.00000
276 -1.0322 1.00000
277 -0.9580 1.00000
278 -0.9482 1.00000
279 -0.9452 1.00000
280 -0.9419 1.00000
281 -0.9398 1.00000
282 -0.9356 1.00000
283 -0.9260 1.00000
284 -0.9081 1.00000
285 -0.8854 1.00000
286 -0.8275 1.00000
287 -0.8122 1.00000
288 -0.7954 1.00000
289 -0.7908 1.00000
290 -0.7877 1.00000
291 -0.7838 1.00000
292 -0.7777 1.00000
293 -0.7715 1.00000
294 -0.7693 1.00000
295 -0.7643 1.00000
296 -0.7523 1.00000
297 -0.7453 1.00000
298 -0.7407 1.00000
299 -0.7345 1.00000
300 -0.7275 1.00000
301 -0.6816 1.00000
302 -0.6474 1.00000
303 -0.6123 1.00000
304 -0.5667 1.00000
305 -0.4953 1.00000
306 -0.4888 1.00000
307 -0.4818 1.00000
308 -0.4773 1.00000
309 -0.4693 1.00000
310 -0.4597 1.00000
311 -0.3778 1.00000
312 -0.3724 1.00000
313 -0.3667 1.00000
314 -0.3021 1.00000
315 -0.2967 1.00000
316 -0.2942 1.00000
317 -0.2934 1.00000
318 -0.2791 1.00000
319 -0.2732 1.00000
320 -0.2619 1.00000
321 -0.2592 1.00000
322 -0.2458 1.00000
323 -0.2076 1.00000
324 -0.1956 1.00000
325 -0.1931 1.00000
326 -0.1899 1.00000
327 -0.1864 1.00000
328 -0.1775 1.00000
329 -0.1540 1.00000
330 -0.1474 1.00000
331 -0.1430 1.00000
332 -0.1376 1.00001
333 -0.1334 1.00001
334 -0.1318 1.00001
335 -0.1275 1.00002
336 -0.1262 1.00002
337 -0.1185 1.00006
338 -0.1137 1.00011
339 -0.1024 1.00036
340 -0.0939 1.00081
341 -0.0878 1.00140
342 -0.0710 1.00530
343 -0.0263 1.03546
344 0.0859 -0.02673
345 0.1454 -0.00389
346 0.1502 -0.00267
347 0.1541 -0.00194
348 0.1580 -0.00139
349 0.1623 -0.00095
350 0.1735 -0.00032
351 0.1995 -0.00002
352 0.2061 -0.00001
353 0.2099 -0.00000
354 0.4832 -0.00000
355 0.4870 -0.00000
356 0.4966 -0.00000
357 0.4996 -0.00000
358 0.5033 -0.00000
359 0.5066 -0.00000
360 0.7144 -0.00000
361 0.7197 -0.00000
362 0.7259 -0.00000
363 0.7293 -0.00000
364 0.7324 -0.00000
365 0.7349 -0.00000
366 0.8357 -0.00000
367 0.8707 -0.00000
368 0.8846 -0.00000
369 1.2494 -0.00000
370 1.2676 -0.00000
371 1.3653 -0.00000
372 1.7414 0.00000
373 1.7638 0.00000
374 1.7696 0.00000
375 1.7785 0.00000
376 1.8294 0.00000
377 1.8632 0.00000
378 2.7853 0.00000
379 2.8012 0.00000
380 2.8501 0.00000
381 2.9251 0.00000
382 2.9691 0.00000
383 3.0333 0.00000
384 3.3359 0.00000
385 3.3385 0.00000
386 3.3463 0.00000
387 3.8053 0.00000
388 3.8168 0.00000
389 3.8220 0.00000
390 3.9802 0.00000
391 4.0374 0.00000
392 4.0529 0.00000
393 4.0584 0.00000
394 4.0885 0.00000
395 4.1357 0.00000
396 4.2337 0.00000
397 4.2737 0.00000
398 4.2867 0.00000
399 4.3131 0.00000
400 4.6477 0.00000
401 4.6871 0.00000
402 4.6909 0.00000
403 4.7092 0.00000
404 4.8510 0.00000
405 4.9368 0.00000
406 4.9841 0.00000
407 4.9920 0.00000
408 5.0765 0.00000
409 5.3356 0.00000
410 5.4819 0.00000
411 5.5421 0.00000
412 5.6183 0.00000
413 5.7268 0.00000
414 5.7798 0.00000
415 5.8244 0.00000
416 5.8791 0.00000
417 6.0117 0.00000
418 6.1002 0.00000
419 6.1114 0.00000
420 6.1374 0.00000
421 6.1452 0.00000
422 6.2148 0.00000
423 6.2274 0.00000
424 6.2730 0.00000
425 6.3024 0.00000
426 6.3586 0.00000
427 6.4501 0.00000
428 6.5726 0.00000
429 6.6097 0.00000
430 6.6432 0.00000
431 6.6489 0.00000
432 6.6794 0.00000
433 6.6943 0.00000
434 6.7146 0.00000
435 6.7641 0.00000
436 6.8419 0.00000
437 6.8720 0.00000
438 6.8934 0.00000
439 6.9229 0.00000
440 7.0782 0.00000
441 7.1683 0.00000
442 7.1949 0.00000
443 7.2358 0.00000
444 7.2597 0.00000
445 7.3237 0.00000
446 7.4159 0.00000
447 7.5039 0.00000
448 7.5979 0.00000
Fermi energy: 0.0350648150
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0988 1.00000
2 -21.6826 1.00000
3 -20.7969 1.00000
4 -20.5206 1.00000
5 -11.3605 1.00000
6 -9.5714 1.00000
7 -8.8612 1.00000
8 -8.3825 1.00000
9 -8.1990 1.00000
10 -7.7352 1.00000
11 -7.7326 1.00000
12 -7.7318 1.00000
13 -7.7262 1.00000
14 -7.7229 1.00000
15 -7.7204 1.00000
16 -7.5513 1.00000
17 -7.4656 1.00000
18 -7.2046 1.00000
19 -7.0885 1.00000
20 -7.0426 1.00000
21 -6.8006 1.00000
22 -6.7991 1.00000
23 -6.7969 1.00000
24 -6.6583 1.00000
25 -6.6568 1.00000
26 -6.6545 1.00000
27 -6.6518 1.00000
28 -6.6435 1.00000
29 -6.6379 1.00000
30 -6.6350 1.00000
31 -6.6311 1.00000
32 -6.6307 1.00000
33 -6.1991 1.00000
34 -6.1951 1.00000
35 -6.1926 1.00000
36 -5.9360 1.00000
37 -5.9048 1.00000
38 -5.8991 1.00000
39 -5.8964 1.00000
40 -5.8943 1.00000
41 -5.8868 1.00000
42 -5.8853 1.00000
43 -5.8834 1.00000
44 -5.8827 1.00000
45 -5.8813 1.00000
46 -5.8783 1.00000
47 -5.8772 1.00000
48 -5.8740 1.00000
49 -5.8707 1.00000
50 -5.8701 1.00000
51 -5.8095 1.00000
52 -5.7883 1.00000
53 -5.7839 1.00000
54 -5.7403 1.00000
55 -5.7279 1.00000
56 -5.7254 1.00000
57 -5.7247 1.00000
58 -5.7221 1.00000
59 -5.7187 1.00000
60 -5.6316 1.00000
61 -5.5497 1.00000
62 -5.5326 1.00000
63 -5.5281 1.00000
64 -5.5255 1.00000
65 -5.5219 1.00000
66 -5.4989 1.00000
67 -5.4125 1.00000
68 -5.4039 1.00000
69 -5.4007 1.00000
70 -5.4002 1.00000
71 -5.3973 1.00000
72 -5.3962 1.00000
73 -5.0731 1.00000
74 -5.0594 1.00000
75 -5.0564 1.00000
76 -5.0540 1.00000
77 -5.0522 1.00000
78 -5.0486 1.00000
79 -4.9895 1.00000
80 -4.9613 1.00000
81 -4.9562 1.00000
82 -4.9268 1.00000
83 -4.9065 1.00000
84 -4.9023 1.00000
85 -4.8904 1.00000
86 -4.8875 1.00000
87 -4.8848 1.00000
88 -4.8632 1.00000
89 -4.8559 1.00000
90 -4.8520 1.00000
91 -4.8480 1.00000
92 -4.8468 1.00000
93 -4.8439 1.00000
94 -4.7884 1.00000
95 -4.5574 1.00000
96 -4.4869 1.00000
97 -4.4571 1.00000
98 -4.4416 1.00000
99 -4.4395 1.00000
100 -4.4351 1.00000
101 -4.4286 1.00000
102 -4.4005 1.00000
103 -4.3906 1.00000
104 -4.3886 1.00000
105 -4.3872 1.00000
106 -4.3817 1.00000
107 -4.3797 1.00000
108 -4.3775 1.00000
109 -4.3761 1.00000
110 -4.3732 1.00000
111 -4.3720 1.00000
112 -4.3662 1.00000
113 -4.3546 1.00000
114 -4.2659 1.00000
115 -4.2507 1.00000
116 -4.2466 1.00000
117 -4.2451 1.00000
118 -4.2436 1.00000
119 -4.2399 1.00000
120 -4.0934 1.00000
121 -3.9934 1.00000
122 -3.9686 1.00000
123 -3.9652 1.00000
124 -3.9548 1.00000
125 -3.9475 1.00000
126 -3.9424 1.00000
127 -3.9390 1.00000
128 -3.9382 1.00000
129 -3.9031 1.00000
130 -3.8711 1.00000
131 -3.8660 1.00000
132 -3.8629 1.00000
133 -3.8603 1.00000
134 -3.8240 1.00000
135 -3.8096 1.00000
136 -3.8022 1.00000
137 -3.7979 1.00000
138 -3.7874 1.00000
139 -3.7841 1.00000
140 -3.7732 1.00000
141 -3.6628 1.00000
142 -3.6537 1.00000
143 -3.6520 1.00000
144 -3.6485 1.00000
145 -3.6441 1.00000
146 -3.6380 1.00000
147 -3.6336 1.00000
148 -3.6316 1.00000
149 -3.6237 1.00000
150 -3.5219 1.00000
151 -3.5208 1.00000
152 -3.4260 1.00000
153 -3.4224 1.00000
154 -3.4201 1.00000
155 -3.4161 1.00000
156 -3.4109 1.00000
157 -3.4067 1.00000
158 -3.3362 1.00000
159 -3.3336 1.00000
160 -3.3242 1.00000
161 -3.3117 1.00000
162 -3.2970 1.00000
163 -3.1681 1.00000
164 -3.1654 1.00000
165 -3.1644 1.00000
166 -3.1600 1.00000
167 -3.1569 1.00000
168 -3.1507 1.00000
169 -3.0688 1.00000
170 -3.0637 1.00000
171 -3.0625 1.00000
172 -3.0565 1.00000
173 -3.0502 1.00000
174 -3.0436 1.00000
175 -3.0330 1.00000
176 -3.0047 1.00000
177 -2.9970 1.00000
178 -2.9923 1.00000
179 -2.9830 1.00000
180 -2.9759 1.00000
181 -2.9710 1.00000
182 -2.9688 1.00000
183 -2.9659 1.00000
184 -2.9651 1.00000
185 -2.9597 1.00000
186 -2.9582 1.00000
187 -2.9557 1.00000
188 -2.9533 1.00000
189 -2.9507 1.00000
190 -2.9489 1.00000
191 -2.9462 1.00000
192 -2.9442 1.00000
193 -2.9364 1.00000
194 -2.9352 1.00000
195 -2.9258 1.00000
196 -2.8906 1.00000
197 -2.8363 1.00000
198 -2.8247 1.00000
199 -2.8243 1.00000
200 -2.8189 1.00000
201 -2.8158 1.00000
202 -2.7950 1.00000
203 -2.7797 1.00000
204 -2.7715 1.00000
205 -2.7548 1.00000
206 -2.7530 1.00000
207 -2.7462 1.00000
208 -2.7011 1.00000
209 -2.6896 1.00000
210 -2.6764 1.00000
211 -2.6651 1.00000
212 -2.6600 1.00000
213 -2.6488 1.00000
214 -2.6411 1.00000
215 -2.6348 1.00000
216 -2.6276 1.00000
217 -2.4361 1.00000
218 -2.3535 1.00000
219 -2.2699 1.00000
220 -2.2642 1.00000
221 -2.2569 1.00000
222 -2.2533 1.00000
223 -2.2509 1.00000
224 -2.2483 1.00000
225 -2.1996 1.00000
226 -2.1939 1.00000
227 -2.1921 1.00000
228 -2.1887 1.00000
229 -2.1841 1.00000
230 -2.1832 1.00000
231 -2.1391 1.00000
232 -2.1351 1.00000
233 -2.1284 1.00000
234 -2.0777 1.00000
235 -2.0642 1.00000
236 -2.0360 1.00000
237 -1.9938 1.00000
238 -1.9894 1.00000
239 -1.9879 1.00000
240 -1.9817 1.00000
241 -1.9789 1.00000
242 -1.9735 1.00000
243 -1.9066 1.00000
244 -1.8986 1.00000
245 -1.8958 1.00000
246 -1.8891 1.00000
247 -1.8290 1.00000
248 -1.7786 1.00000
249 -1.6255 1.00000
250 -1.6116 1.00000
251 -1.5970 1.00000
252 -1.5954 1.00000
253 -1.5934 1.00000
254 -1.5868 1.00000
255 -1.5516 1.00000
256 -1.5401 1.00000
257 -1.5256 1.00000
258 -1.5184 1.00000
259 -1.5125 1.00000
260 -1.5085 1.00000
261 -1.5078 1.00000
262 -1.5031 1.00000
263 -1.4825 1.00000
264 -1.4794 1.00000
265 -1.4770 1.00000
266 -1.4737 1.00000
267 -1.4682 1.00000
268 -1.4608 1.00000
269 -1.3179 1.00000
270 -1.3069 1.00000
271 -1.3015 1.00000
272 -1.2964 1.00000
273 -1.2912 1.00000
274 -1.2883 1.00000
275 -1.2599 1.00000
276 -1.2394 1.00000
277 -1.2366 1.00000
278 -1.2328 1.00000
279 -1.2183 1.00000
280 -1.1946 1.00000
281 -1.1864 1.00000
282 -1.1832 1.00000
283 -1.1801 1.00000
284 -1.1759 1.00000
285 -1.1559 1.00000
286 -1.1482 1.00000
287 -1.0702 1.00000
288 -1.0465 1.00000
289 -1.0320 1.00000
290 -1.0253 1.00000
291 -1.0230 1.00000
292 -1.0143 1.00000
293 -1.0105 1.00000
294 -1.0014 1.00000
295 -0.9109 1.00000
296 -0.9092 1.00000
297 -0.9079 1.00000
298 -0.7334 1.00000
299 -0.7251 1.00000
300 -0.6875 1.00000
301 -0.5103 1.00000
302 -0.5071 1.00000
303 -0.5010 1.00000
304 -0.4987 1.00000
305 -0.4960 1.00000
306 -0.4941 1.00000
307 -0.4366 1.00000
308 -0.4332 1.00000
309 -0.3647 1.00000
310 -0.3137 1.00000
311 -0.3022 1.00000
312 -0.2978 1.00000
313 -0.2933 1.00000
314 -0.2615 1.00000
315 -0.2540 1.00000
316 -0.1870 1.00000
317 -0.1603 1.00000
318 -0.1514 1.00000
319 -0.0971 1.00060
320 -0.0961 1.00066
321 -0.0946 1.00075
322 0.0108 0.86222
323 0.0182 0.76891
324 0.0645 0.08481
325 0.0651 0.07942
326 0.0680 0.05558
327 0.0723 0.02559
328 0.0732 0.02031
329 0.0760 0.00523
330 0.0809 -0.01421
331 0.0816 -0.01649
332 0.0832 -0.02079
333 0.0904 -0.03297
334 0.0929 -0.03467
335 0.1007 -0.03441
336 0.1091 -0.02848
337 0.1340 -0.00856
338 0.1345 -0.00827
339 0.1366 -0.00721
340 0.2767 -0.00000
341 0.2908 -0.00000
342 0.2966 -0.00000
343 0.3063 -0.00000
344 0.3120 -0.00000
345 0.3139 -0.00000
346 0.3161 -0.00000
347 0.3322 -0.00000
348 0.3329 -0.00000
349 0.3371 -0.00000
350 0.3382 -0.00000
351 0.3418 -0.00000
352 0.3438 -0.00000
353 0.3822 -0.00000
354 0.4283 -0.00000
355 0.6173 -0.00000
356 0.6188 -0.00000
357 0.6200 -0.00000
358 0.6472 -0.00000
359 0.6479 -0.00000
360 0.6488 -0.00000
361 0.7235 -0.00000
362 0.9783 -0.00000
363 0.9939 -0.00000
364 1.0159 -0.00000
365 2.0997 0.00000
366 2.1013 0.00000
367 2.1016 0.00000
368 2.1036 0.00000
369 2.1043 0.00000
370 2.1063 0.00000
371 2.3499 0.00000
372 2.3831 0.00000
373 2.4017 0.00000
374 2.4060 0.00000
375 2.4210 0.00000
376 2.4258 0.00000
377 2.4506 0.00000
378 2.4731 0.00000
379 2.5578 0.00000
380 2.6259 0.00000
381 2.6389 0.00000
382 2.6406 0.00000
383 2.6414 0.00000
384 2.6696 0.00000
385 2.6927 0.00000
386 2.7680 0.00000
387 2.7768 0.00000
388 2.7829 0.00000
389 3.1114 0.00000
390 3.1185 0.00000
391 3.1269 0.00000
392 3.7113 0.00000
393 3.7364 0.00000
394 3.7488 0.00000
395 3.7598 0.00000
396 3.7870 0.00000
397 3.8254 0.00000
398 4.0865 0.00000
399 4.4237 0.00000
400 4.5466 0.00000
401 4.6260 0.00000
402 4.6591 0.00000
403 4.6971 0.00000
404 4.7255 0.00000
405 4.8179 0.00000
406 4.9512 0.00000
407 5.2177 0.00000
408 5.4761 0.00000
409 5.5655 0.00000
410 5.5980 0.00000
411 5.6077 0.00000
412 5.6213 0.00000
413 5.6506 0.00000
414 5.6588 0.00000
415 5.6988 0.00000
416 5.7239 0.00000
417 5.9220 0.00000
418 5.9893 0.00000
419 6.0359 0.00000
420 6.0601 0.00000
421 6.0759 0.00000
422 6.1061 0.00000
423 6.1328 0.00000
424 6.1472 0.00000
425 6.1768 0.00000
426 6.2034 0.00000
427 6.3987 0.00000
428 6.4476 0.00000
429 6.4795 0.00000
430 6.5823 0.00000
431 6.6046 0.00000
432 6.6243 0.00000
433 6.6347 0.00000
434 6.6398 0.00000
435 6.6884 0.00000
436 6.7623 0.00000
437 6.8877 0.00000
438 7.0894 0.00000
439 7.1332 0.00000
440 7.2120 0.00000
441 7.2625 0.00000
442 7.3067 0.00000
443 7.3405 0.00000
444 7.3852 0.00000
445 7.4174 0.00000
446 7.5113 0.00000
447 8.6495 0.00000
448 8.6695 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.0987 1.00000
2 -21.6826 1.00000
3 -20.7967 1.00000
4 -20.5205 1.00000
5 -11.3605 1.00000
6 -9.3289 1.00000
7 -8.8641 1.00000
8 -8.6391 1.00000
9 -8.3812 1.00000
10 -8.0348 1.00000
11 -8.0309 1.00000
12 -7.9633 1.00000
13 -7.5525 1.00000
14 -7.4684 1.00000
15 -7.3255 1.00000
16 -7.2014 1.00000
17 -7.1439 1.00000
18 -7.1416 1.00000
19 -7.0153 1.00000
20 -6.8497 1.00000
21 -6.8133 1.00000
22 -6.8085 1.00000
23 -6.8019 1.00000
24 -6.7955 1.00000
25 -6.6290 1.00000
26 -6.6275 1.00000
27 -6.5725 1.00000
28 -6.4714 1.00000
29 -6.4694 1.00000
30 -6.4331 1.00000
31 -6.4054 1.00000
32 -6.4037 1.00000
33 -6.3057 1.00000
34 -6.2995 1.00000
35 -6.2694 1.00000
36 -6.1902 1.00000
37 -6.1882 1.00000
38 -6.1779 1.00000
39 -6.0833 1.00000
40 -6.0738 1.00000
41 -6.0684 1.00000
42 -6.0449 1.00000
43 -6.0408 1.00000
44 -5.9405 1.00000
45 -5.9303 1.00000
46 -5.9173 1.00000
47 -5.8782 1.00000
48 -5.8376 1.00000
49 -5.8272 1.00000
50 -5.7832 1.00000
51 -5.7589 1.00000
52 -5.7531 1.00000
53 -5.7321 1.00000
54 -5.7201 1.00000
55 -5.7053 1.00000
56 -5.6907 1.00000
57 -5.6800 1.00000
58 -5.6772 1.00000
59 -5.6705 1.00000
60 -5.6653 1.00000
61 -5.6581 1.00000
62 -5.6517 1.00000
63 -5.6464 1.00000
64 -5.6179 1.00000
65 -5.5689 1.00000
66 -5.5370 1.00000
67 -5.4986 1.00000
68 -5.4889 1.00000
69 -5.4365 1.00000
70 -5.4077 1.00000
71 -5.3901 1.00000
72 -5.3254 1.00000
73 -5.3170 1.00000
74 -5.3072 1.00000
75 -5.3006 1.00000
76 -5.2408 1.00000
77 -5.2389 1.00000
78 -5.1229 1.00000
79 -5.1153 1.00000
80 -5.0140 1.00000
81 -5.0056 1.00000
82 -4.9533 1.00000
83 -4.9405 1.00000
84 -4.9330 1.00000
85 -4.8935 1.00000
86 -4.8790 1.00000
87 -4.8388 1.00000
88 -4.7885 1.00000
89 -4.7792 1.00000
90 -4.7659 1.00000
91 -4.7646 1.00000
92 -4.7260 1.00000
93 -4.7190 1.00000
94 -4.7000 1.00000
95 -4.6838 1.00000
96 -4.6536 1.00000
97 -4.6019 1.00000
98 -4.5974 1.00000
99 -4.5544 1.00000
100 -4.5391 1.00000
101 -4.5315 1.00000
102 -4.4928 1.00000
103 -4.4885 1.00000
104 -4.4714 1.00000
105 -4.4600 1.00000
106 -4.4502 1.00000
107 -4.4196 1.00000
108 -4.4148 1.00000
109 -4.3437 1.00000
110 -4.3388 1.00000
111 -4.3224 1.00000
112 -4.2944 1.00000
113 -4.2718 1.00000
114 -4.2699 1.00000
115 -4.2267 1.00000
116 -4.2189 1.00000
117 -4.1900 1.00000
118 -4.1234 1.00000
119 -4.0826 1.00000
120 -4.0757 1.00000
121 -4.0455 1.00000
122 -4.0388 1.00000
123 -4.0037 1.00000
124 -3.9737 1.00000
125 -3.9531 1.00000
126 -3.9064 1.00000
127 -3.8884 1.00000
128 -3.8780 1.00000
129 -3.8742 1.00000
130 -3.8584 1.00000
131 -3.8463 1.00000
132 -3.8217 1.00000
133 -3.7811 1.00000
134 -3.7709 1.00000
135 -3.7675 1.00000
136 -3.7588 1.00000
137 -3.7416 1.00000
138 -3.7195 1.00000
139 -3.7026 1.00000
140 -3.6906 1.00000
141 -3.6712 1.00000
142 -3.6637 1.00000
143 -3.6501 1.00000
144 -3.6390 1.00000
145 -3.6071 1.00000
146 -3.5965 1.00000
147 -3.5694 1.00000
148 -3.4891 1.00000
149 -3.4803 1.00000
150 -3.4694 1.00000
151 -3.4647 1.00000
152 -3.4570 1.00000
153 -3.4513 1.00000
154 -3.4271 1.00000
155 -3.4076 1.00000
156 -3.3811 1.00000
157 -3.3678 1.00000
158 -3.3572 1.00000
159 -3.3458 1.00000
160 -3.3373 1.00000
161 -3.3267 1.00000
162 -3.3056 1.00000
163 -3.2882 1.00000
164 -3.2704 1.00000
165 -3.2556 1.00000
166 -3.2526 1.00000
167 -3.2458 1.00000
168 -3.2262 1.00000
169 -3.2128 1.00000
170 -3.1956 1.00000
171 -3.1865 1.00000
172 -3.1773 1.00000
173 -3.1456 1.00000
174 -3.1353 1.00000
175 -3.1229 1.00000
176 -3.1073 1.00000
177 -3.0961 1.00000
178 -3.0892 1.00000
179 -3.0793 1.00000
180 -3.0652 1.00000
181 -3.0587 1.00000
182 -3.0416 1.00000
183 -3.0250 1.00000
184 -2.9924 1.00000
185 -2.9728 1.00000
186 -2.9614 1.00000
187 -2.9477 1.00000
188 -2.9371 1.00000
189 -2.9328 1.00000
190 -2.9216 1.00000
191 -2.9063 1.00000
192 -2.9038 1.00000
193 -2.8968 1.00000
194 -2.8922 1.00000
195 -2.8838 1.00000
196 -2.8668 1.00000
197 -2.8616 1.00000
198 -2.8566 1.00000
199 -2.8061 1.00000
200 -2.7911 1.00000
201 -2.7547 1.00000
202 -2.7078 1.00000
203 -2.6827 1.00000
204 -2.6479 1.00000
205 -2.6120 1.00000
206 -2.6011 1.00000
207 -2.5893 1.00000
208 -2.5814 1.00000
209 -2.5578 1.00000
210 -2.4936 1.00000
211 -2.4800 1.00000
212 -2.4774 1.00000
213 -2.4684 1.00000
214 -2.4581 1.00000
215 -2.4425 1.00000
216 -2.3196 1.00000
217 -2.3090 1.00000
218 -2.3026 1.00000
219 -2.2935 1.00000
220 -2.2681 1.00000
221 -2.2446 1.00000
222 -2.1478 1.00000
223 -2.1433 1.00000
224 -2.1398 1.00000
225 -2.1355 1.00000
226 -2.1282 1.00000
227 -2.1264 1.00000
228 -2.1227 1.00000
229 -2.1061 1.00000
230 -2.0982 1.00000
231 -2.0929 1.00000
232 -2.0771 1.00000
233 -2.0615 1.00000
234 -2.0401 1.00000
235 -2.0253 1.00000
236 -2.0172 1.00000
237 -2.0029 1.00000
238 -1.9372 1.00000
239 -1.9277 1.00000
240 -1.9181 1.00000
241 -1.9094 1.00000
242 -1.8767 1.00000
243 -1.8626 1.00000
244 -1.8242 1.00000
245 -1.7899 1.00000
246 -1.7513 1.00000
247 -1.7269 1.00000
248 -1.6996 1.00000
249 -1.6845 1.00000
250 -1.6762 1.00000
251 -1.6583 1.00000
252 -1.6413 1.00000
253 -1.5701 1.00000
254 -1.5510 1.00000
255 -1.5431 1.00000
256 -1.5117 1.00000
257 -1.4719 1.00000
258 -1.4674 1.00000
259 -1.3816 1.00000
260 -1.3628 1.00000
261 -1.3553 1.00000
262 -1.3401 1.00000
263 -1.3298 1.00000
264 -1.3215 1.00000
265 -1.3089 1.00000
266 -1.2739 1.00000
267 -1.2623 1.00000
268 -1.1948 1.00000
269 -1.1741 1.00000
270 -1.1572 1.00000
271 -1.1535 1.00000
272 -1.1426 1.00000
273 -1.1364 1.00000
274 -1.1027 1.00000
275 -1.0829 1.00000
276 -1.0751 1.00000
277 -1.0700 1.00000
278 -1.0641 1.00000
279 -1.0602 1.00000
280 -1.0483 1.00000
281 -1.0299 1.00000
282 -1.0235 1.00000
283 -0.9933 1.00000
284 -0.9784 1.00000
285 -0.9690 1.00000
286 -0.9411 1.00000
287 -0.9335 1.00000
288 -0.9111 1.00000
289 -0.8920 1.00000
290 -0.8664 1.00000
291 -0.8567 1.00000
292 -0.8139 1.00000
293 -0.8012 1.00000
294 -0.7993 1.00000
295 -0.7932 1.00000
296 -0.7863 1.00000
297 -0.7469 1.00000
298 -0.6405 1.00000
299 -0.6353 1.00000
300 -0.5939 1.00000
301 -0.5830 1.00000
302 -0.5745 1.00000
303 -0.5693 1.00000
304 -0.5390 1.00000
305 -0.5244 1.00000
306 -0.5051 1.00000
307 -0.4672 1.00000
308 -0.4583 1.00000
309 -0.4409 1.00000
310 -0.4122 1.00000
311 -0.3954 1.00000
312 -0.3895 1.00000
313 -0.3756 1.00000
314 -0.3419 1.00000
315 -0.3305 1.00000
316 -0.3261 1.00000
317 -0.2857 1.00000
318 -0.2767 1.00000
319 -0.2711 1.00000
320 -0.2481 1.00000
321 -0.2168 1.00000
322 -0.2080 1.00000
323 -0.1770 1.00000
324 -0.1709 1.00000
325 -0.1547 1.00000
326 -0.1492 1.00000
327 -0.1411 1.00000
328 -0.1339 1.00001
329 -0.1278 1.00002
330 -0.0983 1.00053
331 -0.0945 1.00076
332 -0.0859 1.00165
333 -0.0809 1.00250
334 -0.0749 1.00399
335 -0.0663 1.00733
336 -0.0524 1.01649
337 0.0247 0.67157
338 0.0432 0.36362
339 0.0476 0.29455
340 0.0511 0.24296
341 0.0992 -0.03499
342 0.1034 -0.03289
343 0.1066 -0.03056
344 0.1138 -0.02420
345 0.1197 -0.01888
346 0.1243 -0.01501
347 0.1271 -0.01291
348 0.1497 -0.00278
349 0.1520 -0.00230
350 0.2699 -0.00000
351 0.3101 -0.00000
352 0.3179 -0.00000
353 0.3391 -0.00000
354 0.3421 -0.00000
355 0.3689 -0.00000
356 0.3725 -0.00000
357 0.3837 -0.00000
358 0.5830 -0.00000
359 0.6914 -0.00000
360 0.7098 -0.00000
361 0.7136 -0.00000
362 0.8089 -0.00000
363 0.8498 -0.00000
364 0.8896 -0.00000
365 0.9052 -0.00000
366 0.9749 -0.00000
367 1.5230 0.00000
368 1.6490 0.00000
369 1.6547 0.00000
370 1.7416 0.00000
371 1.8165 0.00000
372 1.9148 0.00000
373 1.9703 0.00000
374 2.0190 0.00000
375 2.0219 0.00000
376 2.1183 0.00000
377 2.1895 0.00000
378 2.3491 0.00000
379 2.3571 0.00000
380 2.5296 0.00000
381 2.5430 0.00000
382 2.9831 0.00000
383 3.0101 0.00000
384 3.0373 0.00000
385 3.0737 0.00000
386 3.2292 0.00000
387 3.3095 0.00000
388 3.5640 0.00000
389 3.5677 0.00000
390 3.5975 0.00000
391 3.6228 0.00000
392 4.0045 0.00000
393 4.0573 0.00000
394 4.1180 0.00000
395 4.2163 0.00000
396 4.2259 0.00000
397 4.2895 0.00000
398 4.3440 0.00000
399 4.3699 0.00000
400 4.4826 0.00000
401 4.5043 0.00000
402 4.5249 0.00000
403 4.7027 0.00000
404 5.2446 0.00000
405 5.2896 0.00000
406 5.2995 0.00000
407 5.3743 0.00000
408 5.4604 0.00000
409 5.4868 0.00000
410 5.5043 0.00000
411 5.5928 0.00000
412 5.6343 0.00000
413 5.6738 0.00000
414 5.7077 0.00000
415 5.7455 0.00000
416 5.7932 0.00000
417 5.8612 0.00000
418 5.9529 0.00000
419 5.9934 0.00000
420 6.0543 0.00000
421 6.1123 0.00000
422 6.1676 0.00000
423 6.2067 0.00000
424 6.2211 0.00000
425 6.2296 0.00000
426 6.2374 0.00000
427 6.2448 0.00000
428 6.2740 0.00000
429 6.3200 0.00000
430 6.3283 0.00000
431 6.3893 0.00000
432 6.5402 0.00000
433 6.6100 0.00000
434 6.7235 0.00000
435 6.8051 0.00000
436 6.8167 0.00000
437 6.8855 0.00000
438 6.9225 0.00000
439 6.9341 0.00000
440 6.9892 0.00000
441 7.0117 0.00000
442 7.0334 0.00000
443 7.0454 0.00000
444 7.0874 0.00000
445 7.1251 0.00000
446 7.1707 0.00000
447 7.1814 0.00000
448 7.2571 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0986 1.00000
2 -21.6827 1.00000
3 -20.7968 1.00000
4 -20.5205 1.00000
5 -11.3605 1.00000
6 -9.3288 1.00000
7 -8.8636 1.00000
8 -8.6405 1.00000
9 -8.3800 1.00000
10 -8.0343 1.00000
11 -8.0322 1.00000
12 -7.9628 1.00000
13 -7.5524 1.00000
14 -7.4672 1.00000
15 -7.3264 1.00000
16 -7.2026 1.00000
17 -7.1442 1.00000
18 -7.1422 1.00000
19 -7.0151 1.00000
20 -6.8498 1.00000
21 -6.8135 1.00000
22 -6.8096 1.00000
23 -6.7984 1.00000
24 -6.7952 1.00000
25 -6.6289 1.00000
26 -6.6271 1.00000
27 -6.5725 1.00000
28 -6.4712 1.00000
29 -6.4698 1.00000
30 -6.4345 1.00000
31 -6.4054 1.00000
32 -6.4039 1.00000
33 -6.3029 1.00000
34 -6.2996 1.00000
35 -6.2688 1.00000
36 -6.1901 1.00000
37 -6.1872 1.00000
38 -6.1778 1.00000
39 -6.0856 1.00000
40 -6.0718 1.00000
41 -6.0685 1.00000
42 -6.0444 1.00000
43 -6.0409 1.00000
44 -5.9427 1.00000
45 -5.9321 1.00000
46 -5.9234 1.00000
47 -5.8899 1.00000
48 -5.8337 1.00000
49 -5.8283 1.00000
50 -5.7683 1.00000
51 -5.7592 1.00000
52 -5.7468 1.00000
53 -5.7304 1.00000
54 -5.7258 1.00000
55 -5.7093 1.00000
56 -5.7001 1.00000
57 -5.6864 1.00000
58 -5.6725 1.00000
59 -5.6687 1.00000
60 -5.6641 1.00000
61 -5.6560 1.00000
62 -5.6511 1.00000
63 -5.6464 1.00000
64 -5.5888 1.00000
65 -5.5707 1.00000
66 -5.5485 1.00000
67 -5.4987 1.00000
68 -5.4942 1.00000
69 -5.4298 1.00000
70 -5.4072 1.00000
71 -5.3966 1.00000
72 -5.3266 1.00000
73 -5.3187 1.00000
74 -5.3071 1.00000
75 -5.3048 1.00000
76 -5.2417 1.00000
77 -5.2390 1.00000
78 -5.1248 1.00000
79 -5.1174 1.00000
80 -5.0227 1.00000
81 -5.0012 1.00000
82 -4.9468 1.00000
83 -4.9395 1.00000
84 -4.9308 1.00000
85 -4.8912 1.00000
86 -4.8856 1.00000
87 -4.8421 1.00000
88 -4.7924 1.00000
89 -4.7831 1.00000
90 -4.7656 1.00000
91 -4.7541 1.00000
92 -4.7214 1.00000
93 -4.7193 1.00000
94 -4.6940 1.00000
95 -4.6879 1.00000
96 -4.6559 1.00000
97 -4.5988 1.00000
98 -4.5979 1.00000
99 -4.5558 1.00000
100 -4.5397 1.00000
101 -4.5249 1.00000
102 -4.4961 1.00000
103 -4.4919 1.00000
104 -4.4712 1.00000
105 -4.4581 1.00000
106 -4.4536 1.00000
107 -4.4263 1.00000
108 -4.4157 1.00000
109 -4.3400 1.00000
110 -4.3369 1.00000
111 -4.3118 1.00000
112 -4.3011 1.00000
113 -4.2797 1.00000
114 -4.2703 1.00000
115 -4.2204 1.00000
116 -4.2189 1.00000
117 -4.1911 1.00000
118 -4.1144 1.00000
119 -4.0812 1.00000
120 -4.0792 1.00000
121 -4.0570 1.00000
122 -4.0374 1.00000
123 -4.0064 1.00000
124 -3.9732 1.00000
125 -3.9463 1.00000
126 -3.9143 1.00000
127 -3.8897 1.00000
128 -3.8768 1.00000
129 -3.8737 1.00000
130 -3.8543 1.00000
131 -3.8387 1.00000
132 -3.8200 1.00000
133 -3.7804 1.00000
134 -3.7692 1.00000
135 -3.7674 1.00000
136 -3.7580 1.00000
137 -3.7521 1.00000
138 -3.7248 1.00000
139 -3.7029 1.00000
140 -3.6915 1.00000
141 -3.6737 1.00000
142 -3.6619 1.00000
143 -3.6485 1.00000
144 -3.6347 1.00000
145 -3.6041 1.00000
146 -3.5826 1.00000
147 -3.5662 1.00000
148 -3.4889 1.00000
149 -3.4796 1.00000
150 -3.4730 1.00000
151 -3.4664 1.00000
152 -3.4597 1.00000
153 -3.4516 1.00000
154 -3.4300 1.00000
155 -3.4048 1.00000
156 -3.3813 1.00000
157 -3.3698 1.00000
158 -3.3471 1.00000
159 -3.3393 1.00000
160 -3.3289 1.00000
161 -3.3198 1.00000
162 -3.3100 1.00000
163 -3.2929 1.00000
164 -3.2683 1.00000
165 -3.2574 1.00000
166 -3.2496 1.00000
167 -3.2477 1.00000
168 -3.2152 1.00000
169 -3.2109 1.00000
170 -3.1962 1.00000
171 -3.1950 1.00000
172 -3.1730 1.00000
173 -3.1391 1.00000
174 -3.1370 1.00000
175 -3.1096 1.00000
176 -3.1017 1.00000
177 -3.0956 1.00000
178 -3.0876 1.00000
179 -3.0819 1.00000
180 -3.0700 1.00000
181 -3.0549 1.00000
182 -3.0466 1.00000
183 -3.0328 1.00000
184 -2.9886 1.00000
185 -2.9742 1.00000
186 -2.9657 1.00000
187 -2.9505 1.00000
188 -2.9383 1.00000
189 -2.9357 1.00000
190 -2.9179 1.00000
191 -2.9118 1.00000
192 -2.9016 1.00000
193 -2.8955 1.00000
194 -2.8918 1.00000
195 -2.8863 1.00000
196 -2.8727 1.00000
197 -2.8597 1.00000
198 -2.8544 1.00000
199 -2.8170 1.00000
200 -2.7922 1.00000
201 -2.7758 1.00000
202 -2.6926 1.00000
203 -2.6837 1.00000
204 -2.6756 1.00000
205 -2.6099 1.00000
206 -2.6044 1.00000
207 -2.5898 1.00000
208 -2.5825 1.00000
209 -2.5476 1.00000
210 -2.5316 1.00000
211 -2.4804 1.00000
212 -2.4777 1.00000
213 -2.4694 1.00000
214 -2.4446 1.00000
215 -2.4112 1.00000
216 -2.3188 1.00000
217 -2.3046 1.00000
218 -2.3020 1.00000
219 -2.2958 1.00000
220 -2.2932 1.00000
221 -2.2495 1.00000
222 -2.1476 1.00000
223 -2.1443 1.00000
224 -2.1396 1.00000
225 -2.1343 1.00000
226 -2.1304 1.00000
227 -2.1284 1.00000
228 -2.1222 1.00000
229 -2.1171 1.00000
230 -2.0985 1.00000
231 -2.0907 1.00000
232 -2.0755 1.00000
233 -2.0589 1.00000
234 -2.0323 1.00000
235 -2.0266 1.00000
236 -2.0131 1.00000
237 -2.0016 1.00000
238 -1.9341 1.00000
239 -1.9280 1.00000
240 -1.9191 1.00000
241 -1.9153 1.00000
242 -1.8743 1.00000
243 -1.8586 1.00000
244 -1.8099 1.00000
245 -1.7703 1.00000
246 -1.7505 1.00000
247 -1.7220 1.00000
248 -1.7134 1.00000
249 -1.6886 1.00000
250 -1.6655 1.00000
251 -1.6558 1.00000
252 -1.6476 1.00000
253 -1.5708 1.00000
254 -1.5595 1.00000
255 -1.5395 1.00000
256 -1.5327 1.00000
257 -1.4711 1.00000
258 -1.4662 1.00000
259 -1.3806 1.00000
260 -1.3673 1.00000
261 -1.3592 1.00000
262 -1.3411 1.00000
263 -1.3261 1.00000
264 -1.3215 1.00000
265 -1.3030 1.00000
266 -1.2733 1.00000
267 -1.2603 1.00000
268 -1.1884 1.00000
269 -1.1789 1.00000
270 -1.1535 1.00000
271 -1.1505 1.00000
272 -1.1373 1.00000
273 -1.1338 1.00000
274 -1.1013 1.00000
275 -1.0967 1.00000
276 -1.0753 1.00000
277 -1.0693 1.00000
278 -1.0672 1.00000
279 -1.0573 1.00000
280 -1.0538 1.00000
281 -1.0299 1.00000
282 -1.0225 1.00000
283 -0.9980 1.00000
284 -0.9913 1.00000
285 -0.9620 1.00000
286 -0.9437 1.00000
287 -0.9374 1.00000
288 -0.9089 1.00000
289 -0.8918 1.00000
290 -0.8647 1.00000
291 -0.8567 1.00000
292 -0.8141 1.00000
293 -0.8023 1.00000
294 -0.7992 1.00000
295 -0.7904 1.00000
296 -0.7815 1.00000
297 -0.7616 1.00000
298 -0.6436 1.00000
299 -0.6329 1.00000
300 -0.5974 1.00000
301 -0.5849 1.00000
302 -0.5759 1.00000
303 -0.5580 1.00000
304 -0.5282 1.00000
305 -0.5257 1.00000
306 -0.5054 1.00000
307 -0.4707 1.00000
308 -0.4592 1.00000
309 -0.4426 1.00000
310 -0.4011 1.00000
311 -0.3961 1.00000
312 -0.3836 1.00000
313 -0.3742 1.00000
314 -0.3430 1.00000
315 -0.3290 1.00000
316 -0.3237 1.00000
317 -0.2894 1.00000
318 -0.2747 1.00000
319 -0.2701 1.00000
320 -0.2489 1.00000
321 -0.2147 1.00000
322 -0.2056 1.00000
323 -0.1804 1.00000
324 -0.1743 1.00000
325 -0.1516 1.00000
326 -0.1511 1.00000
327 -0.1405 1.00000
328 -0.1326 1.00001
329 -0.1254 1.00003
330 -0.1007 1.00042
331 -0.0924 1.00093
332 -0.0870 1.00150
333 -0.0838 1.00196
334 -0.0695 1.00589
335 -0.0595 1.01117
336 -0.0494 1.01900
337 0.0240 0.68209
338 0.0413 0.39527
339 0.0477 0.29319
340 0.0532 0.21365
341 0.0990 -0.03505
342 0.1025 -0.03347
343 0.1084 -0.02910
344 0.1122 -0.02575
345 0.1163 -0.02194
346 0.1200 -0.01860
347 0.1291 -0.01155
348 0.1504 -0.00263
349 0.1520 -0.00230
350 0.2831 -0.00000
351 0.2947 -0.00000
352 0.3113 -0.00000
353 0.3429 -0.00000
354 0.3462 -0.00000
355 0.3699 -0.00000
356 0.3791 -0.00000
357 0.3843 -0.00000
358 0.5760 -0.00000
359 0.6911 -0.00000
360 0.7099 -0.00000
361 0.7139 -0.00000
362 0.8270 -0.00000
363 0.8412 -0.00000
364 0.8938 -0.00000
365 0.9094 -0.00000
366 0.9706 -0.00000
367 1.5237 0.00000
368 1.6490 0.00000
369 1.6507 0.00000
370 1.7348 0.00000
371 1.8207 0.00000
372 1.9299 0.00000
373 1.9592 0.00000
374 2.0187 0.00000
375 2.0193 0.00000
376 2.1385 0.00000
377 2.1842 0.00000
378 2.3432 0.00000
379 2.3546 0.00000
380 2.5249 0.00000
381 2.5358 0.00000
382 2.9885 0.00000
383 3.0092 0.00000
384 3.0335 0.00000
385 3.0666 0.00000
386 3.2224 0.00000
387 3.3156 0.00000
388 3.5641 0.00000
389 3.5665 0.00000
390 3.5869 0.00000
391 3.6196 0.00000
392 4.0233 0.00000
393 4.0406 0.00000
394 4.1376 0.00000
395 4.1854 0.00000
396 4.2144 0.00000
397 4.3034 0.00000
398 4.3457 0.00000
399 4.3622 0.00000
400 4.4997 0.00000
401 4.5086 0.00000
402 4.5490 0.00000
403 4.7641 0.00000
404 5.0943 0.00000
405 5.2507 0.00000
406 5.2940 0.00000
407 5.3002 0.00000
408 5.4368 0.00000
409 5.4972 0.00000
410 5.5093 0.00000
411 5.6061 0.00000
412 5.6365 0.00000
413 5.7105 0.00000
414 5.7392 0.00000
415 5.7887 0.00000
416 5.8182 0.00000
417 5.9410 0.00000
418 5.9638 0.00000
419 6.0118 0.00000
420 6.0499 0.00000
421 6.1132 0.00000
422 6.1677 0.00000
423 6.1922 0.00000
424 6.2278 0.00000
425 6.2330 0.00000
426 6.2353 0.00000
427 6.2509 0.00000
428 6.2849 0.00000
429 6.3154 0.00000
430 6.3451 0.00000
431 6.3682 0.00000
432 6.5471 0.00000
433 6.6551 0.00000
434 6.7109 0.00000
435 6.7863 0.00000
436 6.8377 0.00000
437 6.8932 0.00000
438 6.9199 0.00000
439 6.9441 0.00000
440 6.9663 0.00000
441 7.0192 0.00000
442 7.0257 0.00000
443 7.0568 0.00000
444 7.0692 0.00000
445 7.1141 0.00000
446 7.1670 0.00000
447 7.1808 0.00000
448 7.2220 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.0986 1.00000
2 -21.6827 1.00000
3 -20.7968 1.00000
4 -20.5205 1.00000
5 -11.3605 1.00000
6 -9.3290 1.00000
7 -8.8637 1.00000
8 -8.6413 1.00000
9 -8.3791 1.00000
10 -8.0339 1.00000
11 -8.0325 1.00000
12 -7.9626 1.00000
13 -7.5529 1.00000
14 -7.4679 1.00000
15 -7.3251 1.00000
16 -7.2010 1.00000
17 -7.1431 1.00000
18 -7.1398 1.00000
19 -7.0181 1.00000
20 -6.8488 1.00000
21 -6.8145 1.00000
22 -6.8098 1.00000
23 -6.8045 1.00000
24 -6.7969 1.00000
25 -6.6288 1.00000
26 -6.6266 1.00000
27 -6.5719 1.00000
28 -6.4726 1.00000
29 -6.4692 1.00000
30 -6.4318 1.00000
31 -6.4037 1.00000
32 -6.4030 1.00000
33 -6.3037 1.00000
34 -6.3008 1.00000
35 -6.2695 1.00000
36 -6.1918 1.00000
37 -6.1890 1.00000
38 -6.1795 1.00000
39 -6.0799 1.00000
40 -6.0738 1.00000
41 -6.0712 1.00000
42 -6.0454 1.00000
43 -6.0396 1.00000
44 -5.9380 1.00000
45 -5.9333 1.00000
46 -5.9178 1.00000
47 -5.8801 1.00000
48 -5.8416 1.00000
49 -5.8234 1.00000
50 -5.7722 1.00000
51 -5.7560 1.00000
52 -5.7507 1.00000
53 -5.7306 1.00000
54 -5.7245 1.00000
55 -5.7077 1.00000
56 -5.6931 1.00000
57 -5.6815 1.00000
58 -5.6731 1.00000
59 -5.6667 1.00000
60 -5.6633 1.00000
61 -5.6550 1.00000
62 -5.6520 1.00000
63 -5.6490 1.00000
64 -5.6154 1.00000
65 -5.5721 1.00000
66 -5.5332 1.00000
67 -5.5003 1.00000
68 -5.4930 1.00000
69 -5.4305 1.00000
70 -5.4068 1.00000
71 -5.4015 1.00000
72 -5.3237 1.00000
73 -5.3204 1.00000
74 -5.3080 1.00000
75 -5.3008 1.00000
76 -5.2423 1.00000
77 -5.2406 1.00000
78 -5.1246 1.00000
79 -5.1154 1.00000
80 -5.0222 1.00000
81 -4.9992 1.00000
82 -4.9654 1.00000
83 -4.9459 1.00000
84 -4.9123 1.00000
85 -4.8870 1.00000
86 -4.8837 1.00000
87 -4.8507 1.00000
88 -4.7915 1.00000
89 -4.7800 1.00000
90 -4.7713 1.00000
91 -4.7459 1.00000
92 -4.7267 1.00000
93 -4.7117 1.00000
94 -4.6953 1.00000
95 -4.6914 1.00000
96 -4.6602 1.00000
97 -4.6030 1.00000
98 -4.5932 1.00000
99 -4.5565 1.00000
100 -4.5444 1.00000
101 -4.5213 1.00000
102 -4.4901 1.00000
103 -4.4884 1.00000
104 -4.4717 1.00000
105 -4.4584 1.00000
106 -4.4488 1.00000
107 -4.4203 1.00000
108 -4.4156 1.00000
109 -4.3429 1.00000
110 -4.3352 1.00000
111 -4.3161 1.00000
112 -4.3040 1.00000
113 -4.2828 1.00000
114 -4.2634 1.00000
115 -4.2275 1.00000
116 -4.2184 1.00000
117 -4.1893 1.00000
118 -4.1124 1.00000
119 -4.0855 1.00000
120 -4.0817 1.00000
121 -4.0560 1.00000
122 -4.0376 1.00000
123 -4.0125 1.00000
124 -3.9670 1.00000
125 -3.9455 1.00000
126 -3.9160 1.00000
127 -3.8883 1.00000
128 -3.8752 1.00000
129 -3.8675 1.00000
130 -3.8589 1.00000
131 -3.8393 1.00000
132 -3.8163 1.00000
133 -3.7843 1.00000
134 -3.7742 1.00000
135 -3.7680 1.00000
136 -3.7525 1.00000
137 -3.7460 1.00000
138 -3.7134 1.00000
139 -3.6991 1.00000
140 -3.6940 1.00000
141 -3.6808 1.00000
142 -3.6673 1.00000
143 -3.6509 1.00000
144 -3.6438 1.00000
145 -3.6131 1.00000
146 -3.5963 1.00000
147 -3.5668 1.00000
148 -3.4888 1.00000
149 -3.4749 1.00000
150 -3.4684 1.00000
151 -3.4650 1.00000
152 -3.4559 1.00000
153 -3.4501 1.00000
154 -3.4296 1.00000
155 -3.3967 1.00000
156 -3.3815 1.00000
157 -3.3687 1.00000
158 -3.3502 1.00000
159 -3.3431 1.00000
160 -3.3270 1.00000
161 -3.3221 1.00000
162 -3.3098 1.00000
163 -3.2904 1.00000
164 -3.2742 1.00000
165 -3.2631 1.00000
166 -3.2556 1.00000
167 -3.2497 1.00000
168 -3.2258 1.00000
169 -3.2165 1.00000
170 -3.2042 1.00000
171 -3.1948 1.00000
172 -3.1691 1.00000
173 -3.1397 1.00000
174 -3.1296 1.00000
175 -3.1212 1.00000
176 -3.1087 1.00000
177 -3.1032 1.00000
178 -3.0897 1.00000
179 -3.0790 1.00000
180 -3.0638 1.00000
181 -3.0595 1.00000
182 -3.0445 1.00000
183 -3.0226 1.00000
184 -2.9866 1.00000
185 -2.9755 1.00000
186 -2.9697 1.00000
187 -2.9489 1.00000
188 -2.9378 1.00000
189 -2.9346 1.00000
190 -2.9190 1.00000
191 -2.9037 1.00000
192 -2.8986 1.00000
193 -2.8926 1.00000
194 -2.8810 1.00000
195 -2.8758 1.00000
196 -2.8728 1.00000
197 -2.8634 1.00000
198 -2.8500 1.00000
199 -2.7994 1.00000
200 -2.7905 1.00000
201 -2.7654 1.00000
202 -2.6986 1.00000
203 -2.6918 1.00000
204 -2.6585 1.00000
205 -2.6081 1.00000
206 -2.6014 1.00000
207 -2.5899 1.00000
208 -2.5812 1.00000
209 -2.5571 1.00000
210 -2.5319 1.00000
211 -2.4864 1.00000
212 -2.4812 1.00000
213 -2.4715 1.00000
214 -2.4446 1.00000
215 -2.4312 1.00000
216 -2.3178 1.00000
217 -2.3119 1.00000
218 -2.3038 1.00000
219 -2.3004 1.00000
220 -2.2664 1.00000
221 -2.2524 1.00000
222 -2.1483 1.00000
223 -2.1445 1.00000
224 -2.1377 1.00000
225 -2.1362 1.00000
226 -2.1299 1.00000
227 -2.1248 1.00000
228 -2.1184 1.00000
229 -2.1158 1.00000
230 -2.1056 1.00000
231 -2.0849 1.00000
232 -2.0718 1.00000
233 -2.0615 1.00000
234 -2.0314 1.00000
235 -2.0245 1.00000
236 -2.0141 1.00000
237 -2.0055 1.00000
238 -1.9390 1.00000
239 -1.9329 1.00000
240 -1.9116 1.00000
241 -1.8987 1.00000
242 -1.8743 1.00000
243 -1.8545 1.00000
244 -1.8371 1.00000
245 -1.7695 1.00000
246 -1.7514 1.00000
247 -1.7178 1.00000
248 -1.7113 1.00000
249 -1.6809 1.00000
250 -1.6664 1.00000
251 -1.6615 1.00000
252 -1.6522 1.00000
253 -1.5708 1.00000
254 -1.5587 1.00000
255 -1.5353 1.00000
256 -1.5296 1.00000
257 -1.4690 1.00000
258 -1.4653 1.00000
259 -1.3835 1.00000
260 -1.3669 1.00000
261 -1.3614 1.00000
262 -1.3381 1.00000
263 -1.3329 1.00000
264 -1.3192 1.00000
265 -1.3067 1.00000
266 -1.2749 1.00000
267 -1.2519 1.00000
268 -1.1881 1.00000
269 -1.1692 1.00000
270 -1.1592 1.00000
271 -1.1523 1.00000
272 -1.1471 1.00000
273 -1.1353 1.00000
274 -1.0970 1.00000
275 -1.0954 1.00000
276 -1.0769 1.00000
277 -1.0679 1.00000
278 -1.0650 1.00000
279 -1.0536 1.00000
280 -1.0486 1.00000
281 -1.0261 1.00000
282 -1.0243 1.00000
283 -0.9971 1.00000
284 -0.9904 1.00000
285 -0.9591 1.00000
286 -0.9498 1.00000
287 -0.9328 1.00000
288 -0.9143 1.00000
289 -0.8973 1.00000
290 -0.8629 1.00000
291 -0.8602 1.00000
292 -0.8103 1.00000
293 -0.8011 1.00000
294 -0.7985 1.00000
295 -0.7933 1.00000
296 -0.7794 1.00000
297 -0.7555 1.00000
298 -0.6375 1.00000
299 -0.6277 1.00000
300 -0.6169 1.00000
301 -0.5874 1.00000
302 -0.5780 1.00000
303 -0.5654 1.00000
304 -0.5290 1.00000
305 -0.5234 1.00000
306 -0.5060 1.00000
307 -0.4715 1.00000
308 -0.4587 1.00000
309 -0.4379 1.00000
310 -0.4024 1.00000
311 -0.3953 1.00000
312 -0.3901 1.00000
313 -0.3716 1.00000
314 -0.3427 1.00000
315 -0.3309 1.00000
316 -0.3289 1.00000
317 -0.2860 1.00000
318 -0.2755 1.00000
319 -0.2725 1.00000
320 -0.2509 1.00000
321 -0.2196 1.00000
322 -0.2042 1.00000
323 -0.1752 1.00000
324 -0.1706 1.00000
325 -0.1578 1.00000
326 -0.1509 1.00000
327 -0.1400 1.00000
328 -0.1355 1.00001
329 -0.1297 1.00002
330 -0.0990 1.00049
331 -0.0896 1.00119
332 -0.0853 1.00173
333 -0.0825 1.00219
334 -0.0749 1.00399
335 -0.0573 1.01269
336 -0.0499 1.01858
337 0.0286 0.60922
338 0.0436 0.35765
339 0.0517 0.23499
340 0.0558 0.18052
341 0.1039 -0.03256
342 0.1069 -0.03036
343 0.1129 -0.02507
344 0.1167 -0.02155
345 0.1182 -0.02019
346 0.1221 -0.01678
347 0.1261 -0.01367
348 0.1509 -0.00252
349 0.1522 -0.00226
350 0.2942 -0.00000
351 0.3070 -0.00000
352 0.3120 -0.00000
353 0.3323 -0.00000
354 0.3347 -0.00000
355 0.3678 -0.00000
356 0.3724 -0.00000
357 0.3845 -0.00000
358 0.5717 -0.00000
359 0.6968 -0.00000
360 0.7112 -0.00000
361 0.7119 -0.00000
362 0.8239 -0.00000
363 0.8396 -0.00000
364 0.8967 -0.00000
365 0.8994 -0.00000
366 0.9678 -0.00000
367 1.5210 0.00000
368 1.6493 0.00000
369 1.6560 0.00000
370 1.7269 0.00000
371 1.8251 0.00000
372 1.9305 0.00000
373 1.9548 0.00000
374 2.0177 0.00000
375 2.0200 0.00000
376 2.1338 0.00000
377 2.1995 0.00000
378 2.3423 0.00000
379 2.3496 0.00000
380 2.5262 0.00000
381 2.5344 0.00000
382 2.9930 0.00000
383 3.0181 0.00000
384 3.0399 0.00000
385 3.0555 0.00000
386 3.2141 0.00000
387 3.3204 0.00000
388 3.5649 0.00000
389 3.5687 0.00000
390 3.5868 0.00000
391 3.6241 0.00000
392 4.0226 0.00000
393 4.0475 0.00000
394 4.1356 0.00000
395 4.1667 0.00000
396 4.2351 0.00000
397 4.3026 0.00000
398 4.3380 0.00000
399 4.3567 0.00000
400 4.4960 0.00000
401 4.5102 0.00000
402 4.5395 0.00000
403 4.7626 0.00000
404 5.0300 0.00000
405 5.2874 0.00000
406 5.2987 0.00000
407 5.3400 0.00000
408 5.4378 0.00000
409 5.4870 0.00000
410 5.5385 0.00000
411 5.6312 0.00000
412 5.6526 0.00000
413 5.6818 0.00000
414 5.7317 0.00000
415 5.7752 0.00000
416 5.8372 0.00000
417 5.8969 0.00000
418 5.9652 0.00000
419 6.0001 0.00000
420 6.0618 0.00000
421 6.1127 0.00000
422 6.1787 0.00000
423 6.1904 0.00000
424 6.2074 0.00000
425 6.2270 0.00000
426 6.2347 0.00000
427 6.2523 0.00000
428 6.2792 0.00000
429 6.2905 0.00000
430 6.3379 0.00000
431 6.3541 0.00000
432 6.5451 0.00000
433 6.6200 0.00000
434 6.6883 0.00000
435 6.8255 0.00000
436 6.8555 0.00000
437 6.8916 0.00000
438 6.9155 0.00000
439 6.9697 0.00000
440 7.0007 0.00000
441 7.0113 0.00000
442 7.0289 0.00000
443 7.0413 0.00000
444 7.0743 0.00000
445 7.1319 0.00000
446 7.1672 0.00000
447 7.1799 0.00000
448 7.2272 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0987 1.00000
2 -21.6827 1.00000
3 -20.7968 1.00000
4 -20.5206 1.00000
5 -11.3605 1.00000
6 -8.9284 1.00000
7 -8.8623 1.00000
8 -8.8535 1.00000
9 -8.7972 1.00000
10 -8.3788 1.00000
11 -7.5663 1.00000
12 -7.5298 1.00000
13 -7.5197 1.00000
14 -7.5096 1.00000
15 -7.4483 1.00000
16 -7.2036 1.00000
17 -7.1635 1.00000
18 -7.1584 1.00000
19 -7.1539 1.00000
20 -6.7014 1.00000
21 -6.6954 1.00000
22 -6.6900 1.00000
23 -6.6817 1.00000
24 -6.6789 1.00000
25 -6.6764 1.00000
26 -6.4245 1.00000
27 -6.4118 1.00000
28 -6.3997 1.00000
29 -6.3860 1.00000
30 -6.3847 1.00000
31 -6.3801 1.00000
32 -6.3303 1.00000
33 -6.3288 1.00000
34 -6.3244 1.00000
35 -6.3212 1.00000
36 -6.3194 1.00000
37 -6.3169 1.00000
38 -6.1945 1.00000
39 -6.1888 1.00000
40 -6.1787 1.00000
41 -6.1755 1.00000
42 -6.1698 1.00000
43 -6.1670 1.00000
44 -6.1287 1.00000
45 -6.1227 1.00000
46 -6.1189 1.00000
47 -5.8887 1.00000
48 -5.8816 1.00000
49 -5.8801 1.00000
50 -5.8758 1.00000
51 -5.8746 1.00000
52 -5.8732 1.00000
53 -5.7737 1.00000
54 -5.7542 1.00000
55 -5.7490 1.00000
56 -5.7451 1.00000
57 -5.6957 1.00000
58 -5.6856 1.00000
59 -5.6807 1.00000
60 -5.6769 1.00000
61 -5.6716 1.00000
62 -5.5909 1.00000
63 -5.4029 1.00000
64 -5.3996 1.00000
65 -5.3906 1.00000
66 -5.3818 1.00000
67 -5.3787 1.00000
68 -5.3735 1.00000
69 -5.3713 1.00000
70 -5.3656 1.00000
71 -5.3578 1.00000
72 -5.3409 1.00000
73 -5.3350 1.00000
74 -5.3328 1.00000
75 -5.2476 1.00000
76 -5.2437 1.00000
77 -5.2350 1.00000
78 -5.2317 1.00000
79 -5.2289 1.00000
80 -5.2261 1.00000
81 -5.1233 1.00000
82 -5.1098 1.00000
83 -5.1007 1.00000
84 -4.9472 1.00000
85 -4.9007 1.00000
86 -4.8916 1.00000
87 -4.8601 1.00000
88 -4.7773 1.00000
89 -4.7662 1.00000
90 -4.7635 1.00000
91 -4.7578 1.00000
92 -4.7540 1.00000
93 -4.7472 1.00000
94 -4.7356 1.00000
95 -4.7318 1.00000
96 -4.7300 1.00000
97 -4.7194 1.00000
98 -4.7002 1.00000
99 -4.6143 1.00000
100 -4.6129 1.00000
101 -4.6094 1.00000
102 -4.5480 1.00000
103 -4.5053 1.00000
104 -4.4377 1.00000
105 -4.4203 1.00000
106 -4.4143 1.00000
107 -4.4103 1.00000
108 -4.4028 1.00000
109 -4.3975 1.00000
110 -4.3876 1.00000
111 -4.2753 1.00000
112 -4.2650 1.00000
113 -4.2611 1.00000
114 -4.1906 1.00000
115 -4.1501 1.00000
116 -4.1420 1.00000
117 -4.0910 1.00000
118 -4.0497 1.00000
119 -4.0431 1.00000
120 -4.0396 1.00000
121 -4.0342 1.00000
122 -4.0276 1.00000
123 -4.0225 1.00000
124 -4.0209 1.00000
125 -4.0172 1.00000
126 -4.0151 1.00000
127 -4.0122 1.00000
128 -4.0043 1.00000
129 -3.9286 1.00000
130 -3.9037 1.00000
131 -3.7587 1.00000
132 -3.7417 1.00000
133 -3.7312 1.00000
134 -3.7184 1.00000
135 -3.7081 1.00000
136 -3.7018 1.00000
137 -3.6995 1.00000
138 -3.6971 1.00000
139 -3.6578 1.00000
140 -3.6477 1.00000
141 -3.6382 1.00000
142 -3.5738 1.00000
143 -3.5701 1.00000
144 -3.5636 1.00000
145 -3.5579 1.00000
146 -3.5539 1.00000
147 -3.5431 1.00000
148 -3.4951 1.00000
149 -3.4743 1.00000
150 -3.4627 1.00000
151 -3.4563 1.00000
152 -3.4550 1.00000
153 -3.4513 1.00000
154 -3.4491 1.00000
155 -3.4429 1.00000
156 -3.4215 1.00000
157 -3.4042 1.00000
158 -3.3938 1.00000
159 -3.3886 1.00000
160 -3.3804 1.00000
161 -3.3773 1.00000
162 -3.3571 1.00000
163 -3.3312 1.00000
164 -3.3207 1.00000
165 -3.3099 1.00000
166 -3.2662 1.00000
167 -3.2528 1.00000
168 -3.2468 1.00000
169 -3.2123 1.00000
170 -3.1828 1.00000
171 -3.1792 1.00000
172 -3.1755 1.00000
173 -3.1670 1.00000
174 -3.1634 1.00000
175 -3.1576 1.00000
176 -3.1552 1.00000
177 -3.1532 1.00000
178 -3.1310 1.00000
179 -3.1190 1.00000
180 -3.1140 1.00000
181 -3.0941 1.00000
182 -3.0806 1.00000
183 -3.0779 1.00000
184 -3.0677 1.00000
185 -3.0493 1.00000
186 -3.0276 1.00000
187 -3.0206 1.00000
188 -3.0097 1.00000
189 -2.9910 1.00000
190 -2.9835 1.00000
191 -2.9352 1.00000
192 -2.9185 1.00000
193 -2.8937 1.00000
194 -2.8490 1.00000
195 -2.8450 1.00000
196 -2.8402 1.00000
197 -2.8318 1.00000
198 -2.8087 1.00000
199 -2.7386 1.00000
200 -2.7294 1.00000
201 -2.7235 1.00000
202 -2.7165 1.00000
203 -2.6902 1.00000
204 -2.6749 1.00000
205 -2.6556 1.00000
206 -2.6059 1.00000
207 -2.5753 1.00000
208 -2.5713 1.00000
209 -2.5480 1.00000
210 -2.5410 1.00000
211 -2.4508 1.00000
212 -2.4350 1.00000
213 -2.4214 1.00000
214 -2.1779 1.00000
215 -2.1760 1.00000
216 -2.1672 1.00000
217 -2.1020 1.00000
218 -2.0922 1.00000
219 -2.0858 1.00000
220 -2.0844 1.00000
221 -2.0810 1.00000
222 -2.0761 1.00000
223 -2.0552 1.00000
224 -2.0449 1.00000
225 -2.0408 1.00000
226 -2.0038 1.00000
227 -1.9919 1.00000
228 -1.9832 1.00000
229 -1.9765 1.00000
230 -1.9479 1.00000
231 -1.9436 1.00000
232 -1.9327 1.00000
233 -1.9289 1.00000
234 -1.9257 1.00000
235 -1.9226 1.00000
236 -1.9016 1.00000
237 -1.8898 1.00000
238 -1.8844 1.00000
239 -1.8261 1.00000
240 -1.8160 1.00000
241 -1.8077 1.00000
242 -1.8018 1.00000
243 -1.7886 1.00000
244 -1.7873 1.00000
245 -1.7778 1.00000
246 -1.7471 1.00000
247 -1.6972 1.00000
248 -1.6703 1.00000
249 -1.6655 1.00000
250 -1.6622 1.00000
251 -1.6555 1.00000
252 -1.6396 1.00000
253 -1.6334 1.00000
254 -1.6300 1.00000
255 -1.6181 1.00000
256 -1.6075 1.00000
257 -1.5780 1.00000
258 -1.5704 1.00000
259 -1.5655 1.00000
260 -1.5445 1.00000
261 -1.5268 1.00000
262 -1.3428 1.00000
263 -1.3157 1.00000
264 -1.2642 1.00000
265 -1.2258 1.00000
266 -1.2141 1.00000
267 -1.2060 1.00000
268 -1.1675 1.00000
269 -1.1634 1.00000
270 -1.1571 1.00000
271 -1.1539 1.00000
272 -1.1381 1.00000
273 -1.1330 1.00000
274 -1.0570 1.00000
275 -1.0486 1.00000
276 -1.0324 1.00000
277 -0.9582 1.00000
278 -0.9484 1.00000
279 -0.9454 1.00000
280 -0.9420 1.00000
281 -0.9400 1.00000
282 -0.9358 1.00000
283 -0.9263 1.00000
284 -0.9083 1.00000
285 -0.8857 1.00000
286 -0.8278 1.00000
287 -0.8125 1.00000
288 -0.7957 1.00000
289 -0.7910 1.00000
290 -0.7879 1.00000
291 -0.7840 1.00000
292 -0.7780 1.00000
293 -0.7717 1.00000
294 -0.7695 1.00000
295 -0.7645 1.00000
296 -0.7526 1.00000
297 -0.7455 1.00000
298 -0.7409 1.00000
299 -0.7347 1.00000
300 -0.7277 1.00000
301 -0.6819 1.00000
302 -0.6477 1.00000
303 -0.6126 1.00000
304 -0.5670 1.00000
305 -0.4955 1.00000
306 -0.4890 1.00000
307 -0.4820 1.00000
308 -0.4775 1.00000
309 -0.4695 1.00000
310 -0.4600 1.00000
311 -0.3779 1.00000
312 -0.3726 1.00000
313 -0.3669 1.00000
314 -0.3024 1.00000
315 -0.2969 1.00000
316 -0.2944 1.00000
317 -0.2937 1.00000
318 -0.2793 1.00000
319 -0.2735 1.00000
320 -0.2621 1.00000
321 -0.2595 1.00000
322 -0.2461 1.00000
323 -0.2079 1.00000
324 -0.1959 1.00000
325 -0.1933 1.00000
326 -0.1902 1.00000
327 -0.1867 1.00000
328 -0.1778 1.00000
329 -0.1542 1.00000
330 -0.1476 1.00000
331 -0.1432 1.00000
332 -0.1378 1.00001
333 -0.1336 1.00001
334 -0.1320 1.00001
335 -0.1277 1.00002
336 -0.1265 1.00002
337 -0.1187 1.00006
338 -0.1140 1.00010
339 -0.1026 1.00035
340 -0.0942 1.00079
341 -0.0880 1.00138
342 -0.0714 1.00516
343 -0.0255 1.03543
344 0.1140 -0.02408
345 0.1451 -0.00396
346 0.1501 -0.00269
347 0.1538 -0.00199
348 0.1579 -0.00140
349 0.1620 -0.00097
350 0.1737 -0.00032
351 0.1993 -0.00002
352 0.2059 -0.00001
353 0.2097 -0.00000
354 0.4830 -0.00000
355 0.4868 -0.00000
356 0.4964 -0.00000
357 0.4994 -0.00000
358 0.5031 -0.00000
359 0.5064 -0.00000
360 0.7142 -0.00000
361 0.7195 -0.00000
362 0.7257 -0.00000
363 0.7292 -0.00000
364 0.7322 -0.00000
365 0.7347 -0.00000
366 0.8355 -0.00000
367 0.8704 -0.00000
368 0.8844 -0.00000
369 1.2492 -0.00000
370 1.2673 -0.00000
371 1.3650 -0.00000
372 1.7412 0.00000
373 1.7636 0.00000
374 1.7694 0.00000
375 1.7783 0.00000
376 1.8292 0.00000
377 1.8629 0.00000
378 2.7850 0.00000
379 2.8010 0.00000
380 2.8498 0.00000
381 2.9249 0.00000
382 2.9689 0.00000
383 3.0331 0.00000
384 3.3358 0.00000
385 3.3384 0.00000
386 3.3462 0.00000
387 3.8052 0.00000
388 3.8167 0.00000
389 3.8219 0.00000
390 3.9800 0.00000
391 4.0372 0.00000
392 4.0527 0.00000
393 4.0583 0.00000
394 4.0881 0.00000
395 4.1356 0.00000
396 4.2333 0.00000
397 4.2735 0.00000
398 4.2866 0.00000
399 4.3129 0.00000
400 4.5873 0.00000
401 4.6846 0.00000
402 4.6891 0.00000
403 4.7074 0.00000
404 4.7165 0.00000
405 4.9131 0.00000
406 4.9371 0.00000
407 4.9841 0.00000
408 4.9921 0.00000
409 5.2890 0.00000
410 5.3906 0.00000
411 5.5034 0.00000
412 5.5734 0.00000
413 5.6045 0.00000
414 5.6542 0.00000
415 5.7291 0.00000
416 5.8343 0.00000
417 6.0057 0.00000
418 6.1075 0.00000
419 6.1225 0.00000
420 6.1404 0.00000
421 6.1468 0.00000
422 6.1797 0.00000
423 6.2175 0.00000
424 6.2293 0.00000
425 6.2760 0.00000
426 6.3036 0.00000
427 6.3588 0.00000
428 6.4702 0.00000
429 6.5154 0.00000
430 6.5716 0.00000
431 6.6118 0.00000
432 6.6499 0.00000
433 6.6760 0.00000
434 6.6904 0.00000
435 6.7205 0.00000
436 6.7557 0.00000
437 6.8205 0.00000
438 6.8685 0.00000
439 6.8972 0.00000
440 6.9917 0.00000
441 7.0843 0.00000
442 7.1382 0.00000
443 7.1968 0.00000
444 7.2639 0.00000
445 7.3547 0.00000
446 7.4167 0.00000
447 7.8743 0.00000
448 8.9154 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.597 0.000 0.000 -0.012 -0.000 -6.696 0.000 0.000
0.000 -6.478 -0.001 0.000 -0.011 0.000 -6.581 -0.001
0.000 -0.001 -6.471 0.001 -0.000 0.000 -0.001 -6.574
-0.012 0.000 0.001 -6.480 0.000 -0.012 0.000 0.001
-0.000 -0.011 -0.000 0.000 -6.597 -0.000 -0.011 -0.000
-6.696 0.000 0.000 -0.012 -0.000 -6.780 0.000 0.000
0.000 -6.581 -0.001 0.000 -0.011 0.000 -6.668 -0.001
0.000 -0.001 -6.574 0.001 -0.000 0.000 -0.001 -6.661
-0.012 0.000 0.001 -6.582 0.000 -0.012 0.000 0.001
-0.000 -0.011 -0.000 0.000 -6.696 -0.000 -0.010 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.001 -0.054 -0.000 0.000 -0.000 0.000 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.597 0.000 0.000 -0.012 -0.000 -6.696 0.000 0.000
0.000 -6.479 -0.001 0.000 -0.011 0.000 -6.581 -0.001
0.000 -0.001 -6.471 0.001 -0.000 0.000 -0.001 -6.574
-0.012 0.000 0.001 -6.480 0.000 -0.012 0.000 0.001
-0.000 -0.011 -0.000 0.000 -6.597 -0.000 -0.011 -0.000
-6.696 0.000 0.000 -0.012 -0.000 -6.780 0.000 0.000
0.000 -6.581 -0.001 0.000 -0.011 0.000 -6.668 -0.001
0.000 -0.001 -6.574 0.001 -0.000 0.000 -0.001 -6.661
-0.012 0.000 0.001 -6.583 0.000 -0.012 0.000 0.001
-0.000 -0.011 -0.000 0.000 -6.696 -0.000 -0.010 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.001 -0.054 -0.000 0.000 -0.000 0.000 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
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
3.145 -0.002 0.005 -0.232 -0.001 -2.113 0.001 -0.003 0.051 0.001 0.001 -0.000 0.000 0.000 -0.051 0.000
-0.002 4.044 -0.009 0.004 -0.224 0.001 -2.230 0.004 -0.001 0.054 -0.006 0.002 -0.265 -0.001 -0.000 0.015
0.005 -0.009 4.333 0.014 -0.011 -0.003 0.004 -2.755 -0.008 0.008 0.859 -0.142 0.001 -0.327 0.000 -0.000
-0.232 0.004 0.014 4.016 0.001 0.059 -0.001 -0.008 -2.215 0.000 0.006 -0.002 0.000 -0.001 -0.265 -0.000
-0.001 -0.224 -0.011 0.001 3.147 0.001 0.046 0.008 0.000 -2.116 -0.004 0.000 -0.050 0.001 0.000 0.003
-2.113 0.001 -0.003 0.059 0.001 2.711 -0.001 0.002 0.071 -0.001 -0.002 0.000 -0.000 -0.000 0.051 0.000
0.001 -2.230 0.004 -0.001 0.046 -0.001 2.248 -0.001 -0.001 0.074 0.004 -0.001 0.251 0.002 0.000 -0.017
-0.003 0.004 -2.755 -0.008 0.008 0.002 -0.001 2.950 0.004 -0.006 -0.746 0.099 -0.001 0.380 -0.001 0.000
0.051 -0.001 -0.008 -2.215 0.000 0.071 -0.001 0.004 2.242 -0.001 -0.005 0.001 -0.000 -0.000 0.251 0.000
0.001 0.054 0.008 0.000 -2.116 -0.001 0.074 -0.006 -0.001 2.717 0.004 0.000 0.049 -0.001 -0.000 -0.003
0.001 -0.006 0.859 0.006 -0.004 -0.002 0.004 -0.746 -0.005 0.004 2.317 -0.469 0.001 0.188 -0.000 -0.000
-0.000 0.002 -0.142 -0.002 0.000 0.000 -0.001 0.099 0.001 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.265 0.001 0.000 -0.050 -0.000 0.251 -0.001 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
0.000 -0.001 -0.327 -0.001 0.001 -0.000 0.002 0.380 -0.000 -0.001 0.188 -0.068 0.000 0.154 -0.000 -0.000
-0.051 -0.000 0.000 -0.265 0.000 0.051 0.000 -0.001 0.251 -0.000 -0.000 0.000 -0.000 -0.000 0.280 0.000
0.000 0.015 -0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001
-0.000 -0.000 0.008 0.000 0.000 0.000 -0.000 -0.020 0.000 0.000 -0.017 0.005 -0.000 -0.009 0.000 -0.000
0.003 -0.000 -0.000 0.015 0.000 -0.003 0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.002 -0.000 0.000 -0.000 0.000 0.001 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.000 0.000 0.001 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.001 0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 0.001 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70263
E6 (eV) : -19.9338
E8 (eV) : -17.7688
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388613.23758387863.03675************ -503.48925 -139.89144 108.18327
Hartree398979.95098398403.73751************ -316.15963 -133.79204 95.57889
E(xc) -2990.67990 -2991.35446 -3009.84625 -0.74224 0.00134 0.05498
Local ************************805584.09894 799.72409 268.30958 -205.88607
n-local 306.92862 306.67767 244.82250 -0.43806 -0.34361 -0.21946
augment 3335.95053 3335.98882 3451.60819 0.54488 0.09369 -0.27232
Kinetic 9851.29013 9848.30169 10185.77671 20.17616 3.91629 1.55332
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67429 -39.62090 -26.65903 0.02299 0.02205 -0.01891
-------------------------------------------------------------------------------------
Total -66.71428 -66.02494 3.25388 -0.36105 -1.68414 -1.02629
in kB -34.56180 -34.20468 1.68570 -0.18704 -0.87248 -0.53168
external pressure = -22.36 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.886E+00 0.478E-01 0.287E+04 0.871E+00 -.169E-01 -.287E+04 0.169E-01 -.323E-01 -.101E+01 0.417E-04 -.128E-02 -.308E-01
0.102E+00 -.163E+01 0.287E+04 -.935E-01 0.162E+01 -.287E+04 -.940E-02 0.813E-02 -.102E+01 0.220E-03 0.296E-02 -.312E-01
-.346E+00 -.902E+00 0.287E+04 0.356E+00 0.918E+00 -.287E+04 -.886E-02 -.134E-01 -.104E+01 -.136E-02 -.238E-02 -.304E-01
0.618E+00 -.258E+01 0.287E+04 -.616E+00 0.257E+01 -.287E+04 -.147E-02 0.637E-02 -.104E+01 -.652E-03 0.148E-02 -.330E-01
0.460E+00 0.196E+01 0.287E+04 -.468E+00 -.195E+01 -.287E+04 0.103E-01 -.177E-01 -.104E+01 0.774E-03 -.214E-02 -.299E-01
-.302E-01 0.707E+00 0.286E+04 0.363E-01 -.715E+00 -.286E+04 -.217E-02 0.431E-02 -.108E+01 -.112E-02 0.105E-02 -.320E-01
-.122E+01 0.253E+01 0.287E+04 0.122E+01 -.250E+01 -.287E+04 0.889E-02 -.291E-01 -.107E+01 -.147E-02 -.276E-02 -.288E-01
0.106E+01 0.419E+00 0.287E+04 -.106E+01 -.429E+00 -.287E+04 -.318E-03 0.677E-02 -.108E+01 0.126E-02 0.178E-02 -.303E-01
0.110E+00 -.222E+01 0.287E+04 -.114E+00 0.222E+01 -.286E+04 0.609E-02 -.835E-03 -.104E+01 -.399E-03 0.173E-02 -.336E-01
0.221E+00 -.767E+00 0.287E+04 -.243E+00 0.797E+00 -.287E+04 0.224E-01 -.313E-01 -.101E+01 0.173E-02 -.119E-02 -.312E-01
-.102E+01 -.132E+01 0.287E+04 0.100E+01 0.131E+01 -.287E+04 0.175E-01 0.840E-02 -.999E+00 0.802E-03 0.320E-02 -.319E-01
0.830E+00 -.141E+01 0.288E+04 -.830E+00 0.144E+01 -.288E+04 0.127E-02 -.275E-01 -.104E+01 -.408E-03 -.271E-02 -.302E-01
-.109E+01 0.135E+01 0.287E+04 0.110E+01 -.137E+01 -.287E+04 -.426E-02 0.123E-01 -.107E+01 -.833E-03 0.169E-02 -.298E-01
-.345E+00 0.209E+01 0.288E+04 0.354E+00 -.207E+01 -.287E+04 -.890E-02 -.207E-01 -.102E+01 -.117E-02 -.229E-02 -.265E-01
-.285E-01 0.116E+01 0.287E+04 0.329E-01 -.118E+01 -.287E+04 -.566E-02 0.102E-01 -.992E+00 0.701E-03 0.266E-02 -.285E-01
0.120E+01 0.151E+01 0.287E+04 -.120E+01 -.149E+01 -.287E+04 0.337E-02 -.152E-01 -.101E+01 0.186E-02 -.171E-02 -.277E-01
0.168E+00 -.232E+01 0.106E+04 -.174E+00 0.233E+01 -.106E+04 0.845E-02 -.101E-01 -.374E+00 -.371E-03 -.145E-02 -.111E+00
-.271E+01 0.575E+00 0.107E+04 0.271E+01 -.537E+00 -.107E+04 -.104E-02 -.336E-01 -.421E+00 -.167E-02 -.258E-02 -.110E+00
-.319E+01 -.343E+01 0.107E+04 0.321E+01 0.345E+01 -.107E+04 -.105E-01 -.140E-01 -.389E+00 -.316E-03 -.233E-02 -.110E+00
0.393E+01 0.117E+01 0.107E+04 -.392E+01 -.113E+01 -.107E+04 -.112E-01 -.335E-01 -.342E+00 0.346E-02 -.355E-02 -.110E+00
-.184E+00 0.896E+00 0.106E+04 0.191E+00 -.905E+00 -.105E+04 -.137E-02 0.830E-02 -.394E+00 0.104E-03 0.610E-02 -.111E+00
0.365E+01 0.468E+01 0.106E+04 -.355E+01 -.464E+01 -.106E+04 -.948E-01 -.302E-01 -.465E+00 0.443E-02 0.330E-02 -.109E+00
0.818E-01 -.296E+01 0.106E+04 -.603E-01 0.297E+01 -.106E+04 -.238E-01 -.372E-02 -.370E+00 0.326E-02 0.364E-02 -.112E+00
0.319E+00 0.269E+01 0.106E+04 -.257E+00 -.267E+01 -.106E+04 -.593E-01 -.244E-01 -.469E+00 0.177E-02 0.306E-02 -.113E+00
-.403E+01 0.656E+00 0.108E+04 0.401E+01 -.616E+00 -.108E+04 0.175E-01 -.397E-01 -.375E+00 -.301E-02 -.482E-02 -.108E+00
-.224E+00 -.629E+01 0.107E+04 0.219E+00 0.627E+01 -.107E+04 0.391E-02 0.207E-01 -.368E+00 0.504E-03 -.611E-02 -.112E+00
0.278E+01 0.131E+01 0.108E+04 -.279E+01 -.130E+01 -.108E+04 0.878E-02 -.771E-02 -.313E+00 0.122E-02 -.622E-02 -.108E+00
0.310E+01 -.514E+01 0.107E+04 -.312E+01 0.513E+01 -.107E+04 0.157E-01 0.183E-01 -.359E+00 0.182E-03 -.534E-02 -.113E+00
-.337E+01 0.438E+01 0.106E+04 0.333E+01 -.438E+01 -.106E+04 0.330E-01 0.886E-03 -.414E+00 -.378E-02 0.421E-02 -.113E+00
0.305E-01 0.609E+00 0.105E+04 -.543E-01 -.633E+00 -.105E+04 0.261E-01 0.202E-01 -.423E+00 -.306E-02 0.495E-02 -.114E+00
-.543E-01 0.655E+01 0.106E+04 0.219E-01 -.656E+01 -.106E+04 0.335E-01 0.178E-01 -.392E+00 -.239E-02 0.431E-02 -.109E+00
0.101E+00 -.331E+01 0.105E+04 -.107E+00 0.323E+01 -.105E+04 0.399E-02 0.865E-01 -.497E+00 -.322E-03 0.291E-02 -.116E+00
0.116E+02 0.189E+02 -.752E+03 -.115E+02 -.188E+02 0.752E+03 -.104E+00 -.300E-01 0.183E+00 0.121E-02 0.122E-02 -.118E+00
0.162E+02 -.550E+01 -.737E+03 -.163E+02 0.550E+01 0.737E+03 0.178E-01 0.915E-02 0.358E+00 0.268E-02 -.779E-02 -.117E+00
0.101E+02 0.965E+01 -.775E+03 -.102E+02 -.965E+01 0.774E+03 0.788E-02 0.509E-03 0.345E+00 0.580E-02 0.213E-02 -.117E+00
0.198E+01 -.412E+01 -.769E+03 -.200E+01 0.410E+01 0.769E+03 0.281E-01 0.245E-01 0.413E+00 0.944E-04 -.267E-02 -.116E+00
0.220E+01 0.147E+02 -.783E+03 -.218E+01 -.148E+02 0.782E+03 -.144E-01 0.232E-01 0.367E+00 -.422E-02 0.685E-02 -.117E+00
-.496E+01 -.561E+01 -.785E+03 0.497E+01 0.562E+01 0.784E+03 -.534E-02 -.423E-02 0.409E+00 -.998E-03 0.586E-03 -.114E+00
0.259E+01 0.573E+01 -.786E+03 -.260E+01 -.577E+01 0.786E+03 0.129E-01 0.391E-01 0.390E+00 0.436E-02 0.530E-02 -.116E+00
0.711E+01 -.634E+01 -.777E+03 -.709E+01 0.640E+01 0.777E+03 -.125E-01 -.590E-01 0.409E+00 -.298E-02 -.219E-02 -.115E+00
-.176E+02 -.773E+01 -.743E+03 0.176E+02 0.771E+01 0.743E+03 0.164E-01 0.243E-01 0.314E+00 -.236E-02 -.341E-02 -.116E+00
-.969E+01 0.161E+02 -.742E+03 0.974E+01 -.161E+02 0.742E+03 -.504E-01 0.592E-02 0.348E+00 -.533E-02 0.342E-02 -.118E+00
-.114E+01 -.924E+01 -.715E+03 0.116E+01 0.925E+01 0.715E+03 -.287E-01 0.535E-02 0.256E+00 -.416E-03 -.842E-02 -.117E+00
-.107E+02 0.652E+01 -.770E+03 0.107E+02 -.663E+01 0.770E+03 -.991E-02 0.104E+00 0.439E+00 -.170E-02 0.480E-02 -.118E+00
-.668E+01 -.173E+02 -.753E+03 0.665E+01 0.175E+02 0.752E+03 0.187E-01 -.911E-01 0.475E+00 0.343E-02 -.302E-02 -.115E+00
-.135E+01 -.207E+01 -.790E+03 0.133E+01 0.207E+01 0.790E+03 0.150E-01 0.586E-02 0.360E+00 0.453E-02 0.396E-02 -.117E+00
0.474E+01 -.199E+02 -.769E+03 -.476E+01 0.199E+02 0.769E+03 0.120E-01 0.377E-01 0.301E+00 0.574E-03 -.614E-02 -.115E+00
-.347E+01 0.664E+01 -.786E+03 0.349E+01 -.664E+01 0.786E+03 -.999E-02 0.250E-02 0.380E+00 -.466E-02 0.544E-02 -.117E+00
0.144E+02 0.631E+02 -.241E+04 -.149E+02 -.640E+02 0.240E+04 0.511E+00 0.898E+00 0.249E+01 -.163E-02 -.190E-03 -.510E-01
0.256E+02 0.616E+02 -.261E+04 -.257E+02 -.619E+02 0.261E+04 0.200E-01 0.244E+00 0.918E+00 -.184E-03 0.267E-02 -.466E-01
0.706E+02 0.550E+02 -.251E+04 -.712E+02 -.558E+02 0.251E+04 0.517E+00 0.771E+00 0.225E+01 0.279E-02 -.681E-03 -.482E-01
-.144E+02 0.667E+02 -.259E+04 0.145E+02 -.668E+02 0.259E+04 -.426E-01 0.117E+00 0.830E+00 -.452E-02 0.334E-02 -.452E-01
0.236E+02 -.832E+02 -.246E+04 -.233E+02 0.840E+02 0.246E+04 -.266E+00 -.811E+00 0.195E+01 0.683E-03 -.572E-02 -.460E-01
0.106E+02 -.247E+02 -.263E+04 -.107E+02 0.247E+02 0.263E+04 0.606E-01 -.367E-01 0.819E+00 -.218E-02 -.203E-02 -.397E-01
0.515E+02 -.293E+02 -.257E+04 -.519E+02 0.295E+02 0.257E+04 0.354E+00 -.231E+00 0.113E+01 0.295E-03 -.286E-02 -.443E-01
0.801E+01 0.834E+01 -.264E+04 -.802E+01 -.832E+01 0.264E+04 0.133E-01 -.248E-01 0.913E+00 -.267E-02 0.936E-03 -.421E-01
0.137E+02 0.191E+02 -.264E+04 -.137E+02 -.192E+02 0.264E+04 0.402E-01 0.118E+00 0.915E+00 0.499E-02 0.219E-02 -.430E-01
0.152E+01 0.120E+02 -.262E+04 -.158E+01 -.120E+02 0.262E+04 0.770E-01 0.895E-02 0.931E+00 0.156E-02 0.199E-02 -.444E-01
-.255E+02 0.189E+02 -.263E+04 0.255E+02 -.190E+02 0.263E+04 0.278E-01 0.667E-01 0.870E+00 -.287E-03 0.321E-02 -.416E-01
-.798E+02 0.230E+02 -.252E+04 0.803E+02 -.232E+02 0.252E+04 -.450E+00 0.228E+00 0.781E+00 -.266E-02 0.258E-02 -.484E-01
-.125E+02 -.211E+02 -.264E+04 0.125E+02 0.211E+02 0.264E+04 -.371E-01 -.285E-01 0.871E+00 0.176E-02 0.364E-03 -.426E-01
-.455E+02 -.845E+02 -.246E+04 0.460E+02 0.851E+02 0.246E+04 -.430E+00 -.476E+00 0.220E+00 0.282E-03 -.313E-02 -.484E-01
-.596E+01 -.507E+02 -.263E+04 0.598E+01 0.508E+02 0.262E+04 -.294E-01 -.762E-01 0.841E+00 0.309E-02 -.256E-02 -.402E-01
-.342E+02 -.285E+02 -.262E+04 0.342E+02 0.285E+02 0.262E+04 -.234E-01 -.246E-01 0.867E+00 -.125E-02 -.455E-03 -.438E-01
-.583E+02 0.639E+02 -.291E+03 0.625E+02 -.695E+02 0.292E+03 -.455E+01 0.606E+01 -.126E+01 0.190E-03 -.761E-04 0.249E-03
-.541E+02 -.617E+02 -.278E+03 0.575E+02 0.660E+02 0.275E+03 -.383E+01 -.453E+01 0.327E+01 0.162E-03 0.354E-03 0.463E-03
-.382E+02 0.248E+02 -.312E+03 0.454E+02 -.276E+02 0.315E+03 -.725E+01 0.287E+01 -.209E+01 -.570E-03 0.331E-04 0.116E-02
0.174E+02 -.937E+02 -.325E+03 -.175E+02 0.102E+03 0.327E+03 0.222E-01 -.792E+01 -.196E+01 -.507E-03 0.567E-03 0.208E-02
-.172E+02 -.576E+02 -.176E+04 -.202E+02 0.642E+02 0.177E+04 0.380E+02 -.672E+01 -.134E+02 -.459E-03 0.235E-02 0.244E-02
0.170E+03 0.111E+01 -.182E+04 -.204E+03 -.259E+02 0.181E+04 0.342E+02 0.249E+02 0.161E+02 -.339E-02 0.203E-03 0.982E-02
-.231E+03 0.199E+03 -.152E+04 0.262E+03 -.225E+03 0.150E+04 -.305E+02 0.261E+02 0.273E+02 0.958E-02 -.759E-02 0.814E-02
0.229E+03 -.838E+02 -.157E+04 -.271E+03 0.101E+03 0.156E+04 0.431E+02 -.171E+02 0.167E+02 -.127E-01 0.537E-02 0.126E-01
-.868E+02 -.216E+02 -.170E+04 0.886E+02 0.235E+02 0.171E+04 -.217E+01 -.185E+01 -.712E+01 0.925E-03 -.866E-04 0.204E-01
-----------------------------------------------------------------------------------------------
-.672E+02 -.225E+02 -.331E+02 0.412E-12 -.213E-12 0.432E-11 0.672E+02 0.225E+02 0.379E+02 -.669E-02 0.991E-03 -.479E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00282 6.36621 0.01842 0.001600 -0.002614 -0.009849
9.61905 8.76636 0.01519 -0.000917 0.000738 -0.006121
8.23274 6.36679 0.01587 0.000628 0.000138 -0.014162
6.84473 8.76710 0.02302 -0.000066 -0.000516 -0.009253
12.38834 3.96440 0.01942 0.003481 -0.002762 -0.008718
11.00447 1.56214 0.02938 0.002713 -0.002763 -0.003420
9.61856 3.96406 0.01965 0.001548 -0.003076 -0.012412
2.68983 1.56596 0.02260 0.000878 -0.001073 -0.005872
15.16051 8.76631 0.02799 0.001714 -0.001396 -0.009774
13.77239 6.36745 0.01531 0.001954 -0.002388 -0.005115
12.38805 8.76531 0.02192 0.003042 -0.002660 -0.002331
5.45908 6.36654 0.01356 0.000763 0.001395 -0.012121
8.23140 1.56194 0.02537 0.002039 -0.003650 -0.006974
6.84686 3.96338 0.01695 -0.000163 -0.001793 -0.019101
5.46033 1.56314 0.02619 -0.000536 -0.002340 -0.002622
4.07378 3.96395 0.01604 -0.000194 -0.000521 -0.005611
12.38887 7.16135 2.31690 0.002271 -0.000620 -0.007745
11.00545 4.75851 2.31322 0.003765 0.002083 -0.018902
9.61986 7.16441 2.31118 0.006232 -0.000429 -0.023313
13.77570 4.76094 2.30820 0.005275 0.000335 -0.006517
11.00482 9.56141 2.32215 0.005365 0.005131 -0.008767
4.08064 2.36428 2.32287 0.010105 0.007544 0.014567
8.23569 9.56711 2.31243 0.001014 0.010177 -0.012873
12.39516 2.36040 2.32251 0.004091 0.002559 -0.005972
8.23286 4.76051 2.30652 -0.001281 -0.004344 -0.023545
6.84495 7.16195 2.30862 -0.000334 -0.002994 -0.028661
5.46029 4.76009 2.30482 0.000717 -0.004988 -0.015408
15.16041 7.15982 2.31344 -0.001207 -0.000311 -0.012886
9.61932 2.35732 2.31920 -0.003788 0.003818 -0.012757
13.77420 9.56122 2.32475 -0.000925 0.001261 -0.006730
6.84705 2.36074 2.32022 -0.001441 0.006154 -0.009417
16.54807 9.55785 2.33035 -0.002409 0.007051 -0.012120
5.46515 3.15626 4.57786 0.029942 0.012737 0.034796
4.07035 5.55513 4.55301 -0.006990 0.001118 -0.011770
2.68926 3.15512 4.57845 0.005832 0.000858 -0.009197
12.38610 5.55248 4.56756 0.005106 0.001575 -0.012775
6.84662 0.75733 4.58584 -0.001565 -0.003523 -0.008091
11.00363 7.95965 4.57847 0.004752 0.005313 -0.014449
4.07478 0.76061 4.58176 0.004857 0.010161 -0.011449
13.77532 7.96341 4.57489 0.004349 0.005721 -0.007610
9.62477 5.55533 4.55769 0.013488 -0.000335 -0.054819
8.23847 3.15290 4.56548 -0.006165 -0.003659 -0.027557
6.84861 5.55746 4.54687 -0.006435 0.011649 -0.044845
11.00959 3.14684 4.57249 0.014770 -0.006979 -0.039766
8.23205 7.97710 4.55406 -0.002529 0.038019 -0.066573
1.30288 0.75814 4.58434 0.000538 0.010425 -0.007722
5.46069 7.95754 4.57933 0.000974 0.016727 -0.031529
9.61947 0.75522 4.58744 0.001249 0.007037 -0.013307
6.84403 3.94696 6.83629 -0.014311 0.008141 -0.000998
5.45670 1.54523 6.88636 -0.010447 -0.022190 -0.001868
4.05519 3.95057 6.85020 -0.030175 0.006545 0.001989
8.23338 1.55024 6.88396 0.007037 -0.011568 -0.025954
5.45807 6.36260 6.82829 -0.024964 0.043456 -0.047381
15.15642 8.75671 6.88927 -0.002158 0.011110 -0.008760
13.75735 6.36308 6.84320 -0.003412 0.005890 0.000424
12.38660 8.75798 6.88550 0.002601 0.003721 -0.005611
2.68277 1.54872 6.88530 0.005334 0.006608 -0.008173
12.38236 3.95302 6.87603 0.018566 0.005893 -0.009225
11.00157 1.55074 6.88910 0.012517 -0.002035 -0.014156
9.63649 3.94902 6.84597 0.058364 0.000419 -0.078782
9.61867 8.76103 6.87831 0.017244 0.031855 -0.009507
8.25278 6.39041 6.79619 0.057798 0.090323 -0.117181
6.84809 8.76025 6.88112 -0.007071 0.027418 -0.011934
11.00406 6.35727 6.87454 0.018834 0.008364 -0.013182
8.21973 3.99779 9.35131 -0.374011 0.422610 -0.100796
8.18727 5.43135 8.69009 -0.359994 -0.285240 0.244491
5.56657 4.87262 9.54288 -0.054506 0.043088 -0.050695
4.69607 6.14679 9.52301 -0.155776 -0.043529 -0.030454
7.61109 4.77166 9.19899 0.524043 -0.075135 -0.591432
4.67442 5.19945 9.28187 0.180663 0.079030 0.244396
8.60914 3.40679 11.07887 0.145570 -0.296166 0.477575
6.47922 4.65358 11.44752 0.254675 -0.291328 0.813406
7.74693 4.16507 11.97373 -0.374527 0.118728 -0.005025
-----------------------------------------------------------------------------------
total drift: -0.000054 0.000119 0.000340
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7253970928 eV
energy without entropy= -454.7287547110 energy(sigma->0) = -454.72651630
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.202 7.790
3 0.374 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.791
9 0.376 0.214 7.201 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.366 0.273 7.195 7.834
33 0.367 0.277 7.190 7.833
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.275 7.199 7.840
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.839
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.195 7.835
48 0.365 0.273 7.199 7.837
49 0.362 0.219 7.210 7.790
50 0.374 0.213 7.207 7.795
51 0.365 0.212 7.210 7.787
52 0.375 0.214 7.206 7.795
53 0.368 0.216 7.214 7.798
54 0.375 0.214 7.205 7.794
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.204 7.794
59 0.375 0.215 7.203 7.793
60 0.377 0.217 7.216 7.810
61 0.377 0.217 7.201 7.795
62 0.385 0.228 7.226 7.839
63 0.375 0.215 7.205 7.795
64 0.376 0.216 7.204 7.795
65 1.147 0.645 0.348 2.139
66 1.149 0.659 0.333 2.142
67 1.154 0.644 0.349 2.147
68 1.178 0.628 0.350 2.156
69 0.149 0.636 0.000 0.785
70 0.148 0.638 0.000 0.786
71 0.155 0.623 0.000 0.779
72 0.156 0.622 0.000 0.777
73 0.521 0.699 0.106 1.327
--------------------------------------------------
tot 29.45 21.43 462.36 513.24
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 -0.001 -0.001
24 -0.000 0.000 -0.001 -0.001
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -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 -0.001 -0.001
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.001 -0.001
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 0.000 0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.001 -0.001
40 -0.000 0.000 0.000 0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.001 -0.001
45 -0.000 0.000 -0.001 -0.001
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 -0.002 -0.002
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 -0.001
61 -0.000 -0.000 -0.000 -0.000
62 -0.000 -0.000 -0.000 -0.000
63 -0.000 -0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 -0.000
66 0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 -0.000 -0.000
69 0.000 -0.000 -0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 0.000 0.001 0.000 0.001
72 0.000 0.001 0.000 0.001
73 0.000 0.003 0.000 0.003
--------------------------------------------------
tot -0.00 0.01 -0.02 -0.02
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): 6716.079
User time (sec): 5204.323
System time (sec): 1511.755
Elapsed time (sec): 6721.698
Maximum memory used (kb): 215792.
Average memory used (kb): N/A
Minor page faults: 173879
Major page faults: 0
Voluntary context switches: 3143