iterations/neb1_max2_image01_iter30_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 2024.09.29 22:12:34
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 18 2.80
17 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 19 2.80 23 2.80
21 2.81
3 0.411 0.663 0.000- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 25 2.79 27 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 28 2.77 30 2.77 18 2.77
20 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 29 2.77 25 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78
18 2.78 1 2.79 2 2.80 3 2.80
20 0.995 0.496 0.080- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.77 39 2.77 33 2.77 20 2.77 24 2.77 23 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.77 39 2.78 46 2.78
26 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 27 2.77 18 2.77 29 2.77 26 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 25 2.77 19 2.77
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 47 2.77 17 2.77 40 2.77 26 2.77 27 2.77 30 2.77
32 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 17 2.77 48 2.77 31 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 25 2.77 30 2.77 21 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 46 2.77 26 2.77 29 2.77 28 2.77 30 2.77 23 2.77
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.76 22 2.77 37 2.77 42 2.77 43 2.77 31 2.77 34 2.77 39 2.77
35 2.77 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.77 39 2.77 34 2.77 24 2.77 44 2.77 46 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 38 2.77 39 2.77 42 2.77 21 2.77 48 2.77
31 2.77 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 40 2.77 45 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 21 2.77 46 2.77 38 2.77 33 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 17 2.77 37 2.77 28 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 19 2.76 36 2.76 62 2.76 25 2.76 38 2.77 43 2.77 42 2.78
44 2.78 60 2.79 45 2.79 64 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.77 33 2.77 37 2.77 25 2.77 44 2.77 41 2.78
43 2.78 49 2.79 60 2.79 52 2.82
43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 42 2.78 47 2.78 34 2.78
45 2.78 53 2.78 62 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 24 2.77 35 2.77 39 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.80
47 0.078 0.829 0.157- 53 2.75 32 2.75 48 2.77 28 2.77 45 2.77 46 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 44 2.77 42 2.77 32 2.77 47 2.77 40 2.77 30 2.77 46 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.412 0.235- 66 2.71 33 2.76 52 2.78 50 2.78 53 2.79 42 2.79 51 2.79 60 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 34 2.78 68 2.78 43 2.78 49 2.79 55 2.79
51 2.79 62 2.79
54 0.911 0.912 0.237- 53 2.76 52 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 51 2.77 58 2.78 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.78 55 2.78 35 2.80 44 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.78 41 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 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 2.23 61 2.74 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.79
60 2.81 49 2.82
63 0.162 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.82
65 0.537 0.410 0.319- 69 0.99 66 1.52
66 0.453 0.559 0.302- 69 0.99 65 1.52 62 2.23 49 2.71
67 0.250 0.505 0.327- 70 0.98 68 1.54
68 0.104 0.635 0.326- 70 0.98 67 1.54 53 2.78
69 0.439 0.484 0.314- 66 0.99 65 0.99
70 0.152 0.534 0.322- 68 0.98 67 0.98
71 0.596 0.381 0.384-
72 0.339 0.510 0.398-
73 0.477 0.406 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660967480 0.663071310 0.000593560
0.411138760 0.913026450 0.000467400
0.411064060 0.663112370 0.000444060
0.160862400 0.913139960 0.000662670
0.911068260 0.412870450 0.000627200
0.911311110 0.162706900 0.000942620
0.661224310 0.412840840 0.000587870
0.161161230 0.163160520 0.000783620
0.910958480 0.913025550 0.000827980
0.910690280 0.663156780 0.000487380
0.661006930 0.912865370 0.000714210
0.160864430 0.663092570 0.000369370
0.661198420 0.162624350 0.000817440
0.411218910 0.412767780 0.000497620
0.411144540 0.162818420 0.000942560
0.161088800 0.412825830 0.000587630
0.744590900 0.745919370 0.079751480
0.745005700 0.495714340 0.079535450
0.494644570 0.746313560 0.079485680
0.994730880 0.495942270 0.079501540
0.494758280 0.995916030 0.079914160
0.245110980 0.246505200 0.080130000
0.244646760 0.996689460 0.079536630
0.995322820 0.246032260 0.079941450
0.494803560 0.495871860 0.079270370
0.244495720 0.746087590 0.079293860
0.244750830 0.495850150 0.079331550
0.994570370 0.745812180 0.079522030
0.744935090 0.245646080 0.079733570
0.744513220 0.995918320 0.079966820
0.494643450 0.246039440 0.079871850
0.994822470 0.995796230 0.080060540
0.328732410 0.329333750 0.157880300
0.077950590 0.578835430 0.156746350
0.078642720 0.328994610 0.157790300
0.828166180 0.578502960 0.157228130
0.578064410 0.079095790 0.157839660
0.578017240 0.829273980 0.157557100
0.327995910 0.079530650 0.157738130
0.827898270 0.829596890 0.157414250
0.578878770 0.578935860 0.156765270
0.578855800 0.328640620 0.157035090
0.328555080 0.579199540 0.156380540
0.829471000 0.327892600 0.157230280
0.327064210 0.831095070 0.156646130
0.078146730 0.079387390 0.157757600
0.077948300 0.829496180 0.157278530
0.828311600 0.079018780 0.157792510
0.411635870 0.412035560 0.235459730
0.411694260 0.161226720 0.237091420
0.159674970 0.412753950 0.236298710
0.662014010 0.161752460 0.236802650
0.160850770 0.663978920 0.234588860
0.911135480 0.912448180 0.236991640
0.909706010 0.663220870 0.235612770
0.661262150 0.912470360 0.236960590
0.161401540 0.161792340 0.237052330
0.911141650 0.412128750 0.236646840
0.911668610 0.161882750 0.237038510
0.663919910 0.411872430 0.235305000
0.411361310 0.912882240 0.236688040
0.411930160 0.665916840 0.234166860
0.161527500 0.912837060 0.236682920
0.661583900 0.662555030 0.236561660
0.536852200 0.410244030 0.319378860
0.452697930 0.559386640 0.302026670
0.250415350 0.505058490 0.327037710
0.104216720 0.635249010 0.325897500
0.438759310 0.484007140 0.314056630
0.151809920 0.533945420 0.321908930
0.596490920 0.380719380 0.384250500
0.338961930 0.510317570 0.397548090
0.477438490 0.405647390 0.411447600
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66096748 0.66307131 0.00059356
0.41113876 0.91302645 0.00046740
0.41106406 0.66311237 0.00044406
0.16086240 0.91313996 0.00066267
0.91106826 0.41287045 0.00062720
0.91131111 0.16270690 0.00094262
0.66122431 0.41284084 0.00058787
0.16116123 0.16316052 0.00078362
0.91095848 0.91302555 0.00082798
0.91069028 0.66315678 0.00048738
0.66100693 0.91286537 0.00071421
0.16086443 0.66309257 0.00036937
0.66119842 0.16262435 0.00081744
0.41121891 0.41276778 0.00049762
0.41114454 0.16281842 0.00094256
0.16108880 0.41282583 0.00058763
0.74459090 0.74591937 0.07975148
0.74500570 0.49571434 0.07953545
0.49464457 0.74631356 0.07948568
0.99473088 0.49594227 0.07950154
0.49475828 0.99591603 0.07991416
0.24511098 0.24650520 0.08013000
0.24464676 0.99668946 0.07953663
0.99532282 0.24603226 0.07994145
0.49480356 0.49587186 0.07927037
0.24449572 0.74608759 0.07929386
0.24475083 0.49585015 0.07933155
0.99457037 0.74581218 0.07952203
0.74493509 0.24564608 0.07973357
0.74451322 0.99591832 0.07996682
0.49464345 0.24603944 0.07987185
0.99482247 0.99579623 0.08006054
0.32873241 0.32933375 0.15788030
0.07795059 0.57883543 0.15674635
0.07864272 0.32899461 0.15779030
0.82816618 0.57850296 0.15722813
0.57806441 0.07909579 0.15783966
0.57801724 0.82927398 0.15755710
0.32799591 0.07953065 0.15773813
0.82789827 0.82959689 0.15741425
0.57887877 0.57893586 0.15676527
0.57885580 0.32864062 0.15703509
0.32855508 0.57919954 0.15638054
0.82947100 0.32789260 0.15723028
0.32706421 0.83109507 0.15664613
0.07814673 0.07938739 0.15775760
0.07794830 0.82949618 0.15727853
0.82831160 0.07901878 0.15779251
0.41163587 0.41203556 0.23545973
0.41169426 0.16122672 0.23709142
0.15967497 0.41275395 0.23629871
0.66201401 0.16175246 0.23680265
0.16085077 0.66397892 0.23458886
0.91113548 0.91244818 0.23699164
0.90970601 0.66322087 0.23561277
0.66126215 0.91247036 0.23696059
0.16140154 0.16179234 0.23705233
0.91114165 0.41212875 0.23664684
0.91166861 0.16188275 0.23703851
0.66391991 0.41187243 0.23530500
0.41136131 0.91288224 0.23668804
0.41193016 0.66591684 0.23416686
0.16152750 0.91283706 0.23668292
0.66158390 0.66255503 0.23656166
0.53685220 0.41024403 0.31937886
0.45269793 0.55938664 0.30202667
0.25041535 0.50505849 0.32703771
0.10421672 0.63524901 0.32589750
0.43875931 0.48400714 0.31405663
0.15180992 0.53394542 0.32190893
0.59649092 0.38071938 0.38425050
0.33896193 0.51031757 0.39754809
0.47743849 0.40564739 0.41144760
position of ions in cartesian coordinates (Angst):
11.00378201 6.36650339 0.01724435
9.61956983 8.76645679 0.01357910
8.23335561 6.36689762 0.01290101
6.84541030 8.76754666 0.01925216
12.38964836 3.96419070 0.01822167
11.00557185 1.56223624 0.02738538
9.61948953 3.96390639 0.01707904
2.69125038 1.56659169 0.02276605
15.16101569 8.76644814 0.02405482
13.77290732 6.36732403 0.01415956
12.38894010 8.76491017 0.02074952
5.45930777 6.36670751 0.01073109
8.23214006 1.56144363 0.02374860
6.84729987 3.96320491 0.01445706
5.46089372 1.56330700 0.02738364
4.07445435 3.96376227 0.01707207
12.39017046 7.16197206 2.31697283
11.00777041 4.75961933 2.31069663
9.62122587 7.16575689 2.30925069
13.77771182 4.76180781 2.30971147
11.00614521 9.56232411 2.32169907
4.08400981 2.36682868 2.32796974
8.23747147 9.56975023 2.31073092
12.39891112 2.36228772 2.32249191
8.23467771 4.76113176 2.30299542
6.84659814 7.16358723 2.30367786
5.46224795 4.76092331 2.30477285
15.16107344 7.16094287 2.31030675
9.62074683 2.35857980 2.31645250
13.77516574 9.56234610 2.32322897
6.84796923 2.36235666 2.32046986
16.54964236 9.56117385 2.32595176
5.47026804 3.16211002 4.58680347
4.07297520 5.55770951 4.55385948
2.69566885 3.15885376 4.58418875
12.38869678 5.55451729 4.56785635
6.84740534 0.75944111 4.58562278
11.00545714 7.96230439 4.57741373
4.07733171 0.76361644 4.58267308
13.77765297 7.96540482 4.57326359
9.62727216 5.55867379 4.55440915
8.23951852 3.15545491 4.56224808
6.85342034 5.56120552 4.54323182
11.01391736 3.14827277 4.56791882
8.23326132 7.97978965 4.55094785
1.30648489 0.76224092 4.58323873
5.46247498 7.96443785 4.56932060
9.62144380 0.75870170 4.58425295
6.84786363 3.95617447 6.84067300
5.45816490 1.54802424 6.88807753
4.05838090 3.96307212 6.86504739
8.23634915 1.55307215 6.87968807
5.46406976 6.37521784 6.81537213
15.15977745 8.76090450 6.88517868
13.76235010 6.36793939 6.84511918
12.38957999 8.76111747 6.88427660
2.68633024 1.55345506 6.88694187
12.38635045 3.95706924 6.87516141
11.00496679 1.55432313 6.88654037
9.64400705 3.95460817 6.83617772
9.62123780 8.76507215 6.87635837
8.25850441 6.39382485 6.80311201
6.85110509 8.76463835 6.87620962
11.00775423 6.36154630 6.87268672
8.22619321 3.93897303 9.27872611
8.11994780 5.37097124 8.77460314
5.57609588 4.84933753 9.50123417
4.67691096 6.09936656 9.46810832
7.54754929 4.64721222 9.12410249
4.64300065 5.12669644 9.35223074
8.72373328 3.65549102 11.16340370
6.58695633 4.89983277 11.54973076
7.54199815 3.89483822 11.95354504
--------------------------------------------------------------------------------------------------------
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 4614 (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) : 0.4224792E+04 (-0.2538407E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14412.711128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531245
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -403220.97181660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71723016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00116468
eigenvalues EBANDS = 2466.80169588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.79172168 eV
energy without entropy = 4224.79055700 energy(sigma->0) = 4224.79133346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4329450E+04 (-0.3925577E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14412.711128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531245
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -403220.97181660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71723016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00155456
eigenvalues EBANDS = -1862.64833651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.65792083 eV
energy without entropy = -104.65947539 energy(sigma->0) = -104.65843902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3225064E+03 (-0.3013441E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14412.711128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531245
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -403220.97181660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71723016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01064835
eigenvalues EBANDS = -2185.16381617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.16430669 eV
energy without entropy = -427.17495505 energy(sigma->0) = -427.16785615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.8447502E+01 (-0.8348878E+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 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14412.711128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531245
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -403220.97181660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71723016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01188913
eigenvalues EBANDS = -2193.61255846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.61180821 eV
energy without entropy = -435.62369734 energy(sigma->0) = -435.61577125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.3008007E+00 (-0.2999801E+00)
number of electron 674.0000009 magnetization 69.8748112
augmentation part 188.3517216 magnetization 53.6031797
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14412.711128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99893E+01 rms(broyden)= 0.99889E+01
rms(prec ) = 0.10065E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531245
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -403220.97181660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71723016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01191623
eigenvalues EBANDS = -2193.91338628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.91260893 eV
energy without entropy = -435.92452516 energy(sigma->0) = -435.91658101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.4685167E+02 (-0.1113283E+02)
number of electron 674.0000010 magnetization 67.1773654
augmentation part 199.3544327 magnetization 50.3879240
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.800813 electrons x Angstroem
Tr[quadrupol] -14399.830718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018761 eV
added-field ion interaction 11.522568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73260E+01 rms(broyden)= 0.73253E+01
rms(prec ) = 0.78578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.15608825
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402386.54679453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13742039
PAW double counting = 52108.80896640 -50400.77055825
entropy T*S EENTRO = 0.01232132
eigenvalues EBANDS = -2907.59459079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06093579 eV
energy without entropy = -389.07325711 energy(sigma->0) = -389.06504290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11316
total energy-change (2. order) :-0.4188063E+03 (-0.4491553E+02)
number of electron 674.0000008 magnetization 65.6577032
augmentation part 181.2284299 magnetization 46.8846722
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.516779 electrons x Angstroem
Tr[quadrupol] -14406.276827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.242407 eV
added-field ion interaction -346.533231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14950E+02 rms(broyden)= 0.14950E+02
rms(prec ) = 0.20234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6030
1.0585 0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1005.87664290
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -403196.71612464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41163278
PAW double counting = 56030.84215825 -54355.41041186
entropy T*S EENTRO = -0.00118671
eigenvalues EBANDS = -2116.60613805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -807.86721592 eV
energy without entropy = -807.86602921 energy(sigma->0) = -807.86682035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10020
total energy-change (2. order) : 0.3089498E+03 (-0.1173382E+02)
number of electron 674.0000010 magnetization 62.8131220
augmentation part 195.8558714 magnetization 50.7198125
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.453958 electrons x Angstroem
Tr[quadrupol] -14414.317640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.176170 eV
added-field ion interaction 108.525536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91725E+01 rms(broyden)= 0.91722E+01
rms(prec ) = 0.10324E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6258
1.3943 0.3238 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1462.00164780
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402913.89399612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.32500242
PAW double counting = 57984.19651058 -56333.29369170
entropy T*S EENTRO = -0.01338440
eigenvalues EBANDS = -2521.97575473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.91745473 eV
energy without entropy = -498.90407033 energy(sigma->0) = -498.91299326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.8073590E+02 (-0.6663159E+01)
number of electron 674.0000009 magnetization 60.2968207
augmentation part 200.6605638 magnetization 49.2256899
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.220779 electrons x Angstroem
Tr[quadrupol] -14391.234820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001426 eV
added-field ion interaction -7.787743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57205E+01 rms(broyden)= 0.57204E+01
rms(prec ) = 0.75853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7102
1.6890 0.6542 0.3774 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.86311238
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402280.19957285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.89337126
PAW double counting = 60807.20957982 -59186.51799446
entropy T*S EENTRO = -0.02143859
eigenvalues EBANDS = -2933.14482549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.18155652 eV
energy without entropy = -418.16011793 energy(sigma->0) = -418.17441032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) : 0.1667666E+02 (-0.4256491E+01)
number of electron 674.0000009 magnetization 58.5269101
augmentation part 199.4547560 magnetization 44.0314435
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.813217 electrons x Angstroem
Tr[quadrupol] -14421.913418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.231529 eV
added-field ion interaction -99.233047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46540E+01 rms(broyden)= 0.46536E+01
rms(prec ) = 0.68145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
1.8128 0.5855 0.5855 0.3425 0.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1254.18770547
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -403037.39579362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68405403
PAW double counting = 61305.07766436 -59676.88051668
entropy T*S EENTRO = -0.00313200
eigenvalues EBANDS = -2076.91108488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.50489191 eV
energy without entropy = -401.50175991 energy(sigma->0) = -401.50384791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) : 0.1573230E+02 (-0.2526065E+01)
number of electron 674.0000010 magnetization 56.8998556
augmentation part 199.3242400 magnetization 40.0128669
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -1.247840 electrons x Angstroem
Tr[quadrupol] -14436.009375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.045553 eV
added-field ion interaction -58.908412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43480E+01 rms(broyden)= 0.43477E+01
rms(prec ) = 0.53837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6678
2.0918 0.6914 0.4406 0.4406 0.1258 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.69831674
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -403297.06112055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.27789822
PAW double counting = 61784.15959856 -60157.29717468
entropy T*S EENTRO = -0.02428903
eigenvalues EBANDS = -1844.26203589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.77259522 eV
energy without entropy = -385.74830618 energy(sigma->0) = -385.76449887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10004
total energy-change (2. order) : 0.1200684E+02 (-0.8003755E+00)
number of electron 674.0000010 magnetization 55.7802273
augmentation part 200.4666024 magnetization 39.1970626
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.429629 electrons x Angstroem
Tr[quadrupol] -14428.329401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005400 eV
added-field ion interaction -20.282042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29445E+01 rms(broyden)= 0.29439E+01
rms(prec ) = 0.37574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.0868 0.5555 0.5555 0.4382 0.4382 0.1251 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.36483927
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -403094.92297328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.68363466
PAW double counting = 62455.02886641 -60836.82788891
entropy T*S EENTRO = 0.00244420
eigenvalues EBANDS = -2062.83088410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.76575034 eV
energy without entropy = -373.76819454 energy(sigma->0) = -373.76656507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) :-0.5501108E-01 (-0.3651411E+00)
number of electron 674.0000010 magnetization 55.1059732
augmentation part 200.8745802 magnetization 39.3330227
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.018976 electrons x Angstroem
Tr[quadrupol] -14421.578319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.556112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22619E+01 rms(broyden)= 0.22619E+01
rms(prec ) = 0.28570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6019
2.0874 0.4998 0.4998 0.1253 0.4888 0.4888 0.3955 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09615943
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402941.56071378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22354071
PAW double counting = 62397.16707913 -60779.55373643
entropy T*S EENTRO = -0.00410968
eigenvalues EBANDS = -2232.92519222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.82076142 eV
energy without entropy = -373.81665174 energy(sigma->0) = -373.81939153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10137
total energy-change (2. order) : 0.1160884E+01 (-0.1349747E+00)
number of electron 674.0000010 magnetization 53.6707530
augmentation part 200.9631790 magnetization 37.9389549
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.077411 electrons x Angstroem
Tr[quadrupol] -14418.367838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction 2.961568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15012E+01 rms(broyden)= 0.15011E+01
rms(prec ) = 0.17652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6213
2.0940 0.7209 0.7209 0.5059 0.5059 0.4723 0.1252 0.2478 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.61367463
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402870.24976260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.97707296
PAW double counting = 62379.51024619 -60761.90174794
entropy T*S EENTRO = -0.01538103
eigenvalues EBANDS = -2305.33019123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.65987761 eV
energy without entropy = -372.64449658 energy(sigma->0) = -372.65475060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.3709054E+01 (-0.1321056E+00)
number of electron 674.0000010 magnetization 51.8666916
augmentation part 201.1184577 magnetization 36.2507412
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.277791 electrons x Angstroem
Tr[quadrupol] -14412.415588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002258 eV
added-field ion interaction 8.141111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.11697E+01
rms(prec ) = 0.12200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6321
2.0816 0.9356 0.9356 0.5437 0.5437 0.1252 0.3619 0.3284 0.2556 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.79113449
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402753.92571112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.52232870
PAW double counting = 62383.23998451 -60765.72179059
entropy T*S EENTRO = -0.00829875
eigenvalues EBANDS = -2427.00279014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.36893148 eV
energy without entropy = -376.36063273 energy(sigma->0) = -376.36616523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10425
total energy-change (2. order) :-0.4939171E+01 (-0.1121135E+00)
number of electron 674.0000010 magnetization 48.7167925
augmentation part 201.1452766 magnetization 33.2991370
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.472479 electrons x Angstroem
Tr[quadrupol] -14409.397110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006531 eV
added-field ion interaction 25.124318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.13457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6661
1.9795 1.1924 1.1924 0.6270 0.6270 0.4074 0.4074 0.1252 0.3196 0.2582
0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.77006871
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402690.67929711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.41512565
PAW double counting = 62360.24791244 -60741.81097062
entropy T*S EENTRO = -0.00737996
eigenvalues EBANDS = -2509.97977319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.30810266 eV
energy without entropy = -381.30072270 energy(sigma->0) = -381.30564268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11522
total energy-change (2. order) :-0.6781292E+01 (-0.2450308E+00)
number of electron 674.0000010 magnetization 46.3456860
augmentation part 200.7523077 magnetization 31.8528933
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.647123 electrons x Angstroem
Tr[quadrupol] -14408.817629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012251 eV
added-field ion interaction 44.064922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10337E+01 rms(broyden)= 0.10337E+01
rms(prec ) = 0.11279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
1.8254 1.8254 0.8828 0.6548 0.6548 0.6813 0.3794 0.3794 0.1252 0.2635
0.2358 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.70495280
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402688.30370420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.52885050
PAW double counting = 62289.78425616 -60668.62918842
entropy T*S EENTRO = -0.00083911
eigenvalues EBANDS = -2536.90993366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.08939451 eV
energy without entropy = -388.08855539 energy(sigma->0) = -388.08911480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10710
total energy-change (2. order) :-0.3200107E+01 (-0.1031410E+00)
number of electron 674.0000010 magnetization 44.6904252
augmentation part 200.5838380 magnetization 30.5941420
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.755967 electrons x Angstroem
Tr[quadrupol] -14408.450775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016719 eV
added-field ion interaction 51.476537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70382E+00 rms(broyden)= 0.70380E+00
rms(prec ) = 0.74092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
1.9578 1.9578 0.8099 0.8099 0.6556 0.6556 0.4129 0.4129 0.1252 0.3319
0.2470 0.2470 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.11209941
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402689.80893185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.43382690
PAW double counting = 62264.23473164 -60641.96383626
entropy T*S EENTRO = -0.00719390
eigenvalues EBANDS = -2545.02640925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.28950188 eV
energy without entropy = -391.28230798 energy(sigma->0) = -391.28710392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10290
total energy-change (2. order) :-0.2626667E+01 (-0.3557025E-01)
number of electron 674.0000010 magnetization 42.3742801
augmentation part 200.5688276 magnetization 28.7543588
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.758988 electrons x Angstroem
Tr[quadrupol] -14407.891247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016853 eV
added-field ion interaction 51.682213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70119E+00 rms(broyden)= 0.70118E+00
rms(prec ) = 0.78098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6885
2.0853 2.0853 0.7035 0.7035 0.7314 0.7314 0.5855 0.4520 0.4520 0.1252
0.3077 0.2582 0.2293 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.31764222
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402682.61953696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.40350792
PAW double counting = 62272.68717644 -60650.55397721
entropy T*S EENTRO = -0.01086587
eigenvalues EBANDS = -2552.87632727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.91616931 eV
energy without entropy = -393.90530344 energy(sigma->0) = -393.91254735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11225
total energy-change (2. order) :-0.2918998E+01 (-0.6177627E-01)
number of electron 674.0000010 magnetization 38.7885537
augmentation part 200.5343305 magnetization 25.9838158
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.722558 electrons x Angstroem
Tr[quadrupol] -14407.837523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015274 eV
added-field ion interaction 49.201599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73855E+00 rms(broyden)= 0.73855E+00
rms(prec ) = 0.85692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
2.2913 2.2913 1.0333 1.0333 0.7339 0.6305 0.6305 0.4110 0.4110 0.1252
0.3558 0.2674 0.1888 0.2442 0.2222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.83860721
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402687.28886813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.28972907
PAW double counting = 62263.50828714 -60641.39071135
entropy T*S EENTRO = -0.01247616
eigenvalues EBANDS = -2546.51594698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.83516778 eV
energy without entropy = -396.82269162 energy(sigma->0) = -396.83100906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12131
total energy-change (2. order) :-0.3432165E+01 (-0.1165884E+00)
number of electron 674.0000010 magnetization 34.1086760
augmentation part 200.4592024 magnetization 22.5325109
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.642649 electrons x Angstroem
Tr[quadrupol] -14408.526921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012082 eV
added-field ion interaction 39.925472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66106E+00 rms(broyden)= 0.66105E+00
rms(prec ) = 0.76265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7657
2.5942 2.5942 1.2067 1.2067 0.6309 0.6309 0.6947 0.5567 0.4045 0.4045
0.1252 0.3183 0.2506 0.2407 0.1890 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.56567097
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402712.88768997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.79458137
PAW double counting = 62212.63128752 -60590.08569309
entropy T*S EENTRO = -0.01806403
eigenvalues EBANDS = -2513.00363729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.26733310 eV
energy without entropy = -400.24926908 energy(sigma->0) = -400.26131176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12645
total energy-change (2. order) :-0.3751710E+01 (-0.1638832E+00)
number of electron 674.0000010 magnetization 28.0005377
augmentation part 200.2711323 magnetization 18.0323585
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.459841 electrons x Angstroem
Tr[quadrupol] -14410.242124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006186 eV
added-field ion interaction 20.336350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50111E+00 rms(broyden)= 0.50109E+00
rms(prec ) = 0.55296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8704
4.4998 2.3040 1.3552 1.3552 0.6416 0.6416 0.7374 0.7374 0.4141 0.4141
0.3935 0.1252 0.3000 0.2564 0.2340 0.1893 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.98244541
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402763.77764062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.00827578
PAW double counting = 62117.32678993 -60493.90820699
entropy T*S EENTRO = -0.01463381
eigenvalues EBANDS = -2444.37228411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.01904299 eV
energy without entropy = -404.00440918 energy(sigma->0) = -404.01416506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13137
total energy-change (2. order) :-0.4576801E+01 (-0.2185303E+00)
number of electron 674.0000010 magnetization 25.1944353
augmentation part 200.0355728 magnetization 17.5704664
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.104011 electrons x Angstroem
Tr[quadrupol] -14413.442355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction 4.289511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59073E+00 rms(broyden)= 0.59071E+00
rms(prec ) = 0.68093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
5.1774 2.3465 1.4030 1.4030 0.6470 0.6470 0.7210 0.7210 0.4550 0.4133
0.4133 0.1252 0.2982 0.2695 0.2362 0.2362 0.1890 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.94147572
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402832.87636319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.48710295
PAW double counting = 61999.57100842 -60375.54114453
entropy T*S EENTRO = -0.02328495
eigenvalues EBANDS = -2360.89084937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.59584353 eV
energy without entropy = -408.57255858 energy(sigma->0) = -408.58808188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11625
total energy-change (2. order) :-0.1414463E+01 (-0.4806110E-01)
number of electron 674.0000010 magnetization 24.0451027
augmentation part 199.9410067 magnetization 17.6810484
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.064435 electrons x Angstroem
Tr[quadrupol] -14415.301400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction -5.156611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56341E+00 rms(broyden)= 0.56340E+00
rms(prec ) = 0.64994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
5.2313 2.3616 1.4117 1.4117 0.6485 0.6485 0.7120 0.7120 0.4594 0.4134
0.4134 0.1252 0.2934 0.2728 0.2333 0.2333 0.1888 0.2003 0.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.49554926
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402871.03637454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.35151067
PAW double counting = 61936.35894673 -60312.12888976
entropy T*S EENTRO = -0.02420180
eigenvalues EBANDS = -2313.76305828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01030631 eV
energy without entropy = -409.98610450 energy(sigma->0) = -410.00223904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.5792712E+00 (-0.1049742E-01)
number of electron 674.0000010 magnetization 23.9581349
augmentation part 199.9110939 magnetization 18.1653054
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.188743 electrons x Angstroem
Tr[quadrupol] -14416.321985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001042 eV
added-field ion interaction -10.599668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57067E+00 rms(broyden)= 0.57067E+00
rms(prec ) = 0.66737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8276
5.1866 2.3386 1.3954 1.3954 0.6463 0.6463 0.7292 0.7292 0.3880 0.4885
0.4142 0.4142 0.1252 0.2991 0.2991 0.2430 0.2430 0.2012 0.1886 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.05157162
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402888.91607204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89862732
PAW double counting = 61907.15089873 -60282.85193628
entropy T*S EENTRO = -0.02303675
eigenvalues EBANDS = -2290.63584151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58957751 eV
energy without entropy = -410.56654075 energy(sigma->0) = -410.58189859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11161
total energy-change (2. order) : 0.4775026E-01 (-0.1462329E-02)
number of electron 674.0000010 magnetization 24.3543685
augmentation part 199.9113064 magnetization 18.6185583
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.211840 electrons x Angstroem
Tr[quadrupol] -14416.486211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001313 eV
added-field ion interaction -9.368546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57760E+00 rms(broyden)= 0.57760E+00
rms(prec ) = 0.68015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7869
5.2003 2.3397 1.3971 1.3971 0.6465 0.6465 0.7281 0.7281 0.2817 0.4870
0.4140 0.4140 0.1252 0.2984 0.2984 0.2453 0.2407 0.2005 0.1887 0.1777
0.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.28242288
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402890.22802632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.96329799
PAW double counting = 61905.07777645 -60280.77756625
entropy T*S EENTRO = -0.02170359
eigenvalues EBANDS = -2290.57423982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.54182725 eV
energy without entropy = -410.52012366 energy(sigma->0) = -410.53459272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10220
total energy-change (2. order) : 0.1125493E+00 (-0.4966617E-03)
number of electron 674.0000010 magnetization 27.1117125
augmentation part 199.9159348 magnetization 21.1503297
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.200215 electrons x Angstroem
Tr[quadrupol] -14416.077671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001173 eV
added-field ion interaction -7.659723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61229E+00 rms(broyden)= 0.61229E+00
rms(prec ) = 0.74308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8733
5.4301 2.3463 1.9543 1.3752 1.3752 0.6515 0.6515 0.6966 0.6966 0.6915
0.4243 0.4243 0.3855 0.3855 0.1252 0.2837 0.2837 0.2423 0.2404 0.1892
0.1976 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.99138568
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402883.06316083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12860135
PAW double counting = 61915.62137075 -60291.34540064
entropy T*S EENTRO = -0.02194704
eigenvalues EBANDS = -2299.47633867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.42927799 eV
energy without entropy = -410.40733095 energy(sigma->0) = -410.42196231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15199
total energy-change (2. order) : 0.5354644E+00 (-0.1748774E-01)
number of electron 674.0000010 magnetization 31.0961965
augmentation part 199.9759465 magnetization 23.6047425
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.070184 electrons x Angstroem
Tr[quadrupol] -14413.538988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction -2.475673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69506E+00 rms(broyden)= 0.69505E+00
rms(prec ) = 0.89577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
5.4515 4.5273 2.2614 1.3346 1.3346 0.7884 0.7884 0.6368 0.6368 0.6981
0.4406 0.4406 0.4179 0.4179 0.3866 0.1252 0.3035 0.2639 0.2534 0.2360
0.1892 0.1975 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.17646394
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402841.42235028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98546512
PAW double counting = 61959.77560479 -60335.51927903
entropy T*S EENTRO = -0.02033230
eigenvalues EBANDS = -2346.60559723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.89381357 eV
energy without entropy = -409.87348127 energy(sigma->0) = -409.88703614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16242
total energy-change (2. order) : 0.1196707E+01 (-0.3458473E-01)
number of electron 674.0000010 magnetization 30.9694227
augmentation part 200.0429573 magnetization 21.6467115
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.128815 electrons x Angstroem
Tr[quadrupol] -14410.291686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000485 eV
added-field ion interaction 4.543788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83714E+00 rms(broyden)= 0.83714E+00
rms(prec ) = 0.10984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9373
5.4194 4.7352 2.2620 1.3328 1.3328 0.7900 0.7900 0.6367 0.6367 0.6911
0.4416 0.4416 0.4187 0.4187 0.3840 0.1252 0.3048 0.2641 0.2540 0.2359
0.1892 0.1975 0.1587 0.0349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.19558376
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402789.85373111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.56709437
PAW double counting = 62046.21050954 -60422.24528706
entropy T*S EENTRO = -0.01875523
eigenvalues EBANDS = -2405.28873178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.69710611 eV
energy without entropy = -408.67835088 energy(sigma->0) = -408.69085436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10675
total energy-change (2. order) : 0.2573691E+00 (-0.2362126E-03)
number of electron 674.0000010 magnetization 26.3617113
augmentation part 200.0368718 magnetization 17.0927159
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.123707 electrons x Angstroem
Tr[quadrupol] -14410.391020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction 4.363621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83201E+00 rms(broyden)= 0.83201E+00
rms(prec ) = 0.10914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
6.1323 2.5295 2.2388 1.0503 1.3305 1.3305 0.8284 0.8284 0.6350 0.6350
0.7034 0.4368 0.4368 0.4285 0.4185 0.4185 0.1252 0.3118 0.2868 0.2573
0.2352 0.2352 0.1892 0.1975 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.01545495
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402791.25650290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.81131444
PAW double counting = 62043.86954000 -60419.88765834
entropy T*S EENTRO = -0.01909452
eigenvalues EBANDS = -2403.70900209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.43973704 eV
energy without entropy = -408.42064252 energy(sigma->0) = -408.43337220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17033
total energy-change (2. order) :-0.6904753E+00 (-0.4002668E-01)
number of electron 674.0000010 magnetization 19.2276284
augmentation part 200.0294772 magnetization 11.8264644
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.072578 electrons x Angstroem
Tr[quadrupol] -14413.730492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction -2.560105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69890E+00 rms(broyden)= 0.69890E+00
rms(prec ) = 0.88215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0077
8.1967 2.4160 2.4160 2.1603 1.3337 1.3337 0.8781 0.8781 0.6361 0.6361
0.6740 0.6740 0.4296 0.4296 0.3916 0.3916 0.3666 0.1252 0.2726 0.2726
0.2535 0.2535 0.2363 0.1892 0.1975 0.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.09202280
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402837.52279166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.75646158
PAW double counting = 61967.97871137 -60344.15416163
entropy T*S EENTRO = -0.02192648
eigenvalues EBANDS = -2349.99473975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.13021233 eV
energy without entropy = -409.10828586 energy(sigma->0) = -409.12290351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17706
total energy-change (2. order) :-0.5890997E+00 (-0.7744552E-01)
number of electron 674.0000010 magnetization 17.4202210
augmentation part 199.6843457 magnetization 12.2477808
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.423320 electrons x Angstroem
Tr[quadrupol] -14418.834487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005242 eV
added-field ion interaction -9.880053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86369E+00 rms(broyden)= 0.86279E+00
rms(prec ) = 0.10102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0077
8.7126 2.5558 2.5558 2.1639 1.3413 1.3413 0.8594 0.8594 0.7590 0.7590
0.6345 0.6345 0.4226 0.4226 0.3668 0.3668 0.3549 0.1252 0.2859 0.2859
0.2547 0.2547 0.2363 0.1892 0.1975 0.1591 0.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.76698564
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402900.81545276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10707779
PAW double counting = 61872.51653849 -60249.29251499
entropy T*S EENTRO = -0.02104337
eigenvalues EBANDS = -2278.71711428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71931206 eV
energy without entropy = -409.69826869 energy(sigma->0) = -409.71229760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16358
total energy-change (2. order) :-0.5093489E+00 (-0.1750910E-01)
number of electron 674.0000010 magnetization 16.2030931
augmentation part 199.7792382 magnetization 11.6329544
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.391050 electrons x Angstroem
Tr[quadrupol] -14419.052342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004474 eV
added-field ion interaction -6.793395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75505E+00 rms(broyden)= 0.75501E+00
rms(prec ) = 0.86048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0248
9.2490 2.7729 2.7729 2.1429 1.3327 1.3327 0.8681 0.8681 0.7477 0.7477
0.6320 0.6320 0.4275 0.4275 0.3521 0.3521 0.3797 0.3797 0.3600 0.1252
0.2938 0.2604 0.2424 0.2387 0.1892 0.1974 0.2094 0.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.85441248
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402884.03289267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.43858133
PAW double counting = 61818.78794176 -60195.66851401
entropy T*S EENTRO = -0.02339701
eigenvalues EBANDS = -2298.32100423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22866093 eV
energy without entropy = -410.20526392 energy(sigma->0) = -410.22086193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15390
total energy-change (2. order) :-0.4056463E+00 (-0.7659386E-02)
number of electron 674.0000010 magnetization 10.1361014
augmentation part 200.1911921 magnetization 6.9678957
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.351781 electrons x Angstroem
Tr[quadrupol] -14418.731946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003620 eV
added-field ion interaction -5.061632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70058E+00 rms(broyden)= 0.69961E+00
rms(prec ) = 0.77212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
11.6499 2.8791 2.8791 2.0761 1.3018 1.3018 0.9328 0.9328 0.6992 0.6992
0.6315 0.6315 0.4033 0.4033 0.4227 0.4227 0.4252 0.3534 0.3534 0.1252
0.2828 0.2656 0.2427 0.2427 0.2328 0.1974 0.1892 0.1593 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.58702874
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402865.13502585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05663865
PAW double counting = 61806.42212029 -60183.45104752
entropy T*S EENTRO = -0.01955530
eigenvalues EBANDS = -2318.83067769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.63430726 eV
energy without entropy = -410.61475195 energy(sigma->0) = -410.62778882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16859
total energy-change (2. order) :-0.5577824E+00 (-0.2652275E-01)
number of electron 674.0000010 magnetization 9.0281900
augmentation part 199.8373828 magnetization 6.9599234
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.536297 electrons x Angstroem
Tr[quadrupol] -14421.990974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008414 eV
added-field ion interaction -6.116456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70210E+00 rms(broyden)= 0.70138E+00
rms(prec ) = 0.80026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
12.1500 2.9488 2.9488 2.0884 1.3327 1.3327 0.8734 0.8734 0.6373 0.6373
0.6255 0.6255 0.5775 0.5775 0.4299 0.4299 0.4114 0.3527 0.3527 0.1252
0.2781 0.2781 0.2536 0.2536 0.2348 0.1892 0.1974 0.1591 0.1808 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.52741149
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402897.04914064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47794475
PAW double counting = 61758.48668942 -60135.91997328
entropy T*S EENTRO = 0.01443890
eigenvalues EBANDS = -2285.46567176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.19208971 eV
energy without entropy = -411.20652861 energy(sigma->0) = -411.19690267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12910
total energy-change (2. order) :-0.6573660E+00 (-0.1982401E-02)
number of electron 674.0000010 magnetization 8.3705669
augmentation part 199.8192615 magnetization 6.4969680
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.566010 electrons x Angstroem
Tr[quadrupol] -14422.252187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009372 eV
added-field ion interaction -9.832842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66202E+00 rms(broyden)= 0.66199E+00
rms(prec ) = 0.76208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0895
12.6285 2.9655 2.9655 2.0839 1.3703 1.3703 0.7317 0.7317 0.8533 0.8533
0.6361 0.6361 0.6221 0.6221 0.4262 0.4262 0.4094 0.3671 0.3671 0.1252
0.2958 0.2958 0.2950 0.2504 0.2504 0.2358 0.2252 0.1592 0.1976 0.1891
0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.81006730
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402902.26942556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83298205
PAW double counting = 61752.53736401 -60129.91365581
entropy T*S EENTRO = 0.01980244
eigenvalues EBANDS = -2276.60280161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84945575 eV
energy without entropy = -411.86925819 energy(sigma->0) = -411.85605657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12698
total energy-change (2. order) :-0.3881678E+00 (-0.1601740E-02)
number of electron 674.0000010 magnetization 7.0302301
augmentation part 199.7965442 magnetization 5.2551286
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.585370 electrons x Angstroem
Tr[quadrupol] -14422.469357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010024 eV
added-field ion interaction -11.915678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63575E+00 rms(broyden)= 0.63575E+00
rms(prec ) = 0.73834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
14.2403 3.0035 3.0035 2.0331 1.4810 1.4810 1.0298 1.0298 0.8343 0.8343
0.6362 0.6362 0.7067 0.7067 0.5180 0.4246 0.4246 0.3610 0.3610 0.3506
0.1252 0.2990 0.2990 0.2609 0.2609 0.2383 0.2383 0.1975 0.1892 0.1591
0.1868 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.72657946
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402906.23588803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45676732
PAW double counting = 61756.72183807 -60134.04612765
entropy T*S EENTRO = 0.02110206
eigenvalues EBANDS = -2270.61810624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23762360 eV
energy without entropy = -412.25872566 energy(sigma->0) = -412.24465762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15489
total energy-change (2. order) :-0.1185399E+01 (-0.7206219E-02)
number of electron 674.0000010 magnetization 5.5644912
augmentation part 199.9074080 magnetization 4.2329877
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.630339 electrons x Angstroem
Tr[quadrupol] -14423.319471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011624 eV
added-field ion interaction -12.831061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40642E+00 rms(broyden)= 0.40606E+00
rms(prec ) = 0.47521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
16.0835 3.2100 3.2100 1.9774 1.5930 1.5930 1.1317 1.1317 0.9732 0.9732
0.6372 0.6372 0.6975 0.6975 0.5423 0.4285 0.4285 0.4223 0.4223 0.3588
0.3588 0.1252 0.2922 0.2922 0.2579 0.2579 0.2360 0.2360 0.1976 0.1891
0.1891 0.1592 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.80959663
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402916.92543454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21989694
PAW double counting = 61793.20405098 -60170.70132482
entropy T*S EENTRO = 0.00785925
eigenvalues EBANDS = -2258.77387826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42302239 eV
energy without entropy = -413.43088164 energy(sigma->0) = -413.42564214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15583
total energy-change (2. order) :-0.1369105E+01 (-0.6730262E-02)
number of electron 674.0000010 magnetization 2.7739585
augmentation part 200.0979022 magnetization 2.0254734
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.641257 electrons x Angstroem
Tr[quadrupol] -14423.781076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012030 eV
added-field ion interaction -13.053299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26975E+00 rms(broyden)= 0.26857E+00
rms(prec ) = 0.28940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
19.0485 3.1577 3.1577 1.8185 1.7972 1.7972 1.1483 1.1483 1.1433 1.1433
0.7353 0.7353 0.6372 0.6372 0.5365 0.5365 0.4263 0.4263 0.3867 0.3867
0.1252 0.3369 0.2969 0.2969 0.3063 0.2549 0.2549 0.2344 0.2344 0.1976
0.1894 0.1894 0.1592 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.58695244
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402911.97206329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78458228
PAW double counting = 61833.35400184 -60211.15062673
entropy T*S EENTRO = 0.00590688
eigenvalues EBANDS = -2263.13709273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79212789 eV
energy without entropy = -414.79803477 energy(sigma->0) = -414.79409685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15000
total energy-change (2. order) :-0.6686642E+00 (-0.4172158E-02)
number of electron 674.0000010 magnetization 1.6614814
augmentation part 200.1267437 magnetization 1.4385452
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.703183 electrons x Angstroem
Tr[quadrupol] -14425.070586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014466 eV
added-field ion interaction -14.313849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19722E+00 rms(broyden)= 0.19715E+00
rms(prec ) = 0.21709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
20.3500 3.0734 3.0734 2.0264 2.0264 1.6018 1.1449 1.1449 1.1840 1.1840
0.7656 0.7656 0.6363 0.6363 0.5497 0.5497 0.4287 0.4287 0.4109 0.4109
0.1252 0.3327 0.3327 0.2984 0.2984 0.2550 0.2550 0.2470 0.2346 0.2346
0.1976 0.1894 0.1896 0.1592 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.32396659
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402913.98318912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.95524379
PAW double counting = 61841.46136389 -60219.60794839
entropy T*S EENTRO = 0.00246827
eigenvalues EBANDS = -2259.34890857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46079213 eV
energy without entropy = -415.46326040 energy(sigma->0) = -415.46161489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13154
total energy-change (2. order) :-0.1405754E+00 (-0.1813267E-02)
number of electron 674.0000010 magnetization 0.9334721
augmentation part 200.1355818 magnetization 0.9432613
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.760137 electrons x Angstroem
Tr[quadrupol] -14424.825641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016904 eV
added-field ion interaction -35.884784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16115E+00 rms(broyden)= 0.16114E+00
rms(prec ) = 0.17974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
20.8153 3.0704 3.0704 2.1657 2.1657 1.5169 1.1410 1.1410 1.1735 1.1735
0.7922 0.7922 0.6360 0.6360 0.5692 0.5692 0.4301 0.4301 0.4218 0.4218
0.1252 0.2995 0.2995 0.3299 0.3299 0.3147 0.2555 0.2555 0.2345 0.2345
0.1592 0.1976 0.1892 0.1898 0.1898 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.75059408
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402917.59921082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71694948
PAW double counting = 61846.57856574 -60224.93769964
entropy T*S EENTRO = 0.00179961
eigenvalues EBANDS = -2233.84857743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60136757 eV
energy without entropy = -415.60316718 energy(sigma->0) = -415.60196744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12387
total energy-change (2. order) :-0.1973370E+00 (-0.1486074E-02)
number of electron 674.0000010 magnetization 0.9642012
augmentation part 200.1348052 magnetization 1.1367230
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.792218 electrons x Angstroem
Tr[quadrupol] -14424.793825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018361 eV
added-field ion interaction -49.217624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13690E+00 rms(broyden)= 0.13689E+00
rms(prec ) = 0.16012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
20.6547 3.2101 3.2101 2.1990 2.1990 1.5374 1.1473 1.1473 1.1418 1.1418
0.8404 0.8404 0.6365 0.6365 0.6154 0.6154 0.4274 0.4274 0.4636 0.4636
0.3994 0.3675 0.3675 0.1252 0.2958 0.2958 0.2864 0.2554 0.2554 0.2341
0.2341 0.1976 0.1894 0.1896 0.1592 0.1688 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.41629732
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402923.78737501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44290392
PAW double counting = 61848.89265054 -60227.37200412
entropy T*S EENTRO = 0.00477215
eigenvalues EBANDS = -2214.13216074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79870452 eV
energy without entropy = -415.80347666 energy(sigma->0) = -415.80029523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12242
total energy-change (2. order) :-0.2895526E+00 (-0.1406977E-02)
number of electron 674.0000010 magnetization 1.9673320
augmentation part 199.7221225 magnetization 1.3897735
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.820911 electrons x Angstroem
Tr[quadrupol] -14424.456786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019715 eV
added-field ion interaction -58.348067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46869E+00 rms(broyden)= 0.46743E+00
rms(prec ) = 0.53190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
20.1014 3.3596 3.3596 2.1012 2.1012 1.4964 1.1494 1.1494 1.2340 1.2340
0.8537 0.8537 0.6378 0.6378 0.6287 0.6287 0.5797 0.4241 0.4241 0.4365
0.4016 0.3762 0.3762 0.2892 0.2892 0.1252 0.2876 0.2591 0.2591 0.2369
0.2369 0.1976 0.1892 0.1826 0.1826 0.1592 0.1700 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.28449943
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402926.85390263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14290015
PAW double counting = 61851.15762217 -60229.64496974
entropy T*S EENTRO = 0.00716469
eigenvalues EBANDS = -2201.91778256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08825707 eV
energy without entropy = -416.09542176 energy(sigma->0) = -416.09064530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12338
total energy-change (2. order) : 0.2169066E+00 (-0.1534903E-02)
number of electron 674.0000010 magnetization 1.7553549
augmentation part 200.1249866 magnetization 1.6564410
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.735754 electrons x Angstroem
Tr[quadrupol] -14423.151039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015837 eV
added-field ion interaction -54.490526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10500E+00 rms(broyden)= 0.10127E+00
rms(prec ) = 0.10812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
20.9615 3.2692 3.2692 2.2066 2.2066 1.4182 1.4182 1.4123 1.1412 1.1412
0.9108 0.9108 0.6381 0.6381 0.6245 0.6245 0.5710 0.5710 0.4230 0.4230
0.3739 0.3739 0.3579 0.3579 0.1252 0.2821 0.2821 0.2827 0.2590 0.2590
0.2384 0.2384 0.1892 0.1974 0.1945 0.1945 0.1592 0.1687 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.14591862
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402900.24912579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33749879
PAW double counting = 61857.68233876 -60236.11061595
entropy T*S EENTRO = 0.00108406
eigenvalues EBANDS = -2232.41466036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87135045 eV
energy without entropy = -415.87243451 energy(sigma->0) = -415.87171181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12154
total energy-change (2. order) :-0.3898466E+00 (-0.1059719E-02)
number of electron 674.0000010 magnetization 1.3409677
augmentation part 200.1428835 magnetization 1.2566045
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.706676 electrons x Angstroem
Tr[quadrupol] -14422.457886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014610 eV
added-field ion interaction -52.337002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85699E-01 rms(broyden)= 0.85509E-01
rms(prec ) = 0.90946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
21.5403 3.1451 3.1451 2.4096 2.4096 1.4756 1.4756 1.1407 1.1407 1.2971
0.9159 0.9159 0.6381 0.6381 0.6310 0.6310 0.5940 0.5940 0.4282 0.4282
0.4285 0.4285 0.3571 0.3571 0.3432 0.1252 0.2783 0.2783 0.2795 0.2677
0.2476 0.2476 0.2363 0.1893 0.1970 0.1984 0.1984 0.1592 0.1685 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.30067028
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402879.14805821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88255108
PAW double counting = 61858.12961631 -60236.60433407
entropy T*S EENTRO = 0.00068493
eigenvalues EBANDS = -2255.55853881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26119708 eV
energy without entropy = -416.26188201 energy(sigma->0) = -416.26142539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11318
total energy-change (2. order) :-0.1204025E+00 (-0.5370271E-03)
number of electron 674.0000010 magnetization 0.8825606
augmentation part 200.1675064 magnetization 0.8731590
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.674340 electrons x Angstroem
Tr[quadrupol] -14422.135316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013303 eV
added-field ion interaction -47.930177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77395E-01 rms(broyden)= 0.77384E-01
rms(prec ) = 0.81959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
21.8838 3.0779 3.0779 2.6174 2.6174 1.5454 1.5454 1.1420 1.1420 1.2079
0.9521 0.9521 0.7501 0.7501 0.6367 0.6367 0.5789 0.5789 0.4899 0.4899
0.4234 0.4234 0.3718 0.3718 0.3635 0.1252 0.2803 0.2803 0.2999 0.2723
0.2723 0.2437 0.2437 0.2352 0.1893 0.1970 0.1985 0.1985 0.1592 0.1685
0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.70880177
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402863.35010892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69766125
PAW double counting = 61858.72402312 -60237.28745950
entropy T*S EENTRO = 0.00046838
eigenvalues EBANDS = -2275.61119705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38159953 eV
energy without entropy = -416.38206792 energy(sigma->0) = -416.38175566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12452
total energy-change (2. order) :-0.1217141E+00 (-0.1039757E-02)
number of electron 674.0000010 magnetization 0.7195848
augmentation part 200.2029178 magnetization 0.7757499
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.615017 electrons x Angstroem
Tr[quadrupol] -14421.379740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011066 eV
added-field ion interaction -41.878697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70600E-01 rms(broyden)= 0.70597E-01
rms(prec ) = 0.76411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
21.8648 3.0776 3.0776 2.9904 2.3847 1.5729 1.5729 1.1413 1.1413 1.1423
1.1423 1.0897 0.7819 0.7819 0.6368 0.6368 0.6087 0.6087 0.5535 0.5535
0.4243 0.4243 0.3631 0.3631 0.3611 0.3611 0.1252 0.2794 0.2794 0.2854
0.2657 0.2657 0.2422 0.2422 0.2347 0.1893 0.1969 0.1989 0.1989 0.1592
0.1685 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.76251902
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402836.48112957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47629015
PAW double counting = 61859.28854841 -60237.95095797
entropy T*S EENTRO = 0.00041479
eigenvalues EBANDS = -2308.33520989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50331364 eV
energy without entropy = -416.50372843 energy(sigma->0) = -416.50345190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12579
total energy-change (2. order) :-0.8639309E-01 (-0.1168812E-02)
number of electron 674.0000010 magnetization 0.6974441
augmentation part 200.2201241 magnetization 0.7400570
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.555764 electrons x Angstroem
Tr[quadrupol] -14420.334996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009036 eV
added-field ion interaction -36.185754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57454E-01 rms(broyden)= 0.57452E-01
rms(prec ) = 0.62246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
21.8755 3.6526 3.0866 3.0866 2.0914 2.0914 1.4315 1.3741 1.3741 1.1401
1.1401 0.8355 0.8355 0.8371 0.6377 0.6377 0.6369 0.6369 0.5898 0.5898
0.4248 0.4248 0.4006 0.4006 0.3603 0.3603 0.3504 0.1252 0.2780 0.2780
0.2843 0.2696 0.2493 0.2493 0.2362 0.2396 0.1893 0.1971 0.1978 0.1978
0.1592 0.1685 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.45749125
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402807.56996855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28597669
PAW double counting = 61860.65613679 -60239.33725378
entropy T*S EENTRO = 0.00006316
eigenvalues EBANDS = -2342.81836371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58970673 eV
energy without entropy = -416.58976989 energy(sigma->0) = -416.58972778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12417
total energy-change (2. order) :-0.8701801E-01 (-0.1109559E-02)
number of electron 674.0000010 magnetization 0.5490039
augmentation part 200.2303605 magnetization 0.5398315
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.497149 electrons x Angstroem
Tr[quadrupol] -14419.203938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007231 eV
added-field ion interaction -29.402790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47822E-01 rms(broyden)= 0.47821E-01
rms(prec ) = 0.51826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
22.0720 4.3749 3.1137 3.1137 2.1887 2.1887 1.5658 1.5658 1.3258 1.1398
1.1398 0.8496 0.8496 0.7634 0.7334 0.7334 0.6373 0.6373 0.6042 0.6042
0.5302 0.4239 0.4239 0.3807 0.3807 0.3675 0.3675 0.1252 0.3184 0.2790
0.2790 0.2838 0.2657 0.2521 0.2420 0.2420 0.2351 0.1893 0.1971 0.1982
0.1982 0.1592 0.1685 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.24226089
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402778.50026871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09306651
PAW double counting = 61863.81972554 -60242.50786047
entropy T*S EENTRO = -0.00018884
eigenvalues EBANDS = -2378.55967106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67672473 eV
energy without entropy = -416.67653589 energy(sigma->0) = -416.67666179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12165
total energy-change (2. order) :-0.1052123E+00 (-0.8646954E-03)
number of electron 674.0000010 magnetization 0.1356311
augmentation part 200.2441500 magnetization 0.1014636
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.444606 electrons x Angstroem
Tr[quadrupol] -14418.450565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005783 eV
added-field ion interaction -18.336046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45409E-01 rms(broyden)= 0.45408E-01
rms(prec ) = 0.50849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
22.5008 3.4937 3.2303 3.2303 2.4632 1.6879 1.6879 1.0415 1.0415 0.9289
0.9289 0.7880 0.7880 0.5615 0.5615 0.5727 0.5727 0.5224 0.4719 0.4719
0.2814 0.2814 0.1673 0.1673 0.3514 0.3514 0.3486 0.1631 0.1685 0.1685
0.1886 0.1886 0.1960 0.2965 0.2965 0.2836 0.2351 0.2590 0.2426 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.31045277
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402752.73522982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88786888
PAW double counting = 61864.91130950 -60243.63625720
entropy T*S EENTRO = -0.00023114
eigenvalues EBANDS = -2415.25606143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78193703 eV
energy without entropy = -416.78170589 energy(sigma->0) = -416.78185998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11969
total energy-change (2. order) : 0.1732179E-01 (-0.7877780E-03)
number of electron 674.0000010 magnetization 0.4136964
augmentation part 200.2230780 magnetization 0.4792318
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.531130 electrons x Angstroem
Tr[quadrupol] -14419.423689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008253 eV
added-field ion interaction -23.489077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35145E-01 rms(broyden)= 0.35141E-01
rms(prec ) = 0.37654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
22.2753 3.6097 3.1793 3.1793 2.6106 1.7257 1.7257 1.0377 1.0377 0.9705
0.9705 0.8457 0.8457 0.5570 0.5570 0.5827 0.5827 0.5135 0.4889 0.4889
0.4335 0.2803 0.2803 0.1603 0.1603 0.3475 0.3475 0.3511 0.3056 0.1627
0.1682 0.1682 0.1890 0.1890 0.1961 0.2931 0.2716 0.2351 0.2400 0.2520
0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.15495139
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402779.39550169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95828144
PAW double counting = 61851.98838169 -60230.62826847
entropy T*S EENTRO = 0.00045100
eigenvalues EBANDS = -2383.57912202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76461524 eV
energy without entropy = -416.76506624 energy(sigma->0) = -416.76476557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10735
total energy-change (2. order) :-0.3157128E-01 (-0.2043559E-03)
number of electron 674.0000010 magnetization 0.6924656
augmentation part 200.2118672 magnetization 0.6788538
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.527037 electrons x Angstroem
Tr[quadrupol] -14418.991817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008126 eV
added-field ion interaction -24.880518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23685E-01 rms(broyden)= 0.23684E-01
rms(prec ) = 0.25789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
22.0659 4.5146 3.1033 3.1033 2.8910 1.7393 1.7393 1.0474 1.0474 1.1776
1.1776 0.8279 0.8279 0.7125 0.7125 0.5588 0.5588 0.5492 0.5304 0.5304
0.4803 0.2833 0.2833 0.1611 0.1611 0.3619 0.3619 0.3559 0.1628 0.1685
0.1685 0.1888 0.1888 0.1961 0.3163 0.2949 0.2949 0.2715 0.2351 0.2403
0.2512 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.76363725
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402775.77345332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92969010
PAW double counting = 61856.00878924 -60234.62783565
entropy T*S EENTRO = 0.00035718
eigenvalues EBANDS = -2385.83358273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79618652 eV
energy without entropy = -416.79654370 energy(sigma->0) = -416.79630558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11782
total energy-change (2. order) :-0.4020082E-01 (-0.4587884E-03)
number of electron 674.0000010 magnetization 0.3676790
augmentation part 200.1957751 magnetization 0.2692696
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.522035 electrons x Angstroem
Tr[quadrupol] -14418.805532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007973 eV
added-field ion interaction -18.414181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25139E-01 rms(broyden)= 0.25138E-01
rms(prec ) = 0.26762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
22.3846 5.6985 3.1130 3.1130 2.8869 1.7793 1.5460 1.5460 1.0496 1.0496
0.9979 0.9979 0.8278 0.8278 0.6909 0.5560 0.5560 0.5465 0.5465 0.5544
0.4713 0.4101 0.2832 0.2832 0.1595 0.1595 0.3635 0.3635 0.3358 0.3097
0.2947 0.2947 0.1687 0.1687 0.1633 0.1890 0.1890 0.1962 0.2674 0.2501
0.2501 0.2352 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.23012780
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402769.98075186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89624137
PAW double counting = 61862.90229808 -60241.49996066
entropy T*S EENTRO = 0.00027501
eigenvalues EBANDS = -2398.12082850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83638734 eV
energy without entropy = -416.83666235 energy(sigma->0) = -416.83647901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11041
total energy-change (2. order) :-0.6704902E-01 (-0.1838999E-03)
number of electron 674.0000010 magnetization 0.0142521
augmentation part 200.1979239 magnetization -0.0312530
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.527471 electrons x Angstroem
Tr[quadrupol] -14418.754055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008139 eV
added-field ion interaction -17.032174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14985E-01 rms(broyden)= 0.14984E-01
rms(prec ) = 0.16673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
22.7695 6.6592 3.1145 3.1145 2.7269 1.8598 1.8598 1.3145 1.3145 1.0418
1.0418 1.0121 0.8560 0.8560 0.6585 0.6585 0.5578 0.5578 0.5243 0.5243
0.5543 0.5224 0.2803 0.2803 0.1661 0.1661 0.3790 0.3627 0.3627 0.3328
0.1634 0.1686 0.1686 0.1891 0.1891 0.1961 0.3045 0.2852 0.2852 0.2678
0.2352 0.2401 0.2498 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.61196762
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402767.14954189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80711316
PAW double counting = 61862.15425587 -60240.76608762
entropy T*S EENTRO = 0.00017561
eigenvalues EBANDS = -2402.29753052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90343636 eV
energy without entropy = -416.90361197 energy(sigma->0) = -416.90349489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.5337008E-01 (-0.1325160E-03)
number of electron 674.0000010 magnetization 0.1042001
augmentation part 200.2001138 magnetization 0.1257811
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.542300 electrons x Angstroem
Tr[quadrupol] -14419.008778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008604 eV
added-field ion interaction -14.274991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13756E-01 rms(broyden)= 0.13755E-01
rms(prec ) = 0.16860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
15.3309 4.4016 3.2592 3.2592 2.5607 1.9050 1.5088 0.9481 0.9481 1.1204
1.1204 0.7324 0.7324 0.6189 0.6189 0.5129 0.5129 0.5282 0.5037 0.4710
0.2295 0.2295 0.1451 0.1451 0.3763 0.3763 0.3649 0.1705 0.1651 0.1878
0.1986 0.2135 0.3114 0.3114 0.3054 0.2396 0.2584 0.2584 0.2737 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.36868732
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402768.35341319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73694900
PAW double counting = 61859.81185118 -60238.43032509
entropy T*S EENTRO = 0.00018407
eigenvalues EBANDS = -2403.82695114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95680644 eV
energy without entropy = -416.95699051 energy(sigma->0) = -416.95686780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10592
total energy-change (2. order) :-0.2508767E-01 (-0.4651309E-04)
number of electron 674.0000010 magnetization 0.1066168
augmentation part 200.1970940 magnetization 0.1027907
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.552940 electrons x Angstroem
Tr[quadrupol] -14417.687026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008944 eV
added-field ion interaction -39.301417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12253E-01 rms(broyden)= 0.12251E-01
rms(prec ) = 0.14765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
16.5776 4.7810 3.2686 3.2686 2.5608 1.8115 1.8115 0.9484 0.9484 1.1108
1.1108 0.7455 0.7455 0.6629 0.5165 0.5165 0.6011 0.6011 0.5042 0.4722
0.1424 0.1424 0.2345 0.2345 0.3893 0.3639 0.3639 0.1638 0.1702 0.3197
0.3197 0.1877 0.2105 0.1982 0.3049 0.2603 0.2603 0.2398 0.2510 0.2827
0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.34192049
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402768.58093225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72121533
PAW double counting = 61860.87945312 -60239.48450417
entropy T*S EENTRO = 0.00016824
eigenvalues EBANDS = -2378.59542628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98189411 eV
energy without entropy = -416.98206235 energy(sigma->0) = -416.98195019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10971
total energy-change (2. order) :-0.4423075E-01 (-0.4386031E-04)
number of electron 674.0000010 magnetization 0.0926248
augmentation part 200.1938728 magnetization 0.0797236
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.563934 electrons x Angstroem
Tr[quadrupol] -14417.035137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009304 eV
added-field ion interaction -51.860809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12596E-01 rms(broyden)= 0.12595E-01
rms(prec ) = 0.17233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
17.2925 5.1546 3.2911 3.2911 2.5613 1.8799 1.8799 0.9519 0.9519 1.1466
1.1466 0.7854 0.7854 0.7138 0.6239 0.6239 0.4899 0.4899 0.5197 0.5197
0.4069 0.4069 0.1422 0.1422 0.2111 0.2111 0.3789 0.3789 0.1628 0.1700
0.1883 0.1977 0.2110 0.2665 0.2665 0.2398 0.2537 0.2537 0.3090 0.3090
0.3077 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.78216890
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402768.95477160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68240369
PAW double counting = 61862.53123129 -60241.13492843
entropy T*S EENTRO = 0.00010211
eigenvalues EBANDS = -2365.66854223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02612486 eV
energy without entropy = -417.02622697 energy(sigma->0) = -417.02615890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10083
total energy-change (2. order) :-0.3629797E-01 (-0.1975230E-04)
number of electron 674.0000010 magnetization 0.0295463
augmentation part 200.1922053 magnetization 0.0125762
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.569918 electrons x Angstroem
Tr[quadrupol] -14416.761536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009502 eV
added-field ion interaction -57.512325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70913E-02 rms(broyden)= 0.70906E-02
rms(prec ) = 0.81368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
18.6285 5.4905 3.2907 3.2907 2.5876 2.1096 2.1096 1.0258 1.0258 1.2056
1.2056 0.9093 0.7354 0.7354 0.7096 0.4972 0.4972 0.5690 0.5690 0.5340
0.4923 0.4923 0.1326 0.1326 0.2083 0.2083 0.3813 0.3813 0.3689 0.1663
0.1702 0.1882 0.1977 0.2088 0.3085 0.3085 0.3024 0.2706 0.2706 0.2396
0.2498 0.2545 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.13045421
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402769.55923158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64938551
PAW double counting = 61863.13831012 -60241.73908063
entropy T*S EENTRO = 0.00015904
eigenvalues EBANDS = -2359.41863092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06242283 eV
energy without entropy = -417.06258187 energy(sigma->0) = -417.06247584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10560
total energy-change (2. order) :-0.1539209E-01 (-0.2106464E-04)
number of electron 674.0000010 magnetization 0.0249827
augmentation part 200.1905917 magnetization 0.0165464
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.579278 electrons x Angstroem
Tr[quadrupol] -14416.797180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009817 eV
added-field ion interaction -58.456880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75796E-02 rms(broyden)= 0.75784E-02
rms(prec ) = 0.86648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
18.8650 5.5734 3.2893 3.2893 2.6138 2.1837 2.1837 1.0058 1.0058 1.2033
1.2033 0.8768 0.6660 0.6660 0.7344 0.7344 0.7088 0.4758 0.4758 0.5333
0.5333 0.5240 0.1277 0.1277 0.2098 0.2098 0.3931 0.3790 0.3790 0.3695
0.1663 0.1703 0.1880 0.1976 0.2092 0.3015 0.3015 0.2996 0.2711 0.2711
0.2396 0.2533 0.2551 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.18558480
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402771.72605274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63565783
PAW double counting = 61862.59299928 -60241.19030104
entropy T*S EENTRO = 0.00022770
eigenvalues EBANDS = -2356.31214217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07781492 eV
energy without entropy = -417.07804261 energy(sigma->0) = -417.07789081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8648
total energy-change (2. order) :-0.1372081E-02 (-0.4707559E-05)
number of electron 674.0000010 magnetization 0.0249991
augmentation part 200.1894052 magnetization 0.0177451
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.584313 electrons x Angstroem
Tr[quadrupol] -14416.812848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009988 eV
added-field ion interaction -58.964973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53894E-02 rms(broyden)= 0.53888E-02
rms(prec ) = 0.58720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
15.3530 5.5689 2.4011 2.4011 2.6228 2.3634 1.7086 1.0196 1.0196 1.0639
0.9677 0.9677 0.7621 0.7621 0.6515 0.4767 0.4767 0.5242 0.5242 0.1248
0.1248 0.4067 0.3711 0.3711 0.3732 0.2229 0.2229 0.1671 0.1694 0.1884
0.2071 0.2693 0.2693 0.3027 0.3027 0.3021 0.2689 0.2400 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.67731990
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402772.89702794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63698104
PAW double counting = 61862.42996170 -60241.02580748
entropy T*S EENTRO = 0.00018627
eigenvalues EBANDS = -2354.63701191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07918700 eV
energy without entropy = -417.07937327 energy(sigma->0) = -417.07924909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8218
total energy-change (2. order) :-0.1434286E-02 (-0.4159415E-05)
number of electron 674.0000010 magnetization 0.0103417
augmentation part 200.1882837 magnetization 0.0037470
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.588314 electrons x Angstroem
Tr[quadrupol] -14416.926189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010126 eV
added-field ion interaction -57.613452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49101E-02 rms(broyden)= 0.49099E-02
rms(prec ) = 0.56683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
15.6725 5.5489 2.3863 2.3863 2.7223 2.4487 1.6669 1.0245 1.0245 1.1306
1.1306 0.8468 0.8468 0.7499 0.6988 0.4713 0.4713 0.5262 0.5262 0.4510
0.4510 0.1242 0.1242 0.3631 0.3631 0.2188 0.2188 0.3455 0.1700 0.1665
0.1871 0.2025 0.3122 0.3122 0.2661 0.2661 0.2844 0.2844 0.2410 0.2469
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.02870433
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402774.26223525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64022229
PAW double counting = 61862.23445778 -60240.82755718
entropy T*S EENTRO = 0.00019517
eigenvalues EBANDS = -2354.63061984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08062128 eV
energy without entropy = -417.08081646 energy(sigma->0) = -417.08068634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6512
total energy-change (2. order) :-0.4381858E-03 (-0.1499929E-05)
number of electron 674.0000010 magnetization -0.0072776
augmentation part 200.1888919 magnetization -0.0101877
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.589145 electrons x Angstroem
Tr[quadrupol] -14416.945448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010154 eV
added-field ion interaction -57.694848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39736E-02 rms(broyden)= 0.39733E-02
rms(prec ) = 0.43310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
16.0339 5.5055 2.8243 2.4006 2.4006 2.3920 1.8467 1.0290 1.0290 1.2386
1.2386 1.0684 0.8328 0.7449 0.7449 0.6076 0.4696 0.4696 0.5184 0.5184
0.4445 0.1083 0.1083 0.3831 0.3831 0.3627 0.2272 0.2272 0.1655 0.1703
0.1859 0.1982 0.3261 0.3085 0.3085 0.2617 0.2617 0.2753 0.2665 0.2354
0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.94727898
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402774.75092003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64207363
PAW double counting = 61862.06124501 -60240.65612447
entropy T*S EENTRO = 0.00019333
eigenvalues EBANDS = -2354.06101734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08105947 eV
energy without entropy = -417.08125280 energy(sigma->0) = -417.08112391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6661
total energy-change (2. order) :-0.3648151E-03 (-0.1205168E-05)
number of electron 674.0000010 magnetization 0.0180132
augmentation part 200.1894766 magnetization 0.0192377
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.589063 electrons x Angstroem
Tr[quadrupol] -14417.046397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010151 eV
added-field ion interaction -55.929271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38059E-02 rms(broyden)= 0.38057E-02
rms(prec ) = 0.42996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
16.0484 6.6298 2.9128 2.3292 2.3292 2.4407 2.0270 1.3574 1.3574 1.0363
1.0363 1.0666 0.8316 0.7886 0.7886 0.6711 0.5899 0.4655 0.4655 0.4952
0.4952 0.1045 0.1045 0.4024 0.4024 0.3593 0.2685 0.2685 0.3386 0.1659
0.1704 0.1860 0.1957 0.1957 0.3072 0.3072 0.2787 0.2683 0.2683 0.2391
0.2391 0.2377 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.71285930
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402775.21964997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64376633
PAW double counting = 61861.72855346 -60240.32315766
entropy T*S EENTRO = 0.00020462
eigenvalues EBANDS = -2355.36021178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08142428 eV
energy without entropy = -417.08162891 energy(sigma->0) = -417.08149249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6587
total energy-change (2. order) :-0.2687108E-03 (-0.1109379E-05)
number of electron 674.0000010 magnetization 0.0191605
augmentation part 200.1891507 magnetization 0.0151966
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.588413 electrons x Angstroem
Tr[quadrupol] -14417.125526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010129 eV
added-field ion interaction -54.111960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31495E-02 rms(broyden)= 0.31491E-02
rms(prec ) = 0.33675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
16.1182 7.1403 2.9989 2.3051 2.3051 2.1473 2.1473 1.4362 1.4362 1.0575
1.0575 1.0485 0.8892 0.8892 0.7741 0.7741 0.5914 0.4667 0.4667 0.5333
0.5333 0.1023 0.1023 0.4075 0.3804 0.3639 0.3639 0.2769 0.2769 0.1651
0.1697 0.1939 0.1939 0.1867 0.1951 0.3286 0.3017 0.3017 0.2773 0.2431
0.2431 0.2419 0.2613 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.53019292
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402775.41844648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64700037
PAW double counting = 61862.13277978 -60240.72718812
entropy T*S EENTRO = 0.00018434
eigenvalues EBANDS = -2356.98242721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08169299 eV
energy without entropy = -417.08187734 energy(sigma->0) = -417.08175444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6184
total energy-change (2. order) :-0.3083605E-03 (-0.4412652E-06)
number of electron 674.0000010 magnetization 0.0175806
augmentation part 200.1893275 magnetization 0.0129538
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.587939 electrons x Angstroem
Tr[quadrupol] -14417.203810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010113 eV
added-field ion interaction -52.314153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26800E-02 rms(broyden)= 0.26797E-02
rms(prec ) = 0.29164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
11.3929 3.7545 3.2183 3.2183 1.7721 1.7721 1.6072 1.6072 1.3696 1.0914
0.8403 0.8403 0.7176 0.7176 0.6406 0.6043 0.5637 0.5637 0.0625 0.4320
0.4320 0.0978 0.3892 0.3892 0.3636 0.3636 0.2829 0.2829 0.1674 0.1674
0.1828 0.1919 0.3085 0.2990 0.2174 0.2768 0.2551 0.2461 0.2461 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.32801612
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402775.42690476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64750274
PAW double counting = 61862.13456218 -60240.72901653
entropy T*S EENTRO = 0.00017976
eigenvalues EBANDS = -2358.77255229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08200136 eV
energy without entropy = -417.08218112 energy(sigma->0) = -417.08206128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6131
total energy-change (2. order) :-0.9010688E-04 (-0.3527289E-06)
number of electron 674.0000010 magnetization 0.0095055
augmentation part 200.1896703 magnetization 0.0053385
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.587723 electrons x Angstroem
Tr[quadrupol] -14417.290207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010105 eV
added-field ion interaction -50.541429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22597E-02 rms(broyden)= 0.22594E-02
rms(prec ) = 0.26244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
11.5190 3.9258 3.1996 3.1996 1.6616 1.6616 1.7467 1.7467 1.3944 1.0885
0.8177 0.8177 0.8172 0.8172 0.6369 0.6469 0.5507 0.5507 0.4725 0.4725
0.0586 0.0990 0.3744 0.3744 0.4003 0.3693 0.3693 0.2905 0.2905 0.1673
0.1673 0.1827 0.1909 0.3077 0.3003 0.2169 0.2775 0.2552 0.2380 0.2447
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.10074735
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402775.54306817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64810431
PAW double counting = 61862.07649931 -60240.67236892
entropy T*S EENTRO = 0.00017982
eigenvalues EBANDS = -2360.42839658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08209146 eV
energy without entropy = -417.08227128 energy(sigma->0) = -417.08215140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5849
total energy-change (2. order) :-0.8209436E-04 (-0.2043526E-06)
number of electron 674.0000010 magnetization 0.0000020
augmentation part 200.1900876 magnetization -0.0027100
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.587747 electrons x Angstroem
Tr[quadrupol] -14417.380378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010106 eV
added-field ion interaction -48.789878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18787E-02 rms(broyden)= 0.18784E-02
rms(prec ) = 0.21865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
11.4952 4.5627 2.9753 2.9753 1.9770 1.9770 1.6755 1.6755 1.4114 0.8953
0.8953 1.0816 0.8631 0.7906 0.7906 0.6367 0.6069 0.6069 0.0574 0.4838
0.4838 0.0995 0.4116 0.4042 0.4042 0.3622 0.3622 0.2910 0.2910 0.1678
0.1674 0.1835 0.1909 0.3079 0.2994 0.2106 0.2238 0.2787 0.2674 0.2553
0.2379 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.85229745
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402775.68563404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64792141
PAW double counting = 61861.87235767 -60240.46932620
entropy T*S EENTRO = 0.00018724
eigenvalues EBANDS = -2362.03618850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08217356 eV
energy without entropy = -417.08236079 energy(sigma->0) = -417.08223597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6449
total energy-change (2. order) :-0.4803490E-04 (-0.4301078E-06)
number of electron 674.0000010 magnetization 0.0043568
augmentation part 200.1906674 magnetization 0.0034929
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.587967 electrons x Angstroem
Tr[quadrupol] -14417.469068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010114 eV
added-field ion interaction -47.053810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18361E-02 rms(broyden)= 0.18358E-02
rms(prec ) = 0.23847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0681
11.5092 4.7755 3.0629 3.0629 2.0966 2.0966 1.6691 1.6691 1.2881 1.2365
0.9152 0.9152 1.0233 0.8109 0.8109 0.6552 0.6124 0.6124 0.0446 0.4855
0.4855 0.5004 0.1036 0.4037 0.4037 0.3868 0.3358 0.3358 0.3110 0.3110
0.1684 0.1671 0.1807 0.1870 0.1990 0.3051 0.2240 0.2918 0.2755 0.2649
0.2524 0.2386 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.58835766
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402775.85460699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64789873
PAW double counting = 61861.62085861 -60240.21925301
entropy T*S EENTRO = 0.00018766
eigenvalues EBANDS = -2363.60187567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08222159 eV
energy without entropy = -417.08240925 energy(sigma->0) = -417.08228415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3931
total energy-change (2. order) :-0.4597732E-04 (-0.1104118E-06)
number of electron 674.0000010 magnetization 0.0002378
augmentation part 200.1905929 magnetization -0.0015998
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.588240 electrons x Angstroem
Tr[quadrupol] -14417.470144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010123 eV
added-field ion interaction -47.075671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17951E-02 rms(broyden)= 0.17947E-02
rms(prec ) = 0.23763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
11.5302 5.0607 2.9951 2.9951 2.1407 2.1407 1.6572 1.6572 1.3753 1.3753
0.9003 0.9003 1.0685 0.8638 0.8638 0.7594 0.6057 0.6057 0.6278 0.0437
0.5327 0.4754 0.4754 0.1097 0.3607 0.3607 0.3987 0.3755 0.1684 0.1675
0.1781 0.1808 0.1908 0.2864 0.2864 0.3304 0.3013 0.3013 0.2250 0.2751
0.2648 0.2471 0.2471 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.56648793
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402776.03430396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64859017
PAW double counting = 61861.64198666 -60240.24053584
entropy T*S EENTRO = 0.00018721
eigenvalues EBANDS = -2363.40089116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08226757 eV
energy without entropy = -417.08245478 energy(sigma->0) = -417.08232997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4325
total energy-change (2. order) :-0.4046389E-04 (-0.1231338E-06)
number of electron 674.0000010 magnetization -0.0041734
augmentation part 200.1907479 magnetization -0.0050850
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.587953 electrons x Angstroem
Tr[quadrupol] -14417.562064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010113 eV
added-field ion interaction -45.298517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13468E-02 rms(broyden)= 0.13463E-02
rms(prec ) = 0.15539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0223
10.3386 4.0047 3.2697 3.0348 1.8077 1.7228 1.3423 1.1937 1.1402 1.1402
0.8740 0.8740 0.8417 0.8417 0.7690 0.6964 0.5716 0.5232 0.5232 0.0440
0.3432 0.3432 0.1115 0.4119 0.3932 0.3624 0.1644 0.1715 0.1715 0.1848
0.1959 0.3299 0.3096 0.3018 0.2738 0.2738 0.2401 0.2499 0.2499 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.34365187
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402776.15724113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64864443
PAW double counting = 61861.51098187 -60240.10980253
entropy T*S EENTRO = 0.00018828
eigenvalues EBANDS = -2365.05494224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08230803 eV
energy without entropy = -417.08249631 energy(sigma->0) = -417.08237079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4882
total energy-change (2. order) :-0.1301932E-03 (-0.1721717E-06)
number of electron 674.0000010 magnetization -0.0023476
augmentation part 200.1907652 magnetization -0.0022557
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.587827 electrons x Angstroem
Tr[quadrupol] -14417.562858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010109 eV
added-field ion interaction -45.288796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13210E-02 rms(broyden)= 0.13205E-02
rms(prec ) = 0.14860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0521
10.3265 4.4181 4.4181 2.9336 1.8498 1.7517 1.2850 1.2850 1.1915 1.0496
1.0496 1.0520 0.8299 0.8299 0.7414 0.6987 0.0443 0.5513 0.5513 0.5453
0.4630 0.1004 0.3489 0.3489 0.4002 0.3864 0.3449 0.1646 0.1700 0.1734
0.1834 0.1962 0.3156 0.3068 0.2922 0.2732 0.2732 0.2399 0.2481 0.2481
0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.35337687
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402776.20233760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64836021
PAW double counting = 61861.42268480 -60240.02101289
entropy T*S EENTRO = 0.00018749
eigenvalues EBANDS = -2365.01990851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08243823 eV
energy without entropy = -417.08262571 energy(sigma->0) = -417.08250072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5562
total energy-change (2. order) :-0.1178024E-03 (-0.2493855E-06)
number of electron 674.0000010 magnetization -0.0005792
augmentation part 200.1909196 magnetization -0.0008151
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.586132 electrons x Angstroem
Tr[quadrupol] -14418.718486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010051 eV
added-field ion interaction -22.423918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16296E-02 rms(broyden)= 0.16292E-02
rms(prec ) = 0.20633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
10.4808 4.6892 4.6892 2.9013 1.8549 1.7497 1.3486 1.1652 1.1652 1.2225
1.2225 1.0634 0.8407 0.8407 0.7542 0.0249 0.6385 0.5806 0.5806 0.5454
0.0993 0.4445 0.4445 0.3406 0.3406 0.4018 0.4018 0.1647 0.1700 0.1737
0.1834 0.1940 0.3299 0.3178 0.2402 0.2466 0.2494 0.2585 0.2739 0.2739
0.2936 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.21831324
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402776.33212010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64893681
PAW double counting = 61861.36226397 -60239.96032666
entropy T*S EENTRO = 0.00019067
eigenvalues EBANDS = -2387.75602538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08255603 eV
energy without entropy = -417.08274670 energy(sigma->0) = -417.08261958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2972224E-04 (-0.3030671E-07)
number of electron 674.0000010 magnetization 0.0005256
augmentation part 200.1909436 magnetization -0.0000859
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.585711 electrons x Angstroem
Tr[quadrupol] -14419.337278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010036 eV
added-field ion interaction -10.175084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13343E-02 rms(broyden)= 0.13338E-02
rms(prec ) = 0.16326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
10.4451 5.5081 4.7165 2.9019 1.8510 1.7749 1.4801 1.2426 1.2426 1.2276
1.1765 1.0644 0.7474 0.7474 0.7337 0.7337 0.7380 0.0233 0.5865 0.5865
0.5072 0.5072 0.1108 0.4291 0.3292 0.3292 0.4009 0.3784 0.1648 0.1700
0.1746 0.1826 0.1964 0.3383 0.3182 0.3099 0.2935 0.2738 0.2738 0.2404
0.2466 0.2501 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.46716187
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402776.29319278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64899245
PAW double counting = 61861.37509461 -60239.97299822
entropy T*S EENTRO = 0.00018844
eigenvalues EBANDS = -2400.04404355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08258575 eV
energy without entropy = -417.08277420 energy(sigma->0) = -417.08264857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4324
total energy-change (2. order) :-0.4015574E-04 (-0.1015123E-06)
number of electron 674.0000010 magnetization 0.0000278
augmentation part 200.1909580 magnetization -0.0007068
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.586477 electrons x Angstroem
Tr[quadrupol] -14419.512089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010062 eV
added-field ion interaction -6.688757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12196E-02 rms(broyden)= 0.12190E-02
rms(prec ) = 0.15983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
10.4237 5.5603 5.5603 2.8602 1.9190 1.7790 1.5304 1.2106 1.2106 1.2062
1.2062 1.1259 0.8019 0.8019 0.7162 0.7162 0.7221 0.0048 0.6080 0.5847
0.5116 0.5116 0.4844 0.4214 0.3249 0.3249 0.3919 0.1355 0.1675 0.1675
0.1657 0.1787 0.3445 0.3445 0.1960 0.3253 0.3149 0.2916 0.2730 0.2730
0.2399 0.2461 0.2500 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.95346182
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402776.25718943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64913421
PAW double counting = 61861.37857683 -60239.97641865
entropy T*S EENTRO = 0.00018182
eigenvalues EBANDS = -2403.56658392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08262591 eV
energy without entropy = -417.08280772 energy(sigma->0) = -417.08268651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3178
total energy-change (2. order) :-0.2160262E-04 (-0.3210531E-07)
number of electron 674.0000010 magnetization -0.0011109
augmentation part 200.1910007 magnetization -0.0016931
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.586845 electrons x Angstroem
Tr[quadrupol] -14419.512361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010075 eV
added-field ion interaction -6.692954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13530E-02 rms(broyden)= 0.13525E-02
rms(prec ) = 0.18717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0211
8.5637 6.0151 2.7189 2.4180 1.6529 1.6529 1.6695 1.3738 1.2090 1.2090
1.0518 0.9200 0.9200 0.0124 0.7158 0.6296 0.6169 0.6169 0.5673 0.4757
0.4757 0.1016 0.4672 0.4672 0.1658 0.1747 0.1747 0.1993 0.3866 0.3598
0.3598 0.2271 0.3110 0.2965 0.2935 0.2676 0.2676 0.2511 0.2526 0.3367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.94925221
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402776.26024619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64923297
PAW double counting = 61861.36642143 -60239.96426468
entropy T*S EENTRO = 0.00018100
eigenvalues EBANDS = -2403.55943567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08264751 eV
energy without entropy = -417.08282851 energy(sigma->0) = -417.08270784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) : 0.8998977E-06 (-0.1361709E-07)
number of electron 674.0000010 magnetization -0.0011109
augmentation part 200.1910007 magnetization -0.0016931
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.586891 electrons x Angstroem
Tr[quadrupol] -14419.512493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010077 eV
added-field ion interaction -6.693479 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.94872637
Ewald energy TEWEN = 352737.78557810
-Hartree energ DENC = -402776.25290172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64935368
PAW double counting = 61861.36888047 -60239.96678974
entropy T*S EENTRO = 0.00018276
eigenvalues EBANDS = -2403.56630985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08264661 eV
energy without entropy = -417.08282937 energy(sigma->0) = -417.08270753
--------------------------------------------------------------------------------------------------------
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 -73.6321 2 -73.6233 3 -73.6242 4 -73.6256 5 -73.6350
6 -73.6303 7 -73.6303 8 -73.6339 9 -73.6341 10 -73.6222
11 -73.6316 12 -73.6173 13 -73.6298 14 -73.6162 15 -73.6392
16 -73.6292 17 -74.1437 18 -74.1577 19 -74.1476 20 -74.1441
21 -74.1373 22 -74.1503 23 -74.1482 24 -74.1661 25 -74.1507
26 -74.1400 27 -74.1429 28 -74.1419 29 -74.1462 30 -74.1470
31 -74.1449 32 -74.1609 33 -74.2003 34 -74.1426 35 -74.1714
36 -74.1548 37 -74.1338 38 -74.1384 39 -74.1421 40 -74.1390
41 -74.1580 42 -74.1432 43 -74.1462 44 -74.1488 45 -74.1373
46 -74.1473 47 -74.1613 48 -74.1333 49 -73.7826 50 -73.5932
51 -73.6508 52 -73.6154 53 -73.6653 54 -73.6204 55 -73.6462
56 -73.6357 57 -73.6221 58 -73.6405 59 -73.6306 60 -73.6422
61 -73.6585 62 -73.6666 63 -73.6336 64 -73.6420 65 -40.1651
66 -40.1253 67 -39.4369 68 -39.7607 69 -76.8132 70 -76.0002
71 -77.4480 72 -77.3523 73 -95.5041
E-fermi : 0.0203 XC(G=0): -5.1421 alpha+bet : -5.3937
Fermi energy: 0.0202955557
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2524 1.00000
2 -21.8537 1.00000
3 -21.3501 1.00000
4 -20.5120 1.00000
5 -11.2130 1.00000
6 -9.5849 1.00000
7 -9.0819 1.00000
8 -8.3724 1.00000
9 -8.2180 1.00000
10 -7.7489 1.00000
11 -7.7470 1.00000
12 -7.7467 1.00000
13 -7.7398 1.00000
14 -7.7360 1.00000
15 -7.7355 1.00000
16 -7.5899 1.00000
17 -7.4840 1.00000
18 -7.3481 1.00000
19 -7.1102 1.00000
20 -7.0571 1.00000
21 -6.8150 1.00000
22 -6.8141 1.00000
23 -6.8111 1.00000
24 -6.6753 1.00000
25 -6.6713 1.00000
26 -6.6697 1.00000
27 -6.6667 1.00000
28 -6.6621 1.00000
29 -6.6525 1.00000
30 -6.6497 1.00000
31 -6.6458 1.00000
32 -6.6444 1.00000
33 -6.2317 1.00000
34 -6.2085 1.00000
35 -6.2060 1.00000
36 -6.1230 1.00000
37 -5.9189 1.00000
38 -5.9149 1.00000
39 -5.9099 1.00000
40 -5.9065 1.00000
41 -5.9021 1.00000
42 -5.9003 1.00000
43 -5.8980 1.00000
44 -5.8961 1.00000
45 -5.8949 1.00000
46 -5.8928 1.00000
47 -5.8907 1.00000
48 -5.8882 1.00000
49 -5.8850 1.00000
50 -5.8847 1.00000
51 -5.8705 1.00000
52 -5.8059 1.00000
53 -5.7989 1.00000
54 -5.7893 1.00000
55 -5.7432 1.00000
56 -5.7398 1.00000
57 -5.7377 1.00000
58 -5.7353 1.00000
59 -5.7328 1.00000
60 -5.7243 1.00000
61 -5.5623 1.00000
62 -5.5481 1.00000
63 -5.5445 1.00000
64 -5.5429 1.00000
65 -5.5371 1.00000
66 -5.5345 1.00000
67 -5.4259 1.00000
68 -5.4188 1.00000
69 -5.4158 1.00000
70 -5.4141 1.00000
71 -5.4120 1.00000
72 -5.4101 1.00000
73 -5.0824 1.00000
74 -5.0755 1.00000
75 -5.0696 1.00000
76 -5.0683 1.00000
77 -5.0668 1.00000
78 -5.0654 1.00000
79 -5.0017 1.00000
80 -4.9789 1.00000
81 -4.9715 1.00000
82 -4.9575 1.00000
83 -4.9190 1.00000
84 -4.9119 1.00000
85 -4.9043 1.00000
86 -4.9019 1.00000
87 -4.8989 1.00000
88 -4.8735 1.00000
89 -4.8687 1.00000
90 -4.8658 1.00000
91 -4.8624 1.00000
92 -4.8601 1.00000
93 -4.8568 1.00000
94 -4.7921 1.00000
95 -4.7072 1.00000
96 -4.6071 1.00000
97 -4.4698 1.00000
98 -4.4577 1.00000
99 -4.4532 1.00000
100 -4.4522 1.00000
101 -4.4461 1.00000
102 -4.4237 1.00000
103 -4.4075 1.00000
104 -4.4033 1.00000
105 -4.4021 1.00000
106 -4.3964 1.00000
107 -4.3939 1.00000
108 -4.3933 1.00000
109 -4.3909 1.00000
110 -4.3884 1.00000
111 -4.3875 1.00000
112 -4.3853 1.00000
113 -4.3788 1.00000
114 -4.3060 1.00000
115 -4.2658 1.00000
116 -4.2614 1.00000
117 -4.2590 1.00000
118 -4.2567 1.00000
119 -4.2524 1.00000
120 -4.2266 1.00000
121 -4.0397 1.00000
122 -4.0038 1.00000
123 -3.9804 1.00000
124 -3.9700 1.00000
125 -3.9684 1.00000
126 -3.9615 1.00000
127 -3.9582 1.00000
128 -3.9538 1.00000
129 -3.9523 1.00000
130 -3.9248 1.00000
131 -3.8822 1.00000
132 -3.8808 1.00000
133 -3.8776 1.00000
134 -3.8384 1.00000
135 -3.8224 1.00000
136 -3.8163 1.00000
137 -3.8134 1.00000
138 -3.8040 1.00000
139 -3.8009 1.00000
140 -3.7971 1.00000
141 -3.6821 1.00000
142 -3.6695 1.00000
143 -3.6663 1.00000
144 -3.6638 1.00000
145 -3.6600 1.00000
146 -3.6545 1.00000
147 -3.6475 1.00000
148 -3.6453 1.00000
149 -3.6403 1.00000
150 -3.5356 1.00000
151 -3.5344 1.00000
152 -3.4426 1.00000
153 -3.4360 1.00000
154 -3.4349 1.00000
155 -3.4317 1.00000
156 -3.4240 1.00000
157 -3.4206 1.00000
158 -3.3596 1.00000
159 -3.3429 1.00000
160 -3.3392 1.00000
161 -3.3335 1.00000
162 -3.2292 1.00000
163 -3.1819 1.00000
164 -3.1817 1.00000
165 -3.1791 1.00000
166 -3.1764 1.00000
167 -3.1695 1.00000
168 -3.1654 1.00000
169 -3.0829 1.00000
170 -3.0789 1.00000
171 -3.0774 1.00000
172 -3.0716 1.00000
173 -3.0629 1.00000
174 -3.0611 1.00000
175 -3.0484 1.00000
176 -3.0194 1.00000
177 -3.0174 1.00000
178 -3.0066 1.00000
179 -2.9984 1.00000
180 -2.9914 1.00000
181 -2.9862 1.00000
182 -2.9843 1.00000
183 -2.9819 1.00000
184 -2.9800 1.00000
185 -2.9763 1.00000
186 -2.9726 1.00000
187 -2.9699 1.00000
188 -2.9678 1.00000
189 -2.9646 1.00000
190 -2.9639 1.00000
191 -2.9605 1.00000
192 -2.9578 1.00000
193 -2.9506 1.00000
194 -2.9500 1.00000
195 -2.9423 1.00000
196 -2.9111 1.00000
197 -2.8510 1.00000
198 -2.8421 1.00000
199 -2.8387 1.00000
200 -2.8346 1.00000
201 -2.8315 1.00000
202 -2.8135 1.00000
203 -2.7962 1.00000
204 -2.7855 1.00000
205 -2.7726 1.00000
206 -2.7686 1.00000
207 -2.7614 1.00000
208 -2.7185 1.00000
209 -2.7026 1.00000
210 -2.6886 1.00000
211 -2.6819 1.00000
212 -2.6762 1.00000
213 -2.6645 1.00000
214 -2.6565 1.00000
215 -2.6510 1.00000
216 -2.6436 1.00000
217 -2.4616 1.00000
218 -2.3569 1.00000
219 -2.2824 1.00000
220 -2.2784 1.00000
221 -2.2704 1.00000
222 -2.2673 1.00000
223 -2.2645 1.00000
224 -2.2625 1.00000
225 -2.2142 1.00000
226 -2.2108 1.00000
227 -2.2057 1.00000
228 -2.2034 1.00000
229 -2.1987 1.00000
230 -2.1970 1.00000
231 -2.1511 1.00000
232 -2.1498 1.00000
233 -2.1439 1.00000
234 -2.0906 1.00000
235 -2.0765 1.00000
236 -2.0569 1.00000
237 -2.0074 1.00000
238 -2.0046 1.00000
239 -2.0015 1.00000
240 -1.9959 1.00000
241 -1.9926 1.00000
242 -1.9863 1.00000
243 -1.9227 1.00000
244 -1.9134 1.00000
245 -1.9107 1.00000
246 -1.9063 1.00000
247 -1.8409 1.00000
248 -1.7929 1.00000
249 -1.6400 1.00000
250 -1.6267 1.00000
251 -1.6145 1.00000
252 -1.6081 1.00000
253 -1.6069 1.00000
254 -1.6011 1.00000
255 -1.5623 1.00000
256 -1.5569 1.00000
257 -1.5459 1.00000
258 -1.5346 1.00000
259 -1.5275 1.00000
260 -1.5235 1.00000
261 -1.5230 1.00000
262 -1.5179 1.00000
263 -1.4972 1.00000
264 -1.4937 1.00000
265 -1.4909 1.00000
266 -1.4898 1.00000
267 -1.4827 1.00000
268 -1.4760 1.00000
269 -1.3323 1.00000
270 -1.3232 1.00000
271 -1.3186 1.00000
272 -1.3126 1.00000
273 -1.3057 1.00000
274 -1.3017 1.00000
275 -1.2769 1.00000
276 -1.2575 1.00000
277 -1.2524 1.00000
278 -1.2482 1.00000
279 -1.2353 1.00000
280 -1.2088 1.00000
281 -1.2034 1.00000
282 -1.1995 1.00000
283 -1.1971 1.00000
284 -1.1919 1.00000
285 -1.1683 1.00000
286 -1.1643 1.00000
287 -1.0853 1.00000
288 -1.0617 1.00000
289 -1.0457 1.00000
290 -1.0395 1.00000
291 -1.0362 1.00000
292 -1.0288 1.00000
293 -1.0275 1.00000
294 -1.0137 1.00000
295 -0.9263 1.00000
296 -0.9233 1.00000
297 -0.9228 1.00000
298 -0.7467 1.00000
299 -0.7414 1.00000
300 -0.6979 1.00000
301 -0.5288 1.00000
302 -0.5268 1.00000
303 -0.5154 1.00000
304 -0.5131 1.00000
305 -0.5100 1.00000
306 -0.5082 1.00000
307 -0.4517 1.00000
308 -0.4494 1.00000
309 -0.3909 1.00000
310 -0.3311 1.00000
311 -0.3174 1.00000
312 -0.3126 1.00000
313 -0.3073 1.00000
314 -0.2812 1.00000
315 -0.2621 1.00000
316 -0.2005 1.00000
317 -0.1796 1.00000
318 -0.1566 1.00000
319 -0.1121 1.00058
320 -0.1105 1.00068
321 -0.1088 1.00080
322 -0.0022 0.84159
323 0.0012 0.79911
324 0.0496 0.08598
325 0.0501 0.08183
326 0.0516 0.06852
327 0.0565 0.03212
328 0.0586 0.01918
329 0.0620 0.00190
330 0.0663 -0.01464
331 0.0670 -0.01680
332 0.0696 -0.02356
333 0.0759 -0.03323
334 0.0786 -0.03489
335 0.0889 -0.03274
336 0.1203 -0.00797
337 0.1213 -0.00750
338 0.1221 -0.00708
339 0.2027 -0.00000
340 0.2591 -0.00000
341 0.2745 -0.00000
342 0.2817 -0.00000
343 0.2879 -0.00000
344 0.2965 -0.00000
345 0.3001 -0.00000
346 0.3023 -0.00000
347 0.3164 -0.00000
348 0.3185 -0.00000
349 0.3201 -0.00000
350 0.3252 -0.00000
351 0.3274 -0.00000
352 0.3286 -0.00000
353 0.3650 -0.00000
354 0.4301 -0.00000
355 0.6004 -0.00000
356 0.6016 -0.00000
357 0.6056 -0.00000
358 0.6329 -0.00000
359 0.6335 -0.00000
360 0.6343 -0.00000
361 0.7154 -0.00000
362 0.9646 -0.00000
363 0.9744 -0.00000
364 1.0049 -0.00000
365 2.0850 0.00000
366 2.0867 0.00000
367 2.0875 0.00000
368 2.0884 0.00000
369 2.0903 0.00000
370 2.0923 0.00000
371 2.3320 0.00000
372 2.3659 0.00000
373 2.3801 0.00000
374 2.3900 0.00000
375 2.4024 0.00000
376 2.4084 0.00000
377 2.4308 0.00000
378 2.4553 0.00000
379 2.5465 0.00000
380 2.6107 0.00000
381 2.6228 0.00000
382 2.6260 0.00000
383 2.6273 0.00000
384 2.6533 0.00000
385 2.6768 0.00000
386 2.7539 0.00000
387 2.7620 0.00000
388 2.7718 0.00000
389 3.0963 0.00000
390 3.1040 0.00000
391 3.1114 0.00000
392 3.6975 0.00000
393 3.7191 0.00000
394 3.7307 0.00000
395 3.7393 0.00000
396 3.7723 0.00000
397 3.8191 0.00000
398 4.0478 0.00000
399 4.5243 0.00000
400 4.6027 0.00000
401 4.6287 0.00000
402 4.6794 0.00000
403 4.6951 0.00000
404 4.7127 0.00000
405 4.8294 0.00000
406 5.1243 0.00000
407 5.2764 0.00000
408 5.4557 0.00000
409 5.5457 0.00000
410 5.5760 0.00000
411 5.5834 0.00000
412 5.6010 0.00000
413 5.6379 0.00000
414 5.6783 0.00000
415 5.7529 0.00000
416 5.8787 0.00000
417 5.9580 0.00000
418 6.0316 0.00000
419 6.0542 0.00000
420 6.0715 0.00000
421 6.1236 0.00000
422 6.1497 0.00000
423 6.1914 0.00000
424 6.2306 0.00000
425 6.3222 0.00000
426 6.3490 0.00000
427 6.5298 0.00000
428 6.5696 0.00000
429 6.5790 0.00000
430 6.6169 0.00000
431 6.6666 0.00000
432 6.7199 0.00000
433 6.7469 0.00000
434 6.8002 0.00000
435 6.8168 0.00000
436 6.8555 0.00000
437 6.9250 0.00000
438 7.1592 0.00000
439 7.2328 0.00000
440 7.2594 0.00000
441 7.2993 0.00000
442 7.3377 0.00000
443 7.3582 0.00000
444 7.3867 0.00000
445 7.4283 0.00000
446 7.4487 0.00000
447 7.5061 0.00000
448 7.5660 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2523 1.00000
2 -21.8537 1.00000
3 -21.3500 1.00000
4 -20.5119 1.00000
5 -11.2130 1.00000
6 -9.3431 1.00000
7 -9.0810 1.00000
8 -8.6572 1.00000
9 -8.3717 1.00000
10 -8.0491 1.00000
11 -8.0459 1.00000
12 -7.9797 1.00000
13 -7.5913 1.00000
14 -7.4864 1.00000
15 -7.3519 1.00000
16 -7.3366 1.00000
17 -7.1584 1.00000
18 -7.1574 1.00000
19 -7.0293 1.00000
20 -6.8687 1.00000
21 -6.8273 1.00000
22 -6.8231 1.00000
23 -6.8186 1.00000
24 -6.8108 1.00000
25 -6.6440 1.00000
26 -6.6419 1.00000
27 -6.5863 1.00000
28 -6.4851 1.00000
29 -6.4832 1.00000
30 -6.4482 1.00000
31 -6.4199 1.00000
32 -6.4184 1.00000
33 -6.3314 1.00000
34 -6.3149 1.00000
35 -6.2874 1.00000
36 -6.2128 1.00000
37 -6.2033 1.00000
38 -6.1938 1.00000
39 -6.1345 1.00000
40 -6.0906 1.00000
41 -6.0821 1.00000
42 -6.0647 1.00000
43 -6.0551 1.00000
44 -6.0431 1.00000
45 -5.9454 1.00000
46 -5.9368 1.00000
47 -5.9287 1.00000
48 -5.8902 1.00000
49 -5.8443 1.00000
50 -5.8366 1.00000
51 -5.7720 1.00000
52 -5.7691 1.00000
53 -5.7463 1.00000
54 -5.7380 1.00000
55 -5.7205 1.00000
56 -5.7124 1.00000
57 -5.6999 1.00000
58 -5.6943 1.00000
59 -5.6855 1.00000
60 -5.6810 1.00000
61 -5.6757 1.00000
62 -5.6666 1.00000
63 -5.6616 1.00000
64 -5.6593 1.00000
65 -5.5854 1.00000
66 -5.5785 1.00000
67 -5.5129 1.00000
68 -5.5070 1.00000
69 -5.4496 1.00000
70 -5.4218 1.00000
71 -5.4108 1.00000
72 -5.3426 1.00000
73 -5.3313 1.00000
74 -5.3212 1.00000
75 -5.3190 1.00000
76 -5.2544 1.00000
77 -5.2533 1.00000
78 -5.1348 1.00000
79 -5.1298 1.00000
80 -5.0323 1.00000
81 -5.0186 1.00000
82 -4.9687 1.00000
83 -4.9546 1.00000
84 -4.9275 1.00000
85 -4.9127 1.00000
86 -4.8942 1.00000
87 -4.8446 1.00000
88 -4.8124 1.00000
89 -4.8017 1.00000
90 -4.7834 1.00000
91 -4.7777 1.00000
92 -4.7483 1.00000
93 -4.7341 1.00000
94 -4.7234 1.00000
95 -4.7114 1.00000
96 -4.6968 1.00000
97 -4.6723 1.00000
98 -4.6262 1.00000
99 -4.6107 1.00000
100 -4.5747 1.00000
101 -4.5533 1.00000
102 -4.5108 1.00000
103 -4.5058 1.00000
104 -4.4958 1.00000
105 -4.4746 1.00000
106 -4.4642 1.00000
107 -4.4408 1.00000
108 -4.4297 1.00000
109 -4.3966 1.00000
110 -4.3559 1.00000
111 -4.3464 1.00000
112 -4.3150 1.00000
113 -4.3038 1.00000
114 -4.2851 1.00000
115 -4.2615 1.00000
116 -4.2324 1.00000
117 -4.2234 1.00000
118 -4.1851 1.00000
119 -4.0993 1.00000
120 -4.0952 1.00000
121 -4.0787 1.00000
122 -4.0560 1.00000
123 -4.0509 1.00000
124 -4.0223 1.00000
125 -3.9835 1.00000
126 -3.9686 1.00000
127 -3.9055 1.00000
128 -3.8918 1.00000
129 -3.8897 1.00000
130 -3.8832 1.00000
131 -3.8640 1.00000
132 -3.8435 1.00000
133 -3.7965 1.00000
134 -3.7865 1.00000
135 -3.7818 1.00000
136 -3.7757 1.00000
137 -3.7670 1.00000
138 -3.7355 1.00000
139 -3.7179 1.00000
140 -3.7064 1.00000
141 -3.6871 1.00000
142 -3.6795 1.00000
143 -3.6634 1.00000
144 -3.6555 1.00000
145 -3.6239 1.00000
146 -3.6142 1.00000
147 -3.5826 1.00000
148 -3.5046 1.00000
149 -3.4931 1.00000
150 -3.4832 1.00000
151 -3.4768 1.00000
152 -3.4722 1.00000
153 -3.4650 1.00000
154 -3.4422 1.00000
155 -3.4218 1.00000
156 -3.3945 1.00000
157 -3.3833 1.00000
158 -3.3802 1.00000
159 -3.3541 1.00000
160 -3.3507 1.00000
161 -3.3294 1.00000
162 -3.3140 1.00000
163 -3.2889 1.00000
164 -3.2825 1.00000
165 -3.2702 1.00000
166 -3.2670 1.00000
167 -3.2597 1.00000
168 -3.2399 1.00000
169 -3.2235 1.00000
170 -3.2100 1.00000
171 -3.1975 1.00000
172 -3.1804 1.00000
173 -3.1603 1.00000
174 -3.1522 1.00000
175 -3.1365 1.00000
176 -3.1187 1.00000
177 -3.1100 1.00000
178 -3.1020 1.00000
179 -3.0932 1.00000
180 -3.0792 1.00000
181 -3.0718 1.00000
182 -3.0536 1.00000
183 -3.0383 1.00000
184 -3.0058 1.00000
185 -2.9886 1.00000
186 -2.9769 1.00000
187 -2.9640 1.00000
188 -2.9511 1.00000
189 -2.9468 1.00000
190 -2.9345 1.00000
191 -2.9218 1.00000
192 -2.9203 1.00000
193 -2.9133 1.00000
194 -2.9058 1.00000
195 -2.8974 1.00000
196 -2.8824 1.00000
197 -2.8787 1.00000
198 -2.8715 1.00000
199 -2.8206 1.00000
200 -2.8055 1.00000
201 -2.7687 1.00000
202 -2.7225 1.00000
203 -2.6975 1.00000
204 -2.6626 1.00000
205 -2.6284 1.00000
206 -2.6156 1.00000
207 -2.6077 1.00000
208 -2.5947 1.00000
209 -2.5745 1.00000
210 -2.5110 1.00000
211 -2.4947 1.00000
212 -2.4920 1.00000
213 -2.4846 1.00000
214 -2.4735 1.00000
215 -2.4547 1.00000
216 -2.3340 1.00000
217 -2.3250 1.00000
218 -2.3183 1.00000
219 -2.3088 1.00000
220 -2.2818 1.00000
221 -2.2599 1.00000
222 -2.1617 1.00000
223 -2.1592 1.00000
224 -2.1550 1.00000
225 -2.1492 1.00000
226 -2.1430 1.00000
227 -2.1410 1.00000
228 -2.1370 1.00000
229 -2.1235 1.00000
230 -2.1128 1.00000
231 -2.1085 1.00000
232 -2.0911 1.00000
233 -2.0742 1.00000
234 -2.0547 1.00000
235 -2.0397 1.00000
236 -2.0298 1.00000
237 -2.0200 1.00000
238 -1.9519 1.00000
239 -1.9426 1.00000
240 -1.9341 1.00000
241 -1.9241 1.00000
242 -1.8925 1.00000
243 -1.8776 1.00000
244 -1.8389 1.00000
245 -1.8052 1.00000
246 -1.7668 1.00000
247 -1.7413 1.00000
248 -1.7149 1.00000
249 -1.6981 1.00000
250 -1.6924 1.00000
251 -1.6728 1.00000
252 -1.6546 1.00000
253 -1.5868 1.00000
254 -1.5657 1.00000
255 -1.5575 1.00000
256 -1.5296 1.00000
257 -1.4872 1.00000
258 -1.4808 1.00000
259 -1.3996 1.00000
260 -1.3776 1.00000
261 -1.3718 1.00000
262 -1.3570 1.00000
263 -1.3445 1.00000
264 -1.3382 1.00000
265 -1.3245 1.00000
266 -1.2886 1.00000
267 -1.2793 1.00000
268 -1.2100 1.00000
269 -1.1909 1.00000
270 -1.1726 1.00000
271 -1.1689 1.00000
272 -1.1566 1.00000
273 -1.1511 1.00000
274 -1.1175 1.00000
275 -1.0985 1.00000
276 -1.0919 1.00000
277 -1.0856 1.00000
278 -1.0786 1.00000
279 -1.0744 1.00000
280 -1.0647 1.00000
281 -1.0424 1.00000
282 -1.0381 1.00000
283 -1.0071 1.00000
284 -0.9963 1.00000
285 -0.9830 1.00000
286 -0.9567 1.00000
287 -0.9473 1.00000
288 -0.9261 1.00000
289 -0.9100 1.00000
290 -0.8813 1.00000
291 -0.8713 1.00000
292 -0.8296 1.00000
293 -0.8153 1.00000
294 -0.8136 1.00000
295 -0.8099 1.00000
296 -0.8010 1.00000
297 -0.7593 1.00000
298 -0.6573 1.00000
299 -0.6493 1.00000
300 -0.6111 1.00000
301 -0.5990 1.00000
302 -0.5910 1.00000
303 -0.5853 1.00000
304 -0.5577 1.00000
305 -0.5396 1.00000
306 -0.5204 1.00000
307 -0.4822 1.00000
308 -0.4736 1.00000
309 -0.4556 1.00000
310 -0.4282 1.00000
311 -0.4100 1.00000
312 -0.4049 1.00000
313 -0.3891 1.00000
314 -0.3572 1.00000
315 -0.3449 1.00000
316 -0.3408 1.00000
317 -0.2995 1.00000
318 -0.2918 1.00000
319 -0.2869 1.00000
320 -0.2617 1.00000
321 -0.2340 1.00000
322 -0.2214 1.00000
323 -0.1919 1.00000
324 -0.1835 1.00000
325 -0.1690 1.00000
326 -0.1644 1.00000
327 -0.1572 1.00000
328 -0.1488 1.00001
329 -0.1408 1.00003
330 -0.1113 1.00063
331 -0.1085 1.00082
332 -0.1017 1.00150
333 -0.0951 1.00262
334 -0.0883 1.00442
335 -0.0816 1.00704
336 -0.0602 1.02263
337 0.0094 0.68018
338 0.0285 0.36378
339 0.0343 0.27359
340 0.0390 0.20719
341 0.0858 -0.03447
342 0.0884 -0.03304
343 0.0984 -0.02485
344 0.1036 -0.02007
345 0.1094 -0.01512
346 0.1130 -0.01244
347 0.1354 -0.00268
348 0.1368 -0.00240
349 0.2032 -0.00000
350 0.2532 -0.00000
351 0.2946 -0.00000
352 0.3084 -0.00000
353 0.3247 -0.00000
354 0.3296 -0.00000
355 0.3534 -0.00000
356 0.3594 -0.00000
357 0.3688 -0.00000
358 0.5689 -0.00000
359 0.6768 -0.00000
360 0.6955 -0.00000
361 0.6992 -0.00000
362 0.7916 -0.00000
363 0.8366 -0.00000
364 0.8744 -0.00000
365 0.8897 -0.00000
366 0.9636 -0.00000
367 1.5039 0.00000
368 1.6350 0.00000
369 1.6401 0.00000
370 1.7194 0.00000
371 1.7999 0.00000
372 1.8980 0.00000
373 1.9560 0.00000
374 2.0041 0.00000
375 2.0079 0.00000
376 2.0949 0.00000
377 2.1779 0.00000
378 2.3350 0.00000
379 2.3408 0.00000
380 2.5157 0.00000
381 2.5260 0.00000
382 2.9643 0.00000
383 2.9941 0.00000
384 3.0224 0.00000
385 3.0575 0.00000
386 3.2067 0.00000
387 3.2907 0.00000
388 3.5498 0.00000
389 3.5530 0.00000
390 3.5848 0.00000
391 3.6090 0.00000
392 3.9870 0.00000
393 4.0291 0.00000
394 4.0686 0.00000
395 4.1789 0.00000
396 4.2099 0.00000
397 4.2950 0.00000
398 4.3305 0.00000
399 4.3633 0.00000
400 4.4707 0.00000
401 4.4987 0.00000
402 4.7139 0.00000
403 4.9137 0.00000
404 5.2761 0.00000
405 5.2834 0.00000
406 5.3771 0.00000
407 5.4381 0.00000
408 5.4743 0.00000
409 5.5476 0.00000
410 5.5661 0.00000
411 5.6393 0.00000
412 5.6691 0.00000
413 5.7131 0.00000
414 5.7371 0.00000
415 5.7855 0.00000
416 5.8398 0.00000
417 5.9412 0.00000
418 5.9731 0.00000
419 6.0301 0.00000
420 6.0570 0.00000
421 6.1472 0.00000
422 6.1671 0.00000
423 6.1988 0.00000
424 6.2142 0.00000
425 6.2214 0.00000
426 6.2368 0.00000
427 6.2921 0.00000
428 6.3007 0.00000
429 6.3384 0.00000
430 6.4114 0.00000
431 6.4583 0.00000
432 6.6317 0.00000
433 6.6897 0.00000
434 6.7367 0.00000
435 6.7935 0.00000
436 6.8463 0.00000
437 6.9036 0.00000
438 6.9472 0.00000
439 6.9761 0.00000
440 7.0031 0.00000
441 7.0228 0.00000
442 7.0608 0.00000
443 7.0821 0.00000
444 7.1284 0.00000
445 7.1579 0.00000
446 7.1839 0.00000
447 7.2230 0.00000
448 7.3544 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2523 1.00000
2 -21.8537 1.00000
3 -21.3500 1.00000
4 -20.5118 1.00000
5 -11.2130 1.00000
6 -9.3430 1.00000
7 -9.0810 1.00000
8 -8.6579 1.00000
9 -8.3714 1.00000
10 -8.0483 1.00000
11 -8.0460 1.00000
12 -7.9797 1.00000
13 -7.5914 1.00000
14 -7.4855 1.00000
15 -7.3545 1.00000
16 -7.3358 1.00000
17 -7.1583 1.00000
18 -7.1569 1.00000
19 -7.0307 1.00000
20 -6.8688 1.00000
21 -6.8278 1.00000
22 -6.8253 1.00000
23 -6.8140 1.00000
24 -6.8113 1.00000
25 -6.6430 1.00000
26 -6.6403 1.00000
27 -6.5865 1.00000
28 -6.4856 1.00000
29 -6.4836 1.00000
30 -6.4515 1.00000
31 -6.4199 1.00000
32 -6.4171 1.00000
33 -6.3220 1.00000
34 -6.3148 1.00000
35 -6.2875 1.00000
36 -6.2115 1.00000
37 -6.2008 1.00000
38 -6.1974 1.00000
39 -6.1507 1.00000
40 -6.0916 1.00000
41 -6.0816 1.00000
42 -6.0698 1.00000
43 -6.0550 1.00000
44 -6.0463 1.00000
45 -5.9468 1.00000
46 -5.9415 1.00000
47 -5.9201 1.00000
48 -5.8735 1.00000
49 -5.8395 1.00000
50 -5.8355 1.00000
51 -5.7735 1.00000
52 -5.7706 1.00000
53 -5.7470 1.00000
54 -5.7424 1.00000
55 -5.7238 1.00000
56 -5.7174 1.00000
57 -5.7005 1.00000
58 -5.6875 1.00000
59 -5.6827 1.00000
60 -5.6791 1.00000
61 -5.6702 1.00000
62 -5.6676 1.00000
63 -5.6630 1.00000
64 -5.6556 1.00000
65 -5.5894 1.00000
66 -5.5819 1.00000
67 -5.5124 1.00000
68 -5.5094 1.00000
69 -5.4470 1.00000
70 -5.4206 1.00000
71 -5.4145 1.00000
72 -5.3419 1.00000
73 -5.3333 1.00000
74 -5.3227 1.00000
75 -5.3192 1.00000
76 -5.2555 1.00000
77 -5.2535 1.00000
78 -5.1351 1.00000
79 -5.1334 1.00000
80 -5.0296 1.00000
81 -5.0183 1.00000
82 -4.9573 1.00000
83 -4.9543 1.00000
84 -4.9252 1.00000
85 -4.9133 1.00000
86 -4.9019 1.00000
87 -4.8582 1.00000
88 -4.8116 1.00000
89 -4.7990 1.00000
90 -4.7815 1.00000
91 -4.7738 1.00000
92 -4.7415 1.00000
93 -4.7358 1.00000
94 -4.7211 1.00000
95 -4.7074 1.00000
96 -4.7010 1.00000
97 -4.6866 1.00000
98 -4.6178 1.00000
99 -4.6127 1.00000
100 -4.5710 1.00000
101 -4.5533 1.00000
102 -4.5274 1.00000
103 -4.5059 1.00000
104 -4.4914 1.00000
105 -4.4731 1.00000
106 -4.4701 1.00000
107 -4.4524 1.00000
108 -4.4288 1.00000
109 -4.3676 1.00000
110 -4.3525 1.00000
111 -4.3500 1.00000
112 -4.3188 1.00000
113 -4.3077 1.00000
114 -4.2880 1.00000
115 -4.2473 1.00000
116 -4.2333 1.00000
117 -4.2290 1.00000
118 -4.1847 1.00000
119 -4.0995 1.00000
120 -4.0956 1.00000
121 -4.0837 1.00000
122 -4.0530 1.00000
123 -4.0452 1.00000
124 -4.0235 1.00000
125 -3.9857 1.00000
126 -3.9699 1.00000
127 -3.9054 1.00000
128 -3.8948 1.00000
129 -3.8901 1.00000
130 -3.8758 1.00000
131 -3.8540 1.00000
132 -3.8448 1.00000
133 -3.7923 1.00000
134 -3.7873 1.00000
135 -3.7816 1.00000
136 -3.7786 1.00000
137 -3.7680 1.00000
138 -3.7401 1.00000
139 -3.7188 1.00000
140 -3.7073 1.00000
141 -3.6913 1.00000
142 -3.6783 1.00000
143 -3.6629 1.00000
144 -3.6548 1.00000
145 -3.6241 1.00000
146 -3.6009 1.00000
147 -3.5816 1.00000
148 -3.5037 1.00000
149 -3.4922 1.00000
150 -3.4868 1.00000
151 -3.4796 1.00000
152 -3.4737 1.00000
153 -3.4651 1.00000
154 -3.4444 1.00000
155 -3.4163 1.00000
156 -3.3947 1.00000
157 -3.3821 1.00000
158 -3.3645 1.00000
159 -3.3541 1.00000
160 -3.3416 1.00000
161 -3.3293 1.00000
162 -3.3154 1.00000
163 -3.2914 1.00000
164 -3.2807 1.00000
165 -3.2748 1.00000
166 -3.2673 1.00000
167 -3.2619 1.00000
168 -3.2353 1.00000
169 -3.2253 1.00000
170 -3.2111 1.00000
171 -3.1968 1.00000
172 -3.1824 1.00000
173 -3.1547 1.00000
174 -3.1495 1.00000
175 -3.1262 1.00000
176 -3.1161 1.00000
177 -3.1111 1.00000
178 -3.1044 1.00000
179 -3.0967 1.00000
180 -3.0872 1.00000
181 -3.0700 1.00000
182 -3.0594 1.00000
183 -3.0488 1.00000
184 -3.0003 1.00000
185 -2.9902 1.00000
186 -2.9811 1.00000
187 -2.9669 1.00000
188 -2.9526 1.00000
189 -2.9500 1.00000
190 -2.9312 1.00000
191 -2.9230 1.00000
192 -2.9148 1.00000
193 -2.9104 1.00000
194 -2.9038 1.00000
195 -2.8969 1.00000
196 -2.8857 1.00000
197 -2.8763 1.00000
198 -2.8717 1.00000
199 -2.8252 1.00000
200 -2.8066 1.00000
201 -2.7860 1.00000
202 -2.7077 1.00000
203 -2.7023 1.00000
204 -2.6915 1.00000
205 -2.6248 1.00000
206 -2.6209 1.00000
207 -2.6049 1.00000
208 -2.5988 1.00000
209 -2.5610 1.00000
210 -2.5449 1.00000
211 -2.4963 1.00000
212 -2.4927 1.00000
213 -2.4853 1.00000
214 -2.4608 1.00000
215 -2.4236 1.00000
216 -2.3328 1.00000
217 -2.3195 1.00000
218 -2.3173 1.00000
219 -2.3106 1.00000
220 -2.3084 1.00000
221 -2.2667 1.00000
222 -2.1626 1.00000
223 -2.1615 1.00000
224 -2.1537 1.00000
225 -2.1497 1.00000
226 -2.1447 1.00000
227 -2.1425 1.00000
228 -2.1377 1.00000
229 -2.1326 1.00000
230 -2.1132 1.00000
231 -2.1069 1.00000
232 -2.0903 1.00000
233 -2.0736 1.00000
234 -2.0446 1.00000
235 -2.0400 1.00000
236 -2.0259 1.00000
237 -2.0157 1.00000
238 -1.9496 1.00000
239 -1.9448 1.00000
240 -1.9330 1.00000
241 -1.9308 1.00000
242 -1.8883 1.00000
243 -1.8740 1.00000
244 -1.8226 1.00000
245 -1.7879 1.00000
246 -1.7669 1.00000
247 -1.7375 1.00000
248 -1.7302 1.00000
249 -1.7001 1.00000
250 -1.6794 1.00000
251 -1.6704 1.00000
252 -1.6606 1.00000
253 -1.5861 1.00000
254 -1.5762 1.00000
255 -1.5548 1.00000
256 -1.5476 1.00000
257 -1.4851 1.00000
258 -1.4807 1.00000
259 -1.3955 1.00000
260 -1.3850 1.00000
261 -1.3755 1.00000
262 -1.3572 1.00000
263 -1.3418 1.00000
264 -1.3379 1.00000
265 -1.3166 1.00000
266 -1.2875 1.00000
267 -1.2803 1.00000
268 -1.2035 1.00000
269 -1.1941 1.00000
270 -1.1687 1.00000
271 -1.1663 1.00000
272 -1.1528 1.00000
273 -1.1498 1.00000
274 -1.1177 1.00000
275 -1.1130 1.00000
276 -1.0928 1.00000
277 -1.0855 1.00000
278 -1.0830 1.00000
279 -1.0730 1.00000
280 -1.0695 1.00000
281 -1.0427 1.00000
282 -1.0373 1.00000
283 -1.0145 1.00000
284 -1.0061 1.00000
285 -0.9769 1.00000
286 -0.9606 1.00000
287 -0.9535 1.00000
288 -0.9214 1.00000
289 -0.9026 1.00000
290 -0.8787 1.00000
291 -0.8711 1.00000
292 -0.8288 1.00000
293 -0.8175 1.00000
294 -0.8128 1.00000
295 -0.8069 1.00000
296 -0.7970 1.00000
297 -0.7767 1.00000
298 -0.6615 1.00000
299 -0.6477 1.00000
300 -0.6134 1.00000
301 -0.6004 1.00000
302 -0.5913 1.00000
303 -0.5743 1.00000
304 -0.5490 1.00000
305 -0.5414 1.00000
306 -0.5181 1.00000
307 -0.4872 1.00000
308 -0.4754 1.00000
309 -0.4568 1.00000
310 -0.4160 1.00000
311 -0.4103 1.00000
312 -0.3989 1.00000
313 -0.3890 1.00000
314 -0.3582 1.00000
315 -0.3426 1.00000
316 -0.3368 1.00000
317 -0.3034 1.00000
318 -0.2904 1.00000
319 -0.2861 1.00000
320 -0.2621 1.00000
321 -0.2297 1.00000
322 -0.2230 1.00000
323 -0.1950 1.00000
324 -0.1889 1.00000
325 -0.1669 1.00000
326 -0.1648 1.00000
327 -0.1556 1.00000
328 -0.1462 1.00001
329 -0.1404 1.00003
330 -0.1139 1.00049
331 -0.1066 1.00098
332 -0.1013 1.00157
333 -0.0983 1.00201
334 -0.0833 1.00629
335 -0.0757 1.01028
336 -0.0499 1.03163
337 0.0106 0.66043
338 0.0281 0.37048
339 0.0358 0.25061
340 0.0420 0.16838
341 0.0861 -0.03433
342 0.0877 -0.03349
343 0.0967 -0.02637
344 0.1022 -0.02136
345 0.1044 -0.01936
346 0.1136 -0.01202
347 0.1356 -0.00263
348 0.1372 -0.00231
349 0.2058 -0.00000
350 0.2671 -0.00000
351 0.2779 -0.00000
352 0.2957 -0.00000
353 0.3270 -0.00000
354 0.3315 -0.00000
355 0.3548 -0.00000
356 0.3664 -0.00000
357 0.3693 -0.00000
358 0.5607 -0.00000
359 0.6765 -0.00000
360 0.6952 -0.00000
361 0.6993 -0.00000
362 0.8091 -0.00000
363 0.8286 -0.00000
364 0.8780 -0.00000
365 0.8949 -0.00000
366 0.9610 -0.00000
367 1.5035 0.00000
368 1.6348 0.00000
369 1.6360 0.00000
370 1.7114 0.00000
371 1.8048 0.00000
372 1.9130 0.00000
373 1.9458 0.00000
374 2.0042 0.00000
375 2.0047 0.00000
376 2.1159 0.00000
377 2.1767 0.00000
378 2.3283 0.00000
379 2.3380 0.00000
380 2.5102 0.00000
381 2.5190 0.00000
382 2.9706 0.00000
383 2.9919 0.00000
384 3.0175 0.00000
385 3.0499 0.00000
386 3.1970 0.00000
387 3.2963 0.00000
388 3.5492 0.00000
389 3.5527 0.00000
390 3.5753 0.00000
391 3.6010 0.00000
392 3.9974 0.00000
393 4.0252 0.00000
394 4.0696 0.00000
395 4.1842 0.00000
396 4.2041 0.00000
397 4.2926 0.00000
398 4.3321 0.00000
399 4.3471 0.00000
400 4.4832 0.00000
401 4.4989 0.00000
402 4.7621 0.00000
403 4.9972 0.00000
404 5.2310 0.00000
405 5.2798 0.00000
406 5.2850 0.00000
407 5.3619 0.00000
408 5.4378 0.00000
409 5.4918 0.00000
410 5.5668 0.00000
411 5.6107 0.00000
412 5.6673 0.00000
413 5.7061 0.00000
414 5.7392 0.00000
415 5.8277 0.00000
416 5.9292 0.00000
417 5.9656 0.00000
418 5.9795 0.00000
419 6.0298 0.00000
420 6.1420 0.00000
421 6.1575 0.00000
422 6.1805 0.00000
423 6.2155 0.00000
424 6.2212 0.00000
425 6.2349 0.00000
426 6.2561 0.00000
427 6.2751 0.00000
428 6.3198 0.00000
429 6.3329 0.00000
430 6.3899 0.00000
431 6.4439 0.00000
432 6.6040 0.00000
433 6.6884 0.00000
434 6.7674 0.00000
435 6.8249 0.00000
436 6.8699 0.00000
437 6.9315 0.00000
438 6.9450 0.00000
439 6.9806 0.00000
440 6.9950 0.00000
441 7.0209 0.00000
442 7.0399 0.00000
443 7.0528 0.00000
444 7.1168 0.00000
445 7.1633 0.00000
446 7.1749 0.00000
447 7.2149 0.00000
448 7.3115 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2523 1.00000
2 -21.8538 1.00000
3 -21.3499 1.00000
4 -20.5119 1.00000
5 -11.2130 1.00000
6 -9.3434 1.00000
7 -9.0809 1.00000
8 -8.6579 1.00000
9 -8.3707 1.00000
10 -8.0483 1.00000
11 -8.0473 1.00000
12 -7.9791 1.00000
13 -7.5917 1.00000
14 -7.4859 1.00000
15 -7.3573 1.00000
16 -7.3297 1.00000
17 -7.1580 1.00000
18 -7.1564 1.00000
19 -7.0311 1.00000
20 -6.8675 1.00000
21 -6.8286 1.00000
22 -6.8240 1.00000
23 -6.8197 1.00000
24 -6.8146 1.00000
25 -6.6441 1.00000
26 -6.6413 1.00000
27 -6.5857 1.00000
28 -6.4866 1.00000
29 -6.4829 1.00000
30 -6.4467 1.00000
31 -6.4190 1.00000
32 -6.4171 1.00000
33 -6.3276 1.00000
34 -6.3150 1.00000
35 -6.2855 1.00000
36 -6.2179 1.00000
37 -6.2028 1.00000
38 -6.1941 1.00000
39 -6.1337 1.00000
40 -6.0921 1.00000
41 -6.0860 1.00000
42 -6.0667 1.00000
43 -6.0534 1.00000
44 -6.0379 1.00000
45 -5.9474 1.00000
46 -5.9424 1.00000
47 -5.9265 1.00000
48 -5.8884 1.00000
49 -5.8418 1.00000
50 -5.8335 1.00000
51 -5.7705 1.00000
52 -5.7681 1.00000
53 -5.7443 1.00000
54 -5.7407 1.00000
55 -5.7220 1.00000
56 -5.7138 1.00000
57 -5.7016 1.00000
58 -5.6932 1.00000
59 -5.6828 1.00000
60 -5.6784 1.00000
61 -5.6716 1.00000
62 -5.6664 1.00000
63 -5.6635 1.00000
64 -5.6598 1.00000
65 -5.5869 1.00000
66 -5.5767 1.00000
67 -5.5138 1.00000
68 -5.5089 1.00000
69 -5.4486 1.00000
70 -5.4204 1.00000
71 -5.4158 1.00000
72 -5.3383 1.00000
73 -5.3351 1.00000
74 -5.3223 1.00000
75 -5.3186 1.00000
76 -5.2549 1.00000
77 -5.2541 1.00000
78 -5.1342 1.00000
79 -5.1306 1.00000
80 -5.0292 1.00000
81 -5.0162 1.00000
82 -4.9789 1.00000
83 -4.9635 1.00000
84 -4.9247 1.00000
85 -4.9029 1.00000
86 -4.8997 1.00000
87 -4.8582 1.00000
88 -4.8122 1.00000
89 -4.7964 1.00000
90 -4.7885 1.00000
91 -4.7616 1.00000
92 -4.7482 1.00000
93 -4.7329 1.00000
94 -4.7252 1.00000
95 -4.7093 1.00000
96 -4.6935 1.00000
97 -4.6759 1.00000
98 -4.6294 1.00000
99 -4.6074 1.00000
100 -4.5750 1.00000
101 -4.5472 1.00000
102 -4.5084 1.00000
103 -4.5045 1.00000
104 -4.4995 1.00000
105 -4.4754 1.00000
106 -4.4694 1.00000
107 -4.4387 1.00000
108 -4.4292 1.00000
109 -4.3940 1.00000
110 -4.3536 1.00000
111 -4.3464 1.00000
112 -4.3187 1.00000
113 -4.3101 1.00000
114 -4.2837 1.00000
115 -4.2583 1.00000
116 -4.2326 1.00000
117 -4.2201 1.00000
118 -4.1859 1.00000
119 -4.1001 1.00000
120 -4.0962 1.00000
121 -4.0853 1.00000
122 -4.0555 1.00000
123 -4.0446 1.00000
124 -4.0273 1.00000
125 -3.9832 1.00000
126 -3.9691 1.00000
127 -3.9054 1.00000
128 -3.8945 1.00000
129 -3.8880 1.00000
130 -3.8835 1.00000
131 -3.8548 1.00000
132 -3.8390 1.00000
133 -3.8050 1.00000
134 -3.7911 1.00000
135 -3.7820 1.00000
136 -3.7714 1.00000
137 -3.7620 1.00000
138 -3.7329 1.00000
139 -3.7155 1.00000
140 -3.7095 1.00000
141 -3.6966 1.00000
142 -3.6814 1.00000
143 -3.6627 1.00000
144 -3.6575 1.00000
145 -3.6290 1.00000
146 -3.6111 1.00000
147 -3.5817 1.00000
148 -3.5042 1.00000
149 -3.4903 1.00000
150 -3.4840 1.00000
151 -3.4790 1.00000
152 -3.4710 1.00000
153 -3.4646 1.00000
154 -3.4443 1.00000
155 -3.4116 1.00000
156 -3.3950 1.00000
157 -3.3837 1.00000
158 -3.3635 1.00000
159 -3.3550 1.00000
160 -3.3457 1.00000
161 -3.3311 1.00000
162 -3.3089 1.00000
163 -3.2928 1.00000
164 -3.2825 1.00000
165 -3.2779 1.00000
166 -3.2689 1.00000
167 -3.2632 1.00000
168 -3.2367 1.00000
169 -3.2272 1.00000
170 -3.2102 1.00000
171 -3.2058 1.00000
172 -3.1808 1.00000
173 -3.1547 1.00000
174 -3.1423 1.00000
175 -3.1355 1.00000
176 -3.1207 1.00000
177 -3.1151 1.00000
178 -3.1023 1.00000
179 -3.0917 1.00000
180 -3.0774 1.00000
181 -3.0733 1.00000
182 -3.0550 1.00000
183 -3.0340 1.00000
184 -3.0017 1.00000
185 -2.9902 1.00000
186 -2.9836 1.00000
187 -2.9651 1.00000
188 -2.9522 1.00000
189 -2.9488 1.00000
190 -2.9342 1.00000
191 -2.9236 1.00000
192 -2.9132 1.00000
193 -2.9110 1.00000
194 -2.8995 1.00000
195 -2.8927 1.00000
196 -2.8863 1.00000
197 -2.8793 1.00000
198 -2.8672 1.00000
199 -2.8155 1.00000
200 -2.8049 1.00000
201 -2.7794 1.00000
202 -2.7130 1.00000
203 -2.7063 1.00000
204 -2.6728 1.00000
205 -2.6226 1.00000
206 -2.6166 1.00000
207 -2.6047 1.00000
208 -2.5957 1.00000
209 -2.5746 1.00000
210 -2.5481 1.00000
211 -2.5012 1.00000
212 -2.4962 1.00000
213 -2.4857 1.00000
214 -2.4604 1.00000
215 -2.4443 1.00000
216 -2.3340 1.00000
217 -2.3245 1.00000
218 -2.3194 1.00000
219 -2.3170 1.00000
220 -2.2802 1.00000
221 -2.2682 1.00000
222 -2.1631 1.00000
223 -2.1596 1.00000
224 -2.1516 1.00000
225 -2.1494 1.00000
226 -2.1456 1.00000
227 -2.1396 1.00000
228 -2.1340 1.00000
229 -2.1326 1.00000
230 -2.1198 1.00000
231 -2.1023 1.00000
232 -2.0842 1.00000
233 -2.0741 1.00000
234 -2.0476 1.00000
235 -2.0404 1.00000
236 -2.0278 1.00000
237 -2.0203 1.00000
238 -1.9538 1.00000
239 -1.9479 1.00000
240 -1.9266 1.00000
241 -1.9134 1.00000
242 -1.8898 1.00000
243 -1.8712 1.00000
244 -1.8527 1.00000
245 -1.7849 1.00000
246 -1.7657 1.00000
247 -1.7319 1.00000
248 -1.7264 1.00000
249 -1.6979 1.00000
250 -1.6804 1.00000
251 -1.6767 1.00000
252 -1.6675 1.00000
253 -1.5860 1.00000
254 -1.5753 1.00000
255 -1.5515 1.00000
256 -1.5433 1.00000
257 -1.4841 1.00000
258 -1.4801 1.00000
259 -1.4019 1.00000
260 -1.3812 1.00000
261 -1.3756 1.00000
262 -1.3551 1.00000
263 -1.3483 1.00000
264 -1.3352 1.00000
265 -1.3224 1.00000
266 -1.2900 1.00000
267 -1.2683 1.00000
268 -1.2043 1.00000
269 -1.1856 1.00000
270 -1.1731 1.00000
271 -1.1674 1.00000
272 -1.1623 1.00000
273 -1.1484 1.00000
274 -1.1133 1.00000
275 -1.1101 1.00000
276 -1.0908 1.00000
277 -1.0840 1.00000
278 -1.0795 1.00000
279 -1.0697 1.00000
280 -1.0646 1.00000
281 -1.0412 1.00000
282 -1.0380 1.00000
283 -1.0129 1.00000
284 -1.0056 1.00000
285 -0.9719 1.00000
286 -0.9680 1.00000
287 -0.9491 1.00000
288 -0.9299 1.00000
289 -0.9143 1.00000
290 -0.8779 1.00000
291 -0.8753 1.00000
292 -0.8249 1.00000
293 -0.8159 1.00000
294 -0.8129 1.00000
295 -0.8089 1.00000
296 -0.7935 1.00000
297 -0.7666 1.00000
298 -0.6542 1.00000
299 -0.6426 1.00000
300 -0.6334 1.00000
301 -0.6043 1.00000
302 -0.5932 1.00000
303 -0.5802 1.00000
304 -0.5453 1.00000
305 -0.5389 1.00000
306 -0.5219 1.00000
307 -0.4856 1.00000
308 -0.4734 1.00000
309 -0.4534 1.00000
310 -0.4164 1.00000
311 -0.4108 1.00000
312 -0.4048 1.00000
313 -0.3868 1.00000
314 -0.3569 1.00000
315 -0.3462 1.00000
316 -0.3442 1.00000
317 -0.3004 1.00000
318 -0.2903 1.00000
319 -0.2882 1.00000
320 -0.2630 1.00000
321 -0.2353 1.00000
322 -0.2188 1.00000
323 -0.1912 1.00000
324 -0.1834 1.00000
325 -0.1728 1.00000
326 -0.1665 1.00000
327 -0.1536 1.00001
328 -0.1486 1.00001
329 -0.1431 1.00002
330 -0.1137 1.00050
331 -0.1062 1.00101
332 -0.0999 1.00176
333 -0.0971 1.00222
334 -0.0917 1.00341
335 -0.0733 1.01184
336 -0.0580 1.02461
337 0.0120 0.63897
338 0.0275 0.37955
339 0.0363 0.24424
340 0.0422 0.16558
341 0.0885 -0.03300
342 0.0959 -0.02712
343 0.1015 -0.02197
344 0.1031 -0.02054
345 0.1070 -0.01712
346 0.1103 -0.01443
347 0.1366 -0.00244
348 0.1372 -0.00232
349 0.2081 -0.00000
350 0.2761 -0.00000
351 0.2943 -0.00000
352 0.2987 -0.00000
353 0.3188 -0.00000
354 0.3226 -0.00000
355 0.3543 -0.00000
356 0.3612 -0.00000
357 0.3696 -0.00000
358 0.5544 -0.00000
359 0.6818 -0.00000
360 0.6970 -0.00000
361 0.6977 -0.00000
362 0.8085 -0.00000
363 0.8280 -0.00000
364 0.8809 -0.00000
365 0.8847 -0.00000
366 0.9547 -0.00000
367 1.5036 0.00000
368 1.6349 0.00000
369 1.6406 0.00000
370 1.7027 0.00000
371 1.8133 0.00000
372 1.9157 0.00000
373 1.9422 0.00000
374 2.0030 0.00000
375 2.0062 0.00000
376 2.1132 0.00000
377 2.1806 0.00000
378 2.3268 0.00000
379 2.3367 0.00000
380 2.5107 0.00000
381 2.5204 0.00000
382 2.9743 0.00000
383 3.0021 0.00000
384 3.0201 0.00000
385 3.0423 0.00000
386 3.1892 0.00000
387 3.3117 0.00000
388 3.5505 0.00000
389 3.5533 0.00000
390 3.5685 0.00000
391 3.6119 0.00000
392 4.0029 0.00000
393 4.0346 0.00000
394 4.0555 0.00000
395 4.1498 0.00000
396 4.2266 0.00000
397 4.2968 0.00000
398 4.3192 0.00000
399 4.3463 0.00000
400 4.4825 0.00000
401 4.4979 0.00000
402 4.7574 0.00000
403 4.9656 0.00000
404 5.2542 0.00000
405 5.2751 0.00000
406 5.2841 0.00000
407 5.4020 0.00000
408 5.4558 0.00000
409 5.5043 0.00000
410 5.5672 0.00000
411 5.6216 0.00000
412 5.6609 0.00000
413 5.7203 0.00000
414 5.7387 0.00000
415 5.8430 0.00000
416 5.8969 0.00000
417 5.9450 0.00000
418 5.9832 0.00000
419 6.0482 0.00000
420 6.0774 0.00000
421 6.1646 0.00000
422 6.1837 0.00000
423 6.1960 0.00000
424 6.2180 0.00000
425 6.2246 0.00000
426 6.2392 0.00000
427 6.2592 0.00000
428 6.2988 0.00000
429 6.3271 0.00000
430 6.4216 0.00000
431 6.4490 0.00000
432 6.6212 0.00000
433 6.7100 0.00000
434 6.7505 0.00000
435 6.8028 0.00000
436 6.8664 0.00000
437 6.9108 0.00000
438 6.9628 0.00000
439 6.9722 0.00000
440 6.9902 0.00000
441 7.0139 0.00000
442 7.0282 0.00000
443 7.0862 0.00000
444 7.1256 0.00000
445 7.1637 0.00000
446 7.1893 0.00000
447 7.2500 0.00000
448 7.3218 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2524 1.00000
2 -21.8537 1.00000
3 -21.3500 1.00000
4 -20.5119 1.00000
5 -11.2130 1.00000
6 -9.0951 1.00000
7 -8.8762 1.00000
8 -8.8699 1.00000
9 -8.8637 1.00000
10 -8.3705 1.00000
11 -7.5953 1.00000
12 -7.5542 1.00000
13 -7.5345 1.00000
14 -7.5247 1.00000
15 -7.4689 1.00000
16 -7.3482 1.00000
17 -7.1779 1.00000
18 -7.1736 1.00000
19 -7.1721 1.00000
20 -6.7149 1.00000
21 -6.7127 1.00000
22 -6.7040 1.00000
23 -6.6957 1.00000
24 -6.6921 1.00000
25 -6.6900 1.00000
26 -6.4495 1.00000
27 -6.4259 1.00000
28 -6.4152 1.00000
29 -6.4002 1.00000
30 -6.3993 1.00000
31 -6.3934 1.00000
32 -6.3510 1.00000
33 -6.3431 1.00000
34 -6.3386 1.00000
35 -6.3364 1.00000
36 -6.3328 1.00000
37 -6.3302 1.00000
38 -6.2403 1.00000
39 -6.2036 1.00000
40 -6.1933 1.00000
41 -6.1906 1.00000
42 -6.1834 1.00000
43 -6.1800 1.00000
44 -6.1435 1.00000
45 -6.1392 1.00000
46 -6.1331 1.00000
47 -6.0603 1.00000
48 -5.8961 1.00000
49 -5.8932 1.00000
50 -5.8894 1.00000
51 -5.8883 1.00000
52 -5.8870 1.00000
53 -5.8806 1.00000
54 -5.7722 1.00000
55 -5.7662 1.00000
56 -5.7597 1.00000
57 -5.7128 1.00000
58 -5.6985 1.00000
59 -5.6942 1.00000
60 -5.6915 1.00000
61 -5.6862 1.00000
62 -5.6699 1.00000
63 -5.4156 1.00000
64 -5.4135 1.00000
65 -5.4033 1.00000
66 -5.3963 1.00000
67 -5.3923 1.00000
68 -5.3896 1.00000
69 -5.3866 1.00000
70 -5.3839 1.00000
71 -5.3756 1.00000
72 -5.3591 1.00000
73 -5.3491 1.00000
74 -5.3475 1.00000
75 -5.2606 1.00000
76 -5.2574 1.00000
77 -5.2500 1.00000
78 -5.2448 1.00000
79 -5.2420 1.00000
80 -5.2411 1.00000
81 -5.1435 1.00000
82 -5.1268 1.00000
83 -5.1174 1.00000
84 -4.9419 1.00000
85 -4.9216 1.00000
86 -4.9053 1.00000
87 -4.8507 1.00000
88 -4.8230 1.00000
89 -4.7816 1.00000
90 -4.7786 1.00000
91 -4.7731 1.00000
92 -4.7696 1.00000
93 -4.7667 1.00000
94 -4.7546 1.00000
95 -4.7479 1.00000
96 -4.7468 1.00000
97 -4.7377 1.00000
98 -4.7321 1.00000
99 -4.7028 1.00000
100 -4.6277 1.00000
101 -4.6264 1.00000
102 -4.6241 1.00000
103 -4.5307 1.00000
104 -4.4893 1.00000
105 -4.4377 1.00000
106 -4.4344 1.00000
107 -4.4249 1.00000
108 -4.4181 1.00000
109 -4.4127 1.00000
110 -4.4046 1.00000
111 -4.3558 1.00000
112 -4.2789 1.00000
113 -4.2749 1.00000
114 -4.2727 1.00000
115 -4.1645 1.00000
116 -4.1586 1.00000
117 -4.1336 1.00000
118 -4.0673 1.00000
119 -4.0631 1.00000
120 -4.0541 1.00000
121 -4.0518 1.00000
122 -4.0422 1.00000
123 -4.0401 1.00000
124 -4.0369 1.00000
125 -4.0344 1.00000
126 -4.0306 1.00000
127 -4.0278 1.00000
128 -4.0213 1.00000
129 -4.0049 1.00000
130 -3.9964 1.00000
131 -3.7855 1.00000
132 -3.7565 1.00000
133 -3.7471 1.00000
134 -3.7383 1.00000
135 -3.7243 1.00000
136 -3.7180 1.00000
137 -3.7165 1.00000
138 -3.7123 1.00000
139 -3.6812 1.00000
140 -3.6652 1.00000
141 -3.6534 1.00000
142 -3.5884 1.00000
143 -3.5816 1.00000
144 -3.5783 1.00000
145 -3.5721 1.00000
146 -3.5670 1.00000
147 -3.5587 1.00000
148 -3.5123 1.00000
149 -3.4899 1.00000
150 -3.4774 1.00000
151 -3.4717 1.00000
152 -3.4699 1.00000
153 -3.4663 1.00000
154 -3.4630 1.00000
155 -3.4545 1.00000
156 -3.4356 1.00000
157 -3.4171 1.00000
158 -3.4056 1.00000
159 -3.4034 1.00000
160 -3.3936 1.00000
161 -3.3875 1.00000
162 -3.3667 1.00000
163 -3.3431 1.00000
164 -3.3332 1.00000
165 -3.3237 1.00000
166 -3.2735 1.00000
167 -3.2660 1.00000
168 -3.2625 1.00000
169 -3.2115 1.00000
170 -3.1958 1.00000
171 -3.1923 1.00000
172 -3.1877 1.00000
173 -3.1810 1.00000
174 -3.1773 1.00000
175 -3.1720 1.00000
176 -3.1708 1.00000
177 -3.1673 1.00000
178 -3.1400 1.00000
179 -3.1356 1.00000
180 -3.1290 1.00000
181 -3.1024 1.00000
182 -3.0928 1.00000
183 -3.0867 1.00000
184 -3.0806 1.00000
185 -3.0582 1.00000
186 -3.0419 1.00000
187 -3.0353 1.00000
188 -3.0239 1.00000
189 -3.0053 1.00000
190 -3.0003 1.00000
191 -2.9491 1.00000
192 -2.9308 1.00000
193 -2.9094 1.00000
194 -2.8630 1.00000
195 -2.8582 1.00000
196 -2.8559 1.00000
197 -2.8461 1.00000
198 -2.8245 1.00000
199 -2.7547 1.00000
200 -2.7433 1.00000
201 -2.7383 1.00000
202 -2.7311 1.00000
203 -2.7072 1.00000
204 -2.6916 1.00000
205 -2.6721 1.00000
206 -2.6194 1.00000
207 -2.5904 1.00000
208 -2.5845 1.00000
209 -2.5618 1.00000
210 -2.5551 1.00000
211 -2.4658 1.00000
212 -2.4491 1.00000
213 -2.4359 1.00000
214 -2.1931 1.00000
215 -2.1908 1.00000
216 -2.1820 1.00000
217 -2.1145 1.00000
218 -2.1061 1.00000
219 -2.1034 1.00000
220 -2.0997 1.00000
221 -2.0948 1.00000
222 -2.0905 1.00000
223 -2.0716 1.00000
224 -2.0608 1.00000
225 -2.0541 1.00000
226 -2.0208 1.00000
227 -2.0063 1.00000
228 -1.9984 1.00000
229 -1.9900 1.00000
230 -1.9618 1.00000
231 -1.9599 1.00000
232 -1.9479 1.00000
233 -1.9453 1.00000
234 -1.9414 1.00000
235 -1.9377 1.00000
236 -1.9144 1.00000
237 -1.9054 1.00000
238 -1.8999 1.00000
239 -1.8440 1.00000
240 -1.8320 1.00000
241 -1.8235 1.00000
242 -1.8160 1.00000
243 -1.8033 1.00000
244 -1.8018 1.00000
245 -1.7927 1.00000
246 -1.7623 1.00000
247 -1.7095 1.00000
248 -1.6856 1.00000
249 -1.6821 1.00000
250 -1.6776 1.00000
251 -1.6717 1.00000
252 -1.6550 1.00000
253 -1.6498 1.00000
254 -1.6446 1.00000
255 -1.6335 1.00000
256 -1.6224 1.00000
257 -1.5953 1.00000
258 -1.5848 1.00000
259 -1.5800 1.00000
260 -1.5621 1.00000
261 -1.5409 1.00000
262 -1.3592 1.00000
263 -1.3310 1.00000
264 -1.2853 1.00000
265 -1.2403 1.00000
266 -1.2312 1.00000
267 -1.2232 1.00000
268 -1.1834 1.00000
269 -1.1787 1.00000
270 -1.1729 1.00000
271 -1.1684 1.00000
272 -1.1545 1.00000
273 -1.1459 1.00000
274 -1.0735 1.00000
275 -1.0667 1.00000
276 -1.0450 1.00000
277 -0.9722 1.00000
278 -0.9643 1.00000
279 -0.9617 1.00000
280 -0.9581 1.00000
281 -0.9552 1.00000
282 -0.9518 1.00000
283 -0.9397 1.00000
284 -0.9223 1.00000
285 -0.9032 1.00000
286 -0.8452 1.00000
287 -0.8283 1.00000
288 -0.8119 1.00000
289 -0.8060 1.00000
290 -0.8022 1.00000
291 -0.7993 1.00000
292 -0.7925 1.00000
293 -0.7892 1.00000
294 -0.7855 1.00000
295 -0.7791 1.00000
296 -0.7689 1.00000
297 -0.7593 1.00000
298 -0.7553 1.00000
299 -0.7488 1.00000
300 -0.7405 1.00000
301 -0.6986 1.00000
302 -0.6642 1.00000
303 -0.6227 1.00000
304 -0.5872 1.00000
305 -0.5095 1.00000
306 -0.5049 1.00000
307 -0.4985 1.00000
308 -0.4910 1.00000
309 -0.4856 1.00000
310 -0.4676 1.00000
311 -0.3920 1.00000
312 -0.3876 1.00000
313 -0.3825 1.00000
314 -0.3183 1.00000
315 -0.3119 1.00000
316 -0.3097 1.00000
317 -0.3086 1.00000
318 -0.2939 1.00000
319 -0.2889 1.00000
320 -0.2767 1.00000
321 -0.2745 1.00000
322 -0.2580 1.00000
323 -0.2207 1.00000
324 -0.2117 1.00000
325 -0.2092 1.00000
326 -0.2066 1.00000
327 -0.2016 1.00000
328 -0.1894 1.00000
329 -0.1697 1.00000
330 -0.1636 1.00000
331 -0.1580 1.00000
332 -0.1521 1.00001
333 -0.1478 1.00001
334 -0.1463 1.00001
335 -0.1438 1.00002
336 -0.1407 1.00003
337 -0.1342 1.00006
338 -0.1279 1.00011
339 -0.1204 1.00026
340 -0.1065 1.00099
341 -0.1006 1.00166
342 -0.0861 1.00516
343 -0.0285 1.02239
344 0.1315 -0.00363
345 0.1345 -0.00288
346 0.1390 -0.00199
347 0.1421 -0.00153
348 0.1468 -0.00101
349 0.1593 -0.00030
350 0.1847 -0.00002
351 0.1935 -0.00001
352 0.1963 -0.00000
353 0.2151 -0.00000
354 0.4676 -0.00000
355 0.4714 -0.00000
356 0.4830 -0.00000
357 0.4843 -0.00000
358 0.4884 -0.00000
359 0.4925 -0.00000
360 0.6982 -0.00000
361 0.7040 -0.00000
362 0.7109 -0.00000
363 0.7141 -0.00000
364 0.7185 -0.00000
365 0.7197 -0.00000
366 0.8195 -0.00000
367 0.8501 -0.00000
368 0.8767 -0.00000
369 1.2282 -0.00000
370 1.2473 -0.00000
371 1.3486 -0.00000
372 1.7272 0.00000
373 1.7470 0.00000
374 1.7531 0.00000
375 1.7593 0.00000
376 1.8058 0.00000
377 1.8665 0.00000
378 2.7583 0.00000
379 2.7766 0.00000
380 2.8273 0.00000
381 2.9072 0.00000
382 2.9481 0.00000
383 3.0213 0.00000
384 3.3212 0.00000
385 3.3237 0.00000
386 3.3312 0.00000
387 3.7905 0.00000
388 3.8022 0.00000
389 3.8071 0.00000
390 3.9683 0.00000
391 4.0168 0.00000
392 4.0334 0.00000
393 4.0390 0.00000
394 4.0701 0.00000
395 4.1264 0.00000
396 4.1680 0.00000
397 4.2595 0.00000
398 4.2726 0.00000
399 4.2925 0.00000
400 4.6677 0.00000
401 4.6738 0.00000
402 4.6895 0.00000
403 4.7983 0.00000
404 4.9076 0.00000
405 4.9224 0.00000
406 4.9707 0.00000
407 4.9770 0.00000
408 5.1702 0.00000
409 5.3542 0.00000
410 5.4546 0.00000
411 5.5388 0.00000
412 5.6233 0.00000
413 5.7169 0.00000
414 5.7893 0.00000
415 5.8080 0.00000
416 5.8665 0.00000
417 5.9939 0.00000
418 6.0881 0.00000
419 6.1036 0.00000
420 6.1224 0.00000
421 6.1363 0.00000
422 6.1668 0.00000
423 6.2091 0.00000
424 6.2512 0.00000
425 6.2876 0.00000
426 6.3290 0.00000
427 6.4268 0.00000
428 6.5482 0.00000
429 6.5698 0.00000
430 6.6121 0.00000
431 6.6371 0.00000
432 6.6533 0.00000
433 6.6748 0.00000
434 6.6980 0.00000
435 6.7564 0.00000
436 6.8307 0.00000
437 6.8496 0.00000
438 6.8789 0.00000
439 6.9297 0.00000
440 7.1221 0.00000
441 7.1392 0.00000
442 7.1827 0.00000
443 7.2318 0.00000
444 7.2444 0.00000
445 7.2828 0.00000
446 7.3226 0.00000
447 7.4996 0.00000
448 7.5495 0.00000
Fermi energy: 0.0202955557
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2528 1.00000
2 -21.8541 1.00000
3 -21.3501 1.00000
4 -20.5119 1.00000
5 -11.2139 1.00000
6 -9.5849 1.00000
7 -9.0820 1.00000
8 -8.3724 1.00000
9 -8.2180 1.00000
10 -7.7489 1.00000
11 -7.7470 1.00000
12 -7.7467 1.00000
13 -7.7398 1.00000
14 -7.7360 1.00000
15 -7.7355 1.00000
16 -7.5911 1.00000
17 -7.4842 1.00000
18 -7.3484 1.00000
19 -7.1102 1.00000
20 -7.0571 1.00000
21 -6.8149 1.00000
22 -6.8141 1.00000
23 -6.8111 1.00000
24 -6.6753 1.00000
25 -6.6713 1.00000
26 -6.6697 1.00000
27 -6.6667 1.00000
28 -6.6621 1.00000
29 -6.6525 1.00000
30 -6.6497 1.00000
31 -6.6458 1.00000
32 -6.6444 1.00000
33 -6.2317 1.00000
34 -6.2085 1.00000
35 -6.2060 1.00000
36 -6.1230 1.00000
37 -5.9188 1.00000
38 -5.9149 1.00000
39 -5.9099 1.00000
40 -5.9065 1.00000
41 -5.9021 1.00000
42 -5.9003 1.00000
43 -5.8980 1.00000
44 -5.8961 1.00000
45 -5.8949 1.00000
46 -5.8928 1.00000
47 -5.8907 1.00000
48 -5.8881 1.00000
49 -5.8850 1.00000
50 -5.8847 1.00000
51 -5.8705 1.00000
52 -5.8059 1.00000
53 -5.7989 1.00000
54 -5.7893 1.00000
55 -5.7432 1.00000
56 -5.7398 1.00000
57 -5.7376 1.00000
58 -5.7353 1.00000
59 -5.7328 1.00000
60 -5.7243 1.00000
61 -5.5623 1.00000
62 -5.5481 1.00000
63 -5.5445 1.00000
64 -5.5429 1.00000
65 -5.5371 1.00000
66 -5.5345 1.00000
67 -5.4259 1.00000
68 -5.4188 1.00000
69 -5.4158 1.00000
70 -5.4140 1.00000
71 -5.4120 1.00000
72 -5.4100 1.00000
73 -5.0824 1.00000
74 -5.0754 1.00000
75 -5.0696 1.00000
76 -5.0683 1.00000
77 -5.0668 1.00000
78 -5.0654 1.00000
79 -5.0017 1.00000
80 -4.9789 1.00000
81 -4.9715 1.00000
82 -4.9575 1.00000
83 -4.9190 1.00000
84 -4.9119 1.00000
85 -4.9043 1.00000
86 -4.9019 1.00000
87 -4.8988 1.00000
88 -4.8735 1.00000
89 -4.8687 1.00000
90 -4.8658 1.00000
91 -4.8623 1.00000
92 -4.8600 1.00000
93 -4.8568 1.00000
94 -4.7924 1.00000
95 -4.7079 1.00000
96 -4.6072 1.00000
97 -4.4698 1.00000
98 -4.4577 1.00000
99 -4.4532 1.00000
100 -4.4522 1.00000
101 -4.4460 1.00000
102 -4.4237 1.00000
103 -4.4075 1.00000
104 -4.4032 1.00000
105 -4.4021 1.00000
106 -4.3964 1.00000
107 -4.3939 1.00000
108 -4.3933 1.00000
109 -4.3908 1.00000
110 -4.3884 1.00000
111 -4.3875 1.00000
112 -4.3853 1.00000
113 -4.3788 1.00000
114 -4.3060 1.00000
115 -4.2657 1.00000
116 -4.2614 1.00000
117 -4.2590 1.00000
118 -4.2567 1.00000
119 -4.2524 1.00000
120 -4.2266 1.00000
121 -4.0399 1.00000
122 -4.0038 1.00000
123 -3.9803 1.00000
124 -3.9699 1.00000
125 -3.9683 1.00000
126 -3.9615 1.00000
127 -3.9582 1.00000
128 -3.9538 1.00000
129 -3.9523 1.00000
130 -3.9248 1.00000
131 -3.8822 1.00000
132 -3.8808 1.00000
133 -3.8776 1.00000
134 -3.8384 1.00000
135 -3.8224 1.00000
136 -3.8163 1.00000
137 -3.8134 1.00000
138 -3.8040 1.00000
139 -3.8009 1.00000
140 -3.7971 1.00000
141 -3.6821 1.00000
142 -3.6695 1.00000
143 -3.6663 1.00000
144 -3.6638 1.00000
145 -3.6600 1.00000
146 -3.6545 1.00000
147 -3.6475 1.00000
148 -3.6453 1.00000
149 -3.6403 1.00000
150 -3.5355 1.00000
151 -3.5344 1.00000
152 -3.4426 1.00000
153 -3.4360 1.00000
154 -3.4349 1.00000
155 -3.4317 1.00000
156 -3.4240 1.00000
157 -3.4206 1.00000
158 -3.3596 1.00000
159 -3.3429 1.00000
160 -3.3392 1.00000
161 -3.3335 1.00000
162 -3.2295 1.00000
163 -3.1819 1.00000
164 -3.1817 1.00000
165 -3.1790 1.00000
166 -3.1764 1.00000
167 -3.1695 1.00000
168 -3.1654 1.00000
169 -3.0829 1.00000
170 -3.0789 1.00000
171 -3.0774 1.00000
172 -3.0715 1.00000
173 -3.0629 1.00000
174 -3.0611 1.00000
175 -3.0484 1.00000
176 -3.0194 1.00000
177 -3.0174 1.00000
178 -3.0066 1.00000
179 -2.9983 1.00000
180 -2.9913 1.00000
181 -2.9862 1.00000
182 -2.9843 1.00000
183 -2.9819 1.00000
184 -2.9800 1.00000
185 -2.9763 1.00000
186 -2.9726 1.00000
187 -2.9699 1.00000
188 -2.9678 1.00000
189 -2.9646 1.00000
190 -2.9639 1.00000
191 -2.9605 1.00000
192 -2.9578 1.00000
193 -2.9506 1.00000
194 -2.9500 1.00000
195 -2.9423 1.00000
196 -2.9111 1.00000
197 -2.8510 1.00000
198 -2.8420 1.00000
199 -2.8387 1.00000
200 -2.8346 1.00000
201 -2.8315 1.00000
202 -2.8135 1.00000
203 -2.7962 1.00000
204 -2.7855 1.00000
205 -2.7726 1.00000
206 -2.7686 1.00000
207 -2.7614 1.00000
208 -2.7185 1.00000
209 -2.7026 1.00000
210 -2.6886 1.00000
211 -2.6819 1.00000
212 -2.6762 1.00000
213 -2.6645 1.00000
214 -2.6565 1.00000
215 -2.6510 1.00000
216 -2.6436 1.00000
217 -2.4616 1.00000
218 -2.3569 1.00000
219 -2.2824 1.00000
220 -2.2784 1.00000
221 -2.2704 1.00000
222 -2.2672 1.00000
223 -2.2645 1.00000
224 -2.2624 1.00000
225 -2.2142 1.00000
226 -2.2108 1.00000
227 -2.2057 1.00000
228 -2.2034 1.00000
229 -2.1987 1.00000
230 -2.1970 1.00000
231 -2.1511 1.00000
232 -2.1498 1.00000
233 -2.1439 1.00000
234 -2.0906 1.00000
235 -2.0765 1.00000
236 -2.0569 1.00000
237 -2.0074 1.00000
238 -2.0046 1.00000
239 -2.0015 1.00000
240 -1.9959 1.00000
241 -1.9926 1.00000
242 -1.9863 1.00000
243 -1.9227 1.00000
244 -1.9134 1.00000
245 -1.9107 1.00000
246 -1.9062 1.00000
247 -1.8409 1.00000
248 -1.7929 1.00000
249 -1.6400 1.00000
250 -1.6267 1.00000
251 -1.6144 1.00000
252 -1.6081 1.00000
253 -1.6069 1.00000
254 -1.6011 1.00000
255 -1.5623 1.00000
256 -1.5569 1.00000
257 -1.5459 1.00000
258 -1.5346 1.00000
259 -1.5275 1.00000
260 -1.5235 1.00000
261 -1.5230 1.00000
262 -1.5179 1.00000
263 -1.4972 1.00000
264 -1.4937 1.00000
265 -1.4909 1.00000
266 -1.4898 1.00000
267 -1.4827 1.00000
268 -1.4760 1.00000
269 -1.3323 1.00000
270 -1.3232 1.00000
271 -1.3186 1.00000
272 -1.3126 1.00000
273 -1.3057 1.00000
274 -1.3017 1.00000
275 -1.2769 1.00000
276 -1.2575 1.00000
277 -1.2523 1.00000
278 -1.2481 1.00000
279 -1.2353 1.00000
280 -1.2088 1.00000
281 -1.2034 1.00000
282 -1.1995 1.00000
283 -1.1971 1.00000
284 -1.1919 1.00000
285 -1.1683 1.00000
286 -1.1643 1.00000
287 -1.0853 1.00000
288 -1.0617 1.00000
289 -1.0457 1.00000
290 -1.0395 1.00000
291 -1.0362 1.00000
292 -1.0288 1.00000
293 -1.0275 1.00000
294 -1.0137 1.00000
295 -0.9263 1.00000
296 -0.9232 1.00000
297 -0.9227 1.00000
298 -0.7467 1.00000
299 -0.7414 1.00000
300 -0.6979 1.00000
301 -0.5288 1.00000
302 -0.5268 1.00000
303 -0.5154 1.00000
304 -0.5131 1.00000
305 -0.5100 1.00000
306 -0.5082 1.00000
307 -0.4517 1.00000
308 -0.4494 1.00000
309 -0.3909 1.00000
310 -0.3311 1.00000
311 -0.3174 1.00000
312 -0.3126 1.00000
313 -0.3073 1.00000
314 -0.2812 1.00000
315 -0.2621 1.00000
316 -0.2005 1.00000
317 -0.1795 1.00000
318 -0.1566 1.00000
319 -0.1121 1.00058
320 -0.1104 1.00068
321 -0.1088 1.00080
322 -0.0022 0.84134
323 0.0012 0.79882
324 0.0497 0.08581
325 0.0501 0.08166
326 0.0516 0.06834
327 0.0565 0.03201
328 0.0586 0.01907
329 0.0620 0.00181
330 0.0663 -0.01470
331 0.0670 -0.01685
332 0.0696 -0.02360
333 0.0760 -0.03324
334 0.0786 -0.03489
335 0.0889 -0.03274
336 0.1204 -0.00796
337 0.1213 -0.00750
338 0.1222 -0.00708
339 0.2007 -0.00000
340 0.2591 -0.00000
341 0.2745 -0.00000
342 0.2817 -0.00000
343 0.2879 -0.00000
344 0.2965 -0.00000
345 0.3001 -0.00000
346 0.3023 -0.00000
347 0.3164 -0.00000
348 0.3185 -0.00000
349 0.3201 -0.00000
350 0.3252 -0.00000
351 0.3274 -0.00000
352 0.3286 -0.00000
353 0.3650 -0.00000
354 0.4301 -0.00000
355 0.6004 -0.00000
356 0.6016 -0.00000
357 0.6057 -0.00000
358 0.6329 -0.00000
359 0.6336 -0.00000
360 0.6343 -0.00000
361 0.7154 -0.00000
362 0.9646 -0.00000
363 0.9744 -0.00000
364 1.0049 -0.00000
365 2.0850 0.00000
366 2.0867 0.00000
367 2.0875 0.00000
368 2.0884 0.00000
369 2.0903 0.00000
370 2.0923 0.00000
371 2.3320 0.00000
372 2.3659 0.00000
373 2.3801 0.00000
374 2.3900 0.00000
375 2.4024 0.00000
376 2.4084 0.00000
377 2.4308 0.00000
378 2.4553 0.00000
379 2.5465 0.00000
380 2.6107 0.00000
381 2.6228 0.00000
382 2.6260 0.00000
383 2.6273 0.00000
384 2.6533 0.00000
385 2.6769 0.00000
386 2.7539 0.00000
387 2.7620 0.00000
388 2.7718 0.00000
389 3.0963 0.00000
390 3.1040 0.00000
391 3.1114 0.00000
392 3.6975 0.00000
393 3.7191 0.00000
394 3.7307 0.00000
395 3.7393 0.00000
396 3.7723 0.00000
397 3.8191 0.00000
398 4.0333 0.00000
399 4.4904 0.00000
400 4.5899 0.00000
401 4.6023 0.00000
402 4.6408 0.00000
403 4.6859 0.00000
404 4.7107 0.00000
405 4.8250 0.00000
406 5.1017 0.00000
407 5.2250 0.00000
408 5.4541 0.00000
409 5.5630 0.00000
410 5.5771 0.00000
411 5.5958 0.00000
412 5.6025 0.00000
413 5.6380 0.00000
414 5.6671 0.00000
415 5.7026 0.00000
416 5.8040 0.00000
417 5.9525 0.00000
418 5.9891 0.00000
419 6.0302 0.00000
420 6.0695 0.00000
421 6.1179 0.00000
422 6.1234 0.00000
423 6.1482 0.00000
424 6.1850 0.00000
425 6.2122 0.00000
426 6.2421 0.00000
427 6.4638 0.00000
428 6.5290 0.00000
429 6.5606 0.00000
430 6.5765 0.00000
431 6.6190 0.00000
432 6.6394 0.00000
433 6.6612 0.00000
434 6.7008 0.00000
435 6.7057 0.00000
436 6.7552 0.00000
437 6.9197 0.00000
438 7.1229 0.00000
439 7.1585 0.00000
440 7.2194 0.00000
441 7.2740 0.00000
442 7.3281 0.00000
443 7.3434 0.00000
444 7.3837 0.00000
445 7.4169 0.00000
446 7.4430 0.00000
447 7.4913 0.00000
448 8.8711 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2527 1.00000
2 -21.8540 1.00000
3 -21.3500 1.00000
4 -20.5119 1.00000
5 -11.2138 1.00000
6 -9.3431 1.00000
7 -9.0810 1.00000
8 -8.6572 1.00000
9 -8.3718 1.00000
10 -8.0491 1.00000
11 -8.0459 1.00000
12 -7.9797 1.00000
13 -7.5925 1.00000
14 -7.4866 1.00000
15 -7.3521 1.00000
16 -7.3367 1.00000
17 -7.1584 1.00000
18 -7.1574 1.00000
19 -7.0293 1.00000
20 -6.8687 1.00000
21 -6.8273 1.00000
22 -6.8231 1.00000
23 -6.8186 1.00000
24 -6.8108 1.00000
25 -6.6439 1.00000
26 -6.6418 1.00000
27 -6.5863 1.00000
28 -6.4851 1.00000
29 -6.4832 1.00000
30 -6.4482 1.00000
31 -6.4199 1.00000
32 -6.4184 1.00000
33 -6.3314 1.00000
34 -6.3149 1.00000
35 -6.2874 1.00000
36 -6.2128 1.00000
37 -6.2033 1.00000
38 -6.1938 1.00000
39 -6.1345 1.00000
40 -6.0906 1.00000
41 -6.0820 1.00000
42 -6.0646 1.00000
43 -6.0551 1.00000
44 -6.0431 1.00000
45 -5.9454 1.00000
46 -5.9368 1.00000
47 -5.9287 1.00000
48 -5.8902 1.00000
49 -5.8443 1.00000
50 -5.8366 1.00000
51 -5.7720 1.00000
52 -5.7691 1.00000
53 -5.7463 1.00000
54 -5.7380 1.00000
55 -5.7205 1.00000
56 -5.7124 1.00000
57 -5.6999 1.00000
58 -5.6943 1.00000
59 -5.6855 1.00000
60 -5.6809 1.00000
61 -5.6757 1.00000
62 -5.6665 1.00000
63 -5.6616 1.00000
64 -5.6593 1.00000
65 -5.5854 1.00000
66 -5.5785 1.00000
67 -5.5129 1.00000
68 -5.5069 1.00000
69 -5.4495 1.00000
70 -5.4218 1.00000
71 -5.4108 1.00000
72 -5.3426 1.00000
73 -5.3313 1.00000
74 -5.3212 1.00000
75 -5.3190 1.00000
76 -5.2544 1.00000
77 -5.2533 1.00000
78 -5.1348 1.00000
79 -5.1298 1.00000
80 -5.0323 1.00000
81 -5.0186 1.00000
82 -4.9687 1.00000
83 -4.9546 1.00000
84 -4.9274 1.00000
85 -4.9127 1.00000
86 -4.8942 1.00000
87 -4.8447 1.00000
88 -4.8124 1.00000
89 -4.8017 1.00000
90 -4.7834 1.00000
91 -4.7778 1.00000
92 -4.7482 1.00000
93 -4.7342 1.00000
94 -4.7235 1.00000
95 -4.7116 1.00000
96 -4.6970 1.00000
97 -4.6723 1.00000
98 -4.6262 1.00000
99 -4.6107 1.00000
100 -4.5747 1.00000
101 -4.5533 1.00000
102 -4.5108 1.00000
103 -4.5058 1.00000
104 -4.4958 1.00000
105 -4.4746 1.00000
106 -4.4642 1.00000
107 -4.4408 1.00000
108 -4.4297 1.00000
109 -4.3966 1.00000
110 -4.3559 1.00000
111 -4.3464 1.00000
112 -4.3149 1.00000
113 -4.3038 1.00000
114 -4.2851 1.00000
115 -4.2614 1.00000
116 -4.2324 1.00000
117 -4.2234 1.00000
118 -4.1851 1.00000
119 -4.0993 1.00000
120 -4.0952 1.00000
121 -4.0787 1.00000
122 -4.0560 1.00000
123 -4.0509 1.00000
124 -4.0225 1.00000
125 -3.9835 1.00000
126 -3.9686 1.00000
127 -3.9054 1.00000
128 -3.8918 1.00000
129 -3.8897 1.00000
130 -3.8831 1.00000
131 -3.8640 1.00000
132 -3.8435 1.00000
133 -3.7964 1.00000
134 -3.7865 1.00000
135 -3.7818 1.00000
136 -3.7757 1.00000
137 -3.7670 1.00000
138 -3.7355 1.00000
139 -3.7179 1.00000
140 -3.7064 1.00000
141 -3.6871 1.00000
142 -3.6795 1.00000
143 -3.6634 1.00000
144 -3.6555 1.00000
145 -3.6239 1.00000
146 -3.6142 1.00000
147 -3.5826 1.00000
148 -3.5046 1.00000
149 -3.4931 1.00000
150 -3.4832 1.00000
151 -3.4768 1.00000
152 -3.4722 1.00000
153 -3.4649 1.00000
154 -3.4422 1.00000
155 -3.4218 1.00000
156 -3.3945 1.00000
157 -3.3833 1.00000
158 -3.3802 1.00000
159 -3.3541 1.00000
160 -3.3507 1.00000
161 -3.3294 1.00000
162 -3.3140 1.00000
163 -3.2890 1.00000
164 -3.2825 1.00000
165 -3.2702 1.00000
166 -3.2670 1.00000
167 -3.2597 1.00000
168 -3.2399 1.00000
169 -3.2235 1.00000
170 -3.2100 1.00000
171 -3.1975 1.00000
172 -3.1804 1.00000
173 -3.1603 1.00000
174 -3.1522 1.00000
175 -3.1365 1.00000
176 -3.1187 1.00000
177 -3.1100 1.00000
178 -3.1021 1.00000
179 -3.0932 1.00000
180 -3.0792 1.00000
181 -3.0718 1.00000
182 -3.0536 1.00000
183 -3.0383 1.00000
184 -3.0058 1.00000
185 -2.9885 1.00000
186 -2.9769 1.00000
187 -2.9640 1.00000
188 -2.9511 1.00000
189 -2.9468 1.00000
190 -2.9345 1.00000
191 -2.9218 1.00000
192 -2.9202 1.00000
193 -2.9133 1.00000
194 -2.9058 1.00000
195 -2.8974 1.00000
196 -2.8824 1.00000
197 -2.8787 1.00000
198 -2.8715 1.00000
199 -2.8206 1.00000
200 -2.8055 1.00000
201 -2.7687 1.00000
202 -2.7225 1.00000
203 -2.6975 1.00000
204 -2.6626 1.00000
205 -2.6284 1.00000
206 -2.6156 1.00000
207 -2.6077 1.00000
208 -2.5947 1.00000
209 -2.5744 1.00000
210 -2.5110 1.00000
211 -2.4947 1.00000
212 -2.4920 1.00000
213 -2.4846 1.00000
214 -2.4735 1.00000
215 -2.4547 1.00000
216 -2.3340 1.00000
217 -2.3250 1.00000
218 -2.3183 1.00000
219 -2.3088 1.00000
220 -2.2818 1.00000
221 -2.2599 1.00000
222 -2.1617 1.00000
223 -2.1592 1.00000
224 -2.1550 1.00000
225 -2.1492 1.00000
226 -2.1430 1.00000
227 -2.1410 1.00000
228 -2.1370 1.00000
229 -2.1235 1.00000
230 -2.1128 1.00000
231 -2.1085 1.00000
232 -2.0911 1.00000
233 -2.0741 1.00000
234 -2.0547 1.00000
235 -2.0397 1.00000
236 -2.0298 1.00000
237 -2.0200 1.00000
238 -1.9518 1.00000
239 -1.9426 1.00000
240 -1.9341 1.00000
241 -1.9240 1.00000
242 -1.8925 1.00000
243 -1.8776 1.00000
244 -1.8389 1.00000
245 -1.8051 1.00000
246 -1.7668 1.00000
247 -1.7413 1.00000
248 -1.7148 1.00000
249 -1.6981 1.00000
250 -1.6924 1.00000
251 -1.6728 1.00000
252 -1.6546 1.00000
253 -1.5868 1.00000
254 -1.5657 1.00000
255 -1.5575 1.00000
256 -1.5295 1.00000
257 -1.4872 1.00000
258 -1.4808 1.00000
259 -1.3996 1.00000
260 -1.3775 1.00000
261 -1.3718 1.00000
262 -1.3570 1.00000
263 -1.3445 1.00000
264 -1.3382 1.00000
265 -1.3245 1.00000
266 -1.2886 1.00000
267 -1.2793 1.00000
268 -1.2100 1.00000
269 -1.1909 1.00000
270 -1.1726 1.00000
271 -1.1689 1.00000
272 -1.1565 1.00000
273 -1.1511 1.00000
274 -1.1175 1.00000
275 -1.0985 1.00000
276 -1.0918 1.00000
277 -1.0856 1.00000
278 -1.0786 1.00000
279 -1.0744 1.00000
280 -1.0647 1.00000
281 -1.0424 1.00000
282 -1.0381 1.00000
283 -1.0070 1.00000
284 -0.9963 1.00000
285 -0.9830 1.00000
286 -0.9567 1.00000
287 -0.9473 1.00000
288 -0.9260 1.00000
289 -0.9100 1.00000
290 -0.8812 1.00000
291 -0.8713 1.00000
292 -0.8296 1.00000
293 -0.8153 1.00000
294 -0.8136 1.00000
295 -0.8099 1.00000
296 -0.8010 1.00000
297 -0.7593 1.00000
298 -0.6572 1.00000
299 -0.6493 1.00000
300 -0.6111 1.00000
301 -0.5990 1.00000
302 -0.5910 1.00000
303 -0.5853 1.00000
304 -0.5577 1.00000
305 -0.5396 1.00000
306 -0.5204 1.00000
307 -0.4822 1.00000
308 -0.4735 1.00000
309 -0.4556 1.00000
310 -0.4282 1.00000
311 -0.4100 1.00000
312 -0.4049 1.00000
313 -0.3890 1.00000
314 -0.3572 1.00000
315 -0.3448 1.00000
316 -0.3407 1.00000
317 -0.2995 1.00000
318 -0.2918 1.00000
319 -0.2868 1.00000
320 -0.2617 1.00000
321 -0.2340 1.00000
322 -0.2214 1.00000
323 -0.1919 1.00000
324 -0.1835 1.00000
325 -0.1690 1.00000
326 -0.1644 1.00000
327 -0.1572 1.00000
328 -0.1488 1.00001
329 -0.1407 1.00003
330 -0.1113 1.00063
331 -0.1085 1.00082
332 -0.1017 1.00150
333 -0.0951 1.00262
334 -0.0883 1.00442
335 -0.0816 1.00704
336 -0.0602 1.02264
337 0.0094 0.67986
338 0.0285 0.36352
339 0.0343 0.27333
340 0.0390 0.20695
341 0.0858 -0.03446
342 0.0885 -0.03302
343 0.0984 -0.02483
344 0.1036 -0.02005
345 0.1094 -0.01511
346 0.1130 -0.01243
347 0.1354 -0.00268
348 0.1368 -0.00240
349 0.2012 -0.00000
350 0.2532 -0.00000
351 0.2946 -0.00000
352 0.3083 -0.00000
353 0.3247 -0.00000
354 0.3296 -0.00000
355 0.3535 -0.00000
356 0.3594 -0.00000
357 0.3688 -0.00000
358 0.5689 -0.00000
359 0.6768 -0.00000
360 0.6955 -0.00000
361 0.6992 -0.00000
362 0.7916 -0.00000
363 0.8366 -0.00000
364 0.8744 -0.00000
365 0.8897 -0.00000
366 0.9636 -0.00000
367 1.5039 0.00000
368 1.6350 0.00000
369 1.6401 0.00000
370 1.7193 0.00000
371 1.7999 0.00000
372 1.8980 0.00000
373 1.9560 0.00000
374 2.0041 0.00000
375 2.0079 0.00000
376 2.0949 0.00000
377 2.1779 0.00000
378 2.3350 0.00000
379 2.3408 0.00000
380 2.5158 0.00000
381 2.5260 0.00000
382 2.9643 0.00000
383 2.9941 0.00000
384 3.0224 0.00000
385 3.0575 0.00000
386 3.2066 0.00000
387 3.2907 0.00000
388 3.5498 0.00000
389 3.5530 0.00000
390 3.5848 0.00000
391 3.6090 0.00000
392 3.9870 0.00000
393 4.0272 0.00000
394 4.0652 0.00000
395 4.1777 0.00000
396 4.2091 0.00000
397 4.2909 0.00000
398 4.3303 0.00000
399 4.3612 0.00000
400 4.4706 0.00000
401 4.4983 0.00000
402 4.6258 0.00000
403 4.8516 0.00000
404 5.2754 0.00000
405 5.2832 0.00000
406 5.3215 0.00000
407 5.4261 0.00000
408 5.4689 0.00000
409 5.5206 0.00000
410 5.5500 0.00000
411 5.6068 0.00000
412 5.6457 0.00000
413 5.6881 0.00000
414 5.7197 0.00000
415 5.7408 0.00000
416 5.7822 0.00000
417 5.9114 0.00000
418 5.9455 0.00000
419 5.9751 0.00000
420 6.0467 0.00000
421 6.1158 0.00000
422 6.1553 0.00000
423 6.1977 0.00000
424 6.2128 0.00000
425 6.2198 0.00000
426 6.2324 0.00000
427 6.2714 0.00000
428 6.2906 0.00000
429 6.3036 0.00000
430 6.3329 0.00000
431 6.3836 0.00000
432 6.5909 0.00000
433 6.6441 0.00000
434 6.7144 0.00000
435 6.7952 0.00000
436 6.8236 0.00000
437 6.8771 0.00000
438 6.9345 0.00000
439 6.9639 0.00000
440 6.9848 0.00000
441 7.0060 0.00000
442 7.0226 0.00000
443 7.0644 0.00000
444 7.1161 0.00000
445 7.1451 0.00000
446 7.1675 0.00000
447 7.2008 0.00000
448 7.2838 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2527 1.00000
2 -21.8541 1.00000
3 -21.3500 1.00000
4 -20.5118 1.00000
5 -11.2138 1.00000
6 -9.3430 1.00000
7 -9.0810 1.00000
8 -8.6579 1.00000
9 -8.3715 1.00000
10 -8.0483 1.00000
11 -8.0460 1.00000
12 -7.9797 1.00000
13 -7.5926 1.00000
14 -7.4858 1.00000
15 -7.3547 1.00000
16 -7.3359 1.00000
17 -7.1583 1.00000
18 -7.1569 1.00000
19 -7.0307 1.00000
20 -6.8688 1.00000
21 -6.8277 1.00000
22 -6.8253 1.00000
23 -6.8140 1.00000
24 -6.8113 1.00000
25 -6.6430 1.00000
26 -6.6403 1.00000
27 -6.5865 1.00000
28 -6.4856 1.00000
29 -6.4836 1.00000
30 -6.4515 1.00000
31 -6.4199 1.00000
32 -6.4171 1.00000
33 -6.3220 1.00000
34 -6.3148 1.00000
35 -6.2875 1.00000
36 -6.2115 1.00000
37 -6.2007 1.00000
38 -6.1973 1.00000
39 -6.1507 1.00000
40 -6.0915 1.00000
41 -6.0816 1.00000
42 -6.0698 1.00000
43 -6.0549 1.00000
44 -6.0463 1.00000
45 -5.9468 1.00000
46 -5.9414 1.00000
47 -5.9201 1.00000
48 -5.8735 1.00000
49 -5.8395 1.00000
50 -5.8355 1.00000
51 -5.7735 1.00000
52 -5.7706 1.00000
53 -5.7470 1.00000
54 -5.7423 1.00000
55 -5.7238 1.00000
56 -5.7174 1.00000
57 -5.7005 1.00000
58 -5.6875 1.00000
59 -5.6827 1.00000
60 -5.6791 1.00000
61 -5.6702 1.00000
62 -5.6676 1.00000
63 -5.6630 1.00000
64 -5.6556 1.00000
65 -5.5894 1.00000
66 -5.5819 1.00000
67 -5.5124 1.00000
68 -5.5094 1.00000
69 -5.4469 1.00000
70 -5.4206 1.00000
71 -5.4145 1.00000
72 -5.3419 1.00000
73 -5.3333 1.00000
74 -5.3227 1.00000
75 -5.3192 1.00000
76 -5.2555 1.00000
77 -5.2535 1.00000
78 -5.1351 1.00000
79 -5.1334 1.00000
80 -5.0296 1.00000
81 -5.0183 1.00000
82 -4.9573 1.00000
83 -4.9543 1.00000
84 -4.9252 1.00000
85 -4.9133 1.00000
86 -4.9019 1.00000
87 -4.8583 1.00000
88 -4.8116 1.00000
89 -4.7991 1.00000
90 -4.7816 1.00000
91 -4.7739 1.00000
92 -4.7416 1.00000
93 -4.7358 1.00000
94 -4.7213 1.00000
95 -4.7075 1.00000
96 -4.7013 1.00000
97 -4.6867 1.00000
98 -4.6178 1.00000
99 -4.6127 1.00000
100 -4.5710 1.00000
101 -4.5533 1.00000
102 -4.5274 1.00000
103 -4.5059 1.00000
104 -4.4914 1.00000
105 -4.4731 1.00000
106 -4.4701 1.00000
107 -4.4524 1.00000
108 -4.4288 1.00000
109 -4.3676 1.00000
110 -4.3525 1.00000
111 -4.3500 1.00000
112 -4.3188 1.00000
113 -4.3076 1.00000
114 -4.2880 1.00000
115 -4.2473 1.00000
116 -4.2333 1.00000
117 -4.2290 1.00000
118 -4.1847 1.00000
119 -4.0995 1.00000
120 -4.0956 1.00000
121 -4.0837 1.00000
122 -4.0530 1.00000
123 -4.0452 1.00000
124 -4.0236 1.00000
125 -3.9857 1.00000
126 -3.9699 1.00000
127 -3.9054 1.00000
128 -3.8948 1.00000
129 -3.8901 1.00000
130 -3.8758 1.00000
131 -3.8540 1.00000
132 -3.8448 1.00000
133 -3.7923 1.00000
134 -3.7873 1.00000
135 -3.7815 1.00000
136 -3.7786 1.00000
137 -3.7680 1.00000
138 -3.7401 1.00000
139 -3.7188 1.00000
140 -3.7073 1.00000
141 -3.6913 1.00000
142 -3.6782 1.00000
143 -3.6629 1.00000
144 -3.6548 1.00000
145 -3.6241 1.00000
146 -3.6009 1.00000
147 -3.5816 1.00000
148 -3.5037 1.00000
149 -3.4922 1.00000
150 -3.4868 1.00000
151 -3.4795 1.00000
152 -3.4737 1.00000
153 -3.4651 1.00000
154 -3.4444 1.00000
155 -3.4163 1.00000
156 -3.3947 1.00000
157 -3.3821 1.00000
158 -3.3645 1.00000
159 -3.3541 1.00000
160 -3.3416 1.00000
161 -3.3293 1.00000
162 -3.3154 1.00000
163 -3.2915 1.00000
164 -3.2808 1.00000
165 -3.2748 1.00000
166 -3.2673 1.00000
167 -3.2619 1.00000
168 -3.2353 1.00000
169 -3.2253 1.00000
170 -3.2111 1.00000
171 -3.1968 1.00000
172 -3.1825 1.00000
173 -3.1547 1.00000
174 -3.1495 1.00000
175 -3.1262 1.00000
176 -3.1161 1.00000
177 -3.1111 1.00000
178 -3.1044 1.00000
179 -3.0967 1.00000
180 -3.0872 1.00000
181 -3.0700 1.00000
182 -3.0594 1.00000
183 -3.0488 1.00000
184 -3.0003 1.00000
185 -2.9901 1.00000
186 -2.9810 1.00000
187 -2.9669 1.00000
188 -2.9526 1.00000
189 -2.9500 1.00000
190 -2.9312 1.00000
191 -2.9230 1.00000
192 -2.9147 1.00000
193 -2.9104 1.00000
194 -2.9038 1.00000
195 -2.8969 1.00000
196 -2.8856 1.00000
197 -2.8763 1.00000
198 -2.8716 1.00000
199 -2.8252 1.00000
200 -2.8065 1.00000
201 -2.7860 1.00000
202 -2.7077 1.00000
203 -2.7022 1.00000
204 -2.6915 1.00000
205 -2.6248 1.00000
206 -2.6209 1.00000
207 -2.6048 1.00000
208 -2.5988 1.00000
209 -2.5610 1.00000
210 -2.5449 1.00000
211 -2.4963 1.00000
212 -2.4927 1.00000
213 -2.4853 1.00000
214 -2.4608 1.00000
215 -2.4236 1.00000
216 -2.3327 1.00000
217 -2.3195 1.00000
218 -2.3173 1.00000
219 -2.3106 1.00000
220 -2.3084 1.00000
221 -2.2667 1.00000
222 -2.1625 1.00000
223 -2.1615 1.00000
224 -2.1537 1.00000
225 -2.1497 1.00000
226 -2.1447 1.00000
227 -2.1425 1.00000
228 -2.1377 1.00000
229 -2.1326 1.00000
230 -2.1132 1.00000
231 -2.1069 1.00000
232 -2.0903 1.00000
233 -2.0736 1.00000
234 -2.0446 1.00000
235 -2.0400 1.00000
236 -2.0259 1.00000
237 -2.0157 1.00000
238 -1.9496 1.00000
239 -1.9448 1.00000
240 -1.9330 1.00000
241 -1.9308 1.00000
242 -1.8883 1.00000
243 -1.8739 1.00000
244 -1.8225 1.00000
245 -1.7879 1.00000
246 -1.7669 1.00000
247 -1.7375 1.00000
248 -1.7302 1.00000
249 -1.7000 1.00000
250 -1.6794 1.00000
251 -1.6704 1.00000
252 -1.6605 1.00000
253 -1.5861 1.00000
254 -1.5762 1.00000
255 -1.5548 1.00000
256 -1.5476 1.00000
257 -1.4850 1.00000
258 -1.4807 1.00000
259 -1.3955 1.00000
260 -1.3850 1.00000
261 -1.3755 1.00000
262 -1.3572 1.00000
263 -1.3418 1.00000
264 -1.3378 1.00000
265 -1.3165 1.00000
266 -1.2875 1.00000
267 -1.2803 1.00000
268 -1.2035 1.00000
269 -1.1941 1.00000
270 -1.1687 1.00000
271 -1.1663 1.00000
272 -1.1528 1.00000
273 -1.1498 1.00000
274 -1.1177 1.00000
275 -1.1130 1.00000
276 -1.0928 1.00000
277 -1.0855 1.00000
278 -1.0829 1.00000
279 -1.0729 1.00000
280 -1.0695 1.00000
281 -1.0427 1.00000
282 -1.0373 1.00000
283 -1.0145 1.00000
284 -1.0061 1.00000
285 -0.9769 1.00000
286 -0.9606 1.00000
287 -0.9535 1.00000
288 -0.9214 1.00000
289 -0.9026 1.00000
290 -0.8786 1.00000
291 -0.8711 1.00000
292 -0.8288 1.00000
293 -0.8175 1.00000
294 -0.8128 1.00000
295 -0.8069 1.00000
296 -0.7970 1.00000
297 -0.7767 1.00000
298 -0.6615 1.00000
299 -0.6477 1.00000
300 -0.6134 1.00000
301 -0.6004 1.00000
302 -0.5913 1.00000
303 -0.5743 1.00000
304 -0.5490 1.00000
305 -0.5414 1.00000
306 -0.5181 1.00000
307 -0.4872 1.00000
308 -0.4754 1.00000
309 -0.4568 1.00000
310 -0.4160 1.00000
311 -0.4103 1.00000
312 -0.3989 1.00000
313 -0.3890 1.00000
314 -0.3582 1.00000
315 -0.3426 1.00000
316 -0.3368 1.00000
317 -0.3034 1.00000
318 -0.2904 1.00000
319 -0.2861 1.00000
320 -0.2621 1.00000
321 -0.2297 1.00000
322 -0.2230 1.00000
323 -0.1949 1.00000
324 -0.1889 1.00000
325 -0.1669 1.00000
326 -0.1648 1.00000
327 -0.1556 1.00000
328 -0.1462 1.00001
329 -0.1404 1.00003
330 -0.1139 1.00049
331 -0.1066 1.00098
332 -0.1013 1.00157
333 -0.0983 1.00202
334 -0.0833 1.00630
335 -0.0757 1.01029
336 -0.0499 1.03164
337 0.0106 0.66010
338 0.0281 0.37023
339 0.0359 0.25032
340 0.0420 0.16820
341 0.0861 -0.03432
342 0.0877 -0.03348
343 0.0967 -0.02636
344 0.1022 -0.02134
345 0.1044 -0.01935
346 0.1136 -0.01200
347 0.1356 -0.00263
348 0.1373 -0.00230
349 0.2038 -0.00000
350 0.2671 -0.00000
351 0.2778 -0.00000
352 0.2957 -0.00000
353 0.3270 -0.00000
354 0.3315 -0.00000
355 0.3548 -0.00000
356 0.3664 -0.00000
357 0.3694 -0.00000
358 0.5607 -0.00000
359 0.6765 -0.00000
360 0.6953 -0.00000
361 0.6993 -0.00000
362 0.8091 -0.00000
363 0.8286 -0.00000
364 0.8781 -0.00000
365 0.8949 -0.00000
366 0.9611 -0.00000
367 1.5035 0.00000
368 1.6348 0.00000
369 1.6360 0.00000
370 1.7114 0.00000
371 1.8048 0.00000
372 1.9130 0.00000
373 1.9458 0.00000
374 2.0042 0.00000
375 2.0047 0.00000
376 2.1160 0.00000
377 2.1767 0.00000
378 2.3283 0.00000
379 2.3380 0.00000
380 2.5103 0.00000
381 2.5190 0.00000
382 2.9706 0.00000
383 2.9919 0.00000
384 3.0175 0.00000
385 3.0499 0.00000
386 3.1969 0.00000
387 3.2963 0.00000
388 3.5492 0.00000
389 3.5527 0.00000
390 3.5753 0.00000
391 3.6010 0.00000
392 3.9971 0.00000
393 4.0248 0.00000
394 4.0643 0.00000
395 4.1822 0.00000
396 4.2026 0.00000
397 4.2900 0.00000
398 4.3318 0.00000
399 4.3464 0.00000
400 4.4831 0.00000
401 4.4988 0.00000
402 4.6592 0.00000
403 4.9591 0.00000
404 5.1587 0.00000
405 5.2794 0.00000
406 5.2848 0.00000
407 5.3176 0.00000
408 5.4296 0.00000
409 5.4879 0.00000
410 5.5283 0.00000
411 5.6017 0.00000
412 5.6417 0.00000
413 5.7017 0.00000
414 5.7332 0.00000
415 5.7843 0.00000
416 5.8673 0.00000
417 5.9423 0.00000
418 5.9591 0.00000
419 6.0149 0.00000
420 6.0979 0.00000
421 6.1510 0.00000
422 6.1730 0.00000
423 6.1907 0.00000
424 6.2154 0.00000
425 6.2210 0.00000
426 6.2314 0.00000
427 6.2474 0.00000
428 6.2772 0.00000
429 6.3117 0.00000
430 6.3369 0.00000
431 6.3589 0.00000
432 6.5750 0.00000
433 6.6589 0.00000
434 6.7262 0.00000
435 6.8015 0.00000
436 6.8452 0.00000
437 6.8949 0.00000
438 6.9348 0.00000
439 6.9728 0.00000
440 6.9891 0.00000
441 7.0118 0.00000
442 7.0344 0.00000
443 7.0432 0.00000
444 7.1022 0.00000
445 7.1334 0.00000
446 7.1593 0.00000
447 7.1835 0.00000
448 7.2720 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2527 1.00000
2 -21.8541 1.00000
3 -21.3499 1.00000
4 -20.5119 1.00000
5 -11.2138 1.00000
6 -9.3434 1.00000
7 -9.0810 1.00000
8 -8.6579 1.00000
9 -8.3708 1.00000
10 -8.0483 1.00000
11 -8.0473 1.00000
12 -7.9791 1.00000
13 -7.5928 1.00000
14 -7.4862 1.00000
15 -7.3574 1.00000
16 -7.3298 1.00000
17 -7.1580 1.00000
18 -7.1564 1.00000
19 -7.0311 1.00000
20 -6.8675 1.00000
21 -6.8286 1.00000
22 -6.8240 1.00000
23 -6.8197 1.00000
24 -6.8146 1.00000
25 -6.6441 1.00000
26 -6.6413 1.00000
27 -6.5857 1.00000
28 -6.4866 1.00000
29 -6.4828 1.00000
30 -6.4467 1.00000
31 -6.4190 1.00000
32 -6.4171 1.00000
33 -6.3276 1.00000
34 -6.3150 1.00000
35 -6.2855 1.00000
36 -6.2179 1.00000
37 -6.2028 1.00000
38 -6.1941 1.00000
39 -6.1337 1.00000
40 -6.0920 1.00000
41 -6.0860 1.00000
42 -6.0667 1.00000
43 -6.0534 1.00000
44 -6.0379 1.00000
45 -5.9474 1.00000
46 -5.9424 1.00000
47 -5.9265 1.00000
48 -5.8884 1.00000
49 -5.8418 1.00000
50 -5.8335 1.00000
51 -5.7705 1.00000
52 -5.7680 1.00000
53 -5.7443 1.00000
54 -5.7407 1.00000
55 -5.7220 1.00000
56 -5.7138 1.00000
57 -5.7016 1.00000
58 -5.6932 1.00000
59 -5.6828 1.00000
60 -5.6784 1.00000
61 -5.6716 1.00000
62 -5.6664 1.00000
63 -5.6635 1.00000
64 -5.6598 1.00000
65 -5.5869 1.00000
66 -5.5767 1.00000
67 -5.5137 1.00000
68 -5.5089 1.00000
69 -5.4486 1.00000
70 -5.4204 1.00000
71 -5.4158 1.00000
72 -5.3383 1.00000
73 -5.3351 1.00000
74 -5.3223 1.00000
75 -5.3186 1.00000
76 -5.2549 1.00000
77 -5.2540 1.00000
78 -5.1342 1.00000
79 -5.1306 1.00000
80 -5.0291 1.00000
81 -5.0162 1.00000
82 -4.9790 1.00000
83 -4.9635 1.00000
84 -4.9247 1.00000
85 -4.9029 1.00000
86 -4.8997 1.00000
87 -4.8583 1.00000
88 -4.8122 1.00000
89 -4.7964 1.00000
90 -4.7885 1.00000
91 -4.7617 1.00000
92 -4.7482 1.00000
93 -4.7331 1.00000
94 -4.7252 1.00000
95 -4.7093 1.00000
96 -4.6938 1.00000
97 -4.6759 1.00000
98 -4.6294 1.00000
99 -4.6073 1.00000
100 -4.5750 1.00000
101 -4.5472 1.00000
102 -4.5084 1.00000
103 -4.5045 1.00000
104 -4.4995 1.00000
105 -4.4754 1.00000
106 -4.4694 1.00000
107 -4.4387 1.00000
108 -4.4292 1.00000
109 -4.3940 1.00000
110 -4.3536 1.00000
111 -4.3464 1.00000
112 -4.3187 1.00000
113 -4.3101 1.00000
114 -4.2837 1.00000
115 -4.2583 1.00000
116 -4.2326 1.00000
117 -4.2201 1.00000
118 -4.1859 1.00000
119 -4.1001 1.00000
120 -4.0961 1.00000
121 -4.0853 1.00000
122 -4.0555 1.00000
123 -4.0446 1.00000
124 -4.0275 1.00000
125 -3.9832 1.00000
126 -3.9691 1.00000
127 -3.9054 1.00000
128 -3.8945 1.00000
129 -3.8880 1.00000
130 -3.8835 1.00000
131 -3.8547 1.00000
132 -3.8390 1.00000
133 -3.8050 1.00000
134 -3.7911 1.00000
135 -3.7820 1.00000
136 -3.7713 1.00000
137 -3.7619 1.00000
138 -3.7328 1.00000
139 -3.7154 1.00000
140 -3.7095 1.00000
141 -3.6966 1.00000
142 -3.6814 1.00000
143 -3.6627 1.00000
144 -3.6575 1.00000
145 -3.6290 1.00000
146 -3.6111 1.00000
147 -3.5817 1.00000
148 -3.5042 1.00000
149 -3.4903 1.00000
150 -3.4840 1.00000
151 -3.4790 1.00000
152 -3.4710 1.00000
153 -3.4646 1.00000
154 -3.4442 1.00000
155 -3.4116 1.00000
156 -3.3949 1.00000
157 -3.3837 1.00000
158 -3.3635 1.00000
159 -3.3550 1.00000
160 -3.3457 1.00000
161 -3.3311 1.00000
162 -3.3089 1.00000
163 -3.2928 1.00000
164 -3.2825 1.00000
165 -3.2779 1.00000
166 -3.2689 1.00000
167 -3.2632 1.00000
168 -3.2367 1.00000
169 -3.2272 1.00000
170 -3.2102 1.00000
171 -3.2059 1.00000
172 -3.1809 1.00000
173 -3.1547 1.00000
174 -3.1423 1.00000
175 -3.1355 1.00000
176 -3.1207 1.00000
177 -3.1151 1.00000
178 -3.1023 1.00000
179 -3.0917 1.00000
180 -3.0774 1.00000
181 -3.0733 1.00000
182 -3.0550 1.00000
183 -3.0340 1.00000
184 -3.0016 1.00000
185 -2.9902 1.00000
186 -2.9836 1.00000
187 -2.9651 1.00000
188 -2.9522 1.00000
189 -2.9488 1.00000
190 -2.9342 1.00000
191 -2.9236 1.00000
192 -2.9132 1.00000
193 -2.9110 1.00000
194 -2.8994 1.00000
195 -2.8927 1.00000
196 -2.8863 1.00000
197 -2.8793 1.00000
198 -2.8672 1.00000
199 -2.8155 1.00000
200 -2.8049 1.00000
201 -2.7794 1.00000
202 -2.7130 1.00000
203 -2.7063 1.00000
204 -2.6728 1.00000
205 -2.6226 1.00000
206 -2.6166 1.00000
207 -2.6046 1.00000
208 -2.5957 1.00000
209 -2.5746 1.00000
210 -2.5481 1.00000
211 -2.5012 1.00000
212 -2.4962 1.00000
213 -2.4857 1.00000
214 -2.4604 1.00000
215 -2.4442 1.00000
216 -2.3340 1.00000
217 -2.3245 1.00000
218 -2.3194 1.00000
219 -2.3169 1.00000
220 -2.2802 1.00000
221 -2.2682 1.00000
222 -2.1630 1.00000
223 -2.1596 1.00000
224 -2.1516 1.00000
225 -2.1494 1.00000
226 -2.1456 1.00000
227 -2.1396 1.00000
228 -2.1340 1.00000
229 -2.1326 1.00000
230 -2.1198 1.00000
231 -2.1023 1.00000
232 -2.0842 1.00000
233 -2.0741 1.00000
234 -2.0476 1.00000
235 -2.0404 1.00000
236 -2.0277 1.00000
237 -2.0202 1.00000
238 -1.9538 1.00000
239 -1.9479 1.00000
240 -1.9266 1.00000
241 -1.9134 1.00000
242 -1.8898 1.00000
243 -1.8712 1.00000
244 -1.8527 1.00000
245 -1.7849 1.00000
246 -1.7657 1.00000
247 -1.7319 1.00000
248 -1.7264 1.00000
249 -1.6979 1.00000
250 -1.6804 1.00000
251 -1.6767 1.00000
252 -1.6675 1.00000
253 -1.5859 1.00000
254 -1.5753 1.00000
255 -1.5515 1.00000
256 -1.5432 1.00000
257 -1.4841 1.00000
258 -1.4801 1.00000
259 -1.4019 1.00000
260 -1.3812 1.00000
261 -1.3756 1.00000
262 -1.3551 1.00000
263 -1.3483 1.00000
264 -1.3352 1.00000
265 -1.3224 1.00000
266 -1.2900 1.00000
267 -1.2683 1.00000
268 -1.2043 1.00000
269 -1.1856 1.00000
270 -1.1731 1.00000
271 -1.1674 1.00000
272 -1.1623 1.00000
273 -1.1483 1.00000
274 -1.1133 1.00000
275 -1.1101 1.00000
276 -1.0908 1.00000
277 -1.0840 1.00000
278 -1.0795 1.00000
279 -1.0696 1.00000
280 -1.0646 1.00000
281 -1.0412 1.00000
282 -1.0380 1.00000
283 -1.0129 1.00000
284 -1.0056 1.00000
285 -0.9719 1.00000
286 -0.9680 1.00000
287 -0.9491 1.00000
288 -0.9299 1.00000
289 -0.9143 1.00000
290 -0.8779 1.00000
291 -0.8753 1.00000
292 -0.8248 1.00000
293 -0.8159 1.00000
294 -0.8129 1.00000
295 -0.8089 1.00000
296 -0.7935 1.00000
297 -0.7666 1.00000
298 -0.6542 1.00000
299 -0.6426 1.00000
300 -0.6334 1.00000
301 -0.6043 1.00000
302 -0.5932 1.00000
303 -0.5802 1.00000
304 -0.5453 1.00000
305 -0.5389 1.00000
306 -0.5219 1.00000
307 -0.4856 1.00000
308 -0.4734 1.00000
309 -0.4533 1.00000
310 -0.4164 1.00000
311 -0.4107 1.00000
312 -0.4048 1.00000
313 -0.3867 1.00000
314 -0.3569 1.00000
315 -0.3461 1.00000
316 -0.3442 1.00000
317 -0.3004 1.00000
318 -0.2903 1.00000
319 -0.2882 1.00000
320 -0.2630 1.00000
321 -0.2353 1.00000
322 -0.2187 1.00000
323 -0.1912 1.00000
324 -0.1834 1.00000
325 -0.1728 1.00000
326 -0.1665 1.00000
327 -0.1536 1.00001
328 -0.1486 1.00001
329 -0.1431 1.00002
330 -0.1137 1.00050
331 -0.1062 1.00102
332 -0.0999 1.00177
333 -0.0971 1.00223
334 -0.0917 1.00342
335 -0.0733 1.01185
336 -0.0580 1.02462
337 0.0120 0.63862
338 0.0275 0.37930
339 0.0363 0.24394
340 0.0422 0.16540
341 0.0885 -0.03299
342 0.0959 -0.02710
343 0.1015 -0.02196
344 0.1031 -0.02052
345 0.1070 -0.01711
346 0.1103 -0.01442
347 0.1366 -0.00244
348 0.1372 -0.00232
349 0.2060 -0.00000
350 0.2761 -0.00000
351 0.2943 -0.00000
352 0.2987 -0.00000
353 0.3188 -0.00000
354 0.3227 -0.00000
355 0.3544 -0.00000
356 0.3612 -0.00000
357 0.3696 -0.00000
358 0.5544 -0.00000
359 0.6818 -0.00000
360 0.6970 -0.00000
361 0.6977 -0.00000
362 0.8085 -0.00000
363 0.8280 -0.00000
364 0.8809 -0.00000
365 0.8847 -0.00000
366 0.9547 -0.00000
367 1.5036 0.00000
368 1.6349 0.00000
369 1.6406 0.00000
370 1.7027 0.00000
371 1.8133 0.00000
372 1.9158 0.00000
373 1.9422 0.00000
374 2.0030 0.00000
375 2.0063 0.00000
376 2.1132 0.00000
377 2.1806 0.00000
378 2.3268 0.00000
379 2.3368 0.00000
380 2.5107 0.00000
381 2.5204 0.00000
382 2.9743 0.00000
383 3.0021 0.00000
384 3.0201 0.00000
385 3.0423 0.00000
386 3.1892 0.00000
387 3.3117 0.00000
388 3.5505 0.00000
389 3.5533 0.00000
390 3.5685 0.00000
391 3.6119 0.00000
392 4.0027 0.00000
393 4.0343 0.00000
394 4.0495 0.00000
395 4.1486 0.00000
396 4.2238 0.00000
397 4.2935 0.00000
398 4.3191 0.00000
399 4.3458 0.00000
400 4.4825 0.00000
401 4.4978 0.00000
402 4.6573 0.00000
403 4.9206 0.00000
404 5.2059 0.00000
405 5.2744 0.00000
406 5.2837 0.00000
407 5.3645 0.00000
408 5.4214 0.00000
409 5.4841 0.00000
410 5.5479 0.00000
411 5.6152 0.00000
412 5.6582 0.00000
413 5.7031 0.00000
414 5.7331 0.00000
415 5.7787 0.00000
416 5.8002 0.00000
417 5.9385 0.00000
418 5.9812 0.00000
419 6.0067 0.00000
420 6.0568 0.00000
421 6.1608 0.00000
422 6.1687 0.00000
423 6.1831 0.00000
424 6.2099 0.00000
425 6.2179 0.00000
426 6.2251 0.00000
427 6.2487 0.00000
428 6.2592 0.00000
429 6.3112 0.00000
430 6.3312 0.00000
431 6.3618 0.00000
432 6.6010 0.00000
433 6.6587 0.00000
434 6.7212 0.00000
435 6.7890 0.00000
436 6.8579 0.00000
437 6.8953 0.00000
438 6.9367 0.00000
439 6.9710 0.00000
440 6.9899 0.00000
441 7.0101 0.00000
442 7.0296 0.00000
443 7.0656 0.00000
444 7.1083 0.00000
445 7.1388 0.00000
446 7.1713 0.00000
447 7.2060 0.00000
448 7.3737 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2527 1.00000
2 -21.8541 1.00000
3 -21.3500 1.00000
4 -20.5119 1.00000
5 -11.2138 1.00000
6 -9.0952 1.00000
7 -8.8762 1.00000
8 -8.8699 1.00000
9 -8.8637 1.00000
10 -8.3706 1.00000
11 -7.5964 1.00000
12 -7.5543 1.00000
13 -7.5345 1.00000
14 -7.5248 1.00000
15 -7.4691 1.00000
16 -7.3485 1.00000
17 -7.1779 1.00000
18 -7.1735 1.00000
19 -7.1721 1.00000
20 -6.7149 1.00000
21 -6.7127 1.00000
22 -6.7040 1.00000
23 -6.6957 1.00000
24 -6.6920 1.00000
25 -6.6900 1.00000
26 -6.4495 1.00000
27 -6.4259 1.00000
28 -6.4152 1.00000
29 -6.4002 1.00000
30 -6.3993 1.00000
31 -6.3933 1.00000
32 -6.3510 1.00000
33 -6.3431 1.00000
34 -6.3386 1.00000
35 -6.3364 1.00000
36 -6.3328 1.00000
37 -6.3302 1.00000
38 -6.2403 1.00000
39 -6.2036 1.00000
40 -6.1933 1.00000
41 -6.1906 1.00000
42 -6.1834 1.00000
43 -6.1800 1.00000
44 -6.1435 1.00000
45 -6.1392 1.00000
46 -6.1331 1.00000
47 -6.0603 1.00000
48 -5.8961 1.00000
49 -5.8931 1.00000
50 -5.8894 1.00000
51 -5.8882 1.00000
52 -5.8870 1.00000
53 -5.8806 1.00000
54 -5.7722 1.00000
55 -5.7662 1.00000
56 -5.7597 1.00000
57 -5.7128 1.00000
58 -5.6985 1.00000
59 -5.6942 1.00000
60 -5.6915 1.00000
61 -5.6862 1.00000
62 -5.6699 1.00000
63 -5.4156 1.00000
64 -5.4135 1.00000
65 -5.4033 1.00000
66 -5.3963 1.00000
67 -5.3922 1.00000
68 -5.3895 1.00000
69 -5.3866 1.00000
70 -5.3839 1.00000
71 -5.3756 1.00000
72 -5.3591 1.00000
73 -5.3491 1.00000
74 -5.3475 1.00000
75 -5.2605 1.00000
76 -5.2574 1.00000
77 -5.2500 1.00000
78 -5.2448 1.00000
79 -5.2420 1.00000
80 -5.2411 1.00000
81 -5.1435 1.00000
82 -5.1268 1.00000
83 -5.1174 1.00000
84 -4.9419 1.00000
85 -4.9216 1.00000
86 -4.9053 1.00000
87 -4.8508 1.00000
88 -4.8231 1.00000
89 -4.7816 1.00000
90 -4.7786 1.00000
91 -4.7731 1.00000
92 -4.7696 1.00000
93 -4.7667 1.00000
94 -4.7546 1.00000
95 -4.7479 1.00000
96 -4.7468 1.00000
97 -4.7378 1.00000
98 -4.7321 1.00000
99 -4.7033 1.00000
100 -4.6277 1.00000
101 -4.6264 1.00000
102 -4.6241 1.00000
103 -4.5307 1.00000
104 -4.4893 1.00000
105 -4.4376 1.00000
106 -4.4344 1.00000
107 -4.4249 1.00000
108 -4.4181 1.00000
109 -4.4127 1.00000
110 -4.4046 1.00000
111 -4.3558 1.00000
112 -4.2789 1.00000
113 -4.2749 1.00000
114 -4.2727 1.00000
115 -4.1645 1.00000
116 -4.1586 1.00000
117 -4.1336 1.00000
118 -4.0673 1.00000
119 -4.0631 1.00000
120 -4.0541 1.00000
121 -4.0518 1.00000
122 -4.0422 1.00000
123 -4.0400 1.00000
124 -4.0369 1.00000
125 -4.0344 1.00000
126 -4.0306 1.00000
127 -4.0278 1.00000
128 -4.0213 1.00000
129 -4.0050 1.00000
130 -3.9964 1.00000
131 -3.7855 1.00000
132 -3.7565 1.00000
133 -3.7471 1.00000
134 -3.7383 1.00000
135 -3.7243 1.00000
136 -3.7180 1.00000
137 -3.7165 1.00000
138 -3.7123 1.00000
139 -3.6813 1.00000
140 -3.6652 1.00000
141 -3.6534 1.00000
142 -3.5884 1.00000
143 -3.5816 1.00000
144 -3.5782 1.00000
145 -3.5721 1.00000
146 -3.5670 1.00000
147 -3.5587 1.00000
148 -3.5123 1.00000
149 -3.4899 1.00000
150 -3.4774 1.00000
151 -3.4717 1.00000
152 -3.4699 1.00000
153 -3.4663 1.00000
154 -3.4630 1.00000
155 -3.4545 1.00000
156 -3.4356 1.00000
157 -3.4171 1.00000
158 -3.4056 1.00000
159 -3.4034 1.00000
160 -3.3936 1.00000
161 -3.3875 1.00000
162 -3.3667 1.00000
163 -3.3431 1.00000
164 -3.3332 1.00000
165 -3.3237 1.00000
166 -3.2735 1.00000
167 -3.2660 1.00000
168 -3.2625 1.00000
169 -3.2116 1.00000
170 -3.1958 1.00000
171 -3.1923 1.00000
172 -3.1877 1.00000
173 -3.1810 1.00000
174 -3.1773 1.00000
175 -3.1720 1.00000
176 -3.1707 1.00000
177 -3.1673 1.00000
178 -3.1400 1.00000
179 -3.1356 1.00000
180 -3.1290 1.00000
181 -3.1024 1.00000
182 -3.0928 1.00000
183 -3.0867 1.00000
184 -3.0806 1.00000
185 -3.0582 1.00000
186 -3.0419 1.00000
187 -3.0353 1.00000
188 -3.0239 1.00000
189 -3.0053 1.00000
190 -3.0003 1.00000
191 -2.9491 1.00000
192 -2.9308 1.00000
193 -2.9094 1.00000
194 -2.8630 1.00000
195 -2.8581 1.00000
196 -2.8559 1.00000
197 -2.8461 1.00000
198 -2.8245 1.00000
199 -2.7546 1.00000
200 -2.7432 1.00000
201 -2.7383 1.00000
202 -2.7311 1.00000
203 -2.7072 1.00000
204 -2.6916 1.00000
205 -2.6721 1.00000
206 -2.6194 1.00000
207 -2.5904 1.00000
208 -2.5845 1.00000
209 -2.5618 1.00000
210 -2.5551 1.00000
211 -2.4658 1.00000
212 -2.4491 1.00000
213 -2.4359 1.00000
214 -2.1931 1.00000
215 -2.1908 1.00000
216 -2.1820 1.00000
217 -2.1145 1.00000
218 -2.1061 1.00000
219 -2.1034 1.00000
220 -2.0997 1.00000
221 -2.0948 1.00000
222 -2.0905 1.00000
223 -2.0715 1.00000
224 -2.0608 1.00000
225 -2.0541 1.00000
226 -2.0208 1.00000
227 -2.0062 1.00000
228 -1.9984 1.00000
229 -1.9900 1.00000
230 -1.9617 1.00000
231 -1.9599 1.00000
232 -1.9479 1.00000
233 -1.9453 1.00000
234 -1.9414 1.00000
235 -1.9377 1.00000
236 -1.9144 1.00000
237 -1.9053 1.00000
238 -1.8999 1.00000
239 -1.8440 1.00000
240 -1.8320 1.00000
241 -1.8235 1.00000
242 -1.8160 1.00000
243 -1.8033 1.00000
244 -1.8018 1.00000
245 -1.7927 1.00000
246 -1.7623 1.00000
247 -1.7095 1.00000
248 -1.6856 1.00000
249 -1.6821 1.00000
250 -1.6776 1.00000
251 -1.6717 1.00000
252 -1.6550 1.00000
253 -1.6498 1.00000
254 -1.6445 1.00000
255 -1.6335 1.00000
256 -1.6224 1.00000
257 -1.5953 1.00000
258 -1.5848 1.00000
259 -1.5800 1.00000
260 -1.5620 1.00000
261 -1.5409 1.00000
262 -1.3592 1.00000
263 -1.3310 1.00000
264 -1.2853 1.00000
265 -1.2403 1.00000
266 -1.2312 1.00000
267 -1.2232 1.00000
268 -1.1834 1.00000
269 -1.1787 1.00000
270 -1.1729 1.00000
271 -1.1684 1.00000
272 -1.1545 1.00000
273 -1.1459 1.00000
274 -1.0735 1.00000
275 -1.0667 1.00000
276 -1.0450 1.00000
277 -0.9722 1.00000
278 -0.9643 1.00000
279 -0.9617 1.00000
280 -0.9581 1.00000
281 -0.9552 1.00000
282 -0.9518 1.00000
283 -0.9397 1.00000
284 -0.9223 1.00000
285 -0.9032 1.00000
286 -0.8452 1.00000
287 -0.8283 1.00000
288 -0.8119 1.00000
289 -0.8060 1.00000
290 -0.8021 1.00000
291 -0.7992 1.00000
292 -0.7925 1.00000
293 -0.7892 1.00000
294 -0.7855 1.00000
295 -0.7791 1.00000
296 -0.7689 1.00000
297 -0.7593 1.00000
298 -0.7553 1.00000
299 -0.7488 1.00000
300 -0.7405 1.00000
301 -0.6986 1.00000
302 -0.6642 1.00000
303 -0.6227 1.00000
304 -0.5872 1.00000
305 -0.5095 1.00000
306 -0.5049 1.00000
307 -0.4985 1.00000
308 -0.4910 1.00000
309 -0.4856 1.00000
310 -0.4676 1.00000
311 -0.3920 1.00000
312 -0.3876 1.00000
313 -0.3825 1.00000
314 -0.3183 1.00000
315 -0.3119 1.00000
316 -0.3097 1.00000
317 -0.3086 1.00000
318 -0.2939 1.00000
319 -0.2888 1.00000
320 -0.2767 1.00000
321 -0.2745 1.00000
322 -0.2580 1.00000
323 -0.2206 1.00000
324 -0.2117 1.00000
325 -0.2091 1.00000
326 -0.2066 1.00000
327 -0.2016 1.00000
328 -0.1893 1.00000
329 -0.1696 1.00000
330 -0.1635 1.00000
331 -0.1579 1.00000
332 -0.1521 1.00001
333 -0.1478 1.00001
334 -0.1462 1.00001
335 -0.1438 1.00002
336 -0.1407 1.00003
337 -0.1341 1.00006
338 -0.1279 1.00011
339 -0.1203 1.00026
340 -0.1064 1.00099
341 -0.1005 1.00167
342 -0.0861 1.00517
343 -0.0285 1.02244
344 0.1315 -0.00363
345 0.1345 -0.00288
346 0.1391 -0.00198
347 0.1421 -0.00153
348 0.1468 -0.00101
349 0.1593 -0.00030
350 0.1848 -0.00002
351 0.1935 -0.00001
352 0.1963 -0.00000
353 0.2132 -0.00000
354 0.4676 -0.00000
355 0.4714 -0.00000
356 0.4830 -0.00000
357 0.4843 -0.00000
358 0.4884 -0.00000
359 0.4925 -0.00000
360 0.6982 -0.00000
361 0.7040 -0.00000
362 0.7109 -0.00000
363 0.7141 -0.00000
364 0.7185 -0.00000
365 0.7197 -0.00000
366 0.8195 -0.00000
367 0.8501 -0.00000
368 0.8767 -0.00000
369 1.2282 -0.00000
370 1.2473 -0.00000
371 1.3486 -0.00000
372 1.7272 0.00000
373 1.7470 0.00000
374 1.7531 0.00000
375 1.7594 0.00000
376 1.8058 0.00000
377 1.8665 0.00000
378 2.7583 0.00000
379 2.7765 0.00000
380 2.8273 0.00000
381 2.9072 0.00000
382 2.9481 0.00000
383 3.0213 0.00000
384 3.3213 0.00000
385 3.3237 0.00000
386 3.3313 0.00000
387 3.7905 0.00000
388 3.8022 0.00000
389 3.8071 0.00000
390 3.9683 0.00000
391 4.0167 0.00000
392 4.0333 0.00000
393 4.0390 0.00000
394 4.0700 0.00000
395 4.1236 0.00000
396 4.1629 0.00000
397 4.2595 0.00000
398 4.2725 0.00000
399 4.2925 0.00000
400 4.6672 0.00000
401 4.6737 0.00000
402 4.6891 0.00000
403 4.7473 0.00000
404 4.8237 0.00000
405 4.9223 0.00000
406 4.9704 0.00000
407 4.9770 0.00000
408 5.0622 0.00000
409 5.3435 0.00000
410 5.4343 0.00000
411 5.5164 0.00000
412 5.5951 0.00000
413 5.6454 0.00000
414 5.6898 0.00000
415 5.7190 0.00000
416 5.8389 0.00000
417 5.9906 0.00000
418 6.0881 0.00000
419 6.1193 0.00000
420 6.1244 0.00000
421 6.1372 0.00000
422 6.1673 0.00000
423 6.2088 0.00000
424 6.2409 0.00000
425 6.2605 0.00000
426 6.2975 0.00000
427 6.3767 0.00000
428 6.4980 0.00000
429 6.5495 0.00000
430 6.5752 0.00000
431 6.6060 0.00000
432 6.6410 0.00000
433 6.6714 0.00000
434 6.6802 0.00000
435 6.7414 0.00000
436 6.7696 0.00000
437 6.8429 0.00000
438 6.8763 0.00000
439 6.8932 0.00000
440 7.0731 0.00000
441 7.0870 0.00000
442 7.1482 0.00000
443 7.2096 0.00000
444 7.2409 0.00000
445 7.3526 0.00000
446 7.4514 0.00000
447 7.5459 0.00000
448 7.7137 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
-6.602 0.000 0.000 -0.012 0.000 -6.702 0.000 0.000
0.000 -6.484 -0.000 0.000 -0.011 0.000 -6.587 -0.000
0.000 -0.000 -6.476 0.001 -0.000 0.000 -0.000 -6.579
-0.012 0.000 0.001 -6.485 0.001 -0.012 0.000 0.001
0.000 -0.011 -0.000 0.001 -6.602 0.000 -0.011 -0.000
-6.702 0.000 0.000 -0.012 0.000 -6.785 0.000 0.000
0.000 -6.587 -0.000 0.000 -0.011 0.000 -6.674 -0.000
0.000 -0.000 -6.579 0.001 -0.000 0.000 -0.000 -6.666
-0.012 0.000 0.001 -6.588 0.001 -0.011 0.000 0.001
0.000 -0.011 -0.000 0.001 -6.702 0.000 -0.011 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.000 -0.053 -0.001 0.000 -0.000 0.000 -0.053
-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
-6.602 0.000 0.000 -0.012 0.000 -6.702 0.000 0.000
0.000 -6.484 -0.000 0.000 -0.011 0.000 -6.587 -0.000
0.000 -0.000 -6.476 0.001 -0.000 0.000 -0.000 -6.579
-0.012 0.000 0.001 -6.485 0.001 -0.012 0.000 0.001
0.000 -0.011 -0.000 0.001 -6.602 0.000 -0.011 -0.000
-6.702 0.000 0.000 -0.012 0.000 -6.785 0.000 0.000
0.000 -6.587 -0.000 0.000 -0.011 0.000 -6.674 -0.000
0.000 -0.000 -6.579 0.001 -0.000 0.000 -0.000 -6.666
-0.012 0.000 0.001 -6.588 0.001 -0.011 0.000 0.001
0.000 -0.011 -0.000 0.001 -6.702 0.000 -0.011 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.000 -0.053 -0.001 0.000 -0.000 0.000 -0.053
-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
3.148 -0.002 0.007 -0.232 0.001 -2.115 0.001 -0.004 0.051 -0.001 0.002 -0.001 0.000 0.000 -0.051 0.000
-0.002 4.037 -0.004 0.007 -0.225 0.002 -2.226 0.002 -0.002 0.055 -0.003 0.001 -0.265 -0.001 -0.000 0.015
0.007 -0.004 4.336 0.018 -0.009 -0.004 0.002 -2.757 -0.010 0.007 0.859 -0.142 0.001 -0.327 0.000 -0.000
-0.232 0.007 0.018 4.016 0.001 0.060 -0.002 -0.010 -2.215 0.000 0.007 -0.002 0.000 -0.001 -0.265 -0.000
0.001 -0.225 -0.009 0.001 3.149 -0.001 0.046 0.007 -0.000 -2.117 -0.003 -0.000 -0.050 0.001 -0.000 0.003
-2.115 0.002 -0.004 0.060 -0.001 2.713 -0.001 0.002 0.070 0.000 -0.002 0.000 -0.000 -0.000 0.051 0.000
0.001 -2.226 0.002 -0.002 0.046 -0.001 2.247 0.000 -0.001 0.074 0.002 -0.000 0.251 0.002 -0.000 -0.017
-0.004 0.002 -2.757 -0.010 0.007 0.002 0.000 2.952 0.005 -0.006 -0.746 0.099 -0.001 0.380 -0.001 0.000
0.051 -0.002 -0.010 -2.215 -0.000 0.070 -0.001 0.005 2.242 -0.001 -0.005 0.001 -0.001 0.000 0.251 0.000
-0.001 0.055 0.007 0.000 -2.117 0.000 0.074 -0.006 -0.001 2.717 0.003 -0.000 0.049 -0.001 0.000 -0.003
0.002 -0.003 0.859 0.007 -0.003 -0.002 0.002 -0.746 -0.005 0.003 2.317 -0.469 0.001 0.188 -0.000 -0.000
-0.001 0.001 -0.142 -0.002 -0.000 0.000 -0.000 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 -0.001 0.049 0.001 -0.000 0.280 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 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -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) -37.69897
E6 (eV) : -19.9316
E8 (eV) : -17.7674
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388369.70123387605.78853************ -485.59933 -179.11262 52.88323
Hartree398706.66421398105.58672************ -303.48440 -122.47635 82.40569
E(xc) -2990.77591 -2991.38290 -3010.24593 -0.69939 -0.21332 -0.13734
Local ************************805075.19836 770.15693 303.50278 -133.36427
n-local 306.52081 307.03032 244.35471 -1.00383 -0.96369 -0.74404
augment 3335.97547 3335.85758 3451.92195 0.66290 -0.27202 -0.49239
Kinetic 9847.08880 9849.92756 10191.09239 19.41056 -2.56453 -2.01941
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66976 -39.61805 -26.65450 0.02445 0.02147 -0.01954
-------------------------------------------------------------------------------------
Total -65.60928 -65.34665 3.35960 -0.53210 -2.07827 -1.48808
in kB -33.98935 -33.85329 1.74047 -0.27566 -1.07666 -0.77091
external pressure = -22.03 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.101E+01 0.288E-01 0.287E+04 0.996E+00 -.544E-03 -.287E+04 0.181E-01 -.308E-01 -.100E+01 0.341E-03 -.253E-03 -.160E-01
-.230E+00 -.203E+01 0.287E+04 0.233E+00 0.202E+01 -.287E+04 -.568E-02 0.795E-02 -.102E+01 -.531E-03 -.826E-04 -.156E-01
-.558E+00 -.784E+00 0.287E+04 0.555E+00 0.797E+00 -.287E+04 0.398E-02 -.138E-01 -.104E+01 -.758E-03 0.267E-03 -.151E-01
0.232E+00 -.276E+01 0.287E+04 -.237E+00 0.275E+01 -.287E+04 0.590E-02 0.132E-01 -.104E+01 -.954E-03 -.166E-03 -.153E-01
0.109E+00 0.187E+01 0.287E+04 -.115E+00 -.186E+01 -.287E+04 0.970E-02 -.124E-01 -.105E+01 0.291E-03 -.262E-03 -.157E-01
-.340E+00 0.208E+00 0.286E+04 0.337E+00 -.233E+00 -.286E+04 0.540E-02 0.216E-01 -.108E+01 0.174E-04 -.479E-03 -.158E-01
-.130E+01 0.245E+01 0.287E+04 0.129E+01 -.243E+01 -.287E+04 0.171E-01 -.217E-01 -.107E+01 0.230E-03 -.470E-03 -.157E-01
0.453E+00 0.639E-01 0.287E+04 -.464E+00 -.790E-01 -.287E+04 0.127E-01 0.129E-01 -.106E+01 -.676E-03 0.268E-03 -.156E-01
0.342E+00 -.214E+01 0.287E+04 -.351E+00 0.213E+01 -.287E+04 0.103E-01 0.291E-02 -.104E+01 0.507E-03 -.398E-03 -.158E-01
0.357E+00 -.289E+00 0.287E+04 -.374E+00 0.325E+00 -.287E+04 0.167E-01 -.394E-01 -.101E+01 0.876E-03 0.147E-03 -.157E-01
-.610E+00 -.154E+01 0.287E+04 0.599E+00 0.153E+01 -.287E+04 0.125E-01 0.975E-02 -.100E+01 0.966E-03 -.204E-03 -.162E-01
0.983E+00 -.777E+00 0.288E+04 -.986E+00 0.814E+00 -.288E+04 0.344E-02 -.367E-01 -.105E+01 -.465E-03 0.667E-03 -.149E-01
-.513E+00 0.111E+01 0.287E+04 0.525E+00 -.113E+01 -.287E+04 -.106E-01 0.213E-01 -.106E+01 0.655E-03 -.342E-03 -.158E-01
0.404E-01 0.236E+01 0.287E+04 -.353E-01 -.235E+01 -.287E+04 -.577E-02 -.166E-01 -.101E+01 -.299E-03 0.296E-03 -.152E-01
0.237E+00 0.103E+01 0.286E+04 -.229E+00 -.104E+01 -.286E+04 -.908E-02 0.125E-01 -.994E+00 0.338E-05 0.437E-03 -.158E-01
0.120E+01 0.180E+01 0.287E+04 -.120E+01 -.179E+01 -.287E+04 0.181E-02 -.141E-01 -.100E+01 -.218E-03 0.564E-03 -.154E-01
0.183E+00 -.229E+01 0.106E+04 -.190E+00 0.230E+01 -.106E+04 0.870E-02 -.522E-02 -.383E+00 0.726E-03 -.935E-04 -.709E-01
-.271E+01 0.452E+00 0.107E+04 0.272E+01 -.421E+00 -.107E+04 -.952E-02 -.271E-01 -.414E+00 -.813E-04 -.578E-03 -.708E-01
-.311E+01 -.353E+01 0.107E+04 0.313E+01 0.354E+01 -.107E+04 -.127E-01 -.117E-01 -.395E+00 -.124E-02 0.277E-04 -.700E-01
0.374E+01 0.129E+01 0.107E+04 -.372E+01 -.127E+01 -.107E+04 -.131E-01 -.258E-01 -.356E+00 0.942E-03 -.172E-03 -.709E-01
-.400E-01 0.707E+00 0.105E+04 0.472E-01 -.707E+00 -.105E+04 -.233E-02 0.680E-02 -.402E+00 -.244E-03 0.492E-03 -.703E-01
0.355E+01 0.458E+01 0.105E+04 -.343E+01 -.453E+01 -.105E+04 -.109E+00 -.412E-01 -.505E+00 -.452E-04 0.568E-03 -.704E-01
-.225E+00 -.282E+01 0.106E+04 0.251E+00 0.285E+01 -.106E+04 -.238E-01 -.214E-01 -.367E+00 -.895E-03 -.310E-03 -.701E-01
-.121E+00 0.238E+01 0.106E+04 0.194E+00 -.235E+01 -.106E+04 -.649E-01 -.215E-01 -.480E+00 0.626E-04 -.388E-03 -.710E-01
-.394E+01 0.443E+00 0.108E+04 0.393E+01 -.415E+00 -.108E+04 0.158E-01 -.308E-01 -.363E+00 -.780E-03 0.339E-03 -.700E-01
-.295E+00 -.605E+01 0.108E+04 0.289E+00 0.602E+01 -.108E+04 0.969E-02 0.279E-01 -.371E+00 -.699E-03 0.113E-03 -.699E-01
0.298E+01 0.137E+01 0.108E+04 -.299E+01 -.137E+01 -.108E+04 0.218E-01 0.108E-02 -.305E+00 -.817E-04 0.629E-03 -.700E-01
0.304E+01 -.466E+01 0.107E+04 -.307E+01 0.463E+01 -.107E+04 0.214E-01 0.249E-01 -.363E+00 0.121E-02 -.815E-04 -.707E-01
-.329E+01 0.414E+01 0.106E+04 0.325E+01 -.414E+01 -.106E+04 0.355E-01 0.742E-02 -.416E+00 0.159E-03 -.331E-03 -.709E-01
0.252E+00 0.626E+00 0.105E+04 -.284E+00 -.643E+00 -.105E+04 0.308E-01 0.191E-01 -.424E+00 0.917E-03 0.174E-05 -.710E-01
0.453E+00 0.654E+01 0.106E+04 -.493E+00 -.655E+01 -.106E+04 0.384E-01 0.242E-01 -.383E+00 -.171E-03 0.541E-03 -.702E-01
-.540E-01 -.319E+01 0.105E+04 0.458E-01 0.313E+01 -.105E+04 0.764E-02 0.713E-01 -.484E+00 0.223E-03 -.769E-03 -.710E-01
0.127E+02 0.189E+02 -.759E+03 -.125E+02 -.189E+02 0.759E+03 -.166E+00 -.681E-01 0.817E-01 -.155E-03 0.318E-03 -.779E-01
0.160E+02 -.547E+01 -.739E+03 -.160E+02 0.545E+01 0.739E+03 0.180E-01 0.184E-01 0.354E+00 0.105E-02 0.344E-03 -.779E-01
0.985E+01 0.946E+01 -.780E+03 -.982E+01 -.946E+01 0.780E+03 -.197E-01 0.208E-02 0.317E+00 0.636E-03 -.269E-03 -.777E-01
0.193E+01 -.435E+01 -.770E+03 -.195E+01 0.433E+01 0.770E+03 0.283E-01 0.231E-01 0.404E+00 0.452E-03 0.516E-04 -.772E-01
0.208E+01 0.148E+02 -.783E+03 -.208E+01 -.148E+02 0.783E+03 -.656E-02 0.228E-01 0.358E+00 -.218E-03 0.242E-03 -.770E-01
-.461E+01 -.524E+01 -.785E+03 0.462E+01 0.526E+01 0.785E+03 -.616E-02 -.806E-02 0.402E+00 -.682E-03 0.359E-03 -.765E-01
0.266E+01 0.582E+01 -.787E+03 -.267E+01 -.584E+01 0.787E+03 0.162E-01 0.354E-01 0.388E+00 -.233E-03 -.530E-04 -.770E-01
0.712E+01 -.613E+01 -.778E+03 -.710E+01 0.619E+01 0.777E+03 -.133E-01 -.534E-01 0.411E+00 0.940E-03 0.192E-04 -.769E-01
-.170E+02 -.836E+01 -.742E+03 0.169E+02 0.834E+01 0.742E+03 0.172E-01 0.240E-01 0.331E+00 -.113E-02 0.660E-03 -.773E-01
-.100E+02 0.157E+02 -.741E+03 0.100E+02 -.158E+02 0.741E+03 -.196E-01 0.140E-01 0.342E+00 -.524E-03 0.195E-03 -.782E-01
-.150E+01 -.101E+02 -.715E+03 0.154E+01 0.101E+02 0.714E+03 -.366E-01 0.176E-01 0.288E+00 -.379E-03 0.967E-03 -.780E-01
-.105E+02 0.622E+01 -.768E+03 0.105E+02 -.634E+01 0.767E+03 -.135E-01 0.121E+00 0.458E+00 0.235E-04 -.458E-03 -.779E-01
-.683E+01 -.164E+02 -.753E+03 0.680E+01 0.165E+02 0.753E+03 0.322E-01 -.100E+00 0.509E+00 -.849E-03 -.362E-03 -.772E-01
-.148E+01 -.182E+01 -.791E+03 0.147E+01 0.183E+01 0.790E+03 0.114E-01 0.430E-02 0.343E+00 0.127E-03 -.935E-03 -.774E-01
0.442E+01 -.190E+02 -.764E+03 -.443E+01 0.190E+02 0.763E+03 0.172E-01 0.175E-02 0.364E+00 0.593E-03 -.536E-03 -.776E-01
-.338E+01 0.667E+01 -.785E+03 0.339E+01 -.666E+01 0.785E+03 -.394E-02 0.202E-02 0.376E+00 0.325E-03 -.631E-03 -.774E-01
0.163E+02 0.627E+02 -.240E+04 -.169E+02 -.636E+02 0.239E+04 0.640E+00 0.873E+00 0.263E+01 -.726E-03 0.785E-03 -.400E-01
0.252E+02 0.626E+02 -.261E+04 -.252E+02 -.630E+02 0.261E+04 0.473E-01 0.281E+00 0.913E+00 -.943E-03 -.117E-02 -.363E-01
0.707E+02 0.537E+02 -.252E+04 -.713E+02 -.543E+02 0.251E+04 0.538E+00 0.674E+00 0.227E+01 -.657E-03 0.176E-03 -.365E-01
-.161E+02 0.677E+02 -.259E+04 0.162E+02 -.678E+02 0.259E+04 -.503E-01 0.155E+00 0.781E+00 0.263E-04 -.176E-02 -.374E-01
0.241E+02 -.823E+02 -.246E+04 -.239E+02 0.831E+02 0.246E+04 -.199E+00 -.747E+00 0.162E+01 -.158E-03 0.146E-02 -.382E-01
0.987E+01 -.241E+02 -.263E+04 -.994E+01 0.241E+02 0.263E+04 0.652E-01 -.189E-01 0.818E+00 0.293E-03 -.923E-03 -.351E-01
0.501E+02 -.309E+02 -.258E+04 -.505E+02 0.311E+02 0.258E+04 0.311E+00 -.217E+00 0.110E+01 0.323E-03 0.797E-03 -.354E-01
0.733E+01 0.864E+01 -.264E+04 -.734E+01 -.862E+01 0.264E+04 0.111E-01 -.922E-02 0.911E+00 -.906E-04 -.641E-03 -.347E-01
0.146E+02 0.204E+02 -.264E+04 -.147E+02 -.205E+02 0.264E+04 0.389E-01 0.121E+00 0.923E+00 0.178E-04 -.792E-03 -.346E-01
0.319E+01 0.119E+02 -.262E+04 -.324E+01 -.119E+02 0.262E+04 0.604E-01 0.160E-01 0.951E+00 0.659E-03 0.558E-04 -.350E-01
-.243E+02 0.194E+02 -.263E+04 0.243E+02 -.195E+02 0.263E+04 0.257E-01 0.752E-01 0.870E+00 0.901E-03 -.117E-02 -.354E-01
-.800E+02 0.220E+02 -.251E+04 0.805E+02 -.222E+02 0.251E+04 -.496E+00 0.185E+00 0.734E+00 0.763E-03 0.697E-03 -.389E-01
-.114E+02 -.189E+02 -.264E+04 0.115E+02 0.190E+02 0.264E+04 -.380E-01 -.396E-01 0.876E+00 -.448E-03 -.351E-03 -.351E-01
-.458E+02 -.852E+02 -.247E+04 0.463E+02 0.858E+02 0.247E+04 -.405E+00 -.488E+00 0.230E+00 -.188E-03 0.195E-02 -.390E-01
-.574E+01 -.488E+02 -.262E+04 0.576E+01 0.489E+02 0.262E+04 -.162E-01 -.606E-01 0.843E+00 0.248E-03 -.543E-03 -.355E-01
-.325E+02 -.286E+02 -.262E+04 0.326E+02 0.287E+02 0.262E+04 -.105E-01 -.249E-01 0.874E+00 0.218E-04 0.122E-02 -.352E-01
-.634E+02 0.638E+02 -.296E+03 0.683E+02 -.692E+02 0.297E+03 -.525E+01 0.563E+01 -.128E+01 0.476E-03 0.258E-04 -.196E-02
-.565E+02 -.713E+02 -.284E+03 0.609E+02 0.775E+02 0.281E+03 -.441E+01 -.572E+01 0.263E+01 0.330E-03 0.826E-03 -.122E-02
-.419E+02 0.216E+02 -.307E+03 0.494E+02 -.240E+02 0.308E+03 -.758E+01 0.246E+01 -.120E+01 -.968E-03 0.381E-03 -.956E-03
0.164E+02 -.947E+02 -.316E+03 -.165E+02 0.103E+03 0.317E+03 -.626E-01 -.803E+01 -.947E+00 -.620E-03 0.639E-03 0.323E-04
-.345E+01 -.264E+02 -.177E+04 -.368E+02 0.275E+02 0.178E+04 0.403E+02 -.198E+01 -.107E+02 -.112E-03 0.381E-02 -.971E-02
0.173E+03 0.821E+01 -.183E+04 -.209E+03 -.350E+02 0.182E+04 0.362E+02 0.269E+02 0.756E+01 -.493E-02 0.183E-02 -.115E-02
-.283E+03 0.112E+03 -.152E+04 0.326E+03 -.122E+03 0.149E+04 -.419E+02 0.970E+01 0.246E+02 0.165E-01 -.378E-02 -.384E-02
0.181E+03 -.176E+03 -.156E+04 -.215E+03 0.211E+03 0.155E+04 0.341E+02 -.349E+02 0.127E+02 -.133E-01 0.140E-01 0.257E-02
0.187E+02 0.153E+03 -.167E+04 -.205E+02 -.157E+03 0.168E+04 0.134E+01 0.391E+01 -.578E+01 -.288E-03 -.208E-02 0.116E-01
-----------------------------------------------------------------------------------------------
-.531E+02 0.134E+01 -.245E+02 -.114E-12 -.114E-12 -.773E-11 0.531E+02 -.136E+01 0.277E+02 -.284E-02 0.153E-01 -.320E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00378 6.36650 0.01724 0.001280 -0.002777 -0.008502
9.61957 8.76646 0.01358 -0.003506 0.000874 -0.005775
8.23336 6.36690 0.01290 0.000147 -0.000222 -0.013447
6.84541 8.76755 0.01925 -0.000105 0.000165 -0.011087
12.38965 3.96419 0.01822 0.003591 -0.004053 -0.007030
11.00557 1.56224 0.02739 0.003104 -0.004036 -0.004638
9.61949 3.96391 0.01708 0.001017 -0.003288 -0.012418
2.69125 1.56659 0.02277 0.000470 -0.001997 -0.006088
15.16102 8.76645 0.02405 0.001593 -0.001595 -0.010709
13.77291 6.36732 0.01416 0.000979 -0.003170 -0.002393
12.38894 8.76491 0.02075 0.002613 -0.003600 -0.000066
5.45931 6.36671 0.01073 -0.000475 0.001200 -0.008700
8.23214 1.56144 0.02375 0.001954 -0.004760 -0.005555
6.84730 3.96320 0.01446 -0.000923 -0.001784 -0.015708
5.46089 1.56331 0.02738 -0.001035 -0.002164 0.001822
4.07445 3.96376 0.01707 -0.000220 -0.000684 0.001861
12.39017 7.16197 2.31697 0.002220 0.000644 -0.011784
11.00777 4.75962 2.31070 0.002529 0.003223 -0.022598
9.62123 7.16576 2.30925 0.004093 0.000962 -0.024638
13.77771 4.76181 2.30971 0.005623 0.000004 -0.008332
11.00615 9.56232 2.32170 0.004642 0.006688 -0.014014
4.08401 2.36683 2.32797 0.013555 0.010023 0.015349
8.23747 9.56975 2.31073 0.001237 0.006386 -0.014183
12.39891 2.36229 2.32249 0.007744 0.004557 -0.013542
8.23468 4.76113 2.30300 0.000479 -0.002337 -0.022534
6.84660 7.16359 2.30368 0.002720 -0.002238 -0.031615
5.46225 4.76092 2.30477 0.005421 -0.004045 -0.010733
15.16107 7.16094 2.31031 -0.000606 -0.000572 -0.017347
9.62075 2.35858 2.31645 -0.004449 0.006838 -0.019135
13.77517 9.56235 2.32323 -0.000498 0.002068 -0.010368
6.84797 2.36236 2.32047 -0.001797 0.009906 -0.006431
16.54964 9.56117 2.32595 -0.000323 0.008781 -0.021560
5.47027 3.16211 4.58680 0.039863 0.025145 0.060829
4.07298 5.55771 4.55386 -0.002010 0.002589 -0.008805
2.69567 3.15885 4.58419 0.012801 0.004470 -0.006784
12.38870 5.55452 4.56786 0.006999 0.003288 -0.016428
6.84741 0.75944 4.58562 0.000060 0.002019 -0.009736
11.00546 7.96230 4.57741 0.005008 0.008238 -0.020392
4.07733 0.76362 4.58267 0.006407 0.011212 -0.015028
13.77765 7.96540 4.57326 0.005851 0.007133 -0.013056
9.62727 5.55867 4.55441 0.006958 0.002590 -0.035572
8.23952 3.15545 4.56225 0.000897 -0.000847 -0.020154
6.85342 5.56121 4.54323 0.002993 0.018175 -0.033046
11.01392 3.14827 4.56792 0.011668 -0.000151 -0.040383
8.23326 7.97979 4.55095 -0.001808 0.018663 -0.046441
1.30648 0.76224 4.58324 0.005463 0.012325 -0.014059
5.46247 7.96444 4.56932 0.004121 0.021466 -0.041880
9.62144 0.75870 4.58425 0.002000 0.011765 -0.018257
6.84786 3.95617 6.84067 -0.022736 -0.003382 -0.033675
5.45816 1.54802 6.88808 -0.008615 -0.018078 0.007607
4.05838 3.96307 6.86505 -0.022362 0.019419 0.028482
8.23635 1.55307 6.87969 0.010538 -0.009593 -0.011578
5.46407 6.37522 6.81537 -0.015602 0.049534 -0.036274
15.15978 8.76090 6.88518 0.003068 0.015338 -0.007006
13.76235 6.36794 6.84512 0.003958 0.010388 0.007337
12.38958 8.76112 6.88428 0.006274 0.007908 -0.002705
2.68633 1.55346 6.88694 0.011118 0.013306 -0.002768
12.38635 3.95707 6.87516 0.017887 0.009918 -0.005254
11.00497 1.55432 6.88654 0.014480 0.004567 -0.013726
9.64401 3.95461 6.83618 0.071219 0.003118 -0.063003
9.62124 8.76507 6.87636 0.014723 0.024409 -0.005280
8.25850 6.39382 6.80311 0.064631 0.115973 -0.120002
6.85111 8.76464 6.87621 -0.000051 0.024374 -0.008234
11.00775 6.36155 6.87269 0.016347 0.009728 -0.009261
8.22619 3.93897 9.27873 -0.384185 0.199489 0.018294
8.11995 5.37097 8.77460 -0.027937 0.503076 -0.169109
5.57610 4.84934 9.50123 -0.083479 0.055606 -0.043578
4.67691 6.09937 9.46811 -0.154888 -0.117051 -0.050180
7.54755 4.64721 9.12410 0.025762 -0.854099 -0.222325
4.64300 5.12670 9.35223 0.178153 0.021899 0.246238
8.72373 3.65549 11.16340 0.689795 -0.244235 -0.034630
6.58696 4.89983 11.54973 -0.078120 0.184913 0.338214
7.54200 3.89484 11.95355 -0.490323 -0.193601 0.813503
-----------------------------------------------------------------------------------
total drift: -0.000033 -0.000341 -0.006971
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7816163329 eV
energy without entropy= -454.7817990976 energy(sigma->0) = -454.78167725
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.374 0.214 7.202 7.791
4 0.375 0.214 7.203 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 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.365 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 0.365 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.198 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.195 7.834
33 0.367 0.277 7.188 7.832
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.834
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.199 7.836
41 0.367 0.275 7.199 7.840
42 0.366 0.274 7.199 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.840
45 0.366 0.274 7.202 7.842
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.196 7.837
48 0.365 0.273 7.199 7.837
49 0.360 0.224 7.203 7.786
50 0.374 0.212 7.208 7.795
51 0.363 0.212 7.208 7.783
52 0.375 0.214 7.207 7.796
53 0.372 0.217 7.216 7.806
54 0.375 0.214 7.204 7.794
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.203 7.793
60 0.378 0.218 7.216 7.813
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.224 7.833
63 0.376 0.216 7.203 7.794
64 0.376 0.216 7.203 7.795
65 1.149 0.634 0.350 2.134
66 1.170 0.678 0.357 2.206
67 1.160 0.646 0.348 2.155
68 1.175 0.625 0.348 2.148
69 0.149 0.638 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.625 0.000 0.780
72 0.156 0.623 0.000 0.778
73 0.520 0.702 0.114 1.336
--------------------------------------------------
tot 29.47 21.45 462.39 513.31
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 0.000 0.000 0.000 0.000
16 0.000 0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 -0.000 -0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 -0.000 -0.000 0.000 0.000
37 -0.000 -0.000 0.000 0.000
38 -0.000 -0.000 0.000 0.000
39 -0.000 -0.000 0.000 0.000
40 -0.000 -0.000 0.000 0.000
41 -0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 -0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 -0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 -0.000 -0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 -0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 -0.000 -0.000 0.000 0.000
57 -0.000 -0.000 0.000 0.000
58 -0.000 -0.000 0.000 0.000
59 -0.000 -0.000 0.000 0.000
60 -0.000 -0.000 0.000 0.000
61 -0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 -0.000 -0.000 0.000 -0.000
66 -0.000 0.000 0.000 0.000
67 -0.000 -0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 -0.000 0.000 -0.000 0.000
70 0.000 0.000 -0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5890.557
User time (sec): 5319.950
System time (sec): 570.606
Elapsed time (sec): 5897.255
Maximum memory used (kb): 225500.
Average memory used (kb): N/A
Minor page faults: 556195
Major page faults: 9
Voluntary context switches: 3110