iterations/neb1_max2_image03_iter22_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 00:03:43
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 39 2.77 38 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 27 2.77 26 2.77 42 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 62 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
62 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 66 2.76 50 2.77 33 2.77 42 2.78 60 2.78 53 2.78 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 58 2.77 36 2.77 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 52 2.77 64 2.77 49 2.78 44 2.79 62 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.11 61 2.75 64 2.76 45 2.76 63 2.76 41 2.76 43 2.78 53 2.79
60 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 36 2.81
41 2.81
65 0.531 0.417 0.328- 69 0.92 71 1.59 66 1.67 73 2.09
66 0.455 0.569 0.300- 69 1.01 65 1.67 62 2.11 49 2.76
67 0.246 0.508 0.329- 70 0.98 68 1.53
68 0.104 0.642 0.329- 70 0.97 67 1.53
69 0.451 0.501 0.322- 65 0.92 66 1.01
70 0.151 0.547 0.318- 68 0.97 67 0.98
71 0.598 0.342 0.376- 65 1.59
72 0.343 0.467 0.395-
73 0.477 0.460 0.398- 65 2.09
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660824710 0.663025400 0.000676160
0.411057710 0.913035430 0.000554380
0.410980000 0.663102180 0.000637120
0.160795790 0.913094330 0.000888300
0.910816170 0.412914940 0.000713020
0.911143210 0.162717180 0.001046090
0.661052660 0.412892640 0.000754410
0.160997160 0.163033560 0.000738900
0.910868370 0.913018110 0.001060810
0.910592720 0.663180310 0.000564420
0.660802310 0.912970310 0.000784570
0.160837280 0.663064770 0.000543260
0.661036480 0.162726890 0.000909320
0.411135170 0.412809010 0.000686230
0.411068830 0.162803860 0.000880300
0.160976520 0.412854010 0.000551740
0.744419870 0.745839000 0.079767200
0.744734640 0.495521240 0.079737430
0.494480980 0.746153610 0.079633890
0.994474260 0.495801060 0.079437210
0.494609090 0.995756060 0.079970510
0.244786290 0.245986640 0.079824780
0.244620550 0.996263130 0.079666780
0.995017010 0.245622330 0.079933650
0.494606730 0.495807500 0.079540100
0.244355070 0.745862830 0.079609890
0.244521450 0.495684350 0.079400840
0.994585150 0.745626750 0.079731020
0.744919520 0.245368210 0.079895080
0.744442140 0.995749380 0.080068230
0.494621450 0.245698190 0.079902030
0.994915980 0.995182480 0.080340710
0.328358080 0.328367070 0.157381780
0.077857390 0.578370970 0.156732350
0.077987790 0.328378960 0.157462350
0.827939380 0.578149800 0.157238290
0.578117740 0.078793490 0.157862000
0.577983820 0.828772640 0.157645730
0.327869890 0.079023010 0.157699620
0.827735650 0.829224710 0.157523810
0.578710340 0.578376170 0.157090370
0.579077770 0.328263340 0.157314270
0.328190590 0.578583400 0.156766970
0.828792430 0.327728620 0.157583520
0.327290040 0.830281310 0.156977460
0.077988550 0.078649090 0.157839720
0.078336920 0.828168860 0.157943920
0.828361400 0.078388380 0.157988050
0.412424870 0.410283730 0.235447420
0.411679420 0.160860900 0.236975660
0.160414670 0.410505270 0.235506680
0.661780190 0.161306270 0.237100900
0.161381020 0.661344450 0.235596740
0.910985240 0.911740180 0.237211320
0.909413850 0.662363140 0.235498270
0.661113900 0.911897350 0.237018500
0.161251440 0.160971570 0.236971570
0.910810460 0.411402290 0.236699670
0.911413870 0.161316240 0.237204980
0.662599030 0.410997760 0.236397080
0.411335550 0.912105830 0.236800290
0.411590160 0.664064960 0.234507350
0.161511000 0.912054430 0.236954020
0.661412890 0.661830880 0.236682140
0.530667330 0.417452530 0.328251930
0.454664070 0.568560740 0.300031900
0.245912710 0.508286880 0.329473290
0.103924040 0.642454700 0.328945970
0.451266940 0.500573110 0.322469500
0.151193010 0.547362940 0.317736250
0.598031870 0.342346800 0.375865040
0.343039800 0.467160690 0.395160750
0.476653750 0.460390300 0.397775620
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 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66082471 0.66302540 0.00067616
0.41105771 0.91303543 0.00055438
0.41098000 0.66310218 0.00063712
0.16079579 0.91309433 0.00088830
0.91081617 0.41291494 0.00071302
0.91114321 0.16271718 0.00104609
0.66105266 0.41289264 0.00075441
0.16099716 0.16303356 0.00073890
0.91086837 0.91301811 0.00106081
0.91059272 0.66318031 0.00056442
0.66080231 0.91297031 0.00078457
0.16083728 0.66306477 0.00054326
0.66103648 0.16272689 0.00090932
0.41113517 0.41280901 0.00068623
0.41106883 0.16280386 0.00088030
0.16097652 0.41285401 0.00055174
0.74441987 0.74583900 0.07976720
0.74473464 0.49552124 0.07973743
0.49448098 0.74615361 0.07963389
0.99447426 0.49580106 0.07943721
0.49460909 0.99575606 0.07997051
0.24478629 0.24598664 0.07982478
0.24462055 0.99626313 0.07966678
0.99501701 0.24562233 0.07993365
0.49460673 0.49580750 0.07954010
0.24435507 0.74586283 0.07960989
0.24452145 0.49568435 0.07940084
0.99458515 0.74562675 0.07973102
0.74491952 0.24536821 0.07989508
0.74444214 0.99574938 0.08006823
0.49462145 0.24569819 0.07990203
0.99491598 0.99518248 0.08034071
0.32835808 0.32836707 0.15738178
0.07785739 0.57837097 0.15673235
0.07798779 0.32837896 0.15746235
0.82793938 0.57814980 0.15723829
0.57811774 0.07879349 0.15786200
0.57798382 0.82877264 0.15764573
0.32786989 0.07902301 0.15769962
0.82773565 0.82922471 0.15752381
0.57871034 0.57837617 0.15709037
0.57907777 0.32826334 0.15731427
0.32819059 0.57858340 0.15676697
0.82879243 0.32772862 0.15758352
0.32729004 0.83028131 0.15697746
0.07798855 0.07864909 0.15783972
0.07833692 0.82816886 0.15794392
0.82836140 0.07838838 0.15798805
0.41242487 0.41028373 0.23544742
0.41167942 0.16086090 0.23697566
0.16041467 0.41050527 0.23550668
0.66178019 0.16130627 0.23710090
0.16138102 0.66134445 0.23559674
0.91098524 0.91174018 0.23721132
0.90941385 0.66236314 0.23549827
0.66111390 0.91189735 0.23701850
0.16125144 0.16097157 0.23697157
0.91081046 0.41140229 0.23669967
0.91141387 0.16131624 0.23720498
0.66259903 0.41099776 0.23639708
0.41133555 0.91210583 0.23680029
0.41159016 0.66406496 0.23450735
0.16151100 0.91205443 0.23695402
0.66141289 0.66183088 0.23668214
0.53066733 0.41745253 0.32825193
0.45466407 0.56856074 0.30003190
0.24591271 0.50828688 0.32947329
0.10392404 0.64245470 0.32894597
0.45126694 0.50057311 0.32246950
0.15119301 0.54736294 0.31773625
0.59803187 0.34234680 0.37586504
0.34303980 0.46716069 0.39516075
0.47665375 0.46039030 0.39777562
position of ions in cartesian coordinates (Angst):
11.00194441 6.36606250 0.01964408
9.61872080 8.76654290 0.01610608
8.23236697 6.36679970 0.01850987
6.84441868 8.76710843 0.02580726
12.38709986 3.96461782 0.02071495
11.00376716 1.56233492 0.03039144
9.61787343 3.96440370 0.02191743
2.68872750 1.56537266 0.02146683
15.15997510 8.76637660 0.03081909
13.77195585 6.36754987 0.01639776
12.38725297 8.76591765 0.02279365
5.45885252 6.36644051 0.01578301
8.23091293 1.56242815 0.02641794
6.84659986 3.96360073 0.01993664
5.45997352 1.56316718 0.02557484
4.07336563 3.96403280 0.01602938
12.38782849 7.16120029 2.31742956
11.00369454 4.75776521 2.31656467
9.61852529 7.16422103 2.31355658
13.77408365 4.76045191 2.30784255
11.00360412 9.56078804 2.32333620
4.07753531 2.36184967 2.31910240
8.23481734 9.56565669 2.31451212
12.39324799 2.35835174 2.32226533
8.23213853 4.76051375 2.31083176
6.84379266 7.16142910 2.31285932
5.45878561 4.75933132 2.30678592
15.16020909 7.15916237 2.31637844
9.61903368 2.35591179 2.32114478
13.77344088 9.56072390 2.32617521
6.84583348 2.35908011 2.32134670
16.54727647 9.55528079 2.33409141
5.46075903 3.15282837 4.57232031
4.06936709 5.55324991 4.55345281
2.68499482 3.15294253 4.57466107
12.38422431 5.55112634 4.56815158
6.84632070 0.75653856 4.58627186
11.00230723 7.95749065 4.57998870
4.07312039 0.75874231 4.58155433
13.77378657 7.96183122 4.57644663
9.62230198 5.55329984 4.56385415
8.23988789 3.15183240 4.57035899
6.84596359 5.55528956 4.55445860
11.00548491 3.14669827 4.57818135
8.23125385 7.97197620 4.56057384
1.30063841 0.75515210 4.58562458
5.45942549 7.95169344 4.58865184
9.61850118 0.75264888 4.58993392
6.84689988 3.93935416 6.84031545
5.45597237 1.54451178 6.88471451
4.05411634 3.94148128 6.84203710
8.23128323 1.54878802 6.88835303
5.45534441 6.34992280 6.84465356
15.15418668 8.75410651 6.89156100
13.75435590 6.35970379 6.84179277
12.38475964 8.75561558 6.88595911
2.68011614 1.54557439 6.88459568
12.37865126 3.95009405 6.87669633
10.99900190 1.54888375 6.89137681
9.62451371 3.94620994 6.86790536
9.61664800 8.75761731 6.87961959
8.24446888 6.37604387 6.81300415
6.84658351 8.75712379 6.88408581
11.00184374 6.35459327 6.87618704
8.19758197 4.00818565 9.53651031
8.19260218 5.45905663 8.71665037
5.54407186 4.88033497 9.57199376
4.71361030 6.16855217 9.55667385
7.77805257 4.80627093 9.36851677
4.71054026 5.25552518 9.23100444
8.52810102 3.28705525 10.91978600
6.39292915 4.48546036 11.48037292
7.83676221 4.42045421 11.55634120
--------------------------------------------------------------------------------------------------------
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 4615 (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 : 9000
total energy-change (2. order) : 0.4230345E+04 (-0.2538984E+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 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14422.556796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738918
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403970.28808669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13974194
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00201005
eigenvalues EBANDS = 2467.96870688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.34472242 eV
energy without entropy = 4230.34271237 energy(sigma->0) = 4230.34405240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4332993E+04 (-0.3932063E+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 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14422.556796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738918
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403970.28808669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13974194
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00319601
eigenvalues EBANDS = -1865.02531804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.64811654 eV
energy without entropy = -102.65131255 energy(sigma->0) = -102.64918188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3239968E+03 (-0.3027813E+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 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14422.556796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738918
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403970.28808669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13974194
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00997076
eigenvalues EBANDS = -2189.02887055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.64489429 eV
energy without entropy = -426.65486506 energy(sigma->0) = -426.64821788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8531071E+01 (-0.8430353E+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 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14422.556796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738918
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403970.28808669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13974194
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01047097
eigenvalues EBANDS = -2197.56044206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.17596560 eV
energy without entropy = -435.18643657 energy(sigma->0) = -435.17945593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2920408E+00 (-0.2912688E+00)
number of electron 674.0000009 magnetization 69.8680101
augmentation part 188.3303767 magnetization 53.6511834
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14422.556796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99516E+01 rms(broyden)= 0.99512E+01
rms(prec ) = 0.10029E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738918
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403970.28808669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.13974194
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01053544
eigenvalues EBANDS = -2197.85254734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.46800641 eV
energy without entropy = -435.47854186 energy(sigma->0) = -435.47151823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9710
total energy-change (2. order) : 0.4678289E+02 (-0.1126242E+02)
number of electron 674.0000009 magnetization 67.2578470
augmentation part 199.4326426 magnetization 50.3641444
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.882760 electrons x Angstroem
Tr[quadrupol] -14409.434255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022798 eV
added-field ion interaction 10.113573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73499E+01 rms(broyden)= 0.73494E+01
rms(prec ) = 0.79343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8862
0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.74307916
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403130.51524081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.95666630
PAW double counting = 52071.16421768 -50363.19929874
entropy T*S EENTRO = 0.00509902
eigenvalues EBANDS = -2915.85267804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.68511807 eV
energy without entropy = -388.69021709 energy(sigma->0) = -388.68681774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11398
total energy-change (2. order) :-0.4383903E+03 (-0.4741017E+02)
number of electron 674.0000008 magnetization 65.8019176
augmentation part 181.4271802 magnetization 46.0208799
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.633404 electrons x Angstroem
Tr[quadrupol] -14428.180040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.287289 eV
added-field ion interaction -75.997342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15703E+02 rms(broyden)= 0.15703E+02
rms(prec ) = 0.20960E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5799
1.0322 0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.36767187
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403895.78040527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.22256010
PAW double counting = 55825.56123082 -54149.21606128
entropy T*S EENTRO = 0.00356503
eigenvalues EBANDS = -2462.24706644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -827.07546781 eV
energy without entropy = -827.07903284 energy(sigma->0) = -827.07665615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9907
total energy-change (2. order) : 0.3303689E+03 (-0.1023967E+02)
number of electron 674.0000009 magnetization 62.9113757
augmentation part 195.3828253 magnetization 51.3877417
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.285001 electrons x Angstroem
Tr[quadrupol] -14424.844971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.048307 eV
added-field ion interaction 30.057802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91737E+01 rms(broyden)= 0.91734E+01
rms(prec ) = 0.10222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6087
1.3516 0.3091 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.66179825
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403728.28002719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00768049
PAW double counting = 57789.74837850 -56137.34321827
entropy T*S EENTRO = -0.00272831
eigenvalues EBANDS = -2382.51144832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.70652749 eV
energy without entropy = -496.70379918 energy(sigma->0) = -496.70561805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.4671394E+02 (-0.6556548E+01)
number of electron 674.0000009 magnetization 60.3966771
augmentation part 198.4903711 magnetization 48.3871313
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.426390 electrons x Angstroem
Tr[quadrupol] -14406.328594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.059522 eV
added-field ion interaction -41.876690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70429E+01 rms(broyden)= 0.70426E+01
rms(prec ) = 0.98455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7010
1.6686 0.6536 0.3637 0.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.71609138
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403132.13959148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05054499
PAW double counting = 60574.01599454 -58951.47365414
entropy T*S EENTRO = -0.00108496
eigenvalues EBANDS = -2835.17392105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.99258336 eV
energy without entropy = -449.99149841 energy(sigma->0) = -449.99222171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) : 0.7751292E+02 (-0.3814166E+01)
number of electron 674.0000009 magnetization 58.3470733
augmentation part 199.5768846 magnetization 42.7658305
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.855730 electrons x Angstroem
Tr[quadrupol] -14437.375750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.100747 eV
added-field ion interaction -65.555070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23791E+01 rms(broyden)= 0.23789E+01
rms(prec ) = 0.29535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7048
1.7535 0.6611 0.6611 0.3290 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.99648645
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403867.72924375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.00008370
PAW double counting = 60909.89977278 -59281.81913823
entropy T*S EENTRO = -0.01781267
eigenvalues EBANDS = -2006.82284987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.47966423 eV
energy without entropy = -372.46185157 energy(sigma->0) = -372.47372668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) :-0.4411224E+00 (-0.1730789E+01)
number of electron 674.0000010 magnetization 56.7907560
augmentation part 201.1257385 magnetization 40.4078472
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.732324 electrons x Angstroem
Tr[quadrupol] -14433.834373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015690 eV
added-field ion interaction -25.869903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31930E+01 rms(broyden)= 0.31925E+01
rms(prec ) = 0.36360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6918
2.0684 0.6645 0.5066 0.5066 0.1197 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.76671102
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403708.57871352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.59879185
PAW double counting = 61471.89583370 -59848.45988070
entropy T*S EENTRO = -0.01034426
eigenvalues EBANDS = -2201.14622210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.92078665 eV
energy without entropy = -372.91044239 energy(sigma->0) = -372.91733856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10142
total energy-change (2. order) : 0.2880839E+00 (-0.4592775E+00)
number of electron 674.0000010 magnetization 55.3998754
augmentation part 201.2858895 magnetization 37.7675073
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.069311 electrons x Angstroem
Tr[quadrupol] -14433.126989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction -3.275653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25616E+01 rms(broyden)= 0.25615E+01
rms(prec ) = 0.33237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6624
2.1583 0.6914 0.5184 0.5184 0.1196 0.3154 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37650994
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403688.99170558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.22487973
PAW double counting = 62072.91632425 -60454.88521241
entropy T*S EENTRO = -0.00163974
eigenvalues EBANDS = -2237.28489633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.63270278 eV
energy without entropy = -372.63106304 energy(sigma->0) = -372.63215620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) :-0.1357503E+01 (-0.3170828E+00)
number of electron 674.0000010 magnetization 53.9688933
augmentation part 200.9708187 magnetization 38.3954529
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.035366 electrons x Angstroem
Tr[quadrupol] -14429.570258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.460372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15245E+01 rms(broyden)= 0.15244E+01
rms(prec ) = 0.16413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
2.1120 0.6412 0.6412 0.6205 0.6205 0.1196 0.2900 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.11263863
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403631.94639380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.55718637
PAW double counting = 62452.61340138 -60838.16600163
entropy T*S EENTRO = -0.01056502
eigenvalues EBANDS = -2293.16350916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.99020587 eV
energy without entropy = -373.97964086 energy(sigma->0) = -373.98668420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) :-0.4805585E+01 (-0.1634980E+00)
number of electron 674.0000009 magnetization 52.8119230
augmentation part 200.7963202 magnetization 37.3378324
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.043857 electrons x Angstroem
Tr[quadrupol] -14425.890482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 1.418416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15787E+01 rms(broyden)= 0.15786E+01
rms(prec ) = 0.18058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6483
2.0200 0.8635 0.8635 0.5507 0.5507 0.1196 0.2983 0.2983 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07066297
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403573.26387970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.34152504
PAW double counting = 62389.16835074 -60773.09343940
entropy T*S EENTRO = -0.00782312
eigenvalues EBANDS = -2355.02422426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.79579038 eV
energy without entropy = -378.78796726 energy(sigma->0) = -378.79318267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) :-0.1973484E+01 (-0.8062575E-01)
number of electron 674.0000009 magnetization 50.8375434
augmentation part 200.7206753 magnetization 35.2188408
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.017941 electrons x Angstroem
Tr[quadrupol] -14424.905780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.526730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14000E+01 rms(broyden)= 0.13999E+01
rms(prec ) = 0.16875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6663
1.9730 1.1016 1.1016 0.5013 0.5013 0.1196 0.4377 0.3968 0.3179 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17902397
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403559.06133845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.12990262
PAW double counting = 62252.06282350 -60633.40792556
entropy T*S EENTRO = -0.01043455
eigenvalues EBANDS = -2371.67436298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.76927408 eV
energy without entropy = -380.75883953 energy(sigma->0) = -380.76579590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11138
total energy-change (2. order) :-0.5429409E+01 (-0.1491493E+00)
number of electron 674.0000009 magnetization 47.6306612
augmentation part 200.4994617 magnetization 32.3635441
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.093772 electrons x Angstroem
Tr[quadrupol] -14424.213684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction 1.354106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13939E+01 rms(broyden)= 0.13939E+01
rms(prec ) = 0.16674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6983
2.0046 1.3361 1.3361 0.5394 0.5394 0.6628 0.1196 0.3713 0.2813 0.2813
0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00615267
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403561.53597770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.47390872
PAW double counting = 62241.33349680 -60621.03448714
entropy T*S EENTRO = -0.01205896
eigenvalues EBANDS = -2373.44275461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.19868286 eV
energy without entropy = -386.18662390 energy(sigma->0) = -386.19466321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11425
total energy-change (2. order) :-0.4894286E+01 (-0.1974072E+00)
number of electron 674.0000009 magnetization 45.6687042
augmentation part 200.2600688 magnetization 30.7461888
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.259375 electrons x Angstroem
Tr[quadrupol] -14423.709860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001968 eV
added-field ion interaction 2.197717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99041E+00 rms(broyden)= 0.99039E+00
rms(prec ) = 0.11743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7235
1.9920 1.9920 1.1380 0.5660 0.5660 0.7231 0.4809 0.1196 0.3114 0.3114
0.2865 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.84805202
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403567.02792748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.79694798
PAW double counting = 62305.09814340 -60683.89017330
entropy T*S EENTRO = -0.00926218
eigenvalues EBANDS = -2370.92178641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.09296862 eV
energy without entropy = -391.08370645 energy(sigma->0) = -391.08988123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10603
total energy-change (2. order) :-0.2753287E+01 (-0.6953899E-01)
number of electron 674.0000009 magnetization 44.0658672
augmentation part 200.2493234 magnetization 29.8686629
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.335910 electrons x Angstroem
Tr[quadrupol] -14423.101735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003301 eV
added-field ion interaction 1.843984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85105E+00 rms(broyden)= 0.85104E+00
rms(prec ) = 0.98160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
2.0874 2.0874 0.9772 0.8249 0.5863 0.5863 0.1196 0.4028 0.4028 0.3714
0.3157 0.2410 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49298659
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403555.34926233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.63113579
PAW double counting = 62267.14576231 -60645.53400177
entropy T*S EENTRO = -0.01312401
eigenvalues EBANDS = -2383.23279001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.84625608 eV
energy without entropy = -393.83313207 energy(sigma->0) = -393.84188141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10399
total energy-change (2. order) :-0.1995157E+01 (-0.3252314E-01)
number of electron 674.0000009 magnetization 41.7070660
augmentation part 200.3005521 magnetization 28.1475337
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.385042 electrons x Angstroem
Tr[quadrupol] -14422.302924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004337 eV
added-field ion interaction 0.964874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78799E+00 rms(broyden)= 0.78799E+00
rms(prec ) = 0.91115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7225
2.4265 1.8012 0.9194 0.9194 0.7148 0.7148 0.5448 0.5448 0.1196 0.3553
0.2982 0.2982 0.2617 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61284010
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403537.50422664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.11822101
PAW double counting = 62225.50157219 -60603.81166700
entropy T*S EENTRO = -0.01522419
eigenvalues EBANDS = -2400.75596633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.84141349 eV
energy without entropy = -395.82618930 energy(sigma->0) = -395.83633876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11186
total energy-change (2. order) :-0.2181522E+01 (-0.4450610E-01)
number of electron 674.0000009 magnetization 38.9542158
augmentation part 200.3567033 magnetization 26.3642484
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.424489 electrons x Angstroem
Tr[quadrupol] -14421.641266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005272 eV
added-field ion interaction 1.063723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78944E+00 rms(broyden)= 0.78944E+00
rms(prec ) = 0.90848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7397
2.6252 1.7272 1.1523 1.1523 0.7451 0.7451 0.5430 0.5430 0.1196 0.3937
0.3095 0.3095 0.2887 0.2452 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71075534
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403523.04593583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.53377285
PAW double counting = 62183.82683194 -60562.09759356
entropy T*S EENTRO = -0.00984628
eigenvalues EBANDS = -2415.95395777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.02293595 eV
energy without entropy = -398.01308967 energy(sigma->0) = -398.01965386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11641
total energy-change (2. order) :-0.2212333E+01 (-0.5189218E-01)
number of electron 674.0000009 magnetization 34.0553790
augmentation part 200.3744645 magnetization 22.4402502
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.394803 electrons x Angstroem
Tr[quadrupol] -14421.661123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004560 eV
added-field ion interaction 11.590813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74760E+00 rms(broyden)= 0.74760E+00
rms(prec ) = 0.86620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8109
3.1479 1.9079 1.5132 1.5132 0.7286 0.7286 0.5595 0.5595 0.5738 0.1196
0.3244 0.3244 0.3184 0.2547 0.1956 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.23855707
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403514.99439957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.98188048
PAW double counting = 62126.71193278 -60504.68768364
entropy T*S EENTRO = -0.00350731
eigenvalues EBANDS = -2435.49508652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.23526936 eV
energy without entropy = -400.23176205 energy(sigma->0) = -400.23410025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12809
total energy-change (2. order) :-0.3869972E+01 (-0.1234757E+00)
number of electron 674.0000009 magnetization 28.8306887
augmentation part 200.2758450 magnetization 18.9089667
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.380956 electrons x Angstroem
Tr[quadrupol] -14422.036335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004246 eV
added-field ion interaction 13.457564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54427E+00 rms(broyden)= 0.54426E+00
rms(prec ) = 0.58480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
4.0805 2.1484 1.6093 1.6093 0.7616 0.7616 0.5626 0.5626 0.5845 0.1196
0.4157 0.3297 0.3128 0.3128 0.2554 0.1956 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.10562225
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403521.57355429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.99679239
PAW double counting = 61986.06885974 -60362.87286707
entropy T*S EENTRO = -0.01859631
eigenvalues EBANDS = -2432.82453565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.10524158 eV
energy without entropy = -404.08664527 energy(sigma->0) = -404.09904281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12852
total energy-change (2. order) :-0.4460726E+01 (-0.1218353E+00)
number of electron 674.0000009 magnetization 26.0019450
augmentation part 200.0932721 magnetization 18.0911360
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.307378 electrons x Angstroem
Tr[quadrupol] -14423.180911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002764 eV
added-field ion interaction 12.692579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43836E+00 rms(broyden)= 0.43835E+00
rms(prec ) = 0.44363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8742
4.3774 2.2904 1.6686 1.6686 0.7872 0.7872 0.5624 0.5624 0.5233 0.5233
0.1196 0.3253 0.3095 0.3095 0.2854 0.2484 0.1963 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.34211861
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403540.51236949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36483661
PAW double counting = 61829.53006231 -60205.08549441
entropy T*S EENTRO = -0.02367829
eigenvalues EBANDS = -2415.19448044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.56596774 eV
energy without entropy = -408.54228945 energy(sigma->0) = -408.55807498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11534
total energy-change (2. order) :-0.2012425E+01 (-0.3351646E-01)
number of electron 674.0000009 magnetization 25.4155426
augmentation part 200.0324017 magnetization 18.8454886
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.215851 electrons x Angstroem
Tr[quadrupol] -14423.934910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001363 eV
added-field ion interaction 8.269109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45186E+00 rms(broyden)= 0.45185E+00
rms(prec ) = 0.45569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8334
4.3552 2.2578 1.6491 1.6491 0.7832 0.7832 0.5623 0.5623 0.5372 0.5372
0.1196 0.3131 0.3131 0.3246 0.2918 0.2511 0.1962 0.1919 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.92004925
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403551.70559244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.64257377
PAW double counting = 61760.26708016 -60135.56355893
entropy T*S EENTRO = -0.03039518
eigenvalues EBANDS = -2400.12158693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.57839294 eV
energy without entropy = -410.54799776 energy(sigma->0) = -410.56826121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10477
total energy-change (2. order) :-0.3185535E+00 (-0.2719898E-02)
number of electron 674.0000009 magnetization 26.5404242
augmentation part 200.0282156 magnetization 20.2664484
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.192488 electrons x Angstroem
Tr[quadrupol] -14424.119719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001084 eV
added-field ion interaction 7.374094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45014E+00 rms(broyden)= 0.45014E+00
rms(prec ) = 0.45300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8444
4.3779 2.2166 1.6043 1.6043 0.9707 0.7787 0.7787 0.5619 0.5619 0.5847
0.5847 0.1196 0.3229 0.3229 0.3198 0.3198 0.2524 0.2192 0.1960 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.02531397
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403554.22270720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35811149
PAW double counting = 61749.10162634 -60124.39155856
entropy T*S EENTRO = -0.03114888
eigenvalues EBANDS = -2396.74962095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89694644 eV
energy without entropy = -410.86579756 energy(sigma->0) = -410.88656348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) : 0.4338056E+00 (-0.2766373E-02)
number of electron 674.0000009 magnetization 28.7353532
augmentation part 200.0520421 magnetization 21.7874215
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.237481 electrons x Angstroem
Tr[quadrupol] -14423.666438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001650 eV
added-field ion interaction 9.097756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44317E+00 rms(broyden)= 0.44317E+00
rms(prec ) = 0.44817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8818
4.5669 2.0296 2.2151 1.5732 1.5732 0.7688 0.7688 0.5610 0.5610 0.6442
0.6442 0.1196 0.3615 0.3615 0.3159 0.3159 0.2946 0.2543 0.2029 0.1957
0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.74841009
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403546.92740297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75646838
PAW double counting = 61766.25134486 -60141.57888263
entropy T*S EENTRO = -0.02832916
eigenvalues EBANDS = -2405.69778680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.46314088 eV
energy without entropy = -410.43481172 energy(sigma->0) = -410.45369783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12048
total energy-change (2. order) : 0.5968274E+00 (-0.9516606E-02)
number of electron 674.0000009 magnetization 31.6979041
augmentation part 200.1173335 magnetization 23.3896729
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.316102 electrons x Angstroem
Tr[quadrupol] -14422.625099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002923 eV
added-field ion interaction 12.109671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42820E+00 rms(broyden)= 0.42819E+00
rms(prec ) = 0.43495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0085
5.3645 4.0966 2.2257 1.5630 1.5630 0.8970 0.8970 0.5604 0.5604 0.6804
0.6804 0.5892 0.1196 0.3570 0.3195 0.3195 0.3257 0.2551 0.2510 0.1961
0.1922 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.75905105
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403527.69807152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.39616795
PAW double counting = 61789.56869095 -60164.97410721
entropy T*S EENTRO = -0.01601258
eigenvalues EBANDS = -2427.91506947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.86631348 eV
energy without entropy = -409.85030090 energy(sigma->0) = -409.86097595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14154
total energy-change (2. order) :-0.2834765E+00 (-0.2249162E-01)
number of electron 674.0000009 magnetization 35.1597089
augmentation part 200.1931976 magnetization 25.5918562
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.392128 electrons x Angstroem
Tr[quadrupol] -14421.178306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004498 eV
added-field ion interaction 15.022194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55112E+00 rms(broyden)= 0.55111E+00
rms(prec ) = 0.56364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0186
5.2596 5.2131 2.2199 1.5583 1.5583 0.9395 0.9395 0.5605 0.5605 0.6690
0.6690 0.5687 0.1196 0.3691 0.3203 0.3203 0.3247 0.2560 0.2560 0.1957
0.1957 0.1775 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.66999906
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403497.43112601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63196760
PAW double counting = 61794.29817446 -60169.78053569
entropy T*S EENTRO = -0.01260290
eigenvalues EBANDS = -2461.53870382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.14978993 eV
energy without entropy = -410.13718703 energy(sigma->0) = -410.14558897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12065
total energy-change (2. order) : 0.6229657E+00 (-0.8615862E-02)
number of electron 674.0000009 magnetization 21.7919109
augmentation part 200.2037089 magnetization 11.4044761
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.501020 electrons x Angstroem
Tr[quadrupol] -14420.031683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007344 eV
added-field ion interaction 19.193753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67458E+00 rms(broyden)= 0.67458E+00
rms(prec ) = 0.68865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
7.3980 2.2225 1.6361 1.6361 1.6327 1.6327 0.9065 0.9065 0.5607 0.5607
0.7445 0.6595 0.6595 0.1196 0.3697 0.3455 0.3193 0.3193 0.3113 0.2562
0.2447 0.1961 0.1916 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.83871330
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403478.07150089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49344713
PAW double counting = 61823.15321163 -60198.69794539
entropy T*S EENTRO = -0.00606445
eigenvalues EBANDS = -2485.24972296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52682426 eV
energy without entropy = -409.52075982 energy(sigma->0) = -409.52480278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16029
total energy-change (2. order) :-0.1710597E+01 (-0.1549618E+00)
number of electron 674.0000009 magnetization 13.2653605
augmentation part 200.1414428 magnetization 7.2572298
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.048196 electrons x Angstroem
Tr[quadrupol] -14424.734961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction 1.846344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55157E+00 rms(broyden)= 0.55154E+00
rms(prec ) = 0.57216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
11.9541 1.8834 1.8834 2.1873 1.7745 1.7745 1.0470 1.0470 0.5608 0.5608
0.6604 0.6604 0.5905 0.5905 0.1196 0.3465 0.3403 0.3175 0.3175 0.2927
0.2548 0.2437 0.1961 0.1917 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.49857919
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403550.70449146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55842791
PAW double counting = 61686.10100262 -60061.46528197
entropy T*S EENTRO = -0.02766275
eigenvalues EBANDS = -2395.21103229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23742140 eV
energy without entropy = -411.20975864 energy(sigma->0) = -411.22820048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15199
total energy-change (2. order) :-0.9398780E+00 (-0.6667479E-01)
number of electron 674.0000009 magnetization 9.3431376
augmentation part 200.0090372 magnetization 7.1301251
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.264850 electrons x Angstroem
Tr[quadrupol] -14428.795029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002052 eV
added-field ion interaction -5.404964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63157E+00 rms(broyden)= 0.63154E+00
rms(prec ) = 0.65889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
13.3993 2.1914 1.9331 1.9331 1.8099 1.8099 1.0435 1.0435 0.5608 0.5608
0.6593 0.6593 0.5886 0.5886 0.1196 0.3457 0.3457 0.3133 0.3133 0.3018
0.2571 0.2489 0.2189 0.1961 0.1916 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.24528719
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403609.82907538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70383674
PAW double counting = 61622.74544837 -59998.48298669
entropy T*S EENTRO = -0.00757904
eigenvalues EBANDS = -2328.56526795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.17729940 eV
energy without entropy = -412.16972036 energy(sigma->0) = -412.17477306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12766
total energy-change (2. order) :-0.1520720E+01 (-0.1226808E-01)
number of electron 674.0000009 magnetization 5.4629728
augmentation part 199.9802443 magnetization 4.1810409
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.412743 electrons x Angstroem
Tr[quadrupol] -14430.885871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004984 eV
added-field ion interaction -3.497228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49312E+00 rms(broyden)= 0.49311E+00
rms(prec ) = 0.51561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
14.7362 2.1918 1.9696 1.9696 1.8194 1.8194 1.0234 1.0234 0.5608 0.5608
0.6416 0.6416 0.5976 0.5976 0.3994 0.3994 0.1196 0.3217 0.3217 0.3135
0.2909 0.2543 0.2400 0.1735 0.1961 0.1923 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15009199
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403633.78974555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16732645
PAW double counting = 61601.82203248 -59977.81416619
entropy T*S EENTRO = 0.01179478
eigenvalues EBANDS = -2306.25839039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69801906 eV
energy without entropy = -413.70981385 energy(sigma->0) = -413.70195066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11848
total energy-change (2. order) :-0.5828499E+00 (-0.8272630E-02)
number of electron 674.0000009 magnetization 3.8136690
augmentation part 199.9968359 magnetization 2.9159720
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.484844 electrons x Angstroem
Tr[quadrupol] -14431.411608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006877 eV
added-field ion interaction -22.913841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38003E+00 rms(broyden)= 0.38003E+00
rms(prec ) = 0.42257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
16.0037 2.1329 1.9138 1.9138 1.8960 1.8960 1.0018 1.0018 0.7139 0.6855
0.6855 0.5603 0.5603 0.5888 0.5284 0.5284 0.1196 0.3445 0.3445 0.3165
0.3165 0.2899 0.2547 0.2434 0.1961 0.1917 0.1738 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.73158540
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403649.10762310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56899964
PAW double counting = 61583.51308739 -59959.82064508
entropy T*S EENTRO = 0.00951816
eigenvalues EBANDS = -2271.18882873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28086896 eV
energy without entropy = -414.29038712 energy(sigma->0) = -414.28404168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) :-0.7035841E-01 (-0.2627356E-02)
number of electron 674.0000009 magnetization 3.7839805
augmentation part 200.0338828 magnetization 3.1979743
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.518121 electrons x Angstroem
Tr[quadrupol] -14431.193733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007854 eV
added-field ion interaction -35.307698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32804E+00 rms(broyden)= 0.32804E+00
rms(prec ) = 0.35990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
18.4118 2.0201 2.0201 2.0310 2.0310 1.8886 1.1208 1.1208 0.9368 0.9368
0.5607 0.5607 0.6162 0.6162 0.6540 0.6540 0.1196 0.3671 0.3671 0.3178
0.3178 0.3221 0.2852 0.2546 0.2423 0.1961 0.1916 0.1739 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.33675240
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403647.04023914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41637675
PAW double counting = 61591.95718478 -59968.68649742
entropy T*S EENTRO = 0.00283050
eigenvalues EBANDS = -2260.35067261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35122738 eV
energy without entropy = -414.35405787 energy(sigma->0) = -414.35217088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11122
total energy-change (2. order) :-0.4450021E+00 (-0.3546104E-02)
number of electron 674.0000009 magnetization 3.4292245
augmentation part 200.1022103 magnetization 2.8489486
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.563453 electrons x Angstroem
Tr[quadrupol] -14431.617855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009288 eV
added-field ion interaction -19.904419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28457E+00 rms(broyden)= 0.28456E+00
rms(prec ) = 0.30686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
20.4623 2.1967 2.1967 2.0470 2.0470 1.5742 1.2550 1.2550 0.9836 0.9836
0.5607 0.5607 0.6412 0.6412 0.5753 0.5753 0.4918 0.1196 0.3765 0.3204
0.3204 0.3152 0.2958 0.2641 0.2543 0.2424 0.1961 0.1917 0.1739 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.73859691
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403623.99252248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81810613
PAW double counting = 61641.01349808 -60018.54930390
entropy T*S EENTRO = 0.00219804
eigenvalues EBANDS = -2297.83983957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79622944 eV
energy without entropy = -414.79842747 energy(sigma->0) = -414.79696212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10622
total energy-change (2. order) :-0.2429948E+00 (-0.1814930E-02)
number of electron 674.0000009 magnetization 2.8526704
augmentation part 200.1296920 magnetization 2.3413579
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.572299 electrons x Angstroem
Tr[quadrupol] -14432.073672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009582 eV
added-field ion interaction -9.971749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25226E+00 rms(broyden)= 0.25226E+00
rms(prec ) = 0.27672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
21.3262 2.3534 2.3534 1.9752 1.9752 1.3918 1.3085 1.3085 1.0508 1.0508
0.5607 0.5607 0.6677 0.6677 0.5710 0.5710 0.5763 0.1196 0.3948 0.3416
0.3416 0.3153 0.3153 0.2871 0.2547 0.2433 0.2339 0.1961 0.1917 0.1739
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.67097312
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403614.21745315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46531069
PAW double counting = 61662.93581410 -60040.86297707
entropy T*S EENTRO = 0.00168987
eigenvalues EBANDS = -2317.04561917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03922425 eV
energy without entropy = -415.04091412 energy(sigma->0) = -415.03978754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.8790076E-01 (-0.1189314E-02)
number of electron 674.0000009 magnetization 2.3821894
augmentation part 200.1413205 magnetization 2.0154985
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.519886 electrons x Angstroem
Tr[quadrupol] -14431.373288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007907 eV
added-field ion interaction -24.569921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25035E+00 rms(broyden)= 0.25034E+00
rms(prec ) = 0.29702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
21.7725 2.4773 2.4773 1.8669 1.8669 1.3927 1.3927 1.2936 1.1082 1.1082
0.7062 0.7062 0.5607 0.5607 0.5868 0.5868 0.5715 0.4335 0.1196 0.3488
0.3488 0.3152 0.3152 0.2912 0.2638 0.2542 0.2422 0.1961 0.1739 0.1918
0.1918 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.07447586
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403610.68973637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.28129455
PAW double counting = 61671.43350258 -60049.57123146
entropy T*S EENTRO = 0.00130873
eigenvalues EBANDS = -2305.66977626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12712501 eV
energy without entropy = -415.12843374 energy(sigma->0) = -415.12756125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10590
total energy-change (2. order) :-0.5596627E-01 (-0.1042139E-02)
number of electron 674.0000009 magnetization 2.2053340
augmentation part 200.1552033 magnetization 1.9281653
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.542219 electrons x Angstroem
Tr[quadrupol] -14431.923074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008601 eV
added-field ion interaction -12.683193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17002E+00 rms(broyden)= 0.17001E+00
rms(prec ) = 0.19545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
22.4270 2.5390 2.5390 1.7482 1.7482 1.4909 1.4909 1.4930 1.1393 1.1393
0.7462 0.7462 0.5606 0.5606 0.6107 0.6107 0.5781 0.5781 0.1196 0.3667
0.3667 0.3172 0.3172 0.3231 0.2852 0.2555 0.2434 0.2469 0.1961 0.1917
0.1739 0.1652 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.96050938
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403601.82549311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08174463
PAW double counting = 61683.81313009 -60062.20798528
entropy T*S EENTRO = -0.00012085
eigenvalues EBANDS = -2326.01791349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18309128 eV
energy without entropy = -415.18297043 energy(sigma->0) = -415.18305100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10669
total energy-change (2. order) :-0.3344475E+00 (-0.7823413E-03)
number of electron 674.0000009 magnetization 2.1765765
augmentation part 200.1655882 magnetization 1.9250588
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.488835 electrons x Angstroem
Tr[quadrupol] -14430.934105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006991 eV
added-field ion interaction -21.643984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13801E+00 rms(broyden)= 0.13801E+00
rms(prec ) = 0.16022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
22.6948 2.5439 2.5439 1.7302 1.7302 1.8133 1.4835 1.4835 1.1269 1.1269
0.7472 0.7472 0.5606 0.5606 0.6319 0.6319 0.5794 0.5794 0.1196 0.3751
0.3751 0.3223 0.3223 0.3193 0.3193 0.2882 0.2549 0.2424 0.2477 0.1961
0.1917 0.1739 0.1654 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.00132877
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403587.10450595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64464177
PAW double counting = 61687.99770600 -60066.45881728
entropy T*S EENTRO = -0.00063543
eigenvalues EBANDS = -2331.61029400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51753876 eV
energy without entropy = -415.51690333 energy(sigma->0) = -415.51732695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) :-0.1530560E+00 (-0.3134469E-03)
number of electron 674.0000009 magnetization 2.0941809
augmentation part 200.1714967 magnetization 1.8336896
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.452982 electrons x Angstroem
Tr[quadrupol] -14430.160511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006003 eV
added-field ion interaction -25.462651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11963E+00 rms(broyden)= 0.11963E+00
rms(prec ) = 0.13715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
22.8681 2.7331 2.7331 2.0681 1.7346 1.7346 1.4600 1.4600 1.1259 1.1259
0.8080 0.8080 0.5607 0.5607 0.6868 0.6868 0.5746 0.5746 0.5849 0.1196
0.4038 0.3685 0.3391 0.3170 0.3170 0.3048 0.2830 0.2547 0.2409 0.2402
0.1961 0.1917 0.1739 0.1650 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.18364965
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403573.93633354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43752432
PAW double counting = 61686.05295582 -60064.45663874
entropy T*S EENTRO = -0.00070089
eigenvalues EBANDS = -2340.96408878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67059480 eV
energy without entropy = -415.66989391 energy(sigma->0) = -415.67036117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11395
total energy-change (2. order) :-0.1738877E+00 (-0.5191380E-03)
number of electron 674.0000009 magnetization 1.9836307
augmentation part 200.1835452 magnetization 1.7133405
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.406513 electrons x Angstroem
Tr[quadrupol] -14429.253724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004835 eV
added-field ion interaction -24.063454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92284E-01 rms(broyden)= 0.92283E-01
rms(prec ) = 0.99798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
22.9132 2.9524 2.9524 2.1020 1.7568 1.7568 1.4674 1.4674 1.1015 1.1015
0.8914 0.8914 0.5607 0.5607 0.7066 0.7066 0.5867 0.5867 0.5998 0.4909
0.1196 0.3578 0.3578 0.3172 0.3172 0.3218 0.2853 0.2553 0.2416 0.2463
0.2463 0.1961 0.1917 0.1739 0.1651 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.58401556
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403550.97198969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18259837
PAW double counting = 61687.71601860 -60066.06363313
entropy T*S EENTRO = -0.00050307
eigenvalues EBANDS = -2365.30402646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84448248 eV
energy without entropy = -415.84397940 energy(sigma->0) = -415.84431479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11411
total energy-change (2. order) :-0.1232532E+00 (-0.4688166E-03)
number of electron 674.0000009 magnetization 1.7866556
augmentation part 200.1965068 magnetization 1.5189845
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.362183 electrons x Angstroem
Tr[quadrupol] -14428.468326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003838 eV
added-field ion interaction -21.439336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72068E-01 rms(broyden)= 0.72067E-01
rms(prec ) = 0.75353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
22.9333 3.3682 3.3682 1.7896 1.7896 2.0392 1.4939 1.4939 1.0352 1.0352
1.0158 1.0158 0.7751 0.7751 0.5607 0.5607 0.6355 0.6355 0.6275 0.6275
0.1196 0.3688 0.3688 0.3172 0.3172 0.3274 0.2937 0.2833 0.2548 0.2421
0.2421 0.1961 0.1917 0.1739 0.1796 0.1651 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.20912958
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403528.87693486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97739123
PAW double counting = 61695.95414542 -60074.32591071
entropy T*S EENTRO = -0.00073051
eigenvalues EBANDS = -2389.91786318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96773565 eV
energy without entropy = -415.96700515 energy(sigma->0) = -415.96749215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12235
total energy-change (2. order) :-0.5750384E-01 (-0.7353118E-03)
number of electron 674.0000009 magnetization 1.4144724
augmentation part 200.2154405 magnetization 1.1634517
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.296958 electrons x Angstroem
Tr[quadrupol] -14427.467139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002580 eV
added-field ion interaction -16.692365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55005E-01 rms(broyden)= 0.55002E-01
rms(prec ) = 0.56707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
23.0649 3.7145 3.7145 1.8044 1.8044 1.7687 1.7687 1.3777 1.3777 1.1995
1.1995 0.8123 0.8123 0.5607 0.5607 0.7225 0.6577 0.6577 0.6444 0.6444
0.1196 0.3797 0.3797 0.3171 0.3171 0.3376 0.3376 0.2894 0.2803 0.2546
0.2413 0.2413 0.1961 0.1917 0.1739 0.1651 0.1671 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.95735879
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403498.66496749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81055801
PAW double counting = 61711.58721240 -60090.04551649
entropy T*S EENTRO = -0.00114629
eigenvalues EBANDS = -2424.68177578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02523949 eV
energy without entropy = -416.02409320 energy(sigma->0) = -416.02485740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12232
total energy-change (2. order) :-0.6092705E-01 (-0.7273293E-03)
number of electron 674.0000009 magnetization 0.9057100
augmentation part 200.2383069 magnetization 0.7084840
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.226685 electrons x Angstroem
Tr[quadrupol] -14426.412055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001503 eV
added-field ion interaction -12.065897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49024E-01 rms(broyden)= 0.49021E-01
rms(prec ) = 0.53529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
23.4223 4.0389 3.5412 2.1186 2.1186 1.8129 1.8129 1.2886 1.2886 1.2709
1.2709 0.8441 0.8441 0.7851 0.5607 0.5607 0.6889 0.6889 0.6218 0.6218
0.5874 0.1196 0.3729 0.3729 0.3173 0.3173 0.3327 0.3092 0.2891 0.2720
0.2547 0.2416 0.2407 0.1961 0.1917 0.1739 0.1651 0.1668 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.58490334
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403467.22732054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64324075
PAW double counting = 61726.91527311 -60105.48981258
entropy T*S EENTRO = -0.00141324
eigenvalues EBANDS = -2460.52407473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08616654 eV
energy without entropy = -416.08475331 energy(sigma->0) = -416.08569546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11965
total energy-change (2. order) :-0.7714534E-01 (-0.6573096E-03)
number of electron 674.0000009 magnetization 0.4608586
augmentation part 200.2576660 magnetization 0.3428379
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.175576 electrons x Angstroem
Tr[quadrupol] -14425.403590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000902 eV
added-field ion interaction -8.297786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44546E-01 rms(broyden)= 0.44544E-01
rms(prec ) = 0.46832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4477
23.8463 5.8290 2.6351 2.6351 2.3061 1.8135 1.8135 1.3502 1.3502 1.1654
1.1654 0.9017 0.9017 0.5607 0.5607 0.7329 0.7329 0.7295 0.6520 0.6520
0.6605 0.4464 0.1196 0.3647 0.3647 0.3170 0.3170 0.3300 0.3046 0.2865
0.2650 0.2546 0.2413 0.2413 0.1961 0.1917 0.1739 0.1651 0.1666 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.35361592
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403439.75564375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49621325
PAW double counting = 61730.58648258 -60109.18909005
entropy T*S EENTRO = -0.00178443
eigenvalues EBANDS = -2491.66614276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16331189 eV
energy without entropy = -416.16152746 energy(sigma->0) = -416.16271708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11783
total energy-change (2. order) :-0.4627815E-01 (-0.5886995E-03)
number of electron 674.0000009 magnetization 0.1427416
augmentation part 200.2652558 magnetization 0.0928738
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.137147 electrons x Angstroem
Tr[quadrupol] -14424.531718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000550 eV
added-field ion interaction -6.072417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37588E-01 rms(broyden)= 0.37586E-01
rms(prec ) = 0.40137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
24.2403 6.8715 2.7510 2.7510 2.5469 1.8100 1.8100 1.3649 1.3649 1.0664
1.0664 1.0232 1.0232 0.8516 0.8516 0.5607 0.5607 0.6662 0.6662 0.6339
0.6339 0.5699 0.1196 0.3711 0.3711 0.3172 0.3172 0.3374 0.3235 0.2895
0.2822 0.2539 0.2539 0.2412 0.2412 0.1961 0.1917 0.1739 0.1651 0.1666
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.57933670
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403419.33393758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41981645
PAW double counting = 61732.38034008 -60110.95720817
entropy T*S EENTRO = -0.00184035
eigenvalues EBANDS = -2514.30913452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20959003 eV
energy without entropy = -416.20774968 energy(sigma->0) = -416.20897658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11380
total energy-change (2. order) :-0.4888962E-01 (-0.4327907E-03)
number of electron 674.0000009 magnetization -0.0008604
augmentation part 200.2580861 magnetization 0.0009394
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.126711 electrons x Angstroem
Tr[quadrupol] -14424.152235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction -5.232293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25805E-01 rms(broyden)= 0.25805E-01
rms(prec ) = 0.27915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
24.4544 7.0809 2.9501 2.9501 2.5098 1.8098 1.8098 1.3391 1.3391 1.2497
1.2497 1.0188 1.0188 0.8578 0.8578 0.5607 0.5607 0.6865 0.6865 0.6263
0.6263 0.5657 0.5657 0.1196 0.3713 0.3713 0.3172 0.3172 0.3331 0.3170
0.2909 0.2787 0.2547 0.2488 0.2413 0.2413 0.1961 0.1917 0.1739 0.1651
0.1666 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.41954083
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403412.69044357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38487575
PAW double counting = 61734.47541734 -60113.02010367
entropy T*S EENTRO = -0.00179458
eigenvalues EBANDS = -2521.83900912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25847966 eV
energy without entropy = -416.25668508 energy(sigma->0) = -416.25788147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11236
total energy-change (2. order) :-0.4413141E-01 (-0.2548446E-03)
number of electron 674.0000009 magnetization -0.1472005
augmentation part 200.2490732 magnetization -0.1171754
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.143206 electrons x Angstroem
Tr[quadrupol] -14424.219261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction -5.486132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18878E-01 rms(broyden)= 0.18878E-01
rms(prec ) = 0.20604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
24.7178 7.3058 3.3074 3.3074 1.8099 1.8099 1.9569 1.9569 1.3131 1.3131
1.3471 1.0219 1.0219 0.8659 0.8659 0.5607 0.5607 0.7064 0.7064 0.6390
0.6390 0.6680 0.6072 0.1196 0.3877 0.3648 0.3648 0.3174 0.3174 0.3231
0.3144 0.2901 0.2762 0.2547 0.2476 0.2413 0.2413 0.1961 0.1917 0.1739
0.1651 0.1666 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.16557143
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403416.08152356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36560251
PAW double counting = 61732.73722313 -60111.27557519
entropy T*S EENTRO = -0.00169941
eigenvalues EBANDS = -2518.22524734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30261107 eV
energy without entropy = -416.30091166 energy(sigma->0) = -416.30204460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11599
total energy-change (2. order) :-0.4384684E-01 (-0.2457837E-03)
number of electron 674.0000009 magnetization -0.1686390
augmentation part 200.2406547 magnetization -0.1067940
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.166656 electrons x Angstroem
Tr[quadrupol] -14424.318821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000813 eV
added-field ion interaction -6.384476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15885E-01 rms(broyden)= 0.15884E-01
rms(prec ) = 0.16710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
24.8524 7.9498 3.4174 3.4174 2.1896 2.1896 1.8099 1.8099 1.3116 1.3116
1.1302 1.0808 1.0808 0.8721 0.8721 0.5607 0.5607 0.7334 0.7334 0.6605
0.6605 0.6604 0.6604 0.5320 0.1196 0.3699 0.3699 0.3172 0.3172 0.3349
0.3349 0.3066 0.2883 0.2763 0.2547 0.2469 0.2412 0.2412 0.1961 0.1917
0.1739 0.1651 0.1666 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.26701528
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403420.64439081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34515489
PAW double counting = 61727.48438667 -60106.00467143
entropy T*S EENTRO = -0.00160628
eigenvalues EBANDS = -2512.80538358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34645790 eV
energy without entropy = -416.34485162 energy(sigma->0) = -416.34592248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.3371732E-01 (-0.8970466E-04)
number of electron 674.0000009 magnetization -0.1313109
augmentation part 200.2373624 magnetization -0.0670459
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.172705 electrons x Angstroem
Tr[quadrupol] -14424.272094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000873 eV
added-field ion interaction -6.616226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13864E-01 rms(broyden)= 0.13864E-01
rms(prec ) = 0.14684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
24.8878 8.8746 2.8017 2.3234 2.3234 1.7097 1.7097 2.0384 1.2079 1.2079
1.0359 1.0359 0.8562 0.8562 0.7965 0.6337 0.6337 0.5980 0.5980 0.4588
0.1131 0.3966 0.3916 0.3280 0.3280 0.3186 0.3186 0.1735 0.1651 0.1694
0.1675 0.1958 0.1935 0.2867 0.2800 0.2660 0.2597 0.2365 0.2465 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.03520538
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403420.70001351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31676051
PAW double counting = 61725.48826473 -60103.99211779
entropy T*S EENTRO = -0.00157853
eigenvalues EBANDS = -2512.53973336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38017522 eV
energy without entropy = -416.37859669 energy(sigma->0) = -416.37964904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11593
total energy-change (2. order) :-0.5102846E-01 (-0.1213585E-03)
number of electron 674.0000009 magnetization -0.0595079
augmentation part 200.2328831 magnetization -0.0086510
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.184240 electrons x Angstroem
Tr[quadrupol] -14424.293466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000993 eV
added-field ion interaction -7.058113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99441E-02 rms(broyden)= 0.99434E-02
rms(prec ) = 0.10563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5532
24.8801 9.7944 2.7908 2.4235 2.4235 1.7069 1.7069 2.0787 1.2083 1.2083
1.0431 1.0096 1.0096 0.8597 0.8597 0.7794 0.6223 0.6223 0.5830 0.5830
0.4511 0.1145 0.3852 0.3745 0.3305 0.3305 0.3233 0.1735 0.1693 0.1675
0.1651 0.1958 0.1932 0.3056 0.2816 0.2778 0.2625 0.2619 0.2366 0.2414
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.59319781
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403422.56809714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27391708
PAW double counting = 61724.52256629 -60103.02284619
entropy T*S EENTRO = -0.00167165
eigenvalues EBANDS = -2510.24130724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43120368 eV
energy without entropy = -416.42953203 energy(sigma->0) = -416.43064647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.4636016E-01 (-0.6705691E-04)
number of electron 674.0000009 magnetization -0.0298530
augmentation part 200.2322915 magnetization -0.0025947
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.189811 electrons x Angstroem
Tr[quadrupol] -14424.271034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001054 eV
added-field ion interaction -6.705223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74810E-02 rms(broyden)= 0.74804E-02
rms(prec ) = 0.90446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5609
24.9063 10.5159 2.7604 2.4536 2.4536 2.2353 1.7041 1.7041 1.5214 1.2387
1.2387 1.0275 1.0275 0.8199 0.8199 0.8025 0.6263 0.6263 0.5855 0.5855
0.4769 0.4181 0.1157 0.3850 0.3500 0.3284 0.3284 0.3292 0.1734 0.1652
0.1692 0.1676 0.1931 0.1958 0.3053 0.2825 0.2711 0.2634 0.2634 0.2370
0.2464 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.94602667
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403422.34564649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23012680
PAW double counting = 61723.88117825 -60102.38116218
entropy T*S EENTRO = -0.00178496
eigenvalues EBANDS = -2510.81933929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47756384 eV
energy without entropy = -416.47577888 energy(sigma->0) = -416.47696885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10680
total energy-change (2. order) :-0.3222010E-01 (-0.3615741E-04)
number of electron 674.0000009 magnetization -0.0179242
augmentation part 200.2329331 magnetization -0.0040882
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.194970 electrons x Angstroem
Tr[quadrupol] -14424.053658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001112 eV
added-field ion interaction -10.959462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53734E-02 rms(broyden)= 0.53730E-02
rms(prec ) = 0.68922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5695
24.8647 11.1320 2.5537 2.5537 2.5911 2.7142 1.6964 1.6964 1.7178 1.2531
1.2531 1.0496 1.0496 0.8377 0.8377 0.8181 0.6160 0.6160 0.6214 0.6214
0.6086 0.4481 0.1161 0.3925 0.3737 0.3357 0.3357 0.3236 0.1734 0.1652
0.1694 0.1675 0.1933 0.1958 0.3047 0.2967 0.2817 0.2643 0.2643 0.2612
0.2373 0.2463 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.69172974
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403422.58498969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19956346
PAW double counting = 61723.41156215 -60101.91639550
entropy T*S EENTRO = -0.00183650
eigenvalues EBANDS = -2506.32245495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50978394 eV
energy without entropy = -416.50794744 energy(sigma->0) = -416.50917177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9776
total energy-change (2. order) :-0.1146905E-01 (-0.1601992E-04)
number of electron 674.0000009 magnetization -0.0036395
augmentation part 200.2329722 magnetization 0.0037753
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.201897 electrons x Angstroem
Tr[quadrupol] -14424.088759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001193 eV
added-field ion interaction -11.348879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50855E-02 rms(broyden)= 0.50852E-02
rms(prec ) = 0.65231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5697
24.7329 11.5940 3.1111 2.7732 2.5753 2.5753 1.7030 1.7030 1.7206 1.2078
1.2078 1.0415 1.0415 0.9611 0.8610 0.8610 0.7733 0.6254 0.6254 0.5949
0.5949 0.4635 0.4400 0.1180 0.3711 0.3711 0.3326 0.3243 0.3243 0.1734
0.1700 0.1653 0.1675 0.1931 0.1959 0.3038 0.2815 0.2815 0.2624 0.2624
0.2560 0.2463 0.2402 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.30223250
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403423.81686822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19108818
PAW double counting = 61722.66280284 -60101.16889086
entropy T*S EENTRO = -0.00184938
eigenvalues EBANDS = -2504.70280540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52125299 eV
energy without entropy = -416.51940361 energy(sigma->0) = -416.52063653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9511
total energy-change (2. order) :-0.4504625E-02 (-0.1086454E-04)
number of electron 674.0000009 magnetization 0.0178543
augmentation part 200.2321630 magnetization 0.0201576
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.209569 electrons x Angstroem
Tr[quadrupol] -14424.183362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001285 eV
added-field ion interaction -11.154832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37768E-02 rms(broyden)= 0.37765E-02
rms(prec ) = 0.51401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
18.9316 9.0324 3.5117 2.1086 1.9789 1.9789 1.4770 1.4770 1.4516 1.1392
1.1392 1.0492 1.0492 0.6651 0.6651 0.7137 0.5515 0.5515 0.5726 0.5303
0.1156 0.3986 0.3634 0.1657 0.1677 0.1737 0.1857 0.1872 0.2159 0.3410
0.3272 0.3186 0.3099 0.2952 0.2796 0.2707 0.2509 0.2413 0.2467 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.49618637
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403425.72270959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19143477
PAW double counting = 61721.92176646 -60100.42674821
entropy T*S EENTRO = -0.00186132
eigenvalues EBANDS = -2502.99686346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52575762 eV
energy without entropy = -416.52389630 energy(sigma->0) = -416.52513718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7629
total energy-change (2. order) :-0.3607185E-03 (-0.2976760E-05)
number of electron 674.0000009 magnetization 0.0039469
augmentation part 200.2323268 magnetization 0.0023325
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.211663 electrons x Angstroem
Tr[quadrupol] -14424.256616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001311 eV
added-field ion interaction -10.634781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21989E-02 rms(broyden)= 0.21985E-02
rms(prec ) = 0.26695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
18.9403 9.2581 3.7790 2.2067 2.2067 1.4987 1.4987 1.7149 1.5870 1.2706
1.1328 1.1328 0.9562 0.6930 0.6930 0.7414 0.6244 0.5565 0.5565 0.5300
0.4723 0.1072 0.3933 0.3643 0.1656 0.1676 0.1737 0.1813 0.1900 0.2159
0.3401 0.3278 0.3125 0.3097 0.2954 0.2796 0.2708 0.2506 0.2465 0.2411
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.01621155
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403426.79646397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19514066
PAW double counting = 61721.85368104 -60100.35769861
entropy T*S EENTRO = -0.00184014
eigenvalues EBANDS = -2502.44818622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52611833 eV
energy without entropy = -416.52427820 energy(sigma->0) = -416.52550496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7184
total energy-change (2. order) :-0.9296507E-03 (-0.2084410E-05)
number of electron 674.0000009 magnetization -0.0129771
augmentation part 200.2322077 magnetization -0.0125599
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.214388 electrons x Angstroem
Tr[quadrupol] -14424.285603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001345 eV
added-field ion interaction -10.771685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19378E-02 rms(broyden)= 0.19375E-02
rms(prec ) = 0.25537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4010
18.9392 9.6140 3.9528 2.3143 2.3143 1.5201 1.5201 1.7288 1.7288 1.3625
1.1550 1.1550 0.8567 0.8567 0.7580 0.7580 0.6336 0.5786 0.5786 0.5453
0.5266 0.1084 0.4066 0.1656 0.1676 0.1737 0.1811 0.1899 0.3659 0.3620
0.3327 0.3327 0.2158 0.3112 0.3060 0.2952 0.2796 0.2699 0.2498 0.2462
0.2417 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.87927389
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403427.46698582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19511527
PAW double counting = 61721.60689850 -60100.10959615
entropy T*S EENTRO = -0.00184168
eigenvalues EBANDS = -2501.64294935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52704798 eV
energy without entropy = -416.52520630 energy(sigma->0) = -416.52643409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7351
total energy-change (2. order) :-0.8619933E-03 (-0.2469412E-05)
number of electron 674.0000009 magnetization -0.0110302
augmentation part 200.2320957 magnetization -0.0078034
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.217274 electrons x Angstroem
Tr[quadrupol] -14424.323188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001381 eV
added-field ion interaction -10.916691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14310E-02 rms(broyden)= 0.14306E-02
rms(prec ) = 0.16864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
19.0583 10.3241 3.9917 2.3235 2.3235 2.2581 1.4805 1.4805 1.5921 1.3816
1.1171 1.1171 1.0232 1.0232 0.7219 0.7219 0.7347 0.6557 0.5675 0.5675
0.5250 0.1064 0.4699 0.3916 0.1656 0.1677 0.1737 0.1805 0.1907 0.3647
0.3562 0.2140 0.3324 0.3205 0.3106 0.2927 0.2927 0.2812 0.2696 0.2514
0.2463 0.2412 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.73423140
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403428.31694104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19526888
PAW double counting = 61721.45879006 -60099.96015443
entropy T*S EENTRO = -0.00184633
eigenvalues EBANDS = -2500.65029589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52790998 eV
energy without entropy = -416.52606365 energy(sigma->0) = -416.52729454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6717
total energy-change (2. order) :-0.5280224E-03 (-0.1442205E-05)
number of electron 674.0000009 magnetization -0.0060784
augmentation part 200.2321446 magnetization -0.0031827
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.218762 electrons x Angstroem
Tr[quadrupol] -14424.304114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001400 eV
added-field ion interaction -11.644132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12888E-02 rms(broyden)= 0.12884E-02
rms(prec ) = 0.16464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
19.0951 10.7002 4.1439 2.4764 2.3428 2.3428 1.4729 1.4729 1.5176 1.5176
1.3082 1.1033 1.1033 0.9320 0.7681 0.7132 0.7132 0.6460 0.5672 0.5672
0.5180 0.5258 0.1044 0.4042 0.3904 0.1677 0.1657 0.1905 0.1737 0.1793
0.3631 0.2155 0.3384 0.3160 0.3160 0.3130 0.3057 0.2935 0.2787 0.2696
0.2491 0.2461 0.2412 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.00677171
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403428.66544283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19493278
PAW double counting = 61721.36666248 -60099.86630686
entropy T*S EENTRO = -0.00185237
eigenvalues EBANDS = -2499.57624027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52843800 eV
energy without entropy = -416.52658564 energy(sigma->0) = -416.52782055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6169
total energy-change (2. order) :-0.2725950E-03 (-0.8331900E-06)
number of electron 674.0000009 magnetization -0.0011352
augmentation part 200.2321159 magnetization 0.0007677
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.219774 electrons x Angstroem
Tr[quadrupol] -14424.316741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001413 eV
added-field ion interaction -11.698004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74423E-03 rms(broyden)= 0.74354E-03
rms(prec ) = 0.96650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
15.0345 10.3239 3.8930 2.4261 2.4261 2.0675 1.5949 1.5949 1.4778 1.4778
1.0858 0.8736 0.8736 0.8721 0.6889 0.6264 0.6264 0.5845 0.5845 0.0922
0.4783 0.4071 0.3926 0.1656 0.1674 0.1778 0.1739 0.2014 0.3560 0.3305
0.3305 0.3021 0.2971 0.2831 0.2703 0.2568 0.2506 0.2464 0.2399 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.95288700
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403429.00477398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19518058
PAW double counting = 61721.40222866 -60099.90156454
entropy T*S EENTRO = -0.00185301
eigenvalues EBANDS = -2499.18385267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52871060 eV
energy without entropy = -416.52685759 energy(sigma->0) = -416.52809293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5336
total energy-change (2. order) :-0.1444761E-03 (-0.4721070E-06)
number of electron 674.0000009 magnetization 0.0001119
augmentation part 200.2320058 magnetization 0.0006752
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.220971 electrons x Angstroem
Tr[quadrupol] -14424.297796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001428 eV
added-field ion interaction -12.421053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42518E-03 rms(broyden)= 0.42400E-03
rms(prec ) = 0.53207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
15.2244 10.5720 4.0234 2.4067 2.4067 2.2093 1.5740 1.5740 1.5017 1.5017
1.1847 0.8650 0.8650 0.8709 0.7318 0.6264 0.6264 0.5822 0.5822 0.0920
0.4570 0.4570 0.3992 0.1656 0.1675 0.1773 0.1739 0.2013 0.3847 0.3593
0.3336 0.3336 0.2986 0.2986 0.2831 0.2700 0.2544 0.2491 0.2463 0.2399
0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.22982169
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403429.38871450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19584527
PAW double counting = 61721.49980925 -60099.99964519
entropy T*S EENTRO = -0.00185559
eigenvalues EBANDS = -2498.07715334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52885507 eV
energy without entropy = -416.52699948 energy(sigma->0) = -416.52823654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4177
total energy-change (2. order) :-0.4562851E-04 (-0.1851643E-06)
number of electron 674.0000009 magnetization 0.0014079
augmentation part 200.2319734 magnetization 0.0015389
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.221776 electrons x Angstroem
Tr[quadrupol] -14424.274398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001439 eV
added-field ion interaction -13.127964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26392E-03 rms(broyden)= 0.26204E-03
rms(prec ) = 0.35582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
15.1487 10.6675 4.0455 2.4567 2.4567 2.1873 1.5522 1.5522 1.6023 1.6023
1.2793 0.8698 0.8698 0.9136 0.8198 0.6697 0.6166 0.6166 0.5875 0.5875
0.5032 0.0917 0.4093 0.3929 0.1656 0.1675 0.1769 0.1739 0.2012 0.3577
0.3346 0.3346 0.3224 0.2998 0.2963 0.2828 0.2702 0.2523 0.2405 0.2409
0.2475 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.52290082
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403429.63881318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19617885
PAW double counting = 61721.49785721 -60099.99775820
entropy T*S EENTRO = -0.00185608
eigenvalues EBANDS = -2497.12044748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52890070 eV
energy without entropy = -416.52704462 energy(sigma->0) = -416.52828201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) :-0.3064454E-04 (-0.1095802E-06)
number of electron 674.0000009 magnetization 0.0002193
augmentation part 200.2319636 magnetization -0.0000203
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.222387 electrons x Angstroem
Tr[quadrupol] -14424.249672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001447 eV
added-field ion interaction -13.827656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27235E-03 rms(broyden)= 0.27053E-03
rms(prec ) = 0.31678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
15.1225 10.7715 4.0881 2.5300 2.5300 1.9810 1.9810 1.5541 1.5541 1.4963
1.4963 0.8814 0.8814 0.9429 0.8381 0.7530 0.6266 0.6266 0.5917 0.5917
0.5320 0.0847 0.4043 0.4043 0.3913 0.1655 0.1675 0.1744 0.1740 0.2016
0.3595 0.3350 0.3350 0.3044 0.2973 0.2851 0.2715 0.2650 0.2333 0.2422
0.2484 0.2459 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.82320082
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403429.85717856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19650085
PAW double counting = 61721.49122226 -60099.99110292
entropy T*S EENTRO = -0.00185581
eigenvalues EBANDS = -2496.20275533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52893134 eV
energy without entropy = -416.52707553 energy(sigma->0) = -416.52831274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4643
total energy-change (2. order) :-0.4750341E-04 (-0.1370812E-06)
number of electron 674.0000009 magnetization -0.0004799
augmentation part 200.2319963 magnetization -0.0004727
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.221228 electrons x Angstroem
Tr[quadrupol] -14424.691948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001432 eV
added-field ion interaction -5.174799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14179E-02 rms(broyden)= 0.14175E-02
rms(prec ) = 0.20882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
15.4074 11.0196 4.2763 2.5276 2.5276 1.5818 1.5818 1.9659 1.9659 1.5954
1.4499 1.0384 1.0384 0.8907 0.8907 0.8146 0.6519 0.6519 0.0110 0.5871
0.5871 0.5029 0.5029 0.3977 0.3932 0.3932 0.1738 0.1654 0.1667 0.1678
0.1997 0.2065 0.3459 0.3431 0.3214 0.3046 0.2962 0.2802 0.2701 0.2405
0.2495 0.2457 0.2457 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47607320
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403430.01399896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19661921
PAW double counting = 61721.48492108 -60099.98504302
entropy T*S EENTRO = -0.00185273
eigenvalues EBANDS = -2504.69873499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52897885 eV
energy without entropy = -416.52712612 energy(sigma->0) = -416.52836127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2675
total energy-change (2. order) :-0.1297635E-04 (-0.1406644E-07)
number of electron 674.0000009 magnetization -0.0009938
augmentation part 200.2320070 magnetization -0.0008084
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.220651 electrons x Angstroem
Tr[quadrupol] -14424.925940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001424 eV
added-field ion interaction -0.552928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14473E-02 rms(broyden)= 0.14470E-02
rms(prec ) = 0.21523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
10.7685 9.8363 4.2412 2.4675 2.4675 2.1997 1.6176 1.2847 1.2847 0.9893
0.9893 1.1201 1.0042 0.8581 0.6478 0.6478 0.7187 0.0101 0.6060 0.5656
0.4905 0.4905 0.3922 0.1822 0.1655 0.1667 0.1678 0.2011 0.3603 0.3487
0.3272 0.3155 0.3053 0.2872 0.2738 0.2693 0.2399 0.2483 0.2472 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09795114
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403430.00210331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19652985
PAW double counting = 61721.45469630 -60099.95466818
entropy T*S EENTRO = -0.00185253
eigenvalues EBANDS = -2509.33258244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52899182 eV
energy without entropy = -416.52713929 energy(sigma->0) = -416.52837431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2425
total energy-change (2. order) :-0.7132410E-05 (-0.5260437E-08)
number of electron 674.0000009 magnetization -0.0009938
augmentation part 200.2320070 magnetization -0.0008084
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.220345 electrons x Angstroem
Tr[quadrupol] -14425.024746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001420 eV
added-field ion interaction 1.420118 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07100091
Ewald energy TEWEN = 353491.06240404
-Hartree energ DENC = -403429.96039733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19641003
PAW double counting = 61721.43244573 -60099.93228377
entropy T*S EENTRO = -0.00185244
eigenvalues EBANDS = -2511.34735944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52899896 eV
energy without entropy = -416.52714651 energy(sigma->0) = -416.52838148
--------------------------------------------------------------------------------------------------------
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 -73.8173 2 -73.8077 3 -73.8104 4 -73.8176 5 -73.8174
6 -73.8182 7 -73.8152 8 -73.8223 9 -73.8257 10 -73.8061
11 -73.8177 12 -73.8054 13 -73.8215 14 -73.8144 15 -73.8210
16 -73.8116 17 -74.3300 18 -74.3412 19 -74.3282 20 -74.3301
21 -74.3275 22 -74.3413 23 -74.3273 24 -74.3482 25 -74.3340
26 -74.3297 27 -74.3336 28 -74.3296 29 -74.3388 30 -74.3364
31 -74.3358 32 -74.3423 33 -74.3594 34 -74.3316 35 -74.3540
36 -74.3375 37 -74.3261 38 -74.3198 39 -74.3297 40 -74.3316
41 -74.3340 42 -74.3289 43 -74.3365 44 -74.3318 45 -74.3151
46 -74.3304 47 -74.3542 48 -74.3209 49 -73.8390 50 -73.7953
51 -73.8444 52 -73.8098 53 -73.8721 54 -73.7888 55 -73.8279
56 -73.8171 57 -73.8129 58 -73.8128 59 -73.8124 60 -73.8077
61 -73.8285 62 -73.8586 63 -73.8042 64 -73.8203 65 -41.3114
66 -39.7709 67 -39.7644 68 -40.1939 69 -76.7980 70 -76.3533
71 -76.4358 72 -76.5719 73 -94.9483
E-fermi : -0.1655 XC(G=0): -5.1503 alpha+bet : -5.3817
Fermi energy: -0.1654576369
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6129 1.00000
2 -21.5398 1.00000
3 -20.9627 1.00000
4 -20.7605 1.00000
5 -10.7457 1.00000
6 -10.4634 1.00000
7 -9.7623 1.00000
8 -8.6781 1.00000
9 -8.4015 1.00000
10 -7.9310 1.00000
11 -7.9279 1.00000
12 -7.9250 1.00000
13 -7.9237 1.00000
14 -7.9206 1.00000
15 -7.9166 1.00000
16 -7.3002 1.00000
17 -7.2429 1.00000
18 -7.0662 1.00000
19 -6.9959 1.00000
20 -6.9923 1.00000
21 -6.9903 1.00000
22 -6.8559 1.00000
23 -6.8523 1.00000
24 -6.8513 1.00000
25 -6.8486 1.00000
26 -6.8420 1.00000
27 -6.8321 1.00000
28 -6.8300 1.00000
29 -6.8280 1.00000
30 -6.8236 1.00000
31 -6.7704 1.00000
32 -6.6388 1.00000
33 -6.3935 1.00000
34 -6.3904 1.00000
35 -6.3891 1.00000
36 -6.1131 1.00000
37 -6.0966 1.00000
38 -6.0927 1.00000
39 -6.0897 1.00000
40 -6.0854 1.00000
41 -6.0837 1.00000
42 -6.0821 1.00000
43 -6.0807 1.00000
44 -6.0787 1.00000
45 -6.0780 1.00000
46 -6.0746 1.00000
47 -6.0732 1.00000
48 -6.0713 1.00000
49 -6.0675 1.00000
50 -6.0672 1.00000
51 -5.9890 1.00000
52 -5.9864 1.00000
53 -5.9810 1.00000
54 -5.9296 1.00000
55 -5.9228 1.00000
56 -5.9212 1.00000
57 -5.9191 1.00000
58 -5.9174 1.00000
59 -5.9139 1.00000
60 -5.7671 1.00000
61 -5.7414 1.00000
62 -5.7281 1.00000
63 -5.7252 1.00000
64 -5.7228 1.00000
65 -5.7166 1.00000
66 -5.6087 1.00000
67 -5.6064 1.00000
68 -5.5993 1.00000
69 -5.5972 1.00000
70 -5.5955 1.00000
71 -5.5932 1.00000
72 -5.4802 1.00000
73 -5.2762 1.00000
74 -5.2540 1.00000
75 -5.2522 1.00000
76 -5.2495 1.00000
77 -5.2478 1.00000
78 -5.2415 1.00000
79 -5.1814 1.00000
80 -5.1569 1.00000
81 -5.1408 1.00000
82 -5.1200 1.00000
83 -5.1014 1.00000
84 -5.0925 1.00000
85 -5.0850 1.00000
86 -5.0837 1.00000
87 -5.0809 1.00000
88 -5.0602 1.00000
89 -5.0514 1.00000
90 -5.0475 1.00000
91 -5.0446 1.00000
92 -5.0437 1.00000
93 -5.0420 1.00000
94 -5.0058 1.00000
95 -4.6604 1.00000
96 -4.6505 1.00000
97 -4.6395 1.00000
98 -4.6356 1.00000
99 -4.6310 1.00000
100 -4.6263 1.00000
101 -4.5936 1.00000
102 -4.5869 1.00000
103 -4.5833 1.00000
104 -4.5796 1.00000
105 -4.5773 1.00000
106 -4.5755 1.00000
107 -4.5749 1.00000
108 -4.5730 1.00000
109 -4.5716 1.00000
110 -4.5700 1.00000
111 -4.5636 1.00000
112 -4.5436 1.00000
113 -4.4566 1.00000
114 -4.4468 1.00000
115 -4.4433 1.00000
116 -4.4424 1.00000
117 -4.4398 1.00000
118 -4.4379 1.00000
119 -4.2433 1.00000
120 -4.1831 1.00000
121 -4.1595 1.00000
122 -4.1576 1.00000
123 -4.1516 1.00000
124 -4.1438 1.00000
125 -4.1401 1.00000
126 -4.1373 1.00000
127 -4.1345 1.00000
128 -4.0699 1.00000
129 -4.0680 1.00000
130 -4.0621 1.00000
131 -4.0295 1.00000
132 -4.0149 1.00000
133 -4.0062 1.00000
134 -4.0008 1.00000
135 -3.9954 1.00000
136 -3.9861 1.00000
137 -3.9845 1.00000
138 -3.9701 1.00000
139 -3.8602 1.00000
140 -3.8501 1.00000
141 -3.8489 1.00000
142 -3.8460 1.00000
143 -3.8425 1.00000
144 -3.8349 1.00000
145 -3.8305 1.00000
146 -3.8300 1.00000
147 -3.8106 1.00000
148 -3.7191 1.00000
149 -3.7174 1.00000
150 -3.6849 1.00000
151 -3.6214 1.00000
152 -3.6181 1.00000
153 -3.6136 1.00000
154 -3.6092 1.00000
155 -3.6083 1.00000
156 -3.5916 1.00000
157 -3.5266 1.00000
158 -3.5230 1.00000
159 -3.5162 1.00000
160 -3.4012 1.00000
161 -3.3637 1.00000
162 -3.3616 1.00000
163 -3.3593 1.00000
164 -3.3550 1.00000
165 -3.3530 1.00000
166 -3.3424 1.00000
167 -3.2983 1.00000
168 -3.2599 1.00000
169 -3.2580 1.00000
170 -3.2529 1.00000
171 -3.2505 1.00000
172 -3.2433 1.00000
173 -3.2403 1.00000
174 -3.2316 1.00000
175 -3.2028 1.00000
176 -3.1961 1.00000
177 -3.1875 1.00000
178 -3.1769 1.00000
179 -3.1704 1.00000
180 -3.1666 1.00000
181 -3.1646 1.00000
182 -3.1629 1.00000
183 -3.1596 1.00000
184 -3.1581 1.00000
185 -3.1542 1.00000
186 -3.1530 1.00000
187 -3.1522 1.00000
188 -3.1475 1.00000
189 -3.1455 1.00000
190 -3.1439 1.00000
191 -3.1411 1.00000
192 -3.1352 1.00000
193 -3.1341 1.00000
194 -3.1291 1.00000
195 -3.0896 1.00000
196 -3.0325 1.00000
197 -3.0235 1.00000
198 -3.0182 1.00000
199 -3.0162 1.00000
200 -3.0142 1.00000
201 -2.9890 1.00000
202 -2.9749 1.00000
203 -2.9660 1.00000
204 -2.9528 1.00000
205 -2.9513 1.00000
206 -2.9456 1.00000
207 -2.9203 1.00000
208 -2.8969 1.00000
209 -2.8762 1.00000
210 -2.8617 1.00000
211 -2.8565 1.00000
212 -2.8470 1.00000
213 -2.8391 1.00000
214 -2.8327 1.00000
215 -2.8241 1.00000
216 -2.7988 1.00000
217 -2.6441 1.00000
218 -2.5220 1.00000
219 -2.4638 1.00000
220 -2.4607 1.00000
221 -2.4535 1.00000
222 -2.4512 1.00000
223 -2.4477 1.00000
224 -2.4459 1.00000
225 -2.3977 1.00000
226 -2.3929 1.00000
227 -2.3899 1.00000
228 -2.3887 1.00000
229 -2.3855 1.00000
230 -2.3819 1.00000
231 -2.3368 1.00000
232 -2.3311 1.00000
233 -2.3245 1.00000
234 -2.2740 1.00000
235 -2.2655 1.00000
236 -2.2368 1.00000
237 -2.1904 1.00000
238 -2.1849 1.00000
239 -2.1840 1.00000
240 -2.1792 1.00000
241 -2.1774 1.00000
242 -2.1725 1.00000
243 -2.1054 1.00000
244 -2.0963 1.00000
245 -2.0928 1.00000
246 -2.0860 1.00000
247 -2.0470 1.00000
248 -1.9880 1.00000
249 -1.8155 1.00000
250 -1.8062 1.00000
251 -1.7961 1.00000
252 -1.7932 1.00000
253 -1.7928 1.00000
254 -1.7862 1.00000
255 -1.7527 1.00000
256 -1.7358 1.00000
257 -1.7198 1.00000
258 -1.7155 1.00000
259 -1.7107 1.00000
260 -1.7080 1.00000
261 -1.7063 1.00000
262 -1.7028 1.00000
263 -1.6807 1.00000
264 -1.6786 1.00000
265 -1.6760 1.00000
266 -1.6723 1.00000
267 -1.6684 1.00000
268 -1.6644 1.00000
269 -1.5100 1.00000
270 -1.5043 1.00000
271 -1.4995 1.00000
272 -1.4923 1.00000
273 -1.4916 1.00000
274 -1.4894 1.00000
275 -1.4642 1.00000
276 -1.4352 1.00000
277 -1.4308 1.00000
278 -1.4284 1.00000
279 -1.4140 1.00000
280 -1.3938 1.00000
281 -1.3869 1.00000
282 -1.3781 1.00000
283 -1.3776 1.00000
284 -1.3717 1.00000
285 -1.3556 1.00000
286 -1.3442 1.00000
287 -1.3171 1.00000
288 -1.2519 1.00000
289 -1.2301 1.00000
290 -1.2246 1.00000
291 -1.2216 1.00000
292 -1.2148 1.00000
293 -1.2094 1.00000
294 -1.2042 1.00000
295 -1.1104 1.00000
296 -1.1081 1.00000
297 -1.1043 1.00000
298 -0.9360 1.00000
299 -0.9232 1.00000
300 -0.8969 1.00000
301 -0.7061 1.00000
302 -0.7032 1.00000
303 -0.6992 1.00000
304 -0.6976 1.00000
305 -0.6942 1.00000
306 -0.6933 1.00000
307 -0.6347 1.00000
308 -0.6300 1.00000
309 -0.5568 1.00000
310 -0.5117 1.00000
311 -0.4997 1.00000
312 -0.4971 1.00000
313 -0.4938 1.00000
314 -0.4757 1.00000
315 -0.4503 1.00000
316 -0.3850 1.00000
317 -0.3662 1.00000
318 -0.3555 1.00000
319 -0.2972 1.00062
320 -0.2961 1.00069
321 -0.2941 1.00083
322 -0.1908 0.87424
323 -0.1791 0.72169
324 -0.1373 0.09729
325 -0.1336 0.06406
326 -0.1308 0.04229
327 -0.1284 0.02651
328 -0.1251 0.00810
329 -0.1213 -0.00819
330 -0.1198 -0.01354
331 -0.1174 -0.02049
332 -0.1173 -0.02097
333 -0.1092 -0.03370
334 -0.1080 -0.03448
335 -0.1016 -0.03506
336 -0.0646 -0.00757
337 -0.0641 -0.00734
338 -0.0611 -0.00596
339 0.0741 -0.00000
340 0.0984 -0.00000
341 0.1018 -0.00000
342 0.1114 -0.00000
343 0.1147 -0.00000
344 0.1151 -0.00000
345 0.1170 -0.00000
346 0.1325 -0.00000
347 0.1329 -0.00000
348 0.1374 -0.00000
349 0.1400 -0.00000
350 0.1413 -0.00000
351 0.1450 -0.00000
352 0.1549 -0.00000
353 0.2164 -0.00000
354 0.4208 -0.00000
355 0.4229 -0.00000
356 0.4241 -0.00000
357 0.4480 -0.00000
358 0.4486 -0.00000
359 0.4502 -0.00000
360 0.5165 -0.00000
361 0.7778 -0.00000
362 0.7868 -0.00000
363 0.8098 -0.00000
364 0.9806 -0.00000
365 1.9022 0.00000
366 1.9037 0.00000
367 1.9039 0.00000
368 1.9053 0.00000
369 1.9066 0.00000
370 1.9072 0.00000
371 2.1485 0.00000
372 2.1978 0.00000
373 2.2135 0.00000
374 2.2157 0.00000
375 2.2277 0.00000
376 2.2348 0.00000
377 2.2561 0.00000
378 2.2744 0.00000
379 2.3492 0.00000
380 2.4305 0.00000
381 2.4410 0.00000
382 2.4426 0.00000
383 2.4434 0.00000
384 2.4593 0.00000
385 2.4926 0.00000
386 2.5684 0.00000
387 2.5768 0.00000
388 2.5833 0.00000
389 2.9131 0.00000
390 2.9185 0.00000
391 2.9282 0.00000
392 3.4999 0.00000
393 3.5468 0.00000
394 3.5568 0.00000
395 3.5672 0.00000
396 3.5841 0.00000
397 3.6197 0.00000
398 4.4101 0.00000
399 4.4512 0.00000
400 4.5175 0.00000
401 4.5272 0.00000
402 4.5720 0.00000
403 4.6287 0.00000
404 4.7307 0.00000
405 5.2115 0.00000
406 5.2416 0.00000
407 5.3197 0.00000
408 5.3811 0.00000
409 5.4172 0.00000
410 5.4248 0.00000
411 5.4371 0.00000
412 5.4547 0.00000
413 5.4773 0.00000
414 5.5085 0.00000
415 5.7716 0.00000
416 5.8691 0.00000
417 5.8711 0.00000
418 5.9130 0.00000
419 5.9438 0.00000
420 5.9865 0.00000
421 5.9999 0.00000
422 6.1124 0.00000
423 6.2716 0.00000
424 6.3372 0.00000
425 6.3695 0.00000
426 6.3979 0.00000
427 6.4491 0.00000
428 6.4658 0.00000
429 6.5374 0.00000
430 6.5869 0.00000
431 6.6781 0.00000
432 6.7517 0.00000
433 6.7669 0.00000
434 6.7923 0.00000
435 6.8334 0.00000
436 6.8931 0.00000
437 6.9579 0.00000
438 7.0919 0.00000
439 7.1171 0.00000
440 7.2090 0.00000
441 7.2157 0.00000
442 7.2368 0.00000
443 7.2546 0.00000
444 7.2884 0.00000
445 7.3379 0.00000
446 7.3848 0.00000
447 7.4238 0.00000
448 7.4855 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6128 1.00000
2 -21.5396 1.00000
3 -20.9627 1.00000
4 -20.7604 1.00000
5 -10.7456 1.00000
6 -10.4627 1.00000
7 -9.5194 1.00000
8 -8.8410 1.00000
9 -8.6776 1.00000
10 -8.2307 1.00000
11 -8.2292 1.00000
12 -8.1619 1.00000
13 -7.5252 1.00000
14 -7.3421 1.00000
15 -7.3391 1.00000
16 -7.2119 1.00000
17 -7.1059 1.00000
18 -7.0310 1.00000
19 -7.0114 1.00000
20 -7.0049 1.00000
21 -6.9951 1.00000
22 -6.9699 1.00000
23 -6.8240 1.00000
24 -6.8236 1.00000
25 -6.7724 1.00000
26 -6.7678 1.00000
27 -6.6680 1.00000
28 -6.6668 1.00000
29 -6.6426 1.00000
30 -6.6284 1.00000
31 -6.6006 1.00000
32 -6.5986 1.00000
33 -6.5002 1.00000
34 -6.4937 1.00000
35 -6.4642 1.00000
36 -6.3854 1.00000
37 -6.3834 1.00000
38 -6.3752 1.00000
39 -6.2776 1.00000
40 -6.2689 1.00000
41 -6.2646 1.00000
42 -6.2408 1.00000
43 -6.2367 1.00000
44 -6.1328 1.00000
45 -6.1254 1.00000
46 -6.1155 1.00000
47 -6.0771 1.00000
48 -6.0274 1.00000
49 -6.0214 1.00000
50 -5.9551 1.00000
51 -5.9533 1.00000
52 -5.9293 1.00000
53 -5.9270 1.00000
54 -5.9094 1.00000
55 -5.9014 1.00000
56 -5.8910 1.00000
57 -5.8772 1.00000
58 -5.8675 1.00000
59 -5.8645 1.00000
60 -5.8593 1.00000
61 -5.8519 1.00000
62 -5.8492 1.00000
63 -5.8430 1.00000
64 -5.7743 1.00000
65 -5.7654 1.00000
66 -5.6964 1.00000
67 -5.6937 1.00000
68 -5.6405 1.00000
69 -5.6121 1.00000
70 -5.6040 1.00000
71 -5.5408 1.00000
72 -5.5198 1.00000
73 -5.5100 1.00000
74 -5.5027 1.00000
75 -5.4436 1.00000
76 -5.4362 1.00000
77 -5.4224 1.00000
78 -5.3236 1.00000
79 -5.3122 1.00000
80 -5.2238 1.00000
81 -5.2006 1.00000
82 -5.1526 1.00000
83 -5.1356 1.00000
84 -5.1286 1.00000
85 -5.0852 1.00000
86 -5.0716 1.00000
87 -5.0418 1.00000
88 -4.9843 1.00000
89 -4.9753 1.00000
90 -4.9604 1.00000
91 -4.9567 1.00000
92 -4.9208 1.00000
93 -4.9143 1.00000
94 -4.8934 1.00000
95 -4.8786 1.00000
96 -4.8444 1.00000
97 -4.7938 1.00000
98 -4.7895 1.00000
99 -4.7341 1.00000
100 -4.7289 1.00000
101 -4.6892 1.00000
102 -4.6857 1.00000
103 -4.6657 1.00000
104 -4.6577 1.00000
105 -4.6485 1.00000
106 -4.6154 1.00000
107 -4.6108 1.00000
108 -4.5379 1.00000
109 -4.5353 1.00000
110 -4.5125 1.00000
111 -4.4897 1.00000
112 -4.4676 1.00000
113 -4.4638 1.00000
114 -4.4190 1.00000
115 -4.4154 1.00000
116 -4.3831 1.00000
117 -4.2993 1.00000
118 -4.2793 1.00000
119 -4.2689 1.00000
120 -4.2381 1.00000
121 -4.2326 1.00000
122 -4.1799 1.00000
123 -4.1678 1.00000
124 -4.1230 1.00000
125 -4.0863 1.00000
126 -4.0756 1.00000
127 -4.0713 1.00000
128 -4.0561 1.00000
129 -4.0414 1.00000
130 -4.0112 1.00000
131 -3.9798 1.00000
132 -3.9681 1.00000
133 -3.9650 1.00000
134 -3.9543 1.00000
135 -3.9460 1.00000
136 -3.9135 1.00000
137 -3.8972 1.00000
138 -3.8896 1.00000
139 -3.8699 1.00000
140 -3.8574 1.00000
141 -3.8469 1.00000
142 -3.8368 1.00000
143 -3.8116 1.00000
144 -3.7850 1.00000
145 -3.7562 1.00000
146 -3.6959 1.00000
147 -3.6792 1.00000
148 -3.6709 1.00000
149 -3.6618 1.00000
150 -3.6579 1.00000
151 -3.6483 1.00000
152 -3.6372 1.00000
153 -3.6231 1.00000
154 -3.5850 1.00000
155 -3.5777 1.00000
156 -3.5632 1.00000
157 -3.5396 1.00000
158 -3.5336 1.00000
159 -3.5112 1.00000
160 -3.5051 1.00000
161 -3.4665 1.00000
162 -3.4604 1.00000
163 -3.4538 1.00000
164 -3.4489 1.00000
165 -3.4418 1.00000
166 -3.4334 1.00000
167 -3.4087 1.00000
168 -3.3938 1.00000
169 -3.3893 1.00000
170 -3.3577 1.00000
171 -3.3376 1.00000
172 -3.3288 1.00000
173 -3.3251 1.00000
174 -3.3078 1.00000
175 -3.2991 1.00000
176 -3.2915 1.00000
177 -3.2852 1.00000
178 -3.2742 1.00000
179 -3.2654 1.00000
180 -3.2544 1.00000
181 -3.2454 1.00000
182 -3.2282 1.00000
183 -3.1920 1.00000
184 -3.1709 1.00000
185 -3.1618 1.00000
186 -3.1454 1.00000
187 -3.1348 1.00000
188 -3.1327 1.00000
189 -3.1200 1.00000
190 -3.1046 1.00000
191 -3.0980 1.00000
192 -3.0933 1.00000
193 -3.0888 1.00000
194 -3.0834 1.00000
195 -3.0643 1.00000
196 -3.0582 1.00000
197 -3.0533 1.00000
198 -3.0220 1.00000
199 -2.9891 1.00000
200 -2.9679 1.00000
201 -2.9088 1.00000
202 -2.8834 1.00000
203 -2.8506 1.00000
204 -2.8067 1.00000
205 -2.7992 1.00000
206 -2.7954 1.00000
207 -2.7814 1.00000
208 -2.7673 1.00000
209 -2.7231 1.00000
210 -2.6857 1.00000
211 -2.6763 1.00000
212 -2.6730 1.00000
213 -2.6657 1.00000
214 -2.6533 1.00000
215 -2.6150 1.00000
216 -2.5158 1.00000
217 -2.5039 1.00000
218 -2.4990 1.00000
219 -2.4919 1.00000
220 -2.4667 1.00000
221 -2.4459 1.00000
222 -2.3443 1.00000
223 -2.3384 1.00000
224 -2.3360 1.00000
225 -2.3321 1.00000
226 -2.3267 1.00000
227 -2.3248 1.00000
228 -2.3193 1.00000
229 -2.3044 1.00000
230 -2.2959 1.00000
231 -2.2930 1.00000
232 -2.2823 1.00000
233 -2.2589 1.00000
234 -2.2384 1.00000
235 -2.2235 1.00000
236 -2.2166 1.00000
237 -2.2011 1.00000
238 -2.1324 1.00000
239 -2.1282 1.00000
240 -2.1143 1.00000
241 -2.1086 1.00000
242 -2.0738 1.00000
243 -2.0609 1.00000
244 -2.0318 1.00000
245 -1.9879 1.00000
246 -1.9483 1.00000
247 -1.9228 1.00000
248 -1.8999 1.00000
249 -1.8849 1.00000
250 -1.8750 1.00000
251 -1.8565 1.00000
252 -1.8461 1.00000
253 -1.7663 1.00000
254 -1.7543 1.00000
255 -1.7419 1.00000
256 -1.7126 1.00000
257 -1.6678 1.00000
258 -1.6661 1.00000
259 -1.5787 1.00000
260 -1.5616 1.00000
261 -1.5547 1.00000
262 -1.5353 1.00000
263 -1.5291 1.00000
264 -1.5175 1.00000
265 -1.5112 1.00000
266 -1.4711 1.00000
267 -1.4609 1.00000
268 -1.3922 1.00000
269 -1.3707 1.00000
270 -1.3536 1.00000
271 -1.3508 1.00000
272 -1.3424 1.00000
273 -1.3337 1.00000
274 -1.3017 1.00000
275 -1.2838 1.00000
276 -1.2753 1.00000
277 -1.2687 1.00000
278 -1.2636 1.00000
279 -1.2591 1.00000
280 -1.2464 1.00000
281 -1.2283 1.00000
282 -1.2220 1.00000
283 -1.2034 1.00000
284 -1.1785 1.00000
285 -1.1681 1.00000
286 -1.1411 1.00000
287 -1.1343 1.00000
288 -1.1106 1.00000
289 -1.0974 1.00000
290 -1.0628 1.00000
291 -1.0566 1.00000
292 -1.0130 1.00000
293 -0.9997 1.00000
294 -0.9974 1.00000
295 -0.9934 1.00000
296 -0.9865 1.00000
297 -0.9555 1.00000
298 -0.8372 1.00000
299 -0.8326 1.00000
300 -0.7908 1.00000
301 -0.7812 1.00000
302 -0.7738 1.00000
303 -0.7685 1.00000
304 -0.7389 1.00000
305 -0.7226 1.00000
306 -0.7106 1.00000
307 -0.6670 1.00000
308 -0.6561 1.00000
309 -0.6394 1.00000
310 -0.6114 1.00000
311 -0.5935 1.00000
312 -0.5897 1.00000
313 -0.5795 1.00000
314 -0.5406 1.00000
315 -0.5307 1.00000
316 -0.5254 1.00000
317 -0.4889 1.00000
318 -0.4748 1.00000
319 -0.4694 1.00000
320 -0.4570 1.00000
321 -0.4145 1.00000
322 -0.4081 1.00000
323 -0.3755 1.00000
324 -0.3727 1.00000
325 -0.3541 1.00000
326 -0.3483 1.00000
327 -0.3443 1.00000
328 -0.3315 1.00001
329 -0.3293 1.00002
330 -0.3004 1.00045
331 -0.2926 1.00096
332 -0.2832 1.00216
333 -0.2810 1.00258
334 -0.2783 1.00320
335 -0.2650 1.00822
336 -0.2569 1.01333
337 -0.1749 0.65604
338 -0.1578 0.37142
339 -0.1532 0.29979
340 -0.1487 0.23310
341 -0.1002 -0.03457
342 -0.0951 -0.03149
343 -0.0887 -0.02609
344 -0.0813 -0.01926
345 -0.0787 -0.01704
346 -0.0756 -0.01456
347 -0.0497 -0.00254
348 -0.0470 -0.00203
349 0.0711 -0.00000
350 0.1113 -0.00000
351 0.1132 -0.00000
352 0.1394 -0.00000
353 0.1417 -0.00000
354 0.1687 -0.00000
355 0.1729 -0.00000
356 0.1849 -0.00000
357 0.3865 -0.00000
358 0.4911 -0.00000
359 0.5117 -0.00000
360 0.5142 -0.00000
361 0.6102 -0.00000
362 0.6470 -0.00000
363 0.6940 -0.00000
364 0.7012 -0.00000
365 0.7448 -0.00000
366 0.9803 -0.00000
367 1.3356 0.00000
368 1.4502 0.00000
369 1.4579 0.00000
370 1.5525 0.00000
371 1.6247 0.00000
372 1.7178 0.00000
373 1.7710 0.00000
374 1.8208 0.00000
375 1.8240 0.00000
376 1.9287 0.00000
377 1.9880 0.00000
378 2.1479 0.00000
379 2.1598 0.00000
380 2.3296 0.00000
381 2.3452 0.00000
382 2.7813 0.00000
383 2.8196 0.00000
384 2.8391 0.00000
385 2.8737 0.00000
386 3.0477 0.00000
387 3.1171 0.00000
388 3.3663 0.00000
389 3.3696 0.00000
390 3.3947 0.00000
391 3.4221 0.00000
392 3.8072 0.00000
393 3.8651 0.00000
394 4.0217 0.00000
395 4.0283 0.00000
396 4.0898 0.00000
397 4.1438 0.00000
398 4.1657 0.00000
399 4.2892 0.00000
400 4.3144 0.00000
401 4.7706 0.00000
402 5.0911 0.00000
403 5.1013 0.00000
404 5.1455 0.00000
405 5.2260 0.00000
406 5.2623 0.00000
407 5.3332 0.00000
408 5.3875 0.00000
409 5.4355 0.00000
410 5.4828 0.00000
411 5.5147 0.00000
412 5.5594 0.00000
413 5.6256 0.00000
414 5.7463 0.00000
415 5.7918 0.00000
416 5.8072 0.00000
417 5.8927 0.00000
418 5.9285 0.00000
419 5.9745 0.00000
420 6.0142 0.00000
421 6.0283 0.00000
422 6.0345 0.00000
423 6.0380 0.00000
424 6.0599 0.00000
425 6.1056 0.00000
426 6.1293 0.00000
427 6.1939 0.00000
428 6.2438 0.00000
429 6.3644 0.00000
430 6.4292 0.00000
431 6.4848 0.00000
432 6.5944 0.00000
433 6.6553 0.00000
434 6.7096 0.00000
435 6.7496 0.00000
436 6.7855 0.00000
437 6.8218 0.00000
438 6.8457 0.00000
439 6.8696 0.00000
440 6.8792 0.00000
441 6.8980 0.00000
442 6.9306 0.00000
443 6.9867 0.00000
444 7.0098 0.00000
445 7.0659 0.00000
446 7.1229 0.00000
447 7.2061 0.00000
448 7.2315 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6128 1.00000
2 -21.5397 1.00000
3 -20.9627 1.00000
4 -20.7604 1.00000
5 -10.7456 1.00000
6 -10.4627 1.00000
7 -9.5194 1.00000
8 -8.8408 1.00000
9 -8.6778 1.00000
10 -8.2310 1.00000
11 -8.2287 1.00000
12 -8.1619 1.00000
13 -7.5255 1.00000
14 -7.3422 1.00000
15 -7.3395 1.00000
16 -7.2110 1.00000
17 -7.1047 1.00000
18 -7.0277 1.00000
19 -7.0106 1.00000
20 -7.0045 1.00000
21 -6.9996 1.00000
22 -6.9713 1.00000
23 -6.8240 1.00000
24 -6.8235 1.00000
25 -6.7735 1.00000
26 -6.7668 1.00000
27 -6.6676 1.00000
28 -6.6671 1.00000
29 -6.6397 1.00000
30 -6.6297 1.00000
31 -6.6007 1.00000
32 -6.5997 1.00000
33 -6.4994 1.00000
34 -6.4935 1.00000
35 -6.4637 1.00000
36 -6.3849 1.00000
37 -6.3834 1.00000
38 -6.3746 1.00000
39 -6.2801 1.00000
40 -6.2655 1.00000
41 -6.2651 1.00000
42 -6.2397 1.00000
43 -6.2370 1.00000
44 -6.1313 1.00000
45 -6.1262 1.00000
46 -6.1138 1.00000
47 -6.0766 1.00000
48 -6.0311 1.00000
49 -6.0218 1.00000
50 -5.9597 1.00000
51 -5.9548 1.00000
52 -5.9329 1.00000
53 -5.9262 1.00000
54 -5.9090 1.00000
55 -5.9004 1.00000
56 -5.8892 1.00000
57 -5.8809 1.00000
58 -5.8679 1.00000
59 -5.8644 1.00000
60 -5.8610 1.00000
61 -5.8521 1.00000
62 -5.8474 1.00000
63 -5.8430 1.00000
64 -5.7734 1.00000
65 -5.7652 1.00000
66 -5.6962 1.00000
67 -5.6939 1.00000
68 -5.6335 1.00000
69 -5.6129 1.00000
70 -5.5999 1.00000
71 -5.5376 1.00000
72 -5.5215 1.00000
73 -5.5106 1.00000
74 -5.5033 1.00000
75 -5.4531 1.00000
76 -5.4352 1.00000
77 -5.4295 1.00000
78 -5.3205 1.00000
79 -5.3111 1.00000
80 -5.2283 1.00000
81 -5.1966 1.00000
82 -5.1574 1.00000
83 -5.1362 1.00000
84 -5.1253 1.00000
85 -5.0864 1.00000
86 -5.0747 1.00000
87 -5.0386 1.00000
88 -4.9872 1.00000
89 -4.9779 1.00000
90 -4.9602 1.00000
91 -4.9505 1.00000
92 -4.9170 1.00000
93 -4.9140 1.00000
94 -4.8896 1.00000
95 -4.8793 1.00000
96 -4.8441 1.00000
97 -4.7937 1.00000
98 -4.7877 1.00000
99 -4.7353 1.00000
100 -4.7276 1.00000
101 -4.6884 1.00000
102 -4.6873 1.00000
103 -4.6652 1.00000
104 -4.6541 1.00000
105 -4.6514 1.00000
106 -4.6146 1.00000
107 -4.6120 1.00000
108 -4.5373 1.00000
109 -4.5327 1.00000
110 -4.5019 1.00000
111 -4.4976 1.00000
112 -4.4735 1.00000
113 -4.4628 1.00000
114 -4.4178 1.00000
115 -4.4146 1.00000
116 -4.3846 1.00000
117 -4.2901 1.00000
118 -4.2782 1.00000
119 -4.2749 1.00000
120 -4.2438 1.00000
121 -4.2344 1.00000
122 -4.1865 1.00000
123 -4.1655 1.00000
124 -4.1245 1.00000
125 -4.0862 1.00000
126 -4.0763 1.00000
127 -4.0744 1.00000
128 -4.0461 1.00000
129 -4.0424 1.00000
130 -4.0122 1.00000
131 -3.9811 1.00000
132 -3.9664 1.00000
133 -3.9650 1.00000
134 -3.9581 1.00000
135 -3.9482 1.00000
136 -3.9215 1.00000
137 -3.8978 1.00000
138 -3.8888 1.00000
139 -3.8715 1.00000
140 -3.8523 1.00000
141 -3.8450 1.00000
142 -3.8305 1.00000
143 -3.8028 1.00000
144 -3.7803 1.00000
145 -3.7552 1.00000
146 -3.7027 1.00000
147 -3.6795 1.00000
148 -3.6703 1.00000
149 -3.6664 1.00000
150 -3.6590 1.00000
151 -3.6491 1.00000
152 -3.6416 1.00000
153 -3.6214 1.00000
154 -3.5802 1.00000
155 -3.5770 1.00000
156 -3.5630 1.00000
157 -3.5355 1.00000
158 -3.5329 1.00000
159 -3.5102 1.00000
160 -3.5008 1.00000
161 -3.4666 1.00000
162 -3.4579 1.00000
163 -3.4519 1.00000
164 -3.4458 1.00000
165 -3.4395 1.00000
166 -3.4263 1.00000
167 -3.4071 1.00000
168 -3.3929 1.00000
169 -3.3904 1.00000
170 -3.3532 1.00000
171 -3.3350 1.00000
172 -3.3306 1.00000
173 -3.3174 1.00000
174 -3.3000 1.00000
175 -3.2964 1.00000
176 -3.2897 1.00000
177 -3.2812 1.00000
178 -3.2692 1.00000
179 -3.2632 1.00000
180 -3.2525 1.00000
181 -3.2493 1.00000
182 -3.2303 1.00000
183 -3.1925 1.00000
184 -3.1731 1.00000
185 -3.1666 1.00000
186 -3.1485 1.00000
187 -3.1351 1.00000
188 -3.1318 1.00000
189 -3.1168 1.00000
190 -3.1115 1.00000
191 -3.0992 1.00000
192 -3.0939 1.00000
193 -3.0906 1.00000
194 -3.0881 1.00000
195 -3.0697 1.00000
196 -3.0567 1.00000
197 -3.0499 1.00000
198 -3.0265 1.00000
199 -3.0033 1.00000
200 -2.9894 1.00000
201 -2.8959 1.00000
202 -2.8861 1.00000
203 -2.8714 1.00000
204 -2.8106 1.00000
205 -2.7986 1.00000
206 -2.7936 1.00000
207 -2.7797 1.00000
208 -2.7648 1.00000
209 -2.7382 1.00000
210 -2.6908 1.00000
211 -2.6768 1.00000
212 -2.6731 1.00000
213 -2.6656 1.00000
214 -2.6278 1.00000
215 -2.6049 1.00000
216 -2.5157 1.00000
217 -2.5035 1.00000
218 -2.4977 1.00000
219 -2.4930 1.00000
220 -2.4905 1.00000
221 -2.4478 1.00000
222 -2.3429 1.00000
223 -2.3379 1.00000
224 -2.3353 1.00000
225 -2.3320 1.00000
226 -2.3274 1.00000
227 -2.3256 1.00000
228 -2.3187 1.00000
229 -2.3153 1.00000
230 -2.2956 1.00000
231 -2.2898 1.00000
232 -2.2745 1.00000
233 -2.2565 1.00000
234 -2.2317 1.00000
235 -2.2284 1.00000
236 -2.2158 1.00000
237 -2.2043 1.00000
238 -2.1293 1.00000
239 -2.1238 1.00000
240 -2.1190 1.00000
241 -2.1126 1.00000
242 -2.0727 1.00000
243 -2.0580 1.00000
244 -2.0231 1.00000
245 -1.9678 1.00000
246 -1.9472 1.00000
247 -1.9202 1.00000
248 -1.9100 1.00000
249 -1.8889 1.00000
250 -1.8694 1.00000
251 -1.8558 1.00000
252 -1.8502 1.00000
253 -1.7686 1.00000
254 -1.7586 1.00000
255 -1.7382 1.00000
256 -1.7312 1.00000
257 -1.6683 1.00000
258 -1.6638 1.00000
259 -1.5786 1.00000
260 -1.5632 1.00000
261 -1.5575 1.00000
262 -1.5364 1.00000
263 -1.5250 1.00000
264 -1.5185 1.00000
265 -1.5091 1.00000
266 -1.4707 1.00000
267 -1.4550 1.00000
268 -1.3853 1.00000
269 -1.3782 1.00000
270 -1.3517 1.00000
271 -1.3476 1.00000
272 -1.3383 1.00000
273 -1.3307 1.00000
274 -1.3004 1.00000
275 -1.2964 1.00000
276 -1.2719 1.00000
277 -1.2667 1.00000
278 -1.2653 1.00000
279 -1.2582 1.00000
280 -1.2499 1.00000
281 -1.2284 1.00000
282 -1.2210 1.00000
283 -1.1992 1.00000
284 -1.1934 1.00000
285 -1.1626 1.00000
286 -1.1451 1.00000
287 -1.1347 1.00000
288 -1.1108 1.00000
289 -1.1039 1.00000
290 -1.0629 1.00000
291 -1.0564 1.00000
292 -1.0153 1.00000
293 -1.0010 1.00000
294 -0.9978 1.00000
295 -0.9883 1.00000
296 -0.9823 1.00000
297 -0.9629 1.00000
298 -0.8388 1.00000
299 -0.8306 1.00000
300 -0.7931 1.00000
301 -0.7827 1.00000
302 -0.7741 1.00000
303 -0.7624 1.00000
304 -0.7273 1.00000
305 -0.7222 1.00000
306 -0.7131 1.00000
307 -0.6671 1.00000
308 -0.6561 1.00000
309 -0.6416 1.00000
310 -0.6005 1.00000
311 -0.5962 1.00000
312 -0.5874 1.00000
313 -0.5758 1.00000
314 -0.5414 1.00000
315 -0.5293 1.00000
316 -0.5246 1.00000
317 -0.4924 1.00000
318 -0.4726 1.00000
319 -0.4702 1.00000
320 -0.4563 1.00000
321 -0.4136 1.00000
322 -0.4055 1.00000
323 -0.3806 1.00000
324 -0.3733 1.00000
325 -0.3515 1.00000
326 -0.3501 1.00000
327 -0.3423 1.00000
328 -0.3318 1.00001
329 -0.3275 1.00002
330 -0.3018 1.00040
331 -0.2909 1.00112
332 -0.2866 1.00163
333 -0.2822 1.00235
334 -0.2738 1.00451
335 -0.2668 1.00733
336 -0.2555 1.01440
337 -0.1771 0.69107
338 -0.1597 0.40303
339 -0.1535 0.30395
340 -0.1481 0.22508
341 -0.1009 -0.03485
342 -0.0963 -0.03236
343 -0.0895 -0.02677
344 -0.0845 -0.02218
345 -0.0813 -0.01931
346 -0.0735 -0.01300
347 -0.0491 -0.00243
348 -0.0468 -0.00201
349 0.0814 -0.00000
350 0.0974 -0.00000
351 0.1139 -0.00000
352 0.1429 -0.00000
353 0.1447 -0.00000
354 0.1701 -0.00000
355 0.1748 -0.00000
356 0.1854 -0.00000
357 0.3825 -0.00000
358 0.4917 -0.00000
359 0.5120 -0.00000
360 0.5147 -0.00000
361 0.6214 -0.00000
362 0.6394 -0.00000
363 0.6962 -0.00000
364 0.7045 -0.00000
365 0.7536 -0.00000
366 0.9783 -0.00000
367 1.3347 0.00000
368 1.4497 0.00000
369 1.4536 0.00000
370 1.5522 0.00000
371 1.6235 0.00000
372 1.7343 0.00000
373 1.7546 0.00000
374 1.8205 0.00000
375 1.8214 0.00000
376 1.9503 0.00000
377 1.9786 0.00000
378 2.1458 0.00000
379 2.1555 0.00000
380 2.3268 0.00000
381 2.3392 0.00000
382 2.7886 0.00000
383 2.8186 0.00000
384 2.8357 0.00000
385 2.8691 0.00000
386 3.0461 0.00000
387 3.1173 0.00000
388 3.3673 0.00000
389 3.3683 0.00000
390 3.3824 0.00000
391 3.4268 0.00000
392 3.8326 0.00000
393 3.8382 0.00000
394 4.0131 0.00000
395 4.0345 0.00000
396 4.0974 0.00000
397 4.1404 0.00000
398 4.1621 0.00000
399 4.3002 0.00000
400 4.3102 0.00000
401 4.7797 0.00000
402 5.0840 0.00000
403 5.1012 0.00000
404 5.1123 0.00000
405 5.2313 0.00000
406 5.3045 0.00000
407 5.3198 0.00000
408 5.3720 0.00000
409 5.4423 0.00000
410 5.4856 0.00000
411 5.5203 0.00000
412 5.5593 0.00000
413 5.6257 0.00000
414 5.7651 0.00000
415 5.8020 0.00000
416 5.8164 0.00000
417 5.8666 0.00000
418 5.9320 0.00000
419 5.9774 0.00000
420 5.9989 0.00000
421 6.0211 0.00000
422 6.0345 0.00000
423 6.0376 0.00000
424 6.0449 0.00000
425 6.0991 0.00000
426 6.1359 0.00000
427 6.1975 0.00000
428 6.2659 0.00000
429 6.3681 0.00000
430 6.4094 0.00000
431 6.4627 0.00000
432 6.6061 0.00000
433 6.6658 0.00000
434 6.7122 0.00000
435 6.7711 0.00000
436 6.7925 0.00000
437 6.8219 0.00000
438 6.8361 0.00000
439 6.8700 0.00000
440 6.8942 0.00000
441 6.9127 0.00000
442 6.9578 0.00000
443 6.9848 0.00000
444 7.0577 0.00000
445 7.0966 0.00000
446 7.1788 0.00000
447 7.2110 0.00000
448 7.3008 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6128 1.00000
2 -21.5397 1.00000
3 -20.9627 1.00000
4 -20.7604 1.00000
5 -10.7456 1.00000
6 -10.4628 1.00000
7 -9.5196 1.00000
8 -8.8422 1.00000
9 -8.6765 1.00000
10 -8.2307 1.00000
11 -8.2286 1.00000
12 -8.1618 1.00000
13 -7.5260 1.00000
14 -7.3401 1.00000
15 -7.3385 1.00000
16 -7.2168 1.00000
17 -7.1005 1.00000
18 -7.0231 1.00000
19 -7.0094 1.00000
20 -7.0038 1.00000
21 -6.9998 1.00000
22 -6.9833 1.00000
23 -6.8250 1.00000
24 -6.8225 1.00000
25 -6.7722 1.00000
26 -6.7678 1.00000
27 -6.6683 1.00000
28 -6.6662 1.00000
29 -6.6436 1.00000
30 -6.6240 1.00000
31 -6.5992 1.00000
32 -6.5983 1.00000
33 -6.5003 1.00000
34 -6.4962 1.00000
35 -6.4639 1.00000
36 -6.3864 1.00000
37 -6.3842 1.00000
38 -6.3759 1.00000
39 -6.2764 1.00000
40 -6.2694 1.00000
41 -6.2651 1.00000
42 -6.2405 1.00000
43 -6.2363 1.00000
44 -6.1323 1.00000
45 -6.1283 1.00000
46 -6.1111 1.00000
47 -6.0701 1.00000
48 -6.0337 1.00000
49 -6.0188 1.00000
50 -5.9519 1.00000
51 -5.9516 1.00000
52 -5.9336 1.00000
53 -5.9245 1.00000
54 -5.9132 1.00000
55 -5.9035 1.00000
56 -5.8832 1.00000
57 -5.8774 1.00000
58 -5.8671 1.00000
59 -5.8611 1.00000
60 -5.8604 1.00000
61 -5.8509 1.00000
62 -5.8481 1.00000
63 -5.8452 1.00000
64 -5.7743 1.00000
65 -5.7708 1.00000
66 -5.6973 1.00000
67 -5.6942 1.00000
68 -5.6356 1.00000
69 -5.6124 1.00000
70 -5.5981 1.00000
71 -5.5481 1.00000
72 -5.5169 1.00000
73 -5.5136 1.00000
74 -5.5041 1.00000
75 -5.4449 1.00000
76 -5.4394 1.00000
77 -5.4320 1.00000
78 -5.3240 1.00000
79 -5.3108 1.00000
80 -5.2228 1.00000
81 -5.1896 1.00000
82 -5.1608 1.00000
83 -5.1365 1.00000
84 -5.1175 1.00000
85 -5.0836 1.00000
86 -5.0675 1.00000
87 -5.0558 1.00000
88 -4.9858 1.00000
89 -4.9744 1.00000
90 -4.9653 1.00000
91 -4.9476 1.00000
92 -4.9220 1.00000
93 -4.9110 1.00000
94 -4.8885 1.00000
95 -4.8774 1.00000
96 -4.8551 1.00000
97 -4.7963 1.00000
98 -4.7873 1.00000
99 -4.7374 1.00000
100 -4.7226 1.00000
101 -4.6870 1.00000
102 -4.6835 1.00000
103 -4.6650 1.00000
104 -4.6540 1.00000
105 -4.6456 1.00000
106 -4.6165 1.00000
107 -4.6134 1.00000
108 -4.5376 1.00000
109 -4.5314 1.00000
110 -4.5058 1.00000
111 -4.5020 1.00000
112 -4.4736 1.00000
113 -4.4563 1.00000
114 -4.4192 1.00000
115 -4.4156 1.00000
116 -4.3847 1.00000
117 -4.2923 1.00000
118 -4.2819 1.00000
119 -4.2789 1.00000
120 -4.2422 1.00000
121 -4.2313 1.00000
122 -4.1931 1.00000
123 -4.1626 1.00000
124 -4.1218 1.00000
125 -4.0862 1.00000
126 -4.0744 1.00000
127 -4.0636 1.00000
128 -4.0540 1.00000
129 -4.0359 1.00000
130 -4.0057 1.00000
131 -3.9730 1.00000
132 -3.9676 1.00000
133 -3.9647 1.00000
134 -3.9541 1.00000
135 -3.9467 1.00000
136 -3.9068 1.00000
137 -3.8969 1.00000
138 -3.8911 1.00000
139 -3.8814 1.00000
140 -3.8589 1.00000
141 -3.8510 1.00000
142 -3.8389 1.00000
143 -3.8092 1.00000
144 -3.7937 1.00000
145 -3.7556 1.00000
146 -3.6932 1.00000
147 -3.6726 1.00000
148 -3.6648 1.00000
149 -3.6616 1.00000
150 -3.6596 1.00000
151 -3.6489 1.00000
152 -3.6313 1.00000
153 -3.6171 1.00000
154 -3.5804 1.00000
155 -3.5781 1.00000
156 -3.5607 1.00000
157 -3.5442 1.00000
158 -3.5417 1.00000
159 -3.5078 1.00000
160 -3.5067 1.00000
161 -3.4719 1.00000
162 -3.4658 1.00000
163 -3.4595 1.00000
164 -3.4518 1.00000
165 -3.4445 1.00000
166 -3.4363 1.00000
167 -3.4184 1.00000
168 -3.4112 1.00000
169 -3.3922 1.00000
170 -3.3494 1.00000
171 -3.3355 1.00000
172 -3.3258 1.00000
173 -3.3188 1.00000
174 -3.3092 1.00000
175 -3.2996 1.00000
176 -3.2899 1.00000
177 -3.2861 1.00000
178 -3.2800 1.00000
179 -3.2600 1.00000
180 -3.2582 1.00000
181 -3.2480 1.00000
182 -3.2200 1.00000
183 -3.1878 1.00000
184 -3.1769 1.00000
185 -3.1713 1.00000
186 -3.1436 1.00000
187 -3.1349 1.00000
188 -3.1333 1.00000
189 -3.1211 1.00000
190 -3.0980 1.00000
191 -3.0949 1.00000
192 -3.0859 1.00000
193 -3.0782 1.00000
194 -3.0720 1.00000
195 -3.0692 1.00000
196 -3.0596 1.00000
197 -3.0456 1.00000
198 -3.0227 1.00000
199 -2.9888 1.00000
200 -2.9714 1.00000
201 -2.8980 1.00000
202 -2.8897 1.00000
203 -2.8705 1.00000
204 -2.8055 1.00000
205 -2.7988 1.00000
206 -2.7923 1.00000
207 -2.7833 1.00000
208 -2.7750 1.00000
209 -2.7337 1.00000
210 -2.6881 1.00000
211 -2.6806 1.00000
212 -2.6774 1.00000
213 -2.6677 1.00000
214 -2.6340 1.00000
215 -2.6166 1.00000
216 -2.5129 1.00000
217 -2.5094 1.00000
218 -2.4992 1.00000
219 -2.4950 1.00000
220 -2.4692 1.00000
221 -2.4527 1.00000
222 -2.3424 1.00000
223 -2.3396 1.00000
224 -2.3356 1.00000
225 -2.3342 1.00000
226 -2.3269 1.00000
227 -2.3223 1.00000
228 -2.3147 1.00000
229 -2.3108 1.00000
230 -2.3028 1.00000
231 -2.2904 1.00000
232 -2.2737 1.00000
233 -2.2588 1.00000
234 -2.2271 1.00000
235 -2.2224 1.00000
236 -2.2168 1.00000
237 -2.2035 1.00000
238 -2.1354 1.00000
239 -2.1303 1.00000
240 -2.1104 1.00000
241 -2.1030 1.00000
242 -2.0709 1.00000
243 -2.0551 1.00000
244 -2.0392 1.00000
245 -1.9686 1.00000
246 -1.9500 1.00000
247 -1.9150 1.00000
248 -1.9132 1.00000
249 -1.8774 1.00000
250 -1.8695 1.00000
251 -1.8626 1.00000
252 -1.8497 1.00000
253 -1.7671 1.00000
254 -1.7592 1.00000
255 -1.7344 1.00000
256 -1.7296 1.00000
257 -1.6655 1.00000
258 -1.6630 1.00000
259 -1.5782 1.00000
260 -1.5663 1.00000
261 -1.5621 1.00000
262 -1.5333 1.00000
263 -1.5318 1.00000
264 -1.5160 1.00000
265 -1.5080 1.00000
266 -1.4713 1.00000
267 -1.4516 1.00000
268 -1.3856 1.00000
269 -1.3679 1.00000
270 -1.3570 1.00000
271 -1.3503 1.00000
272 -1.3449 1.00000
273 -1.3360 1.00000
274 -1.2963 1.00000
275 -1.2934 1.00000
276 -1.2772 1.00000
277 -1.2671 1.00000
278 -1.2628 1.00000
279 -1.2512 1.00000
280 -1.2505 1.00000
281 -1.2251 1.00000
282 -1.2221 1.00000
283 -1.2048 1.00000
284 -1.1893 1.00000
285 -1.1624 1.00000
286 -1.1499 1.00000
287 -1.1336 1.00000
288 -1.1135 1.00000
289 -1.0964 1.00000
290 -1.0602 1.00000
291 -1.0577 1.00000
292 -1.0131 1.00000
293 -0.9993 1.00000
294 -0.9963 1.00000
295 -0.9914 1.00000
296 -0.9832 1.00000
297 -0.9653 1.00000
298 -0.8336 1.00000
299 -0.8276 1.00000
300 -0.8114 1.00000
301 -0.7835 1.00000
302 -0.7758 1.00000
303 -0.7684 1.00000
304 -0.7286 1.00000
305 -0.7237 1.00000
306 -0.7098 1.00000
307 -0.6692 1.00000
308 -0.6570 1.00000
309 -0.6360 1.00000
310 -0.6081 1.00000
311 -0.5935 1.00000
312 -0.5911 1.00000
313 -0.5730 1.00000
314 -0.5416 1.00000
315 -0.5293 1.00000
316 -0.5275 1.00000
317 -0.4879 1.00000
318 -0.4743 1.00000
319 -0.4697 1.00000
320 -0.4595 1.00000
321 -0.4170 1.00000
322 -0.4057 1.00000
323 -0.3746 1.00000
324 -0.3727 1.00000
325 -0.3571 1.00000
326 -0.3499 1.00000
327 -0.3426 1.00000
328 -0.3377 1.00001
329 -0.3288 1.00002
330 -0.2986 1.00054
331 -0.2902 1.00119
332 -0.2839 1.00204
333 -0.2815 1.00247
334 -0.2712 1.00543
335 -0.2584 1.01225
336 -0.2549 1.01485
337 -0.1693 0.56433
338 -0.1539 0.31072
339 -0.1505 0.25918
340 -0.1433 0.16227
341 -0.0952 -0.03156
342 -0.0911 -0.02824
343 -0.0833 -0.02111
344 -0.0803 -0.01843
345 -0.0784 -0.01682
346 -0.0769 -0.01553
347 -0.0485 -0.00230
348 -0.0469 -0.00201
349 0.0921 -0.00000
350 0.1036 -0.00000
351 0.1138 -0.00000
352 0.1332 -0.00000
353 0.1341 -0.00000
354 0.1665 -0.00000
355 0.1690 -0.00000
356 0.1854 -0.00000
357 0.3791 -0.00000
358 0.4966 -0.00000
359 0.5123 -0.00000
360 0.5130 -0.00000
361 0.6129 -0.00000
362 0.6389 -0.00000
363 0.6965 -0.00000
364 0.7002 -0.00000
365 0.7511 -0.00000
366 0.9742 -0.00000
367 1.3302 0.00000
368 1.4519 0.00000
369 1.4593 0.00000
370 1.5431 0.00000
371 1.6242 0.00000
372 1.7284 0.00000
373 1.7569 0.00000
374 1.8202 0.00000
375 1.8216 0.00000
376 1.9448 0.00000
377 1.9983 0.00000
378 2.1447 0.00000
379 2.1499 0.00000
380 2.3292 0.00000
381 2.3359 0.00000
382 2.7951 0.00000
383 2.8252 0.00000
384 2.8399 0.00000
385 2.8581 0.00000
386 3.0336 0.00000
387 3.1161 0.00000
388 3.3672 0.00000
389 3.3710 0.00000
390 3.3934 0.00000
391 3.4219 0.00000
392 3.8194 0.00000
393 3.8513 0.00000
394 3.9987 0.00000
395 4.0546 0.00000
396 4.0828 0.00000
397 4.1400 0.00000
398 4.1520 0.00000
399 4.2959 0.00000
400 4.3158 0.00000
401 4.7729 0.00000
402 5.0831 0.00000
403 5.1024 0.00000
404 5.1492 0.00000
405 5.2389 0.00000
406 5.2713 0.00000
407 5.3243 0.00000
408 5.3843 0.00000
409 5.4462 0.00000
410 5.4779 0.00000
411 5.5146 0.00000
412 5.5518 0.00000
413 5.6213 0.00000
414 5.7732 0.00000
415 5.8035 0.00000
416 5.8463 0.00000
417 5.8795 0.00000
418 5.9423 0.00000
419 5.9746 0.00000
420 5.9866 0.00000
421 6.0099 0.00000
422 6.0319 0.00000
423 6.0378 0.00000
424 6.0480 0.00000
425 6.0933 0.00000
426 6.1269 0.00000
427 6.1603 0.00000
428 6.2690 0.00000
429 6.3275 0.00000
430 6.4126 0.00000
431 6.4886 0.00000
432 6.6257 0.00000
433 6.6608 0.00000
434 6.6828 0.00000
435 6.7550 0.00000
436 6.7915 0.00000
437 6.8185 0.00000
438 6.8338 0.00000
439 6.8513 0.00000
440 6.8737 0.00000
441 6.9268 0.00000
442 6.9834 0.00000
443 6.9947 0.00000
444 6.9985 0.00000
445 7.1015 0.00000
446 7.1351 0.00000
447 7.2226 0.00000
448 7.3332 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6128 1.00000
2 -21.5397 1.00000
3 -20.9628 1.00000
4 -20.7604 1.00000
5 -10.7457 1.00000
6 -10.4625 1.00000
7 -9.0614 1.00000
8 -9.0550 1.00000
9 -9.0505 1.00000
10 -8.6770 1.00000
11 -7.7245 1.00000
12 -7.7158 1.00000
13 -7.7103 1.00000
14 -7.3602 1.00000
15 -7.3570 1.00000
16 -7.3545 1.00000
17 -7.0659 1.00000
18 -6.8940 1.00000
19 -6.8892 1.00000
20 -6.8844 1.00000
21 -6.8794 1.00000
22 -6.8760 1.00000
23 -6.8740 1.00000
24 -6.7736 1.00000
25 -6.6495 1.00000
26 -6.6120 1.00000
27 -6.6043 1.00000
28 -6.5932 1.00000
29 -6.5834 1.00000
30 -6.5820 1.00000
31 -6.5795 1.00000
32 -6.5258 1.00000
33 -6.5232 1.00000
34 -6.5202 1.00000
35 -6.5176 1.00000
36 -6.5150 1.00000
37 -6.5133 1.00000
38 -6.3859 1.00000
39 -6.3812 1.00000
40 -6.3735 1.00000
41 -6.3723 1.00000
42 -6.3669 1.00000
43 -6.3639 1.00000
44 -6.3237 1.00000
45 -6.3188 1.00000
46 -6.3151 1.00000
47 -6.0795 1.00000
48 -6.0770 1.00000
49 -6.0743 1.00000
50 -6.0725 1.00000
51 -6.0706 1.00000
52 -6.0700 1.00000
53 -5.9559 1.00000
54 -5.9488 1.00000
55 -5.9443 1.00000
56 -5.9013 1.00000
57 -5.8882 1.00000
58 -5.8804 1.00000
59 -5.8776 1.00000
60 -5.8729 1.00000
61 -5.8690 1.00000
62 -5.6216 1.00000
63 -5.5994 1.00000
64 -5.5968 1.00000
65 -5.5908 1.00000
66 -5.5769 1.00000
67 -5.5740 1.00000
68 -5.5696 1.00000
69 -5.5691 1.00000
70 -5.5611 1.00000
71 -5.5480 1.00000
72 -5.5334 1.00000
73 -5.5311 1.00000
74 -5.4823 1.00000
75 -5.4411 1.00000
76 -5.4379 1.00000
77 -5.4288 1.00000
78 -5.4264 1.00000
79 -5.4233 1.00000
80 -5.3964 1.00000
81 -5.3278 1.00000
82 -5.3053 1.00000
83 -5.2874 1.00000
84 -5.1657 1.00000
85 -5.0928 1.00000
86 -5.0871 1.00000
87 -5.0616 1.00000
88 -4.9661 1.00000
89 -4.9606 1.00000
90 -4.9564 1.00000
91 -4.9521 1.00000
92 -4.9487 1.00000
93 -4.9393 1.00000
94 -4.9305 1.00000
95 -4.9259 1.00000
96 -4.9228 1.00000
97 -4.9173 1.00000
98 -4.8825 1.00000
99 -4.8112 1.00000
100 -4.8086 1.00000
101 -4.8056 1.00000
102 -4.7008 1.00000
103 -4.6276 1.00000
104 -4.6201 1.00000
105 -4.6074 1.00000
106 -4.6052 1.00000
107 -4.5998 1.00000
108 -4.5937 1.00000
109 -4.5842 1.00000
110 -4.4669 1.00000
111 -4.4618 1.00000
112 -4.4587 1.00000
113 -4.3660 1.00000
114 -4.3461 1.00000
115 -4.3376 1.00000
116 -4.2647 1.00000
117 -4.2448 1.00000
118 -4.2377 1.00000
119 -4.2351 1.00000
120 -4.2289 1.00000
121 -4.2245 1.00000
122 -4.2189 1.00000
123 -4.2168 1.00000
124 -4.2133 1.00000
125 -4.2097 1.00000
126 -4.2069 1.00000
127 -4.1996 1.00000
128 -4.0735 1.00000
129 -3.9564 1.00000
130 -3.9392 1.00000
131 -3.9281 1.00000
132 -3.9241 1.00000
133 -3.9051 1.00000
134 -3.9010 1.00000
135 -3.8972 1.00000
136 -3.8928 1.00000
137 -3.8481 1.00000
138 -3.8431 1.00000
139 -3.8187 1.00000
140 -3.7791 1.00000
141 -3.7690 1.00000
142 -3.7626 1.00000
143 -3.7539 1.00000
144 -3.7515 1.00000
145 -3.7398 1.00000
146 -3.7199 1.00000
147 -3.6734 1.00000
148 -3.6644 1.00000
149 -3.6529 1.00000
150 -3.6509 1.00000
151 -3.6483 1.00000
152 -3.6437 1.00000
153 -3.6349 1.00000
154 -3.6213 1.00000
155 -3.6022 1.00000
156 -3.5937 1.00000
157 -3.5865 1.00000
158 -3.5748 1.00000
159 -3.5617 1.00000
160 -3.5514 1.00000
161 -3.5341 1.00000
162 -3.5223 1.00000
163 -3.5021 1.00000
164 -3.4804 1.00000
165 -3.4508 1.00000
166 -3.4452 1.00000
167 -3.4125 1.00000
168 -3.3809 1.00000
169 -3.3739 1.00000
170 -3.3720 1.00000
171 -3.3670 1.00000
172 -3.3601 1.00000
173 -3.3554 1.00000
174 -3.3517 1.00000
175 -3.3471 1.00000
176 -3.3401 1.00000
177 -3.3247 1.00000
178 -3.3134 1.00000
179 -3.3044 1.00000
180 -3.2977 1.00000
181 -3.2801 1.00000
182 -3.2747 1.00000
183 -3.2657 1.00000
184 -3.2465 1.00000
185 -3.2257 1.00000
186 -3.2184 1.00000
187 -3.2086 1.00000
188 -3.1893 1.00000
189 -3.1798 1.00000
190 -3.1505 1.00000
191 -3.1199 1.00000
192 -3.0921 1.00000
193 -3.0478 1.00000
194 -3.0456 1.00000
195 -3.0374 1.00000
196 -3.0335 1.00000
197 -3.0090 1.00000
198 -2.9336 1.00000
199 -2.9296 1.00000
200 -2.9229 1.00000
201 -2.9136 1.00000
202 -2.8944 1.00000
203 -2.8739 1.00000
204 -2.8519 1.00000
205 -2.8395 1.00000
206 -2.7868 1.00000
207 -2.7658 1.00000
208 -2.7454 1.00000
209 -2.7405 1.00000
210 -2.6570 1.00000
211 -2.6410 1.00000
212 -2.6317 1.00000
213 -2.6195 1.00000
214 -2.3772 1.00000
215 -2.3729 1.00000
216 -2.3600 1.00000
217 -2.2963 1.00000
218 -2.2872 1.00000
219 -2.2815 1.00000
220 -2.2803 1.00000
221 -2.2779 1.00000
222 -2.2737 1.00000
223 -2.2520 1.00000
224 -2.2431 1.00000
225 -2.2386 1.00000
226 -2.1997 1.00000
227 -2.1912 1.00000
228 -2.1798 1.00000
229 -2.1730 1.00000
230 -2.1425 1.00000
231 -2.1396 1.00000
232 -2.1310 1.00000
233 -2.1241 1.00000
234 -2.1228 1.00000
235 -2.1187 1.00000
236 -2.1021 1.00000
237 -2.0921 1.00000
238 -2.0832 1.00000
239 -2.0154 1.00000
240 -2.0111 1.00000
241 -2.0038 1.00000
242 -1.9998 1.00000
243 -1.9889 1.00000
244 -1.9869 1.00000
245 -1.9755 1.00000
246 -1.9474 1.00000
247 -1.8949 1.00000
248 -1.8676 1.00000
249 -1.8624 1.00000
250 -1.8606 1.00000
251 -1.8518 1.00000
252 -1.8391 1.00000
253 -1.8326 1.00000
254 -1.8301 1.00000
255 -1.8174 1.00000
256 -1.8051 1.00000
257 -1.7922 1.00000
258 -1.7683 1.00000
259 -1.7628 1.00000
260 -1.7595 1.00000
261 -1.7299 1.00000
262 -1.5393 1.00000
263 -1.5163 1.00000
264 -1.4657 1.00000
265 -1.4238 1.00000
266 -1.4120 1.00000
267 -1.4042 1.00000
268 -1.3652 1.00000
269 -1.3603 1.00000
270 -1.3551 1.00000
271 -1.3514 1.00000
272 -1.3435 1.00000
273 -1.3324 1.00000
274 -1.2542 1.00000
275 -1.2447 1.00000
276 -1.2352 1.00000
277 -1.1586 1.00000
278 -1.1461 1.00000
279 -1.1436 1.00000
280 -1.1409 1.00000
281 -1.1376 1.00000
282 -1.1350 1.00000
283 -1.1256 1.00000
284 -1.1074 1.00000
285 -1.0838 1.00000
286 -1.0234 1.00000
287 -1.0098 1.00000
288 -0.9948 1.00000
289 -0.9878 1.00000
290 -0.9861 1.00000
291 -0.9808 1.00000
292 -0.9762 1.00000
293 -0.9707 1.00000
294 -0.9676 1.00000
295 -0.9630 1.00000
296 -0.9529 1.00000
297 -0.9460 1.00000
298 -0.9406 1.00000
299 -0.9355 1.00000
300 -0.9305 1.00000
301 -0.8807 1.00000
302 -0.8537 1.00000
303 -0.8262 1.00000
304 -0.7753 1.00000
305 -0.6928 1.00000
306 -0.6861 1.00000
307 -0.6819 1.00000
308 -0.6786 1.00000
309 -0.6698 1.00000
310 -0.6641 1.00000
311 -0.5759 1.00000
312 -0.5718 1.00000
313 -0.5666 1.00000
314 -0.5024 1.00000
315 -0.4949 1.00000
316 -0.4933 1.00000
317 -0.4917 1.00000
318 -0.4828 1.00000
319 -0.4745 1.00000
320 -0.4628 1.00000
321 -0.4585 1.00000
322 -0.4502 1.00000
323 -0.4089 1.00000
324 -0.3942 1.00000
325 -0.3921 1.00000
326 -0.3886 1.00000
327 -0.3859 1.00000
328 -0.3847 1.00000
329 -0.3503 1.00000
330 -0.3444 1.00000
331 -0.3416 1.00000
332 -0.3376 1.00001
333 -0.3332 1.00001
334 -0.3317 1.00001
335 -0.3253 1.00003
336 -0.3245 1.00003
337 -0.3183 1.00007
338 -0.3137 1.00011
339 -0.3066 1.00024
340 -0.2964 1.00067
341 -0.2909 1.00111
342 -0.2722 1.00504
343 -0.2336 1.03304
344 -0.0545 -0.00369
345 -0.0506 -0.00273
346 -0.0453 -0.00177
347 -0.0423 -0.00137
348 -0.0370 -0.00085
349 -0.0323 -0.00054
350 -0.0021 -0.00002
351 0.0041 -0.00001
352 0.0082 -0.00001
353 0.2876 -0.00000
354 0.2893 -0.00000
355 0.2964 -0.00000
356 0.3007 -0.00000
357 0.3033 -0.00000
358 0.3063 -0.00000
359 0.5176 -0.00000
360 0.5212 -0.00000
361 0.5271 -0.00000
362 0.5303 -0.00000
363 0.5329 -0.00000
364 0.5358 -0.00000
365 0.6310 -0.00000
366 0.6639 -0.00000
367 0.6793 -0.00000
368 0.9594 -0.00000
369 1.0617 -0.00000
370 1.0869 -0.00000
371 1.1642 -0.00000
372 1.5360 0.00000
373 1.5692 0.00000
374 1.5736 0.00000
375 1.5831 0.00000
376 1.6260 0.00000
377 1.6542 0.00000
378 2.6004 0.00000
379 2.6328 0.00000
380 2.6725 0.00000
381 2.7284 0.00000
382 2.7778 0.00000
383 2.8257 0.00000
384 3.1378 0.00000
385 3.1414 0.00000
386 3.1474 0.00000
387 3.6099 0.00000
388 3.6181 0.00000
389 3.6228 0.00000
390 3.7693 0.00000
391 3.8471 0.00000
392 3.8615 0.00000
393 3.8651 0.00000
394 3.8979 0.00000
395 3.9220 0.00000
396 4.0779 0.00000
397 4.0877 0.00000
398 4.1105 0.00000
399 4.4845 0.00000
400 4.4903 0.00000
401 4.5076 0.00000
402 4.7387 0.00000
403 4.7827 0.00000
404 4.7923 0.00000
405 4.8495 0.00000
406 5.0583 0.00000
407 5.2101 0.00000
408 5.3077 0.00000
409 5.3803 0.00000
410 5.4128 0.00000
411 5.5308 0.00000
412 5.5864 0.00000
413 5.7311 0.00000
414 5.7645 0.00000
415 5.7988 0.00000
416 5.8388 0.00000
417 5.8999 0.00000
418 5.9296 0.00000
419 5.9528 0.00000
420 5.9969 0.00000
421 6.0299 0.00000
422 6.0844 0.00000
423 6.1084 0.00000
424 6.1203 0.00000
425 6.2181 0.00000
426 6.4071 0.00000
427 6.4200 0.00000
428 6.4692 0.00000
429 6.4962 0.00000
430 6.5083 0.00000
431 6.5386 0.00000
432 6.5421 0.00000
433 6.5764 0.00000
434 6.6042 0.00000
435 6.6772 0.00000
436 6.6999 0.00000
437 6.7390 0.00000
438 6.8833 0.00000
439 6.9526 0.00000
440 6.9878 0.00000
441 7.0482 0.00000
442 7.0732 0.00000
443 7.2081 0.00000
444 7.2521 0.00000
445 7.3016 0.00000
446 7.3581 0.00000
447 7.4183 0.00000
448 7.4799 0.00000
Fermi energy: -0.1654576369
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6129 1.00000
2 -21.5398 1.00000
3 -20.9627 1.00000
4 -20.7605 1.00000
5 -10.7457 1.00000
6 -10.4634 1.00000
7 -9.7623 1.00000
8 -8.6781 1.00000
9 -8.4015 1.00000
10 -7.9310 1.00000
11 -7.9279 1.00000
12 -7.9250 1.00000
13 -7.9237 1.00000
14 -7.9206 1.00000
15 -7.9166 1.00000
16 -7.3002 1.00000
17 -7.2429 1.00000
18 -7.0662 1.00000
19 -6.9959 1.00000
20 -6.9923 1.00000
21 -6.9903 1.00000
22 -6.8559 1.00000
23 -6.8523 1.00000
24 -6.8513 1.00000
25 -6.8486 1.00000
26 -6.8420 1.00000
27 -6.8321 1.00000
28 -6.8300 1.00000
29 -6.8280 1.00000
30 -6.8236 1.00000
31 -6.7705 1.00000
32 -6.6388 1.00000
33 -6.3935 1.00000
34 -6.3904 1.00000
35 -6.3891 1.00000
36 -6.1132 1.00000
37 -6.0966 1.00000
38 -6.0927 1.00000
39 -6.0897 1.00000
40 -6.0854 1.00000
41 -6.0837 1.00000
42 -6.0821 1.00000
43 -6.0807 1.00000
44 -6.0787 1.00000
45 -6.0780 1.00000
46 -6.0747 1.00000
47 -6.0732 1.00000
48 -6.0713 1.00000
49 -6.0675 1.00000
50 -6.0672 1.00000
51 -5.9890 1.00000
52 -5.9864 1.00000
53 -5.9811 1.00000
54 -5.9296 1.00000
55 -5.9228 1.00000
56 -5.9212 1.00000
57 -5.9191 1.00000
58 -5.9174 1.00000
59 -5.9139 1.00000
60 -5.7671 1.00000
61 -5.7414 1.00000
62 -5.7281 1.00000
63 -5.7252 1.00000
64 -5.7228 1.00000
65 -5.7166 1.00000
66 -5.6087 1.00000
67 -5.6065 1.00000
68 -5.5993 1.00000
69 -5.5972 1.00000
70 -5.5955 1.00000
71 -5.5932 1.00000
72 -5.4802 1.00000
73 -5.2762 1.00000
74 -5.2540 1.00000
75 -5.2523 1.00000
76 -5.2496 1.00000
77 -5.2478 1.00000
78 -5.2416 1.00000
79 -5.1814 1.00000
80 -5.1569 1.00000
81 -5.1408 1.00000
82 -5.1200 1.00000
83 -5.1014 1.00000
84 -5.0925 1.00000
85 -5.0850 1.00000
86 -5.0837 1.00000
87 -5.0809 1.00000
88 -5.0602 1.00000
89 -5.0514 1.00000
90 -5.0475 1.00000
91 -5.0446 1.00000
92 -5.0437 1.00000
93 -5.0420 1.00000
94 -5.0058 1.00000
95 -4.6604 1.00000
96 -4.6505 1.00000
97 -4.6395 1.00000
98 -4.6356 1.00000
99 -4.6310 1.00000
100 -4.6263 1.00000
101 -4.5936 1.00000
102 -4.5869 1.00000
103 -4.5833 1.00000
104 -4.5796 1.00000
105 -4.5773 1.00000
106 -4.5755 1.00000
107 -4.5749 1.00000
108 -4.5730 1.00000
109 -4.5716 1.00000
110 -4.5700 1.00000
111 -4.5636 1.00000
112 -4.5436 1.00000
113 -4.4566 1.00000
114 -4.4469 1.00000
115 -4.4433 1.00000
116 -4.4424 1.00000
117 -4.4398 1.00000
118 -4.4380 1.00000
119 -4.2433 1.00000
120 -4.1831 1.00000
121 -4.1595 1.00000
122 -4.1576 1.00000
123 -4.1516 1.00000
124 -4.1438 1.00000
125 -4.1401 1.00000
126 -4.1373 1.00000
127 -4.1345 1.00000
128 -4.0699 1.00000
129 -4.0680 1.00000
130 -4.0622 1.00000
131 -4.0295 1.00000
132 -4.0149 1.00000
133 -4.0062 1.00000
134 -4.0008 1.00000
135 -3.9955 1.00000
136 -3.9861 1.00000
137 -3.9845 1.00000
138 -3.9701 1.00000
139 -3.8602 1.00000
140 -3.8501 1.00000
141 -3.8489 1.00000
142 -3.8460 1.00000
143 -3.8425 1.00000
144 -3.8349 1.00000
145 -3.8305 1.00000
146 -3.8300 1.00000
147 -3.8106 1.00000
148 -3.7192 1.00000
149 -3.7174 1.00000
150 -3.6849 1.00000
151 -3.6214 1.00000
152 -3.6181 1.00000
153 -3.6136 1.00000
154 -3.6092 1.00000
155 -3.6084 1.00000
156 -3.5916 1.00000
157 -3.5266 1.00000
158 -3.5230 1.00000
159 -3.5162 1.00000
160 -3.4012 1.00000
161 -3.3637 1.00000
162 -3.3616 1.00000
163 -3.3593 1.00000
164 -3.3550 1.00000
165 -3.3530 1.00000
166 -3.3425 1.00000
167 -3.2983 1.00000
168 -3.2600 1.00000
169 -3.2580 1.00000
170 -3.2530 1.00000
171 -3.2505 1.00000
172 -3.2433 1.00000
173 -3.2403 1.00000
174 -3.2316 1.00000
175 -3.2028 1.00000
176 -3.1961 1.00000
177 -3.1875 1.00000
178 -3.1769 1.00000
179 -3.1704 1.00000
180 -3.1666 1.00000
181 -3.1646 1.00000
182 -3.1629 1.00000
183 -3.1596 1.00000
184 -3.1581 1.00000
185 -3.1542 1.00000
186 -3.1530 1.00000
187 -3.1522 1.00000
188 -3.1476 1.00000
189 -3.1455 1.00000
190 -3.1439 1.00000
191 -3.1411 1.00000
192 -3.1353 1.00000
193 -3.1341 1.00000
194 -3.1291 1.00000
195 -3.0896 1.00000
196 -3.0325 1.00000
197 -3.0235 1.00000
198 -3.0182 1.00000
199 -3.0162 1.00000
200 -3.0143 1.00000
201 -2.9890 1.00000
202 -2.9749 1.00000
203 -2.9660 1.00000
204 -2.9528 1.00000
205 -2.9513 1.00000
206 -2.9456 1.00000
207 -2.9204 1.00000
208 -2.8969 1.00000
209 -2.8762 1.00000
210 -2.8617 1.00000
211 -2.8565 1.00000
212 -2.8470 1.00000
213 -2.8391 1.00000
214 -2.8327 1.00000
215 -2.8241 1.00000
216 -2.7989 1.00000
217 -2.6441 1.00000
218 -2.5220 1.00000
219 -2.4638 1.00000
220 -2.4607 1.00000
221 -2.4535 1.00000
222 -2.4512 1.00000
223 -2.4477 1.00000
224 -2.4459 1.00000
225 -2.3977 1.00000
226 -2.3929 1.00000
227 -2.3899 1.00000
228 -2.3887 1.00000
229 -2.3855 1.00000
230 -2.3819 1.00000
231 -2.3368 1.00000
232 -2.3311 1.00000
233 -2.3245 1.00000
234 -2.2740 1.00000
235 -2.2655 1.00000
236 -2.2369 1.00000
237 -2.1904 1.00000
238 -2.1849 1.00000
239 -2.1841 1.00000
240 -2.1792 1.00000
241 -2.1774 1.00000
242 -2.1726 1.00000
243 -2.1055 1.00000
244 -2.0963 1.00000
245 -2.0929 1.00000
246 -2.0860 1.00000
247 -2.0470 1.00000
248 -1.9880 1.00000
249 -1.8155 1.00000
250 -1.8062 1.00000
251 -1.7961 1.00000
252 -1.7932 1.00000
253 -1.7928 1.00000
254 -1.7862 1.00000
255 -1.7527 1.00000
256 -1.7359 1.00000
257 -1.7198 1.00000
258 -1.7155 1.00000
259 -1.7108 1.00000
260 -1.7080 1.00000
261 -1.7063 1.00000
262 -1.7028 1.00000
263 -1.6807 1.00000
264 -1.6786 1.00000
265 -1.6760 1.00000
266 -1.6723 1.00000
267 -1.6684 1.00000
268 -1.6644 1.00000
269 -1.5100 1.00000
270 -1.5044 1.00000
271 -1.4995 1.00000
272 -1.4923 1.00000
273 -1.4916 1.00000
274 -1.4894 1.00000
275 -1.4642 1.00000
276 -1.4352 1.00000
277 -1.4309 1.00000
278 -1.4284 1.00000
279 -1.4140 1.00000
280 -1.3938 1.00000
281 -1.3869 1.00000
282 -1.3781 1.00000
283 -1.3776 1.00000
284 -1.3717 1.00000
285 -1.3556 1.00000
286 -1.3442 1.00000
287 -1.3171 1.00000
288 -1.2519 1.00000
289 -1.2302 1.00000
290 -1.2246 1.00000
291 -1.2216 1.00000
292 -1.2148 1.00000
293 -1.2095 1.00000
294 -1.2042 1.00000
295 -1.1104 1.00000
296 -1.1081 1.00000
297 -1.1043 1.00000
298 -0.9360 1.00000
299 -0.9232 1.00000
300 -0.8969 1.00000
301 -0.7061 1.00000
302 -0.7032 1.00000
303 -0.6992 1.00000
304 -0.6976 1.00000
305 -0.6942 1.00000
306 -0.6933 1.00000
307 -0.6347 1.00000
308 -0.6300 1.00000
309 -0.5569 1.00000
310 -0.5117 1.00000
311 -0.4997 1.00000
312 -0.4971 1.00000
313 -0.4938 1.00000
314 -0.4757 1.00000
315 -0.4503 1.00000
316 -0.3850 1.00000
317 -0.3662 1.00000
318 -0.3555 1.00000
319 -0.2972 1.00062
320 -0.2961 1.00069
321 -0.2941 1.00083
322 -0.1908 0.87433
323 -0.1791 0.72181
324 -0.1373 0.09742
325 -0.1336 0.06416
326 -0.1308 0.04237
327 -0.1284 0.02658
328 -0.1251 0.00815
329 -0.1214 -0.00815
330 -0.1198 -0.01350
331 -0.1175 -0.02045
332 -0.1173 -0.02093
333 -0.1092 -0.03369
334 -0.1080 -0.03447
335 -0.1016 -0.03507
336 -0.0646 -0.00758
337 -0.0642 -0.00734
338 -0.0611 -0.00597
339 0.0740 -0.00000
340 0.0984 -0.00000
341 0.1018 -0.00000
342 0.1114 -0.00000
343 0.1147 -0.00000
344 0.1151 -0.00000
345 0.1170 -0.00000
346 0.1325 -0.00000
347 0.1329 -0.00000
348 0.1374 -0.00000
349 0.1400 -0.00000
350 0.1412 -0.00000
351 0.1450 -0.00000
352 0.1549 -0.00000
353 0.2163 -0.00000
354 0.4208 -0.00000
355 0.4229 -0.00000
356 0.4241 -0.00000
357 0.4480 -0.00000
358 0.4486 -0.00000
359 0.4502 -0.00000
360 0.5165 -0.00000
361 0.7778 -0.00000
362 0.7868 -0.00000
363 0.8098 -0.00000
364 0.9806 -0.00000
365 1.9022 0.00000
366 1.9037 0.00000
367 1.9039 0.00000
368 1.9053 0.00000
369 1.9066 0.00000
370 1.9072 0.00000
371 2.1485 0.00000
372 2.1978 0.00000
373 2.2135 0.00000
374 2.2157 0.00000
375 2.2277 0.00000
376 2.2348 0.00000
377 2.2561 0.00000
378 2.2744 0.00000
379 2.3492 0.00000
380 2.4305 0.00000
381 2.4410 0.00000
382 2.4426 0.00000
383 2.4434 0.00000
384 2.4593 0.00000
385 2.4926 0.00000
386 2.5684 0.00000
387 2.5768 0.00000
388 2.5833 0.00000
389 2.9131 0.00000
390 2.9185 0.00000
391 2.9282 0.00000
392 3.4999 0.00000
393 3.5468 0.00000
394 3.5568 0.00000
395 3.5672 0.00000
396 3.5841 0.00000
397 3.6196 0.00000
398 4.4100 0.00000
399 4.4512 0.00000
400 4.5175 0.00000
401 4.5271 0.00000
402 4.5719 0.00000
403 4.6290 0.00000
404 4.7352 0.00000
405 5.2415 0.00000
406 5.2484 0.00000
407 5.3241 0.00000
408 5.3828 0.00000
409 5.4173 0.00000
410 5.4252 0.00000
411 5.4372 0.00000
412 5.4614 0.00000
413 5.4805 0.00000
414 5.5185 0.00000
415 5.7734 0.00000
416 5.8692 0.00000
417 5.8738 0.00000
418 5.9328 0.00000
419 5.9769 0.00000
420 5.9866 0.00000
421 6.0010 0.00000
422 6.1371 0.00000
423 6.2732 0.00000
424 6.3406 0.00000
425 6.3712 0.00000
426 6.3981 0.00000
427 6.4494 0.00000
428 6.4680 0.00000
429 6.5654 0.00000
430 6.6033 0.00000
431 6.6976 0.00000
432 6.7885 0.00000
433 6.8104 0.00000
434 6.8366 0.00000
435 6.9187 0.00000
436 6.9496 0.00000
437 7.0174 0.00000
438 7.1487 0.00000
439 7.1816 0.00000
440 7.2334 0.00000
441 7.2752 0.00000
442 7.3196 0.00000
443 7.3455 0.00000
444 7.4500 0.00000
445 7.5377 0.00000
446 7.5482 0.00000
447 7.5760 0.00000
448 8.6763 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6128 1.00000
2 -21.5396 1.00000
3 -20.9627 1.00000
4 -20.7604 1.00000
5 -10.7456 1.00000
6 -10.4627 1.00000
7 -9.5194 1.00000
8 -8.8410 1.00000
9 -8.6776 1.00000
10 -8.2307 1.00000
11 -8.2292 1.00000
12 -8.1619 1.00000
13 -7.5252 1.00000
14 -7.3421 1.00000
15 -7.3391 1.00000
16 -7.2119 1.00000
17 -7.1059 1.00000
18 -7.0310 1.00000
19 -7.0114 1.00000
20 -7.0050 1.00000
21 -6.9951 1.00000
22 -6.9699 1.00000
23 -6.8240 1.00000
24 -6.8236 1.00000
25 -6.7724 1.00000
26 -6.7678 1.00000
27 -6.6680 1.00000
28 -6.6668 1.00000
29 -6.6426 1.00000
30 -6.6284 1.00000
31 -6.6006 1.00000
32 -6.5986 1.00000
33 -6.5002 1.00000
34 -6.4937 1.00000
35 -6.4642 1.00000
36 -6.3854 1.00000
37 -6.3834 1.00000
38 -6.3752 1.00000
39 -6.2776 1.00000
40 -6.2689 1.00000
41 -6.2647 1.00000
42 -6.2408 1.00000
43 -6.2367 1.00000
44 -6.1328 1.00000
45 -6.1254 1.00000
46 -6.1155 1.00000
47 -6.0771 1.00000
48 -6.0274 1.00000
49 -6.0214 1.00000
50 -5.9551 1.00000
51 -5.9533 1.00000
52 -5.9293 1.00000
53 -5.9270 1.00000
54 -5.9094 1.00000
55 -5.9014 1.00000
56 -5.8910 1.00000
57 -5.8772 1.00000
58 -5.8675 1.00000
59 -5.8645 1.00000
60 -5.8594 1.00000
61 -5.8519 1.00000
62 -5.8492 1.00000
63 -5.8430 1.00000
64 -5.7743 1.00000
65 -5.7654 1.00000
66 -5.6964 1.00000
67 -5.6937 1.00000
68 -5.6406 1.00000
69 -5.6121 1.00000
70 -5.6040 1.00000
71 -5.5408 1.00000
72 -5.5198 1.00000
73 -5.5100 1.00000
74 -5.5027 1.00000
75 -5.4436 1.00000
76 -5.4362 1.00000
77 -5.4224 1.00000
78 -5.3236 1.00000
79 -5.3122 1.00000
80 -5.2239 1.00000
81 -5.2006 1.00000
82 -5.1526 1.00000
83 -5.1356 1.00000
84 -5.1286 1.00000
85 -5.0853 1.00000
86 -5.0716 1.00000
87 -5.0418 1.00000
88 -4.9843 1.00000
89 -4.9753 1.00000
90 -4.9604 1.00000
91 -4.9567 1.00000
92 -4.9208 1.00000
93 -4.9143 1.00000
94 -4.8934 1.00000
95 -4.8786 1.00000
96 -4.8445 1.00000
97 -4.7938 1.00000
98 -4.7895 1.00000
99 -4.7341 1.00000
100 -4.7289 1.00000
101 -4.6892 1.00000
102 -4.6857 1.00000
103 -4.6657 1.00000
104 -4.6577 1.00000
105 -4.6485 1.00000
106 -4.6154 1.00000
107 -4.6108 1.00000
108 -4.5379 1.00000
109 -4.5353 1.00000
110 -4.5125 1.00000
111 -4.4897 1.00000
112 -4.4676 1.00000
113 -4.4638 1.00000
114 -4.4190 1.00000
115 -4.4154 1.00000
116 -4.3831 1.00000
117 -4.2993 1.00000
118 -4.2793 1.00000
119 -4.2689 1.00000
120 -4.2381 1.00000
121 -4.2326 1.00000
122 -4.1799 1.00000
123 -4.1678 1.00000
124 -4.1230 1.00000
125 -4.0863 1.00000
126 -4.0756 1.00000
127 -4.0713 1.00000
128 -4.0561 1.00000
129 -4.0414 1.00000
130 -4.0112 1.00000
131 -3.9798 1.00000
132 -3.9681 1.00000
133 -3.9650 1.00000
134 -3.9543 1.00000
135 -3.9460 1.00000
136 -3.9135 1.00000
137 -3.8973 1.00000
138 -3.8896 1.00000
139 -3.8699 1.00000
140 -3.8574 1.00000
141 -3.8470 1.00000
142 -3.8368 1.00000
143 -3.8116 1.00000
144 -3.7850 1.00000
145 -3.7562 1.00000
146 -3.6959 1.00000
147 -3.6793 1.00000
148 -3.6709 1.00000
149 -3.6618 1.00000
150 -3.6579 1.00000
151 -3.6483 1.00000
152 -3.6373 1.00000
153 -3.6231 1.00000
154 -3.5850 1.00000
155 -3.5777 1.00000
156 -3.5632 1.00000
157 -3.5396 1.00000
158 -3.5336 1.00000
159 -3.5112 1.00000
160 -3.5051 1.00000
161 -3.4665 1.00000
162 -3.4604 1.00000
163 -3.4538 1.00000
164 -3.4489 1.00000
165 -3.4418 1.00000
166 -3.4334 1.00000
167 -3.4088 1.00000
168 -3.3938 1.00000
169 -3.3893 1.00000
170 -3.3577 1.00000
171 -3.3376 1.00000
172 -3.3288 1.00000
173 -3.3251 1.00000
174 -3.3078 1.00000
175 -3.2991 1.00000
176 -3.2915 1.00000
177 -3.2852 1.00000
178 -3.2742 1.00000
179 -3.2655 1.00000
180 -3.2545 1.00000
181 -3.2454 1.00000
182 -3.2282 1.00000
183 -3.1920 1.00000
184 -3.1710 1.00000
185 -3.1618 1.00000
186 -3.1454 1.00000
187 -3.1348 1.00000
188 -3.1327 1.00000
189 -3.1200 1.00000
190 -3.1046 1.00000
191 -3.0981 1.00000
192 -3.0933 1.00000
193 -3.0889 1.00000
194 -3.0834 1.00000
195 -3.0643 1.00000
196 -3.0582 1.00000
197 -3.0533 1.00000
198 -3.0220 1.00000
199 -2.9891 1.00000
200 -2.9679 1.00000
201 -2.9089 1.00000
202 -2.8834 1.00000
203 -2.8506 1.00000
204 -2.8068 1.00000
205 -2.7992 1.00000
206 -2.7954 1.00000
207 -2.7814 1.00000
208 -2.7674 1.00000
209 -2.7231 1.00000
210 -2.6857 1.00000
211 -2.6763 1.00000
212 -2.6730 1.00000
213 -2.6657 1.00000
214 -2.6534 1.00000
215 -2.6150 1.00000
216 -2.5159 1.00000
217 -2.5040 1.00000
218 -2.4990 1.00000
219 -2.4919 1.00000
220 -2.4667 1.00000
221 -2.4459 1.00000
222 -2.3443 1.00000
223 -2.3384 1.00000
224 -2.3360 1.00000
225 -2.3321 1.00000
226 -2.3267 1.00000
227 -2.3248 1.00000
228 -2.3193 1.00000
229 -2.3044 1.00000
230 -2.2959 1.00000
231 -2.2930 1.00000
232 -2.2823 1.00000
233 -2.2589 1.00000
234 -2.2384 1.00000
235 -2.2235 1.00000
236 -2.2166 1.00000
237 -2.2011 1.00000
238 -2.1325 1.00000
239 -2.1282 1.00000
240 -2.1143 1.00000
241 -2.1086 1.00000
242 -2.0739 1.00000
243 -2.0609 1.00000
244 -2.0318 1.00000
245 -1.9879 1.00000
246 -1.9483 1.00000
247 -1.9228 1.00000
248 -1.8999 1.00000
249 -1.8849 1.00000
250 -1.8750 1.00000
251 -1.8565 1.00000
252 -1.8461 1.00000
253 -1.7663 1.00000
254 -1.7543 1.00000
255 -1.7419 1.00000
256 -1.7126 1.00000
257 -1.6678 1.00000
258 -1.6661 1.00000
259 -1.5787 1.00000
260 -1.5616 1.00000
261 -1.5547 1.00000
262 -1.5354 1.00000
263 -1.5291 1.00000
264 -1.5175 1.00000
265 -1.5112 1.00000
266 -1.4711 1.00000
267 -1.4609 1.00000
268 -1.3922 1.00000
269 -1.3707 1.00000
270 -1.3536 1.00000
271 -1.3508 1.00000
272 -1.3424 1.00000
273 -1.3337 1.00000
274 -1.3017 1.00000
275 -1.2839 1.00000
276 -1.2753 1.00000
277 -1.2687 1.00000
278 -1.2636 1.00000
279 -1.2591 1.00000
280 -1.2464 1.00000
281 -1.2283 1.00000
282 -1.2220 1.00000
283 -1.2034 1.00000
284 -1.1785 1.00000
285 -1.1681 1.00000
286 -1.1411 1.00000
287 -1.1343 1.00000
288 -1.1106 1.00000
289 -1.0974 1.00000
290 -1.0628 1.00000
291 -1.0566 1.00000
292 -1.0130 1.00000
293 -0.9997 1.00000
294 -0.9974 1.00000
295 -0.9934 1.00000
296 -0.9865 1.00000
297 -0.9555 1.00000
298 -0.8372 1.00000
299 -0.8326 1.00000
300 -0.7908 1.00000
301 -0.7812 1.00000
302 -0.7738 1.00000
303 -0.7685 1.00000
304 -0.7390 1.00000
305 -0.7226 1.00000
306 -0.7106 1.00000
307 -0.6670 1.00000
308 -0.6561 1.00000
309 -0.6394 1.00000
310 -0.6114 1.00000
311 -0.5935 1.00000
312 -0.5897 1.00000
313 -0.5796 1.00000
314 -0.5406 1.00000
315 -0.5307 1.00000
316 -0.5254 1.00000
317 -0.4889 1.00000
318 -0.4748 1.00000
319 -0.4694 1.00000
320 -0.4570 1.00000
321 -0.4145 1.00000
322 -0.4081 1.00000
323 -0.3755 1.00000
324 -0.3727 1.00000
325 -0.3542 1.00000
326 -0.3483 1.00000
327 -0.3443 1.00000
328 -0.3315 1.00001
329 -0.3293 1.00002
330 -0.3004 1.00045
331 -0.2926 1.00095
332 -0.2832 1.00215
333 -0.2811 1.00257
334 -0.2783 1.00320
335 -0.2650 1.00821
336 -0.2569 1.01332
337 -0.1749 0.65617
338 -0.1578 0.37168
339 -0.1532 0.30000
340 -0.1487 0.23326
341 -0.1002 -0.03458
342 -0.0951 -0.03150
343 -0.0888 -0.02611
344 -0.0813 -0.01928
345 -0.0787 -0.01706
346 -0.0756 -0.01457
347 -0.0497 -0.00254
348 -0.0470 -0.00204
349 0.0711 -0.00000
350 0.1113 -0.00000
351 0.1132 -0.00000
352 0.1394 -0.00000
353 0.1417 -0.00000
354 0.1687 -0.00000
355 0.1729 -0.00000
356 0.1848 -0.00000
357 0.3865 -0.00000
358 0.4911 -0.00000
359 0.5116 -0.00000
360 0.5141 -0.00000
361 0.6101 -0.00000
362 0.6470 -0.00000
363 0.6940 -0.00000
364 0.7012 -0.00000
365 0.7448 -0.00000
366 0.9803 -0.00000
367 1.3356 0.00000
368 1.4502 0.00000
369 1.4579 0.00000
370 1.5525 0.00000
371 1.6246 0.00000
372 1.7178 0.00000
373 1.7710 0.00000
374 1.8208 0.00000
375 1.8240 0.00000
376 1.9286 0.00000
377 1.9880 0.00000
378 2.1479 0.00000
379 2.1597 0.00000
380 2.3296 0.00000
381 2.3451 0.00000
382 2.7813 0.00000
383 2.8196 0.00000
384 2.8391 0.00000
385 2.8737 0.00000
386 3.0477 0.00000
387 3.1171 0.00000
388 3.3663 0.00000
389 3.3696 0.00000
390 3.3947 0.00000
391 3.4221 0.00000
392 3.8072 0.00000
393 3.8650 0.00000
394 4.0216 0.00000
395 4.0282 0.00000
396 4.0897 0.00000
397 4.1438 0.00000
398 4.1657 0.00000
399 4.2892 0.00000
400 4.3144 0.00000
401 4.7726 0.00000
402 5.0913 0.00000
403 5.1013 0.00000
404 5.1524 0.00000
405 5.2270 0.00000
406 5.2637 0.00000
407 5.3337 0.00000
408 5.4101 0.00000
409 5.4423 0.00000
410 5.4854 0.00000
411 5.5160 0.00000
412 5.5608 0.00000
413 5.6350 0.00000
414 5.7523 0.00000
415 5.8025 0.00000
416 5.8103 0.00000
417 5.9032 0.00000
418 5.9547 0.00000
419 5.9758 0.00000
420 6.0151 0.00000
421 6.0334 0.00000
422 6.0361 0.00000
423 6.0442 0.00000
424 6.0733 0.00000
425 6.1095 0.00000
426 6.1329 0.00000
427 6.2264 0.00000
428 6.2777 0.00000
429 6.3880 0.00000
430 6.4661 0.00000
431 6.5326 0.00000
432 6.6006 0.00000
433 6.6903 0.00000
434 6.7247 0.00000
435 6.7727 0.00000
436 6.7962 0.00000
437 6.8269 0.00000
438 6.8656 0.00000
439 6.8872 0.00000
440 6.9047 0.00000
441 6.9225 0.00000
442 6.9731 0.00000
443 7.0014 0.00000
444 7.1049 0.00000
445 7.2142 0.00000
446 7.2817 0.00000
447 7.6477 0.00000
448 8.1622 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6128 1.00000
2 -21.5397 1.00000
3 -20.9627 1.00000
4 -20.7604 1.00000
5 -10.7456 1.00000
6 -10.4627 1.00000
7 -9.5194 1.00000
8 -8.8408 1.00000
9 -8.6778 1.00000
10 -8.2310 1.00000
11 -8.2287 1.00000
12 -8.1620 1.00000
13 -7.5255 1.00000
14 -7.3422 1.00000
15 -7.3395 1.00000
16 -7.2110 1.00000
17 -7.1047 1.00000
18 -7.0277 1.00000
19 -7.0106 1.00000
20 -7.0045 1.00000
21 -6.9996 1.00000
22 -6.9713 1.00000
23 -6.8240 1.00000
24 -6.8235 1.00000
25 -6.7735 1.00000
26 -6.7668 1.00000
27 -6.6676 1.00000
28 -6.6671 1.00000
29 -6.6397 1.00000
30 -6.6297 1.00000
31 -6.6007 1.00000
32 -6.5997 1.00000
33 -6.4994 1.00000
34 -6.4935 1.00000
35 -6.4638 1.00000
36 -6.3849 1.00000
37 -6.3834 1.00000
38 -6.3746 1.00000
39 -6.2801 1.00000
40 -6.2655 1.00000
41 -6.2652 1.00000
42 -6.2397 1.00000
43 -6.2370 1.00000
44 -6.1313 1.00000
45 -6.1262 1.00000
46 -6.1138 1.00000
47 -6.0766 1.00000
48 -6.0311 1.00000
49 -6.0218 1.00000
50 -5.9597 1.00000
51 -5.9548 1.00000
52 -5.9329 1.00000
53 -5.9262 1.00000
54 -5.9091 1.00000
55 -5.9004 1.00000
56 -5.8893 1.00000
57 -5.8809 1.00000
58 -5.8679 1.00000
59 -5.8644 1.00000
60 -5.8610 1.00000
61 -5.8521 1.00000
62 -5.8474 1.00000
63 -5.8430 1.00000
64 -5.7734 1.00000
65 -5.7652 1.00000
66 -5.6962 1.00000
67 -5.6939 1.00000
68 -5.6335 1.00000
69 -5.6129 1.00000
70 -5.5999 1.00000
71 -5.5376 1.00000
72 -5.5215 1.00000
73 -5.5106 1.00000
74 -5.5034 1.00000
75 -5.4531 1.00000
76 -5.4352 1.00000
77 -5.4295 1.00000
78 -5.3205 1.00000
79 -5.3111 1.00000
80 -5.2283 1.00000
81 -5.1966 1.00000
82 -5.1575 1.00000
83 -5.1362 1.00000
84 -5.1253 1.00000
85 -5.0864 1.00000
86 -5.0747 1.00000
87 -5.0386 1.00000
88 -4.9872 1.00000
89 -4.9779 1.00000
90 -4.9602 1.00000
91 -4.9505 1.00000
92 -4.9170 1.00000
93 -4.9140 1.00000
94 -4.8896 1.00000
95 -4.8793 1.00000
96 -4.8441 1.00000
97 -4.7937 1.00000
98 -4.7877 1.00000
99 -4.7353 1.00000
100 -4.7276 1.00000
101 -4.6884 1.00000
102 -4.6873 1.00000
103 -4.6652 1.00000
104 -4.6541 1.00000
105 -4.6514 1.00000
106 -4.6147 1.00000
107 -4.6120 1.00000
108 -4.5373 1.00000
109 -4.5327 1.00000
110 -4.5019 1.00000
111 -4.4976 1.00000
112 -4.4735 1.00000
113 -4.4628 1.00000
114 -4.4178 1.00000
115 -4.4146 1.00000
116 -4.3847 1.00000
117 -4.2901 1.00000
118 -4.2782 1.00000
119 -4.2750 1.00000
120 -4.2438 1.00000
121 -4.2344 1.00000
122 -4.1865 1.00000
123 -4.1655 1.00000
124 -4.1245 1.00000
125 -4.0862 1.00000
126 -4.0763 1.00000
127 -4.0744 1.00000
128 -4.0461 1.00000
129 -4.0424 1.00000
130 -4.0122 1.00000
131 -3.9811 1.00000
132 -3.9664 1.00000
133 -3.9650 1.00000
134 -3.9581 1.00000
135 -3.9482 1.00000
136 -3.9215 1.00000
137 -3.8978 1.00000
138 -3.8888 1.00000
139 -3.8715 1.00000
140 -3.8523 1.00000
141 -3.8450 1.00000
142 -3.8305 1.00000
143 -3.8028 1.00000
144 -3.7803 1.00000
145 -3.7552 1.00000
146 -3.7027 1.00000
147 -3.6795 1.00000
148 -3.6703 1.00000
149 -3.6664 1.00000
150 -3.6590 1.00000
151 -3.6491 1.00000
152 -3.6416 1.00000
153 -3.6214 1.00000
154 -3.5802 1.00000
155 -3.5770 1.00000
156 -3.5630 1.00000
157 -3.5356 1.00000
158 -3.5329 1.00000
159 -3.5103 1.00000
160 -3.5008 1.00000
161 -3.4666 1.00000
162 -3.4579 1.00000
163 -3.4519 1.00000
164 -3.4458 1.00000
165 -3.4395 1.00000
166 -3.4263 1.00000
167 -3.4071 1.00000
168 -3.3929 1.00000
169 -3.3904 1.00000
170 -3.3532 1.00000
171 -3.3350 1.00000
172 -3.3306 1.00000
173 -3.3174 1.00000
174 -3.3000 1.00000
175 -3.2964 1.00000
176 -3.2897 1.00000
177 -3.2812 1.00000
178 -3.2692 1.00000
179 -3.2632 1.00000
180 -3.2525 1.00000
181 -3.2494 1.00000
182 -3.2303 1.00000
183 -3.1925 1.00000
184 -3.1732 1.00000
185 -3.1667 1.00000
186 -3.1485 1.00000
187 -3.1351 1.00000
188 -3.1318 1.00000
189 -3.1168 1.00000
190 -3.1115 1.00000
191 -3.0992 1.00000
192 -3.0940 1.00000
193 -3.0906 1.00000
194 -3.0881 1.00000
195 -3.0697 1.00000
196 -3.0567 1.00000
197 -3.0499 1.00000
198 -3.0265 1.00000
199 -3.0033 1.00000
200 -2.9894 1.00000
201 -2.8959 1.00000
202 -2.8861 1.00000
203 -2.8714 1.00000
204 -2.8106 1.00000
205 -2.7986 1.00000
206 -2.7936 1.00000
207 -2.7797 1.00000
208 -2.7648 1.00000
209 -2.7382 1.00000
210 -2.6908 1.00000
211 -2.6768 1.00000
212 -2.6731 1.00000
213 -2.6657 1.00000
214 -2.6278 1.00000
215 -2.6049 1.00000
216 -2.5157 1.00000
217 -2.5035 1.00000
218 -2.4977 1.00000
219 -2.4930 1.00000
220 -2.4905 1.00000
221 -2.4478 1.00000
222 -2.3429 1.00000
223 -2.3379 1.00000
224 -2.3353 1.00000
225 -2.3321 1.00000
226 -2.3275 1.00000
227 -2.3256 1.00000
228 -2.3187 1.00000
229 -2.3153 1.00000
230 -2.2956 1.00000
231 -2.2899 1.00000
232 -2.2745 1.00000
233 -2.2565 1.00000
234 -2.2317 1.00000
235 -2.2284 1.00000
236 -2.2158 1.00000
237 -2.2043 1.00000
238 -2.1293 1.00000
239 -2.1239 1.00000
240 -2.1191 1.00000
241 -2.1127 1.00000
242 -2.0728 1.00000
243 -2.0580 1.00000
244 -2.0231 1.00000
245 -1.9678 1.00000
246 -1.9472 1.00000
247 -1.9202 1.00000
248 -1.9100 1.00000
249 -1.8889 1.00000
250 -1.8694 1.00000
251 -1.8558 1.00000
252 -1.8502 1.00000
253 -1.7686 1.00000
254 -1.7586 1.00000
255 -1.7382 1.00000
256 -1.7312 1.00000
257 -1.6683 1.00000
258 -1.6638 1.00000
259 -1.5786 1.00000
260 -1.5632 1.00000
261 -1.5575 1.00000
262 -1.5364 1.00000
263 -1.5250 1.00000
264 -1.5185 1.00000
265 -1.5091 1.00000
266 -1.4707 1.00000
267 -1.4550 1.00000
268 -1.3853 1.00000
269 -1.3782 1.00000
270 -1.3517 1.00000
271 -1.3476 1.00000
272 -1.3383 1.00000
273 -1.3307 1.00000
274 -1.3004 1.00000
275 -1.2964 1.00000
276 -1.2719 1.00000
277 -1.2667 1.00000
278 -1.2653 1.00000
279 -1.2582 1.00000
280 -1.2499 1.00000
281 -1.2284 1.00000
282 -1.2210 1.00000
283 -1.1992 1.00000
284 -1.1934 1.00000
285 -1.1626 1.00000
286 -1.1451 1.00000
287 -1.1347 1.00000
288 -1.1109 1.00000
289 -1.1039 1.00000
290 -1.0629 1.00000
291 -1.0564 1.00000
292 -1.0153 1.00000
293 -1.0010 1.00000
294 -0.9978 1.00000
295 -0.9883 1.00000
296 -0.9823 1.00000
297 -0.9629 1.00000
298 -0.8388 1.00000
299 -0.8306 1.00000
300 -0.7931 1.00000
301 -0.7828 1.00000
302 -0.7741 1.00000
303 -0.7625 1.00000
304 -0.7273 1.00000
305 -0.7222 1.00000
306 -0.7131 1.00000
307 -0.6671 1.00000
308 -0.6561 1.00000
309 -0.6416 1.00000
310 -0.6005 1.00000
311 -0.5962 1.00000
312 -0.5874 1.00000
313 -0.5758 1.00000
314 -0.5414 1.00000
315 -0.5293 1.00000
316 -0.5246 1.00000
317 -0.4924 1.00000
318 -0.4726 1.00000
319 -0.4702 1.00000
320 -0.4563 1.00000
321 -0.4136 1.00000
322 -0.4055 1.00000
323 -0.3806 1.00000
324 -0.3734 1.00000
325 -0.3515 1.00000
326 -0.3502 1.00000
327 -0.3423 1.00000
328 -0.3318 1.00001
329 -0.3275 1.00002
330 -0.3018 1.00040
331 -0.2909 1.00111
332 -0.2866 1.00163
333 -0.2822 1.00235
334 -0.2738 1.00450
335 -0.2668 1.00732
336 -0.2555 1.01439
337 -0.1771 0.69120
338 -0.1597 0.40329
339 -0.1535 0.30412
340 -0.1481 0.22529
341 -0.1009 -0.03485
342 -0.0963 -0.03238
343 -0.0895 -0.02679
344 -0.0845 -0.02220
345 -0.0813 -0.01933
346 -0.0736 -0.01301
347 -0.0492 -0.00243
348 -0.0469 -0.00201
349 0.0814 -0.00000
350 0.0974 -0.00000
351 0.1138 -0.00000
352 0.1429 -0.00000
353 0.1447 -0.00000
354 0.1701 -0.00000
355 0.1747 -0.00000
356 0.1854 -0.00000
357 0.3825 -0.00000
358 0.4917 -0.00000
359 0.5120 -0.00000
360 0.5147 -0.00000
361 0.6214 -0.00000
362 0.6394 -0.00000
363 0.6962 -0.00000
364 0.7045 -0.00000
365 0.7536 -0.00000
366 0.9783 -0.00000
367 1.3346 0.00000
368 1.4497 0.00000
369 1.4536 0.00000
370 1.5521 0.00000
371 1.6235 0.00000
372 1.7343 0.00000
373 1.7546 0.00000
374 1.8205 0.00000
375 1.8214 0.00000
376 1.9503 0.00000
377 1.9785 0.00000
378 2.1458 0.00000
379 2.1555 0.00000
380 2.3268 0.00000
381 2.3392 0.00000
382 2.7886 0.00000
383 2.8186 0.00000
384 2.8357 0.00000
385 2.8691 0.00000
386 3.0460 0.00000
387 3.1173 0.00000
388 3.3673 0.00000
389 3.3683 0.00000
390 3.3823 0.00000
391 3.4268 0.00000
392 3.8326 0.00000
393 3.8382 0.00000
394 4.0131 0.00000
395 4.0345 0.00000
396 4.0973 0.00000
397 4.1404 0.00000
398 4.1621 0.00000
399 4.3002 0.00000
400 4.3102 0.00000
401 4.7822 0.00000
402 5.0848 0.00000
403 5.1013 0.00000
404 5.1138 0.00000
405 5.2331 0.00000
406 5.3060 0.00000
407 5.3228 0.00000
408 5.3990 0.00000
409 5.4437 0.00000
410 5.4900 0.00000
411 5.5218 0.00000
412 5.5618 0.00000
413 5.6382 0.00000
414 5.7658 0.00000
415 5.8034 0.00000
416 5.8213 0.00000
417 5.8785 0.00000
418 5.9610 0.00000
419 5.9875 0.00000
420 6.0046 0.00000
421 6.0323 0.00000
422 6.0361 0.00000
423 6.0413 0.00000
424 6.0491 0.00000
425 6.1023 0.00000
426 6.1405 0.00000
427 6.2111 0.00000
428 6.3210 0.00000
429 6.3892 0.00000
430 6.4459 0.00000
431 6.5005 0.00000
432 6.6114 0.00000
433 6.6899 0.00000
434 6.7571 0.00000
435 6.7732 0.00000
436 6.8019 0.00000
437 6.8239 0.00000
438 6.8415 0.00000
439 6.8770 0.00000
440 6.9055 0.00000
441 6.9258 0.00000
442 6.9667 0.00000
443 6.9903 0.00000
444 7.0103 0.00000
445 7.0889 0.00000
446 7.1804 0.00000
447 7.2731 0.00000
448 7.2931 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6128 1.00000
2 -21.5397 1.00000
3 -20.9627 1.00000
4 -20.7604 1.00000
5 -10.7456 1.00000
6 -10.4628 1.00000
7 -9.5196 1.00000
8 -8.8422 1.00000
9 -8.6765 1.00000
10 -8.2307 1.00000
11 -8.2286 1.00000
12 -8.1618 1.00000
13 -7.5260 1.00000
14 -7.3401 1.00000
15 -7.3385 1.00000
16 -7.2168 1.00000
17 -7.1005 1.00000
18 -7.0231 1.00000
19 -7.0094 1.00000
20 -7.0038 1.00000
21 -6.9999 1.00000
22 -6.9833 1.00000
23 -6.8250 1.00000
24 -6.8225 1.00000
25 -6.7722 1.00000
26 -6.7678 1.00000
27 -6.6683 1.00000
28 -6.6662 1.00000
29 -6.6436 1.00000
30 -6.6240 1.00000
31 -6.5992 1.00000
32 -6.5983 1.00000
33 -6.5003 1.00000
34 -6.4962 1.00000
35 -6.4639 1.00000
36 -6.3864 1.00000
37 -6.3842 1.00000
38 -6.3759 1.00000
39 -6.2764 1.00000
40 -6.2694 1.00000
41 -6.2651 1.00000
42 -6.2405 1.00000
43 -6.2363 1.00000
44 -6.1323 1.00000
45 -6.1283 1.00000
46 -6.1111 1.00000
47 -6.0701 1.00000
48 -6.0338 1.00000
49 -6.0188 1.00000
50 -5.9519 1.00000
51 -5.9516 1.00000
52 -5.9337 1.00000
53 -5.9245 1.00000
54 -5.9132 1.00000
55 -5.9035 1.00000
56 -5.8832 1.00000
57 -5.8774 1.00000
58 -5.8671 1.00000
59 -5.8611 1.00000
60 -5.8604 1.00000
61 -5.8509 1.00000
62 -5.8482 1.00000
63 -5.8452 1.00000
64 -5.7744 1.00000
65 -5.7708 1.00000
66 -5.6973 1.00000
67 -5.6942 1.00000
68 -5.6356 1.00000
69 -5.6125 1.00000
70 -5.5981 1.00000
71 -5.5481 1.00000
72 -5.5169 1.00000
73 -5.5137 1.00000
74 -5.5041 1.00000
75 -5.4449 1.00000
76 -5.4394 1.00000
77 -5.4320 1.00000
78 -5.3240 1.00000
79 -5.3108 1.00000
80 -5.2228 1.00000
81 -5.1896 1.00000
82 -5.1608 1.00000
83 -5.1365 1.00000
84 -5.1175 1.00000
85 -5.0836 1.00000
86 -5.0675 1.00000
87 -5.0558 1.00000
88 -4.9858 1.00000
89 -4.9744 1.00000
90 -4.9653 1.00000
91 -4.9476 1.00000
92 -4.9220 1.00000
93 -4.9110 1.00000
94 -4.8885 1.00000
95 -4.8774 1.00000
96 -4.8551 1.00000
97 -4.7963 1.00000
98 -4.7874 1.00000
99 -4.7374 1.00000
100 -4.7226 1.00000
101 -4.6870 1.00000
102 -4.6835 1.00000
103 -4.6650 1.00000
104 -4.6541 1.00000
105 -4.6456 1.00000
106 -4.6165 1.00000
107 -4.6134 1.00000
108 -4.5376 1.00000
109 -4.5314 1.00000
110 -4.5059 1.00000
111 -4.5020 1.00000
112 -4.4736 1.00000
113 -4.4563 1.00000
114 -4.4192 1.00000
115 -4.4156 1.00000
116 -4.3847 1.00000
117 -4.2923 1.00000
118 -4.2819 1.00000
119 -4.2789 1.00000
120 -4.2422 1.00000
121 -4.2313 1.00000
122 -4.1931 1.00000
123 -4.1626 1.00000
124 -4.1218 1.00000
125 -4.0862 1.00000
126 -4.0744 1.00000
127 -4.0636 1.00000
128 -4.0541 1.00000
129 -4.0359 1.00000
130 -4.0057 1.00000
131 -3.9730 1.00000
132 -3.9676 1.00000
133 -3.9648 1.00000
134 -3.9541 1.00000
135 -3.9467 1.00000
136 -3.9068 1.00000
137 -3.8969 1.00000
138 -3.8911 1.00000
139 -3.8814 1.00000
140 -3.8589 1.00000
141 -3.8510 1.00000
142 -3.8389 1.00000
143 -3.8092 1.00000
144 -3.7937 1.00000
145 -3.7556 1.00000
146 -3.6932 1.00000
147 -3.6726 1.00000
148 -3.6649 1.00000
149 -3.6616 1.00000
150 -3.6596 1.00000
151 -3.6489 1.00000
152 -3.6313 1.00000
153 -3.6171 1.00000
154 -3.5804 1.00000
155 -3.5781 1.00000
156 -3.5607 1.00000
157 -3.5442 1.00000
158 -3.5417 1.00000
159 -3.5078 1.00000
160 -3.5067 1.00000
161 -3.4719 1.00000
162 -3.4658 1.00000
163 -3.4595 1.00000
164 -3.4518 1.00000
165 -3.4445 1.00000
166 -3.4363 1.00000
167 -3.4184 1.00000
168 -3.4112 1.00000
169 -3.3922 1.00000
170 -3.3494 1.00000
171 -3.3355 1.00000
172 -3.3258 1.00000
173 -3.3188 1.00000
174 -3.3092 1.00000
175 -3.2996 1.00000
176 -3.2899 1.00000
177 -3.2862 1.00000
178 -3.2800 1.00000
179 -3.2600 1.00000
180 -3.2582 1.00000
181 -3.2480 1.00000
182 -3.2200 1.00000
183 -3.1879 1.00000
184 -3.1769 1.00000
185 -3.1713 1.00000
186 -3.1436 1.00000
187 -3.1349 1.00000
188 -3.1333 1.00000
189 -3.1211 1.00000
190 -3.0980 1.00000
191 -3.0949 1.00000
192 -3.0859 1.00000
193 -3.0782 1.00000
194 -3.0720 1.00000
195 -3.0692 1.00000
196 -3.0596 1.00000
197 -3.0456 1.00000
198 -3.0227 1.00000
199 -2.9888 1.00000
200 -2.9714 1.00000
201 -2.8980 1.00000
202 -2.8897 1.00000
203 -2.8705 1.00000
204 -2.8055 1.00000
205 -2.7988 1.00000
206 -2.7923 1.00000
207 -2.7833 1.00000
208 -2.7750 1.00000
209 -2.7337 1.00000
210 -2.6881 1.00000
211 -2.6806 1.00000
212 -2.6774 1.00000
213 -2.6678 1.00000
214 -2.6341 1.00000
215 -2.6166 1.00000
216 -2.5130 1.00000
217 -2.5095 1.00000
218 -2.4992 1.00000
219 -2.4950 1.00000
220 -2.4692 1.00000
221 -2.4527 1.00000
222 -2.3424 1.00000
223 -2.3396 1.00000
224 -2.3356 1.00000
225 -2.3342 1.00000
226 -2.3270 1.00000
227 -2.3224 1.00000
228 -2.3147 1.00000
229 -2.3109 1.00000
230 -2.3029 1.00000
231 -2.2904 1.00000
232 -2.2738 1.00000
233 -2.2588 1.00000
234 -2.2271 1.00000
235 -2.2224 1.00000
236 -2.2168 1.00000
237 -2.2035 1.00000
238 -2.1354 1.00000
239 -2.1303 1.00000
240 -2.1104 1.00000
241 -2.1030 1.00000
242 -2.0709 1.00000
243 -2.0551 1.00000
244 -2.0392 1.00000
245 -1.9686 1.00000
246 -1.9500 1.00000
247 -1.9151 1.00000
248 -1.9132 1.00000
249 -1.8774 1.00000
250 -1.8695 1.00000
251 -1.8626 1.00000
252 -1.8497 1.00000
253 -1.7671 1.00000
254 -1.7592 1.00000
255 -1.7344 1.00000
256 -1.7296 1.00000
257 -1.6655 1.00000
258 -1.6630 1.00000
259 -1.5782 1.00000
260 -1.5663 1.00000
261 -1.5621 1.00000
262 -1.5333 1.00000
263 -1.5318 1.00000
264 -1.5160 1.00000
265 -1.5080 1.00000
266 -1.4713 1.00000
267 -1.4516 1.00000
268 -1.3856 1.00000
269 -1.3679 1.00000
270 -1.3570 1.00000
271 -1.3503 1.00000
272 -1.3449 1.00000
273 -1.3360 1.00000
274 -1.2963 1.00000
275 -1.2935 1.00000
276 -1.2772 1.00000
277 -1.2672 1.00000
278 -1.2628 1.00000
279 -1.2513 1.00000
280 -1.2505 1.00000
281 -1.2251 1.00000
282 -1.2221 1.00000
283 -1.2048 1.00000
284 -1.1893 1.00000
285 -1.1624 1.00000
286 -1.1499 1.00000
287 -1.1336 1.00000
288 -1.1135 1.00000
289 -1.0964 1.00000
290 -1.0602 1.00000
291 -1.0577 1.00000
292 -1.0132 1.00000
293 -0.9993 1.00000
294 -0.9963 1.00000
295 -0.9914 1.00000
296 -0.9832 1.00000
297 -0.9653 1.00000
298 -0.8336 1.00000
299 -0.8276 1.00000
300 -0.8114 1.00000
301 -0.7835 1.00000
302 -0.7758 1.00000
303 -0.7684 1.00000
304 -0.7287 1.00000
305 -0.7237 1.00000
306 -0.7098 1.00000
307 -0.6692 1.00000
308 -0.6570 1.00000
309 -0.6360 1.00000
310 -0.6081 1.00000
311 -0.5936 1.00000
312 -0.5911 1.00000
313 -0.5731 1.00000
314 -0.5416 1.00000
315 -0.5293 1.00000
316 -0.5275 1.00000
317 -0.4880 1.00000
318 -0.4743 1.00000
319 -0.4697 1.00000
320 -0.4596 1.00000
321 -0.4170 1.00000
322 -0.4057 1.00000
323 -0.3746 1.00000
324 -0.3727 1.00000
325 -0.3572 1.00000
326 -0.3499 1.00000
327 -0.3426 1.00000
328 -0.3377 1.00001
329 -0.3289 1.00002
330 -0.2986 1.00054
331 -0.2902 1.00119
332 -0.2839 1.00203
333 -0.2816 1.00247
334 -0.2712 1.00542
335 -0.2585 1.01224
336 -0.2549 1.01484
337 -0.1693 0.56446
338 -0.1540 0.31097
339 -0.1505 0.25940
340 -0.1433 0.16240
341 -0.0952 -0.03157
342 -0.0911 -0.02826
343 -0.0833 -0.02113
344 -0.0803 -0.01844
345 -0.0785 -0.01684
346 -0.0769 -0.01554
347 -0.0485 -0.00230
348 -0.0469 -0.00202
349 0.0921 -0.00000
350 0.1036 -0.00000
351 0.1138 -0.00000
352 0.1332 -0.00000
353 0.1341 -0.00000
354 0.1665 -0.00000
355 0.1689 -0.00000
356 0.1853 -0.00000
357 0.3791 -0.00000
358 0.4966 -0.00000
359 0.5123 -0.00000
360 0.5130 -0.00000
361 0.6129 -0.00000
362 0.6389 -0.00000
363 0.6965 -0.00000
364 0.7002 -0.00000
365 0.7511 -0.00000
366 0.9742 -0.00000
367 1.3302 0.00000
368 1.4519 0.00000
369 1.4593 0.00000
370 1.5430 0.00000
371 1.6241 0.00000
372 1.7284 0.00000
373 1.7569 0.00000
374 1.8202 0.00000
375 1.8216 0.00000
376 1.9448 0.00000
377 1.9983 0.00000
378 2.1447 0.00000
379 2.1499 0.00000
380 2.3291 0.00000
381 2.3359 0.00000
382 2.7951 0.00000
383 2.8252 0.00000
384 2.8399 0.00000
385 2.8581 0.00000
386 3.0335 0.00000
387 3.1161 0.00000
388 3.3672 0.00000
389 3.3709 0.00000
390 3.3934 0.00000
391 3.4219 0.00000
392 3.8194 0.00000
393 3.8512 0.00000
394 3.9986 0.00000
395 4.0545 0.00000
396 4.0827 0.00000
397 4.1400 0.00000
398 4.1519 0.00000
399 4.2959 0.00000
400 4.3158 0.00000
401 4.7750 0.00000
402 5.0833 0.00000
403 5.1024 0.00000
404 5.1517 0.00000
405 5.2438 0.00000
406 5.2762 0.00000
407 5.3256 0.00000
408 5.4034 0.00000
409 5.4503 0.00000
410 5.4846 0.00000
411 5.5147 0.00000
412 5.5526 0.00000
413 5.6342 0.00000
414 5.7738 0.00000
415 5.8038 0.00000
416 5.8549 0.00000
417 5.9038 0.00000
418 5.9597 0.00000
419 5.9827 0.00000
420 6.0003 0.00000
421 6.0132 0.00000
422 6.0326 0.00000
423 6.0382 0.00000
424 6.0503 0.00000
425 6.0959 0.00000
426 6.1309 0.00000
427 6.1817 0.00000
428 6.3034 0.00000
429 6.3581 0.00000
430 6.4530 0.00000
431 6.5285 0.00000
432 6.6326 0.00000
433 6.6792 0.00000
434 6.7367 0.00000
435 6.7605 0.00000
436 6.8004 0.00000
437 6.8202 0.00000
438 6.8417 0.00000
439 6.8572 0.00000
440 6.8966 0.00000
441 6.9432 0.00000
442 6.9802 0.00000
443 7.0045 0.00000
444 7.0786 0.00000
445 7.1579 0.00000
446 7.1887 0.00000
447 7.2878 0.00000
448 7.4843 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6128 1.00000
2 -21.5397 1.00000
3 -20.9628 1.00000
4 -20.7604 1.00000
5 -10.7457 1.00000
6 -10.4625 1.00000
7 -9.0614 1.00000
8 -9.0550 1.00000
9 -9.0505 1.00000
10 -8.6770 1.00000
11 -7.7245 1.00000
12 -7.7158 1.00000
13 -7.7103 1.00000
14 -7.3602 1.00000
15 -7.3570 1.00000
16 -7.3544 1.00000
17 -7.0659 1.00000
18 -6.8940 1.00000
19 -6.8892 1.00000
20 -6.8844 1.00000
21 -6.8794 1.00000
22 -6.8760 1.00000
23 -6.8740 1.00000
24 -6.7736 1.00000
25 -6.6495 1.00000
26 -6.6120 1.00000
27 -6.6043 1.00000
28 -6.5932 1.00000
29 -6.5834 1.00000
30 -6.5820 1.00000
31 -6.5796 1.00000
32 -6.5258 1.00000
33 -6.5232 1.00000
34 -6.5202 1.00000
35 -6.5176 1.00000
36 -6.5150 1.00000
37 -6.5133 1.00000
38 -6.3859 1.00000
39 -6.3812 1.00000
40 -6.3736 1.00000
41 -6.3723 1.00000
42 -6.3670 1.00000
43 -6.3639 1.00000
44 -6.3237 1.00000
45 -6.3188 1.00000
46 -6.3151 1.00000
47 -6.0796 1.00000
48 -6.0770 1.00000
49 -6.0743 1.00000
50 -6.0725 1.00000
51 -6.0706 1.00000
52 -6.0700 1.00000
53 -5.9559 1.00000
54 -5.9488 1.00000
55 -5.9443 1.00000
56 -5.9013 1.00000
57 -5.8882 1.00000
58 -5.8804 1.00000
59 -5.8776 1.00000
60 -5.8729 1.00000
61 -5.8690 1.00000
62 -5.6216 1.00000
63 -5.5994 1.00000
64 -5.5968 1.00000
65 -5.5908 1.00000
66 -5.5769 1.00000
67 -5.5740 1.00000
68 -5.5697 1.00000
69 -5.5691 1.00000
70 -5.5611 1.00000
71 -5.5480 1.00000
72 -5.5334 1.00000
73 -5.5311 1.00000
74 -5.4823 1.00000
75 -5.4412 1.00000
76 -5.4379 1.00000
77 -5.4288 1.00000
78 -5.4264 1.00000
79 -5.4233 1.00000
80 -5.3964 1.00000
81 -5.3278 1.00000
82 -5.3054 1.00000
83 -5.2874 1.00000
84 -5.1657 1.00000
85 -5.0928 1.00000
86 -5.0871 1.00000
87 -5.0616 1.00000
88 -4.9661 1.00000
89 -4.9606 1.00000
90 -4.9564 1.00000
91 -4.9521 1.00000
92 -4.9487 1.00000
93 -4.9393 1.00000
94 -4.9305 1.00000
95 -4.9259 1.00000
96 -4.9228 1.00000
97 -4.9173 1.00000
98 -4.8825 1.00000
99 -4.8112 1.00000
100 -4.8086 1.00000
101 -4.8057 1.00000
102 -4.7008 1.00000
103 -4.6277 1.00000
104 -4.6201 1.00000
105 -4.6074 1.00000
106 -4.6052 1.00000
107 -4.5998 1.00000
108 -4.5937 1.00000
109 -4.5842 1.00000
110 -4.4670 1.00000
111 -4.4618 1.00000
112 -4.4587 1.00000
113 -4.3660 1.00000
114 -4.3461 1.00000
115 -4.3376 1.00000
116 -4.2647 1.00000
117 -4.2448 1.00000
118 -4.2377 1.00000
119 -4.2351 1.00000
120 -4.2289 1.00000
121 -4.2245 1.00000
122 -4.2189 1.00000
123 -4.2168 1.00000
124 -4.2133 1.00000
125 -4.2097 1.00000
126 -4.2069 1.00000
127 -4.1996 1.00000
128 -4.0736 1.00000
129 -3.9564 1.00000
130 -3.9392 1.00000
131 -3.9281 1.00000
132 -3.9241 1.00000
133 -3.9051 1.00000
134 -3.9010 1.00000
135 -3.8972 1.00000
136 -3.8928 1.00000
137 -3.8481 1.00000
138 -3.8431 1.00000
139 -3.8187 1.00000
140 -3.7791 1.00000
141 -3.7690 1.00000
142 -3.7627 1.00000
143 -3.7539 1.00000
144 -3.7515 1.00000
145 -3.7398 1.00000
146 -3.7199 1.00000
147 -3.6734 1.00000
148 -3.6644 1.00000
149 -3.6529 1.00000
150 -3.6509 1.00000
151 -3.6483 1.00000
152 -3.6437 1.00000
153 -3.6349 1.00000
154 -3.6213 1.00000
155 -3.6022 1.00000
156 -3.5938 1.00000
157 -3.5865 1.00000
158 -3.5748 1.00000
159 -3.5617 1.00000
160 -3.5514 1.00000
161 -3.5341 1.00000
162 -3.5223 1.00000
163 -3.5021 1.00000
164 -3.4804 1.00000
165 -3.4508 1.00000
166 -3.4452 1.00000
167 -3.4125 1.00000
168 -3.3809 1.00000
169 -3.3739 1.00000
170 -3.3720 1.00000
171 -3.3670 1.00000
172 -3.3601 1.00000
173 -3.3554 1.00000
174 -3.3517 1.00000
175 -3.3471 1.00000
176 -3.3401 1.00000
177 -3.3247 1.00000
178 -3.3134 1.00000
179 -3.3044 1.00000
180 -3.2977 1.00000
181 -3.2801 1.00000
182 -3.2747 1.00000
183 -3.2657 1.00000
184 -3.2465 1.00000
185 -3.2257 1.00000
186 -3.2184 1.00000
187 -3.2087 1.00000
188 -3.1893 1.00000
189 -3.1798 1.00000
190 -3.1506 1.00000
191 -3.1199 1.00000
192 -3.0921 1.00000
193 -3.0478 1.00000
194 -3.0456 1.00000
195 -3.0374 1.00000
196 -3.0336 1.00000
197 -3.0090 1.00000
198 -2.9336 1.00000
199 -2.9296 1.00000
200 -2.9229 1.00000
201 -2.9136 1.00000
202 -2.8944 1.00000
203 -2.8739 1.00000
204 -2.8519 1.00000
205 -2.8395 1.00000
206 -2.7868 1.00000
207 -2.7659 1.00000
208 -2.7454 1.00000
209 -2.7405 1.00000
210 -2.6570 1.00000
211 -2.6410 1.00000
212 -2.6317 1.00000
213 -2.6195 1.00000
214 -2.3772 1.00000
215 -2.3729 1.00000
216 -2.3600 1.00000
217 -2.2963 1.00000
218 -2.2872 1.00000
219 -2.2815 1.00000
220 -2.2803 1.00000
221 -2.2779 1.00000
222 -2.2737 1.00000
223 -2.2520 1.00000
224 -2.2431 1.00000
225 -2.2386 1.00000
226 -2.1997 1.00000
227 -2.1912 1.00000
228 -2.1798 1.00000
229 -2.1730 1.00000
230 -2.1425 1.00000
231 -2.1396 1.00000
232 -2.1310 1.00000
233 -2.1241 1.00000
234 -2.1228 1.00000
235 -2.1187 1.00000
236 -2.1021 1.00000
237 -2.0922 1.00000
238 -2.0832 1.00000
239 -2.0154 1.00000
240 -2.0111 1.00000
241 -2.0038 1.00000
242 -1.9998 1.00000
243 -1.9889 1.00000
244 -1.9869 1.00000
245 -1.9755 1.00000
246 -1.9474 1.00000
247 -1.8949 1.00000
248 -1.8676 1.00000
249 -1.8625 1.00000
250 -1.8606 1.00000
251 -1.8518 1.00000
252 -1.8391 1.00000
253 -1.8327 1.00000
254 -1.8301 1.00000
255 -1.8174 1.00000
256 -1.8052 1.00000
257 -1.7922 1.00000
258 -1.7683 1.00000
259 -1.7628 1.00000
260 -1.7595 1.00000
261 -1.7299 1.00000
262 -1.5393 1.00000
263 -1.5164 1.00000
264 -1.4657 1.00000
265 -1.4238 1.00000
266 -1.4121 1.00000
267 -1.4042 1.00000
268 -1.3652 1.00000
269 -1.3604 1.00000
270 -1.3551 1.00000
271 -1.3514 1.00000
272 -1.3435 1.00000
273 -1.3325 1.00000
274 -1.2542 1.00000
275 -1.2447 1.00000
276 -1.2352 1.00000
277 -1.1586 1.00000
278 -1.1461 1.00000
279 -1.1436 1.00000
280 -1.1409 1.00000
281 -1.1376 1.00000
282 -1.1350 1.00000
283 -1.1256 1.00000
284 -1.1074 1.00000
285 -1.0838 1.00000
286 -1.0234 1.00000
287 -1.0098 1.00000
288 -0.9948 1.00000
289 -0.9878 1.00000
290 -0.9861 1.00000
291 -0.9808 1.00000
292 -0.9762 1.00000
293 -0.9707 1.00000
294 -0.9676 1.00000
295 -0.9630 1.00000
296 -0.9529 1.00000
297 -0.9460 1.00000
298 -0.9406 1.00000
299 -0.9356 1.00000
300 -0.9306 1.00000
301 -0.8808 1.00000
302 -0.8537 1.00000
303 -0.8262 1.00000
304 -0.7754 1.00000
305 -0.6928 1.00000
306 -0.6861 1.00000
307 -0.6819 1.00000
308 -0.6786 1.00000
309 -0.6698 1.00000
310 -0.6641 1.00000
311 -0.5759 1.00000
312 -0.5718 1.00000
313 -0.5666 1.00000
314 -0.5024 1.00000
315 -0.4950 1.00000
316 -0.4933 1.00000
317 -0.4917 1.00000
318 -0.4828 1.00000
319 -0.4745 1.00000
320 -0.4629 1.00000
321 -0.4585 1.00000
322 -0.4502 1.00000
323 -0.4089 1.00000
324 -0.3942 1.00000
325 -0.3921 1.00000
326 -0.3886 1.00000
327 -0.3859 1.00000
328 -0.3848 1.00000
329 -0.3503 1.00000
330 -0.3444 1.00000
331 -0.3416 1.00000
332 -0.3376 1.00001
333 -0.3332 1.00001
334 -0.3317 1.00001
335 -0.3253 1.00003
336 -0.3245 1.00003
337 -0.3183 1.00007
338 -0.3137 1.00011
339 -0.3066 1.00024
340 -0.2964 1.00067
341 -0.2909 1.00111
342 -0.2722 1.00504
343 -0.2336 1.03303
344 -0.0545 -0.00369
345 -0.0506 -0.00274
346 -0.0453 -0.00177
347 -0.0423 -0.00137
348 -0.0370 -0.00085
349 -0.0323 -0.00054
350 -0.0021 -0.00002
351 0.0040 -0.00001
352 0.0081 -0.00001
353 0.2875 -0.00000
354 0.2893 -0.00000
355 0.2963 -0.00000
356 0.3007 -0.00000
357 0.3033 -0.00000
358 0.3063 -0.00000
359 0.5176 -0.00000
360 0.5212 -0.00000
361 0.5271 -0.00000
362 0.5303 -0.00000
363 0.5329 -0.00000
364 0.5358 -0.00000
365 0.6309 -0.00000
366 0.6639 -0.00000
367 0.6793 -0.00000
368 0.9594 -0.00000
369 1.0617 -0.00000
370 1.0869 -0.00000
371 1.1642 -0.00000
372 1.5359 0.00000
373 1.5691 0.00000
374 1.5736 0.00000
375 1.5831 0.00000
376 1.6260 0.00000
377 1.6542 0.00000
378 2.6003 0.00000
379 2.6328 0.00000
380 2.6725 0.00000
381 2.7284 0.00000
382 2.7777 0.00000
383 2.8257 0.00000
384 3.1378 0.00000
385 3.1414 0.00000
386 3.1474 0.00000
387 3.6099 0.00000
388 3.6181 0.00000
389 3.6228 0.00000
390 3.7693 0.00000
391 3.8470 0.00000
392 3.8615 0.00000
393 3.8651 0.00000
394 3.8979 0.00000
395 3.9220 0.00000
396 4.0779 0.00000
397 4.0876 0.00000
398 4.1104 0.00000
399 4.4845 0.00000
400 4.4903 0.00000
401 4.5076 0.00000
402 4.7387 0.00000
403 4.7827 0.00000
404 4.7923 0.00000
405 4.8496 0.00000
406 5.0598 0.00000
407 5.2173 0.00000
408 5.3092 0.00000
409 5.3822 0.00000
410 5.4131 0.00000
411 5.5320 0.00000
412 5.6048 0.00000
413 5.7468 0.00000
414 5.7923 0.00000
415 5.8084 0.00000
416 5.8627 0.00000
417 5.9121 0.00000
418 5.9316 0.00000
419 5.9618 0.00000
420 6.0188 0.00000
421 6.0394 0.00000
422 6.0869 0.00000
423 6.1102 0.00000
424 6.1561 0.00000
425 6.2487 0.00000
426 6.4160 0.00000
427 6.4683 0.00000
428 6.4893 0.00000
429 6.5017 0.00000
430 6.5251 0.00000
431 6.5469 0.00000
432 6.5639 0.00000
433 6.6163 0.00000
434 6.6443 0.00000
435 6.6828 0.00000
436 6.7035 0.00000
437 6.7587 0.00000
438 6.9293 0.00000
439 6.9809 0.00000
440 7.0476 0.00000
441 7.0657 0.00000
442 7.3491 0.00000
443 7.3790 0.00000
444 7.4388 0.00000
445 7.5417 0.00000
446 7.5971 0.00000
447 7.6889 0.00000
448 8.2897 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
-6.673 0.000 0.000 -0.012 -0.000 -6.770 0.000 0.000
0.000 -6.554 -0.001 0.000 -0.011 0.000 -6.655 -0.001
0.000 -0.001 -6.547 0.000 0.000 0.000 -0.001 -6.648
-0.012 0.000 0.000 -6.556 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.673 -0.000 -0.011 -0.000
-6.770 0.000 0.000 -0.012 -0.000 -6.852 0.000 0.000
0.000 -6.655 -0.001 0.000 -0.011 0.000 -6.739 -0.001
0.000 -0.001 -6.648 0.000 -0.000 0.000 -0.001 -6.733
-0.012 0.000 0.000 -6.656 0.000 -0.012 0.000 0.000
-0.000 -0.011 -0.000 0.000 -6.770 -0.000 -0.010 -0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -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
-6.673 0.000 0.000 -0.012 -0.000 -6.770 0.000 0.000
0.000 -6.554 -0.001 0.000 -0.011 0.000 -6.655 -0.001
0.000 -0.001 -6.547 0.000 0.000 0.000 -0.001 -6.648
-0.012 0.000 0.000 -6.556 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.673 -0.000 -0.011 -0.000
-6.770 0.000 0.000 -0.012 -0.000 -6.852 0.000 0.000
0.000 -6.655 -0.001 0.000 -0.011 0.000 -6.739 -0.001
0.000 -0.001 -6.648 0.000 -0.000 0.000 -0.001 -6.733
-0.012 0.000 0.000 -6.656 0.000 -0.012 0.000 0.000
-0.000 -0.011 -0.000 0.000 -6.770 -0.000 -0.010 -0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -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
3.144 -0.001 0.005 -0.230 -0.002 -2.111 0.001 -0.003 0.050 0.001 0.001 -0.000 0.000 -0.000 -0.051 0.000
-0.001 4.047 -0.013 0.002 -0.223 0.001 -2.230 0.006 -0.000 0.054 -0.008 0.002 -0.264 -0.001 -0.001 0.015
0.005 -0.013 4.329 0.011 -0.012 -0.003 0.006 -2.750 -0.006 0.009 0.860 -0.143 0.001 -0.325 -0.000 0.000
-0.230 0.002 0.011 4.015 0.001 0.058 -0.000 -0.006 -2.214 -0.000 0.005 -0.001 -0.000 -0.000 -0.264 -0.000
-0.002 -0.223 -0.012 0.001 3.147 0.001 0.046 0.009 -0.000 -2.116 -0.004 0.000 -0.050 0.001 0.000 0.003
-2.111 0.001 -0.003 0.058 0.001 2.710 -0.001 0.002 0.072 -0.001 -0.001 0.000 -0.000 0.000 0.050 0.000
0.001 -2.230 0.006 -0.000 0.046 -0.001 2.246 -0.001 -0.001 0.073 0.006 -0.001 0.250 0.002 0.000 -0.017
-0.003 0.006 -2.750 -0.006 0.009 0.002 -0.001 2.946 0.003 -0.006 -0.748 0.099 -0.000 0.379 -0.000 0.000
0.050 -0.000 -0.006 -2.214 -0.000 0.072 -0.001 0.003 2.240 -0.001 -0.003 0.001 -0.000 -0.000 0.251 0.000
0.001 0.054 0.009 -0.000 -2.116 -0.001 0.073 -0.006 -0.001 2.716 0.004 0.000 0.049 -0.000 -0.000 -0.003
0.001 -0.008 0.860 0.005 -0.004 -0.001 0.006 -0.748 -0.003 0.004 2.316 -0.469 0.001 0.188 -0.001 -0.000
-0.000 0.002 -0.143 -0.001 0.000 0.000 -0.001 0.099 0.001 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.264 0.001 -0.000 -0.050 -0.000 0.250 -0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.325 -0.000 0.001 0.000 0.002 0.379 -0.000 -0.000 0.188 -0.068 0.000 0.154 -0.000 -0.000
-0.051 -0.001 -0.000 -0.264 0.000 0.050 0.000 -0.000 0.251 -0.000 -0.001 0.000 -0.000 -0.000 0.280 0.000
0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001
-0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 0.000
0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71575
E6 (eV) : -19.9431
E8 (eV) : -17.7726
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 389010.44113388387.03289************ -447.84056 -157.69038 48.35022
Hartree399285.47600398774.34355************ -289.82477 -152.80549 55.16056
E(xc) -2991.49340 -2991.73423 -3010.47594 -0.57944 -0.13686 -0.00213
Local ************************806355.90825 711.48044 302.42146 -106.39164
n-local 306.13962 303.66723 240.79374 0.36366 2.14864 -0.06601
augment 3336.46180 3336.49262 3451.50364 0.85987 -0.26561 -0.30873
Kinetic 9864.19527 9854.86618 10176.64083 23.27111 3.92003 3.19289
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68905 -39.62518 -26.72064 0.02393 0.02020 -0.01885
-------------------------------------------------------------------------------------
Total -64.94759 -62.85962 4.38609 -2.24576 -2.38802 -0.08369
in kB -33.64656 -32.56487 2.27224 -1.16343 -1.23713 -0.04336
external pressure = -21.31 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.715E+00 0.144E+00 0.287E+04 0.701E+00 -.112E+00 -.287E+04 0.164E-01 -.327E-01 -.102E+01 -.514E-03 -.185E-02 0.319E-01
0.380E+00 -.104E+01 0.287E+04 -.367E+00 0.103E+01 -.287E+04 -.118E-01 0.618E-02 -.100E+01 -.212E-02 0.564E-03 0.310E-01
-.198E-01 -.794E+00 0.287E+04 0.449E-01 0.808E+00 -.287E+04 -.216E-01 -.134E-01 -.103E+01 -.392E-02 -.216E-02 0.329E-01
0.995E+00 -.205E+01 0.287E+04 -.986E+00 0.206E+01 -.287E+04 -.647E-02 -.477E-02 -.103E+01 -.196E-02 -.151E-02 0.327E-01
0.725E+00 0.177E+01 0.287E+04 -.732E+00 -.175E+01 -.287E+04 0.121E-01 -.226E-01 -.103E+01 0.935E-03 -.105E-02 0.322E-01
0.351E+00 0.111E+01 0.287E+04 -.343E+00 -.110E+01 -.286E+04 -.645E-02 -.131E-01 -.108E+01 -.210E-03 -.608E-03 0.329E-01
-.911E+00 0.239E+01 0.287E+04 0.915E+00 -.235E+01 -.287E+04 -.150E-02 -.341E-01 -.106E+01 -.249E-02 -.679E-03 0.329E-01
0.145E+01 0.610E+00 0.287E+04 -.144E+01 -.609E+00 -.287E+04 -.772E-02 0.966E-03 -.107E+01 -.486E-03 0.108E-02 0.317E-01
-.180E+00 -.210E+01 0.287E+04 0.176E+00 0.210E+01 -.286E+04 0.624E-02 -.348E-02 -.102E+01 0.217E-02 -.895E-03 0.331E-01
0.556E-01 -.107E+01 0.287E+04 -.840E-01 0.109E+01 -.287E+04 0.282E-01 -.222E-01 -.101E+01 0.345E-02 -.111E-02 0.323E-01
-.134E+01 -.985E+00 0.287E+04 0.132E+01 0.977E+00 -.287E+04 0.222E-01 0.468E-02 -.993E+00 0.193E-02 0.995E-03 0.319E-01
0.533E+00 -.170E+01 0.288E+04 -.533E+00 0.172E+01 -.288E+04 0.996E-03 -.193E-01 -.102E+01 0.980E-03 -.145E-02 0.335E-01
-.142E+01 0.125E+01 0.287E+04 0.142E+01 -.126E+01 -.287E+04 0.991E-03 0.899E-02 -.106E+01 0.773E-04 0.212E-02 0.327E-01
-.702E+00 0.164E+01 0.287E+04 0.714E+00 -.162E+01 -.287E+04 -.924E-02 -.222E-01 -.104E+01 -.974E-03 0.154E-02 0.337E-01
-.410E+00 0.106E+01 0.287E+04 0.412E+00 -.107E+01 -.287E+04 -.189E-02 0.909E-02 -.986E+00 0.628E-03 0.376E-02 0.320E-01
0.100E+01 0.984E+00 0.288E+04 -.101E+01 -.971E+00 -.288E+04 0.583E-02 -.141E-01 -.102E+01 0.252E-02 0.128E-02 0.326E-01
0.235E+00 -.212E+01 0.106E+04 -.242E+00 0.214E+01 -.106E+04 0.828E-02 -.158E-01 -.373E+00 0.199E-02 -.115E-02 0.110E+00
-.233E+01 0.582E+00 0.107E+04 0.233E+01 -.555E+00 -.107E+04 -.346E-03 -.294E-01 -.425E+00 -.101E-02 -.136E-02 0.109E+00
-.281E+01 -.293E+01 0.107E+04 0.282E+01 0.296E+01 -.107E+04 -.115E-02 -.280E-01 -.380E+00 -.234E-02 -.249E-02 0.109E+00
0.398E+01 0.885E+00 0.107E+04 -.398E+01 -.850E+00 -.107E+04 -.676E-02 -.384E-01 -.333E+00 0.222E-02 0.221E-03 0.108E+00
-.259E+00 0.127E+01 0.106E+04 0.260E+00 -.128E+01 -.106E+04 0.248E-02 0.117E-01 -.391E+00 0.106E-02 0.165E-02 0.109E+00
0.341E+01 0.435E+01 0.106E+04 -.335E+01 -.434E+01 -.106E+04 -.598E-01 -.499E-02 -.417E+00 0.128E-02 0.306E-02 0.108E+00
0.562E+00 -.213E+01 0.106E+04 -.536E+00 0.215E+01 -.106E+04 -.280E-01 -.166E-01 -.360E+00 -.257E-02 -.131E-03 0.108E+00
0.113E+01 0.260E+01 0.106E+04 -.107E+01 -.258E+01 -.106E+04 -.700E-01 -.920E-02 -.446E+00 -.786E-03 0.146E-03 0.108E+00
-.363E+01 0.637E+00 0.108E+04 0.361E+01 -.596E+00 -.108E+04 0.168E-01 -.487E-01 -.388E+00 -.307E-02 -.564E-03 0.108E+00
-.364E+00 -.592E+01 0.107E+04 0.368E+00 0.592E+01 -.107E+04 -.214E-02 0.438E-02 -.354E+00 -.236E-02 -.279E-02 0.107E+00
0.188E+01 0.814E+00 0.108E+04 -.189E+01 -.815E+00 -.108E+04 0.303E-02 -.206E-02 -.333E+00 0.187E-02 0.938E-03 0.107E+00
0.280E+01 -.530E+01 0.107E+04 -.281E+01 0.529E+01 -.107E+04 0.879E-02 0.123E-01 -.356E+00 0.273E-02 -.135E-02 0.108E+00
-.316E+01 0.403E+01 0.106E+04 0.314E+01 -.403E+01 -.106E+04 0.159E-01 0.688E-02 -.399E+00 -.914E-03 0.779E-03 0.108E+00
-.279E+00 0.678E+00 0.106E+04 0.256E+00 -.697E+00 -.106E+04 0.240E-01 0.168E-01 -.422E+00 0.180E-02 0.681E-03 0.109E+00
-.883E+00 0.571E+01 0.107E+04 0.846E+00 -.572E+01 -.107E+04 0.427E-01 0.139E-01 -.411E+00 0.424E-03 0.368E-02 0.108E+00
0.771E-01 -.305E+01 0.105E+04 -.759E-01 0.296E+01 -.105E+04 -.199E-02 0.938E-01 -.506E+00 -.281E-03 -.123E-02 0.108E+00
0.101E+02 0.179E+02 -.745E+03 -.101E+02 -.179E+02 0.745E+03 -.224E-01 0.681E-02 0.295E+00 0.967E-03 0.179E-02 0.107E+00
0.158E+02 -.577E+01 -.735E+03 -.158E+02 0.577E+01 0.735E+03 0.101E-01 0.594E-02 0.376E+00 0.130E-02 -.216E-03 0.108E+00
0.104E+02 0.969E+01 -.769E+03 -.104E+02 -.969E+01 0.769E+03 0.194E-01 -.433E-02 0.368E+00 0.296E-03 0.147E-02 0.109E+00
0.190E+01 -.380E+01 -.766E+03 -.193E+01 0.377E+01 0.766E+03 0.319E-01 0.297E-01 0.414E+00 0.451E-03 -.442E-03 0.109E+00
0.242E+01 0.147E+02 -.780E+03 -.240E+01 -.147E+02 0.779E+03 -.147E-01 0.170E-01 0.377E+00 0.906E-03 0.137E-02 0.109E+00
-.448E+01 -.580E+01 -.782E+03 0.447E+01 0.580E+01 0.782E+03 0.625E-02 0.438E-02 0.405E+00 0.123E-02 -.886E-03 0.109E+00
0.305E+01 0.623E+01 -.783E+03 -.306E+01 -.627E+01 0.783E+03 0.607E-02 0.293E-01 0.387E+00 0.763E-03 0.147E-02 0.109E+00
0.674E+01 -.620E+01 -.775E+03 -.672E+01 0.626E+01 0.775E+03 -.132E-01 -.578E-01 0.402E+00 0.913E-03 -.582E-03 0.109E+00
-.171E+02 -.789E+01 -.745E+03 0.171E+02 0.788E+01 0.744E+03 0.144E-01 0.402E-02 0.352E+00 -.417E-03 -.167E-02 0.107E+00
-.885E+01 0.155E+02 -.741E+03 0.892E+01 -.155E+02 0.741E+03 -.904E-01 0.477E-02 0.389E+00 -.807E-03 0.664E-03 0.107E+00
-.103E+01 -.924E+01 -.718E+03 0.105E+01 0.926E+01 0.718E+03 -.253E-01 -.205E-01 0.251E+00 -.132E-02 -.120E-02 0.105E+00
-.108E+02 0.642E+01 -.771E+03 0.108E+02 -.651E+01 0.771E+03 -.875E-02 0.869E-01 0.428E+00 -.457E-03 0.435E-03 0.108E+00
-.629E+01 -.171E+02 -.755E+03 0.628E+01 0.172E+02 0.755E+03 0.165E-02 -.677E-01 0.457E+00 -.150E-02 -.141E-02 0.107E+00
-.150E+01 -.170E+01 -.788E+03 0.148E+01 0.169E+01 0.787E+03 0.144E-01 0.625E-02 0.372E+00 -.148E-02 0.445E-03 0.108E+00
0.425E+01 -.197E+02 -.773E+03 -.425E+01 0.197E+02 0.773E+03 0.669E-02 0.723E-01 0.246E+00 -.661E-03 -.135E-02 0.107E+00
-.387E+01 0.688E+01 -.784E+03 0.388E+01 -.688E+01 0.784E+03 -.171E-01 0.110E-02 0.381E+00 -.186E-03 0.187E-03 0.108E+00
0.175E+02 0.587E+02 -.241E+04 -.177E+02 -.594E+02 0.241E+04 0.163E+00 0.657E+00 0.190E+01 -.127E-02 -.128E-02 0.328E-01
0.277E+02 0.614E+02 -.260E+04 -.277E+02 -.616E+02 0.260E+04 -.895E-02 0.173E+00 0.971E+00 0.802E-03 0.564E-03 0.328E-01
0.706E+02 0.550E+02 -.251E+04 -.711E+02 -.558E+02 0.250E+04 0.474E+00 0.811E+00 0.221E+01 -.262E-04 0.477E-03 0.339E-01
-.128E+02 0.698E+02 -.258E+04 0.128E+02 -.698E+02 0.258E+04 -.285E-01 0.452E-01 0.913E+00 0.477E-04 -.796E-03 0.324E-01
0.225E+02 -.842E+02 -.246E+04 -.221E+02 0.850E+02 0.246E+04 -.365E+00 -.799E+00 0.213E+01 -.194E-02 -.369E-03 0.332E-01
0.103E+02 -.233E+02 -.263E+04 -.104E+02 0.234E+02 0.262E+04 0.598E-01 -.665E-01 0.868E+00 -.717E-03 0.175E-03 0.327E-01
0.512E+02 -.279E+02 -.257E+04 -.516E+02 0.281E+02 0.257E+04 0.365E+00 -.234E+00 0.117E+01 0.405E-03 -.771E-04 0.342E-01
0.849E+01 0.857E+01 -.264E+04 -.850E+01 -.854E+01 0.264E+04 0.139E-01 -.310E-01 0.961E+00 0.125E-02 0.440E-03 0.332E-01
0.127E+02 0.183E+02 -.264E+04 -.128E+02 -.184E+02 0.264E+04 0.479E-01 0.114E+00 0.958E+00 -.683E-04 0.133E-02 0.334E-01
-.193E+01 0.121E+02 -.262E+04 0.183E+01 -.121E+02 0.262E+04 0.103E+00 0.152E-01 0.975E+00 0.529E-03 0.153E-03 0.328E-01
-.282E+02 0.203E+02 -.263E+04 0.282E+02 -.203E+02 0.263E+04 0.225E-01 0.407E-01 0.932E+00 -.776E-03 0.554E-04 0.327E-01
-.838E+02 0.236E+02 -.252E+04 0.841E+02 -.238E+02 0.252E+04 -.255E+00 0.208E+00 0.841E+00 0.792E-03 -.162E-02 0.324E-01
-.122E+02 -.225E+02 -.263E+04 0.123E+02 0.225E+02 0.263E+04 -.349E-01 -.334E-01 0.926E+00 0.131E-02 0.115E-02 0.336E-01
-.432E+02 -.879E+02 -.246E+04 0.435E+02 0.881E+02 0.246E+04 -.287E+00 -.153E+00 -.130E+00 -.474E-03 -.669E-03 0.345E-01
-.617E+01 -.508E+02 -.262E+04 0.623E+01 0.510E+02 0.262E+04 -.527E-01 -.110E+00 0.897E+00 -.184E-02 0.847E-03 0.330E-01
-.363E+02 -.298E+02 -.261E+04 0.363E+02 0.299E+02 0.261E+04 -.375E-01 -.329E-01 0.915E+00 0.207E-02 -.415E-03 0.326E-01
-.501E+02 0.738E+02 -.277E+03 0.568E+02 -.860E+02 0.278E+03 -.439E+01 0.897E+01 -.202E+01 -.698E-04 0.595E-04 -.300E-02
-.420E+02 -.627E+02 -.265E+03 0.449E+02 0.666E+02 0.261E+03 -.262E+01 -.454E+01 0.419E+01 -.594E-04 -.498E-04 -.240E-02
-.362E+02 0.284E+02 -.317E+03 0.435E+02 -.321E+02 0.320E+03 -.707E+01 0.341E+01 -.286E+01 -.406E-03 0.153E-03 -.313E-02
0.188E+02 -.927E+02 -.332E+03 -.191E+02 0.101E+03 0.335E+03 0.168E+00 -.797E+01 -.276E+01 -.103E-03 -.257E-03 -.310E-02
-.269E+02 -.102E+03 -.170E+04 -.604E+01 0.117E+03 0.171E+04 0.304E+02 -.101E+02 -.125E+02 -.431E-03 -.299E-03 -.178E-01
0.164E+03 -.525E+01 -.182E+04 -.197E+03 -.174E+02 0.180E+04 0.326E+02 0.227E+02 0.221E+02 -.573E-03 0.338E-03 -.185E-01
-.207E+03 0.272E+03 -.160E+04 0.231E+03 -.309E+03 0.158E+04 -.244E+02 0.362E+02 0.176E+02 -.866E-04 -.256E-04 -.178E-01
0.267E+03 -.130E+02 -.163E+04 -.317E+03 0.164E+02 0.163E+04 0.491E+02 -.371E+01 0.153E+01 -.281E-03 0.680E-04 -.180E-01
-.156E+03 -.141E+03 -.172E+04 0.159E+03 0.147E+03 0.173E+04 -.324E+01 -.589E+01 -.642E+01 -.100E-03 -.219E-04 -.177E-01
-----------------------------------------------------------------------------------------------
-.706E+02 -.395E+02 -.239E+02 -.284E-13 -.114E-12 -.432E-11 0.706E+02 0.395E+02 0.195E+02 -.197E-02 0.101E-03 0.441E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00194 6.36606 0.01964 0.002308 -0.001999 -0.007160
9.61872 8.76654 0.01611 -0.000551 -0.001668 0.001689
8.23237 6.36680 0.01851 -0.000405 -0.001086 -0.009307
6.84442 8.76711 0.02581 0.000930 -0.002669 -0.006587
12.38710 3.96462 0.02071 0.005426 -0.002471 -0.006511
11.00377 1.56233 0.03039 0.001511 -0.001287 0.002593
9.61787 3.96440 0.02192 -0.000360 -0.002113 -0.010677
2.68873 1.56537 0.02147 0.000102 0.003004 -0.000264
15.15998 8.76638 0.03082 0.004683 -0.002136 -0.003635
13.77196 6.36755 0.01640 0.003179 -0.002018 -0.001599
12.38725 8.76592 0.02279 0.002496 -0.002449 0.002653
5.45885 6.36644 0.01578 0.002534 0.000099 -0.006090
8.23091 1.56243 0.02642 0.001575 -0.000020 -0.004003
6.84660 3.96360 0.01994 0.001181 -0.000090 -0.010934
5.45997 1.56317 0.02557 0.000879 -0.001403 -0.004665
4.07337 3.96403 0.01603 -0.000580 0.000608 -0.010797
12.38783 7.16120 2.31743 0.002709 -0.002953 -0.007018
11.00369 4.75777 2.31656 0.006801 -0.002663 -0.021322
9.61853 7.16422 2.31356 0.005364 -0.004845 -0.008266
13.77408 4.76045 2.30784 0.001304 -0.003124 -0.007310
11.00360 9.56079 2.32334 0.003850 0.003759 -0.007989
4.07754 2.36185 2.31910 0.002204 0.005474 -0.005090
8.23482 9.56566 2.31451 -0.004813 0.006826 -0.022436
12.39325 2.35835 2.32227 -0.008528 0.007664 0.004142
8.23214 4.76051 2.31083 -0.003866 -0.007651 -0.009993
6.84379 7.16143 2.31286 -0.000218 -0.003680 -0.004084
5.45879 4.75933 2.30679 0.000247 -0.001997 -0.021567
15.16021 7.15916 2.31638 -0.000334 0.001192 -0.006800
9.61903 2.35591 2.32114 -0.004834 0.007568 -0.000281
13.77344 9.56072 2.32618 0.002912 -0.001329 -0.003098
6.84583 2.35908 2.32135 0.006344 0.007232 -0.009101
16.54728 9.55528 2.33409 -0.001075 0.005674 -0.008998
5.46076 3.15283 4.57232 0.013050 0.000223 -0.002643
4.06937 5.55325 4.55345 -0.006556 0.003343 0.002087
2.68499 3.15294 4.57466 -0.008825 -0.001374 -0.007903
12.38422 5.55113 4.56815 0.003271 0.000774 -0.009023
6.84632 0.75654 4.58627 0.002234 -0.000196 -0.003614
11.00231 7.95749 4.57999 0.001653 0.001821 -0.011028
4.07312 0.75874 4.58155 -0.000147 -0.001527 -0.005894
13.77379 7.96183 4.57645 0.002442 0.005633 -0.003963
9.62230 5.55330 4.56385 0.005413 -0.005475 -0.027727
8.23989 3.15183 4.57036 -0.016329 -0.003844 -0.029494
6.84596 5.55529 4.55446 -0.011463 -0.004160 -0.031279
11.00548 3.14670 4.57818 0.007395 -0.001643 -0.018004
8.23125 7.97198 4.56057 -0.002807 0.039253 -0.050807
1.30064 0.75515 4.58562 -0.002509 0.003499 -0.007033
5.45943 7.95169 4.58865 0.002398 0.004274 -0.015183
9.61850 0.75265 4.58993 -0.002275 0.004489 -0.005209
6.84690 3.93935 6.84032 -0.043040 -0.020270 -0.119737
5.45597 1.54451 6.88471 0.001076 -0.006707 -0.014023
4.05412 3.94148 6.84204 -0.012420 -0.017524 -0.033346
8.23128 1.54879 6.88835 0.000805 -0.013622 -0.039848
5.45534 6.34992 6.84465 -0.007904 0.028162 -0.035842
15.15419 8.75411 6.89156 -0.001586 0.002709 -0.014201
13.75436 6.35970 6.84179 -0.003825 -0.002412 -0.005488
12.38476 8.75562 6.88596 -0.002125 0.006704 -0.014057
2.68012 1.54557 6.88460 0.004349 0.003744 -0.018451
12.37865 3.95009 6.87670 0.006445 0.004262 -0.012231
10.99900 1.54888 6.89138 0.001495 0.000245 -0.020348
9.62451 3.94621 6.86791 0.073009 0.006020 -0.168402
9.61665 8.75762 6.87962 -0.003391 -0.000607 -0.018581
8.24447 6.37604 6.81300 0.037555 0.049041 -0.051038
6.84658 8.75712 6.88409 0.000120 -0.000463 -0.017171
11.00184 6.35459 6.87619 -0.012994 -0.007163 -0.018046
8.19758 4.00819 9.53651 2.347570 -3.217143 -0.610201
8.19260 5.45906 8.71665 0.192915 -0.626644 0.197209
5.54407 4.88033 9.57199 0.272180 -0.205086 0.152477
4.71361 6.16855 9.55667 -0.186928 0.337135 0.159008
7.77805 4.80627 9.36852 -2.578758 4.784150 -1.277367
4.71054 5.25553 9.23100 -0.065065 -0.008775 -0.021789
8.52810 3.28706 10.91979 0.001043 -0.755560 1.560564
6.39293 4.48546 11.48037 -0.391229 -0.322143 0.662007
7.83676 4.42045 11.55634 0.350784 -0.062590 0.220124
-----------------------------------------------------------------------------------
total drift: -0.000426 0.000047 0.011591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.2447510349 eV
energy without entropy= -454.2428985909 energy(sigma->0) = -454.24413355
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 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 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.194 7.835
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.197 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.274 7.199 7.839
42 0.366 0.274 7.198 7.837
43 0.367 0.275 7.198 7.840
44 0.366 0.274 7.198 7.837
45 0.366 0.273 7.203 7.842
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.193 7.832
48 0.365 0.273 7.198 7.836
49 0.368 0.215 7.218 7.801
50 0.374 0.213 7.205 7.793
51 0.367 0.212 7.210 7.789
52 0.375 0.214 7.203 7.792
53 0.365 0.216 7.209 7.790
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.215 7.213 7.804
61 0.376 0.216 7.201 7.793
62 0.387 0.229 7.222 7.837
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.203 7.793
65 1.257 0.875 0.466 2.597
66 1.135 0.663 0.326 2.124
67 1.166 0.650 0.356 2.172
68 1.186 0.640 0.358 2.184
69 0.148 0.650 0.000 0.797
70 0.148 0.639 0.000 0.787
71 0.154 0.627 0.000 0.781
72 0.154 0.626 0.000 0.780
73 0.524 0.689 0.108 1.321
--------------------------------------------------
tot 29.56 21.68 462.48 513.72
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): 5907.716
User time (sec): 4640.436
System time (sec): 1267.280
Elapsed time (sec): 5910.661
Maximum memory used (kb): 212432.
Average memory used (kb): N/A
Minor page faults: 561142
Major page faults: 5
Voluntary context switches: 3196