iterations/neb1_max2_image03_iter37_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 13:44:32
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 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 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 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 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 4 2.77 12 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 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 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 0.000- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 39 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 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 20 2.77 24 2.77 21 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 18 2.77 22 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 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 18 2.77 26 2.77 27 2.77 29 2.78
19 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 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78
23 2.78 4 2.79 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 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 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 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 48 2.77 17 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 25 2.77 27 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 30 2.77 29 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 22 2.76 31 2.76 49 2.76 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78
42 2.78 27 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 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 44 2.77 22 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 34 2.77 44 2.77 38 2.77
55 2.78 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 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 40 2.77 19 2.77 45 2.77 37 2.77 41 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 21 2.77 35 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 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 62 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 49 2.77 41 2.77 25 2.77
33 2.78 43 2.78 60 2.79 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 34 2.78 62 2.78 41 2.78
42 2.78 45 2.79 49 2.79 53 2.80
44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 35 2.77 48 2.77 42 2.77 36 2.77 41 2.78
18 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 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 24 2.77 39 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 53 2.76 32 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 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 33 2.76 52 2.76 50 2.77 42 2.77 53 2.78 60 2.79 51 2.79 43 2.79
62 2.82
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 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 49 2.79 55 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.76 54 2.77 63 2.78 49 2.78 55 2.79 51 2.79 34 2.79 62 2.79
43 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.77 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 58 2.77 54 2.77 40 2.78 36 2.78 53 2.79 51 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 2.79 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 63 2.77 57 2.77 54 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.78 44 2.78 49 2.79 42 2.79
41 2.80 62 2.80
61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.81
62 0.411 0.665 0.234- 66 2.11 61 2.74 45 2.75 64 2.75 41 2.76 63 2.76 43 2.78 53 2.79
60 2.80 49 2.82
63 0.161 0.912 0.237- 62 2.76 57 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.533 0.420 0.326- 69 1.02 66 1.62
66 0.459 0.570 0.300- 69 1.03 65 1.62 62 2.11 60 2.77
67 0.246 0.509 0.330- 70 0.98 68 1.55
68 0.102 0.644 0.330- 70 0.97 67 1.55
69 0.439 0.508 0.321- 65 1.02 66 1.03
70 0.152 0.549 0.318- 68 0.97 67 0.98
71 0.598 0.334 0.381-
72 0.349 0.458 0.398-
73 0.478 0.463 0.397-
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)
0.660862370 0.662989900 0.000643510
0.411078060 0.913007120 0.000562600
0.410983120 0.663080960 0.000583310
0.160815710 0.913055570 0.000859190
0.910879800 0.412888060 0.000681070
0.911158230 0.162698930 0.001052130
0.661064250 0.412859870 0.000702910
0.160977100 0.163057040 0.000736000
0.910926380 0.912990280 0.001049750
0.910642020 0.663152900 0.000551960
0.660845720 0.912943480 0.000797430
0.160873680 0.663050980 0.000511850
0.661051440 0.162729410 0.000893160
0.411137310 0.412805850 0.000638540
0.411089860 0.162781810 0.000852020
0.160973800 0.412864260 0.000493810
0.744464510 0.745805300 0.079739360
0.744778190 0.495497140 0.079657000
0.494542450 0.746096580 0.079583390
0.994522360 0.495775490 0.079412020
0.494613020 0.995797410 0.079945890
0.244760110 0.246026650 0.079781950
0.244536940 0.996312870 0.079601680
0.994908110 0.245693120 0.079936540
0.494573070 0.495767330 0.079483290
0.244380850 0.745809380 0.079583310
0.244495070 0.495688520 0.079329190
0.994592280 0.745621820 0.079711280
0.744833040 0.245440220 0.079886670
0.744482140 0.995735730 0.080052710
0.494629160 0.245736230 0.079851400
0.994889040 0.995208780 0.080316140
0.328389640 0.328301950 0.157293440
0.077787580 0.578397630 0.156723510
0.077932810 0.328365730 0.157418980
0.827954590 0.578165380 0.157184380
0.578139950 0.078783020 0.157825260
0.577996540 0.828792300 0.157587140
0.327869330 0.079014780 0.157653860
0.827729800 0.829242220 0.157504170
0.578735940 0.578355320 0.156947500
0.578919570 0.328234780 0.157205340
0.328083910 0.578539220 0.156653710
0.828838950 0.327729360 0.157487500
0.327135640 0.830565420 0.156800160
0.077926870 0.078672670 0.157793900
0.078346730 0.828155990 0.157894910
0.828306220 0.078426560 0.157952550
0.412141250 0.410093440 0.235048110
0.411733240 0.160797680 0.236908770
0.160498250 0.410291120 0.235372850
0.661813550 0.161247550 0.236988200
0.161165050 0.661497380 0.235502910
0.910949090 0.911754170 0.237158820
0.909352840 0.662326240 0.235478110
0.661044060 0.911957540 0.236958090
0.161277030 0.160972250 0.236884380
0.910851710 0.411431000 0.236635150
0.911417580 0.161309500 0.237110910
0.663031440 0.410972630 0.235891830
0.411309640 0.912108330 0.236715500
0.411489120 0.664791490 0.234029040
0.161484800 0.912036400 0.236877700
0.661346460 0.661749530 0.236586270
0.532877160 0.420412810 0.325588710
0.459133510 0.569872470 0.299503070
0.246401030 0.508536340 0.329877480
0.101784080 0.643822530 0.329518220
0.438906420 0.508421870 0.320901530
0.151596250 0.548877450 0.317967170
0.598279680 0.333720810 0.381430960
0.349206900 0.457638800 0.398071750
0.477620740 0.462968760 0.397368490
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)
0.66086237 0.66298990 0.00064351
0.41107806 0.91300712 0.00056260
0.41098312 0.66308096 0.00058331
0.16081571 0.91305557 0.00085919
0.91087980 0.41288806 0.00068107
0.91115823 0.16269893 0.00105213
0.66106425 0.41285987 0.00070291
0.16097710 0.16305704 0.00073600
0.91092638 0.91299028 0.00104975
0.91064202 0.66315290 0.00055196
0.66084572 0.91294348 0.00079743
0.16087368 0.66305098 0.00051185
0.66105144 0.16272941 0.00089316
0.41113731 0.41280585 0.00063854
0.41108986 0.16278181 0.00085202
0.16097380 0.41286426 0.00049381
0.74446451 0.74580530 0.07973936
0.74477819 0.49549714 0.07965700
0.49454245 0.74609658 0.07958339
0.99452236 0.49577549 0.07941202
0.49461302 0.99579741 0.07994589
0.24476011 0.24602665 0.07978195
0.24453694 0.99631287 0.07960168
0.99490811 0.24569312 0.07993654
0.49457307 0.49576733 0.07948329
0.24438085 0.74580938 0.07958331
0.24449507 0.49568852 0.07932919
0.99459228 0.74562182 0.07971128
0.74483304 0.24544022 0.07988667
0.74448214 0.99573573 0.08005271
0.49462916 0.24573623 0.07985140
0.99488904 0.99520878 0.08031614
0.32838964 0.32830195 0.15729344
0.07778758 0.57839763 0.15672351
0.07793281 0.32836573 0.15741898
0.82795459 0.57816538 0.15718438
0.57813995 0.07878302 0.15782526
0.57799654 0.82879230 0.15758714
0.32786933 0.07901478 0.15765386
0.82772980 0.82924222 0.15750417
0.57873594 0.57835532 0.15694750
0.57891957 0.32823478 0.15720534
0.32808391 0.57853922 0.15665371
0.82883895 0.32772936 0.15748750
0.32713564 0.83056542 0.15680016
0.07792687 0.07867267 0.15779390
0.07834673 0.82815599 0.15789491
0.82830622 0.07842656 0.15795255
0.41214125 0.41009344 0.23504811
0.41173324 0.16079768 0.23690877
0.16049825 0.41029112 0.23537285
0.66181355 0.16124755 0.23698820
0.16116505 0.66149738 0.23550291
0.91094909 0.91175417 0.23715882
0.90935284 0.66232624 0.23547811
0.66104406 0.91195754 0.23695809
0.16127703 0.16097225 0.23688438
0.91085171 0.41143100 0.23663515
0.91141758 0.16130950 0.23711091
0.66303144 0.41097263 0.23589183
0.41130964 0.91210833 0.23671550
0.41148912 0.66479149 0.23402904
0.16148480 0.91203640 0.23687770
0.66134646 0.66174953 0.23658627
0.53287716 0.42041281 0.32558871
0.45913351 0.56987247 0.29950307
0.24640103 0.50853634 0.32987748
0.10178408 0.64382253 0.32951822
0.43890642 0.50842187 0.32090153
0.15159625 0.54887745 0.31796717
0.59827968 0.33372081 0.38143096
0.34920690 0.45763880 0.39807175
0.47762074 0.46296876 0.39736849
position of ions in cartesian coordinates (Angst):
11.00216515 6.36572164 0.01869552
9.61878948 8.76627108 0.01634489
8.23228393 6.36659596 0.01694656
6.84442467 8.76673627 0.02496154
12.38765631 3.96435973 0.01978673
11.00383252 1.56215970 0.03056691
9.61782027 3.96408906 0.02042123
2.68863526 1.56559810 0.02138258
15.16046397 8.76610939 0.03049777
13.77235049 6.36728669 0.01603577
12.38758552 8.76566004 0.02316726
5.45917964 6.36630811 0.01487048
8.23109276 1.56245235 0.02594845
6.84660607 3.96357039 0.01855113
5.46008445 1.56295547 0.02475324
4.07339230 3.96413121 0.01434637
12.38813660 7.16087672 2.31662074
11.00404377 4.75753382 2.31422798
9.61889065 7.16367346 2.31208943
13.77447518 4.76020640 2.30711072
11.00387691 9.56118506 2.32262093
4.07746685 2.36223383 2.31785808
8.23416610 9.56613427 2.31262080
12.39243305 2.35903143 2.32234929
8.23154266 4.76012806 2.30918129
6.84378218 7.16091589 2.31208711
5.45851626 4.75937136 2.30470431
15.16026081 7.15911503 2.31580495
9.61847407 2.35660320 2.32090045
13.77380869 9.56059284 2.32572431
6.84612984 2.35944535 2.31987577
16.54712358 9.55553331 2.33337759
5.46074794 3.15220312 4.56975382
4.06874090 5.55350589 4.55319598
2.68431192 3.15281550 4.57340106
12.38447931 5.55127593 4.56658537
6.84650890 0.75643803 4.58520448
11.00255724 7.95767942 4.57828652
4.07306856 0.75866328 4.58022489
13.77381878 7.96199934 4.57587604
9.62247023 5.55309965 4.55970343
8.23797562 3.15155818 4.56719431
6.84453593 5.55486537 4.55116812
11.00600477 3.14670537 4.57539173
8.23111698 7.97470410 4.55542285
1.30008528 0.75537850 4.58429339
5.45946291 7.95156987 4.58722798
9.61810105 0.75301547 4.58890256
6.84270055 3.93752708 6.82871453
5.45621861 1.54390477 6.88277119
4.05385585 3.93942512 6.83814901
8.23132758 1.54822422 6.88507883
5.45379773 6.35139116 6.84192757
15.15386344 8.75424083 6.89003575
13.75347493 6.35934949 6.84120707
12.38431899 8.75619350 6.88420406
2.68040363 1.54558091 6.88206260
12.37926774 3.95036971 6.87482187
10.99900567 1.54881903 6.88864385
9.62916849 3.94596866 6.85322663
9.61637459 8.75764131 6.87715623
8.24737614 6.38301968 6.79910809
6.84619308 8.75695067 6.88186853
11.00065628 6.35381219 6.87340179
8.23849229 4.03660889 9.45913735
8.24942592 5.47165125 8.70128658
5.55086868 4.88273017 9.58373646
4.69746728 6.18168544 9.57329909
7.68452194 4.88163108 9.32296346
4.72340655 5.27006680 9.23771323
8.48303073 3.20423250 11.08148940
6.40851905 4.39403559 11.56494449
7.86177669 4.44521139 11.54451309
--------------------------------------------------------------------------------------------------------
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 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4226127E+04 (-0.2538619E+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] -14400.650656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738273
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403809.01993085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84350403
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00414182
eigenvalues EBANDS = 2470.38154827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.12738707 eV
energy without entropy = 4226.12324525 energy(sigma->0) = 4226.12600646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4330198E+04 (-0.3930486E+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] -14400.650656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738273
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403809.01993085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84350403
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00293418
eigenvalues EBANDS = -1859.81518239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.07055122 eV
energy without entropy = -104.07348541 energy(sigma->0) = -104.07152928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3227956E+03 (-0.3018864E+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] -14400.650656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738273
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403809.01993085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84350403
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01066769
eigenvalues EBANDS = -2182.61856316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.86619849 eV
energy without entropy = -426.87686618 energy(sigma->0) = -426.86975439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8572673E+01 (-0.8468701E+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] -14400.650656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738273
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403809.01993085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84350403
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01073151
eigenvalues EBANDS = -2191.19129980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.43887130 eV
energy without entropy = -435.44960281 energy(sigma->0) = -435.44244847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.2960426E+00 (-0.2952549E+00)
number of electron 674.0000009 magnetization 69.8698748
augmentation part 188.2984574 magnetization 53.6400687
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14400.650656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99529E+01 rms(broyden)= 0.99525E+01
rms(prec ) = 0.10030E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738273
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403809.01993085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84350403
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01084732
eigenvalues EBANDS = -2191.48745820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.73491389 eV
energy without entropy = -435.74576121 energy(sigma->0) = -435.73852967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4659742E+02 (-0.1106642E+02)
number of electron 674.0000010 magnetization 67.3024625
augmentation part 199.4851675 magnetization 50.2873116
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.892182 electrons x Angstroem
Tr[quadrupol] -14387.095365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023287 eV
added-field ion interaction 7.570181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73987E+01 rms(broyden)= 0.73980E+01
rms(prec ) = 0.79821E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
0.8698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.19919781
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -402962.22923376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.42670334
PAW double counting = 52069.08721400 -50361.11201227
entropy T*S EENTRO = -0.00314735
eigenvalues EBANDS = -2913.91503103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.13749190 eV
energy without entropy = -389.13434455 energy(sigma->0) = -389.13644278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11399
total energy-change (2. order) :-0.4346692E+03 (-0.4653528E+02)
number of electron 674.0000008 magnetization 65.8658227
augmentation part 181.4260615 magnetization 45.5647453
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.690580 electrons x Angstroem
Tr[quadrupol] -14407.571435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.309576 eV
added-field ion interaction -76.731894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15438E+02 rms(broyden)= 0.15437E+02
rms(prec ) = 0.20740E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5752
1.0173 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.61083342
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403762.76585175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.65168307
PAW double counting = 55788.01863320 -54110.98498637
entropy T*S EENTRO = -0.00207978
eigenvalues EBANDS = -2422.74371810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -823.80666893 eV
energy without entropy = -823.80458915 energy(sigma->0) = -823.80597567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9918
total energy-change (2. order) : 0.3285562E+03 (-0.1042075E+02)
number of electron 674.0000010 magnetization 62.9125285
augmentation part 195.3887868 magnetization 51.2131179
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.318305 electrons x Angstroem
Tr[quadrupol] -14404.468520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.050843 eV
added-field ion interaction 30.852487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90775E+01 rms(broyden)= 0.90772E+01
rms(prec ) = 0.10143E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6131
1.3603 0.3194 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.45394732
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403592.66085288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.30961917
PAW double counting = 57719.97994495 -56066.69943561
entropy T*S EENTRO = -0.00823335
eigenvalues EBANDS = -2349.03426629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.25045932 eV
energy without entropy = -495.24222597 energy(sigma->0) = -495.24771487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.5626724E+02 (-0.6714226E+01)
number of electron 674.0000009 magnetization 60.1312108
augmentation part 199.0574605 magnetization 49.5681470
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.279164 electrons x Angstroem
Tr[quadrupol] -14385.317205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047869 eV
added-field ion interaction -37.569560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65511E+01 rms(broyden)= 0.65508E+01
rms(prec ) = 0.91084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7124
1.7032 0.6726 0.3555 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.03487422
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -402977.83108826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.60631724
PAW double counting = 60606.80648432 -58984.56066983
entropy T*S EENTRO = -0.01551035
eigenvalues EBANDS = -2813.43244058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.98321586 eV
energy without entropy = -438.96770552 energy(sigma->0) = -438.97804575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10322
total energy-change (2. order) : 0.6803264E+02 (-0.3701041E+01)
number of electron 674.0000010 magnetization 57.8595287
augmentation part 199.7829979 magnetization 42.6415716
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.845816 electrons x Angstroem
Tr[quadrupol] -14413.743904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.099674 eV
added-field ion interaction -59.719549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23426E+01 rms(broyden)= 0.23424E+01
rms(prec ) = 0.29458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
1.8297 0.6708 0.6708 0.3318 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.83308155
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403658.32056243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.40345538
PAW double counting = 61076.97554912 -59449.43318524
entropy T*S EENTRO = -0.02528544
eigenvalues EBANDS = -2052.79244757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.95057727 eV
energy without entropy = -370.92529183 energy(sigma->0) = -370.94214879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) :-0.2692461E+01 (-0.1435048E+01)
number of electron 674.0000010 magnetization 56.3898656
augmentation part 201.2512520 magnetization 39.7651036
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.360273 electrons x Angstroem
Tr[quadrupol] -14410.758023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003797 eV
added-field ion interaction -12.731187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31461E+01 rms(broyden)= 0.31455E+01
rms(prec ) = 0.38331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
2.1284 0.6796 0.5210 0.5210 0.3024 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.91731972
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403523.76867284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78970346
PAW double counting = 61718.71104968 -60096.74089468
entropy T*S EENTRO = 0.00140439
eigenvalues EBANDS = -2229.96176512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.64303802 eV
energy without entropy = -373.64444241 energy(sigma->0) = -373.64350615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10046
total energy-change (2. order) : 0.2042777E+01 (-0.3868340E+00)
number of electron 674.0000010 magnetization 55.1757900
augmentation part 201.0984764 magnetization 37.9822974
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.107726 electrons x Angstroem
Tr[quadrupol] -14408.595897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction 5.092432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19933E+01 rms(broyden)= 0.19932E+01
rms(prec ) = 0.24967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6695
2.1455 0.5598 0.5598 0.6283 0.1200 0.3025 0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.74439630
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403485.79339975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11612065
PAW double counting = 62276.71567777 -60660.02743651
entropy T*S EENTRO = 0.00817526
eigenvalues EBANDS = -2277.77261162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.60026053 eV
energy without entropy = -371.60843580 energy(sigma->0) = -371.60298562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10135
total energy-change (2. order) :-0.2486755E+01 (-0.2373141E+00)
number of electron 674.0000010 magnetization 53.7887052
augmentation part 200.9684405 magnetization 38.3314144
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.162963 electrons x Angstroem
Tr[quadrupol] -14404.465333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000777 eV
added-field ion interaction 6.731155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14864E+01 rms(broyden)= 0.14863E+01
rms(prec ) = 0.15857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6695
2.0670 0.6827 0.6827 0.6120 0.6120 0.1201 0.2896 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.38268198
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403408.01193007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.13200448
PAW double counting = 62398.86410583 -60783.25027124
entropy T*S EENTRO = -0.00887819
eigenvalues EBANDS = -2355.60354536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.08701519 eV
energy without entropy = -374.07813700 energy(sigma->0) = -374.08405579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.4293328E+01 (-0.1387755E+00)
number of electron 674.0000010 magnetization 52.7694798
augmentation part 200.8794461 magnetization 36.5607008
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.198394 electrons x Angstroem
Tr[quadrupol] -14400.994035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001151 eV
added-field ion interaction 6.418844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12853E+01 rms(broyden)= 0.12853E+01
rms(prec ) = 0.14368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6469
2.0106 0.8512 0.8512 0.5412 0.5412 0.1201 0.3426 0.3426 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06999571
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403348.35265384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.95803952
PAW double counting = 62242.96595849 -60624.92434297
entropy T*S EENTRO = 0.00031786
eigenvalues EBANDS = -2418.50647513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.38034298 eV
energy without entropy = -378.38066084 energy(sigma->0) = -378.38044893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.2445122E+01 (-0.7934943E-01)
number of electron 674.0000010 magnetization 49.8373690
augmentation part 200.7372785 magnetization 34.0460708
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.254537 electrons x Angstroem
Tr[quadrupol] -14400.789618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001895 eV
added-field ion interaction 5.956974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10102E+01 rms(broyden)= 0.10102E+01
rms(prec ) = 0.11059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
2.0145 1.2386 1.2386 0.5440 0.5440 0.6100 0.1201 0.3277 0.3074 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.60738174
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403348.17852337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.15392024
PAW double counting = 62127.81013888 -60507.59899638
entropy T*S EENTRO = -0.00196931
eigenvalues EBANDS = -2421.02623390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.82546472 eV
energy without entropy = -380.82349541 energy(sigma->0) = -380.82480829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11496
total energy-change (2. order) :-0.7530994E+01 (-0.1992021E+00)
number of electron 674.0000010 magnetization 47.0842875
augmentation part 200.5167744 magnetization 32.1356132
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.483456 electrons x Angstroem
Tr[quadrupol] -14398.889439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006838 eV
added-field ion interaction 6.987031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10852E+01 rms(broyden)= 0.10852E+01
rms(prec ) = 0.11731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
2.1211 1.3287 1.3287 0.7179 0.5659 0.5659 0.1201 0.3813 0.2901 0.2901
0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.63249641
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403327.83989384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.97259220
PAW double counting = 62180.13093492 -60559.17498495
entropy T*S EENTRO = -0.00378624
eigenvalues EBANDS = -2445.48263501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.35645914 eV
energy without entropy = -388.35267290 energy(sigma->0) = -388.35519706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11029
total energy-change (2. order) :-0.3063459E+01 (-0.1214213E+00)
number of electron 674.0000010 magnetization 45.3510135
augmentation part 200.4637686 magnetization 30.7988790
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.562433 electrons x Angstroem
Tr[quadrupol] -14398.012162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009254 eV
added-field ion interaction 26.587431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88471E+00 rms(broyden)= 0.88469E+00
rms(prec ) = 0.10050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
2.0831 1.6134 1.0151 1.0151 0.5900 0.5900 0.5648 0.1201 0.3104 0.3104
0.2675 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.23048026
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403297.96447666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.00818647
PAW double counting = 62255.09201231 -60634.46552291
entropy T*S EENTRO = -0.00888940
eigenvalues EBANDS = -2495.72052598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.41991854 eV
energy without entropy = -391.41102914 energy(sigma->0) = -391.41695541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10463
total energy-change (2. order) :-0.2499446E+01 (-0.4929313E-01)
number of electron 674.0000010 magnetization 43.8629076
augmentation part 200.4011057 magnetization 29.9589448
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.568806 electrons x Angstroem
Tr[quadrupol] -14398.091345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009465 eV
added-field ion interaction 31.979957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80646E+00 rms(broyden)= 0.80646E+00
rms(prec ) = 0.91410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
1.9878 1.9878 1.0066 1.0066 0.5899 0.5899 0.6059 0.1201 0.3749 0.3749
0.3110 0.2339 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.62279496
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403296.48347568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.29314825
PAW double counting = 62189.59748012 -60568.35243239
entropy T*S EENTRO = -0.01067162
eigenvalues EBANDS = -2503.99502586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.91936486 eV
energy without entropy = -393.90869324 energy(sigma->0) = -393.91580765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10780
total energy-change (2. order) :-0.1982444E+01 (-0.3552776E-01)
number of electron 674.0000010 magnetization 40.2981340
augmentation part 200.3708310 magnetization 27.0008939
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.559068 electrons x Angstroem
Tr[quadrupol] -14398.155043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009144 eV
added-field ion interaction 34.768597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74021E+00 rms(broyden)= 0.74021E+00
rms(prec ) = 0.83300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7773
2.2682 2.2682 1.2018 1.2018 0.5671 0.5671 0.6683 0.6683 0.1201 0.3324
0.3187 0.2624 0.2381 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.41175676
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403297.89876716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.91713132
PAW double counting = 62114.63465022 -60492.76923709
entropy T*S EENTRO = -0.01266830
eigenvalues EBANDS = -2506.59349219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.90180908 eV
energy without entropy = -395.88914077 energy(sigma->0) = -395.89758631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12139
total energy-change (2. order) :-0.3578252E+01 (-0.1094358E+00)
number of electron 674.0000010 magnetization 35.7341402
augmentation part 200.3336163 magnetization 23.7283935
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.568216 electrons x Angstroem
Tr[quadrupol] -14398.424059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009446 eV
added-field ion interaction 33.642140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64445E+00 rms(broyden)= 0.64444E+00
rms(prec ) = 0.69550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8125
2.7293 2.4871 1.3149 1.3149 0.5686 0.5686 0.7057 0.7057 0.1201 0.3409
0.3409 0.3167 0.2628 0.2010 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.28499753
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403306.64092823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.44497562
PAW double counting = 61999.12318050 -60376.41154863
entropy T*S EENTRO = -0.01500041
eigenvalues EBANDS = -2498.67455438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.48006063 eV
energy without entropy = -399.46506022 energy(sigma->0) = -399.47506049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12523
total energy-change (2. order) :-0.4165296E+01 (-0.1269260E+00)
number of electron 674.0000010 magnetization 28.9004937
augmentation part 200.2554771 magnetization 18.3693882
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.542386 electrons x Angstroem
Tr[quadrupol] -14398.684292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008606 eV
added-field ion interaction 27.258011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49716E+00 rms(broyden)= 0.49715E+00
rms(prec ) = 0.51444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9246
4.5496 2.2605 1.4818 1.4818 0.7854 0.7854 0.5727 0.5727 0.5741 0.1201
0.3266 0.3266 0.3098 0.2434 0.2037 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.90170822
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403318.97576392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.30867639
PAW double counting = 61888.29139050 -60264.75576617
entropy T*S EENTRO = -0.01336638
eigenvalues EBANDS = -2481.81105291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.64535690 eV
energy without entropy = -403.63199052 energy(sigma->0) = -403.64090144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13202
total energy-change (2. order) :-0.5607998E+01 (-0.2175695E+00)
number of electron 674.0000010 magnetization 24.4440312
augmentation part 200.0486033 magnetization 16.3369034
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.371872 electrons x Angstroem
Tr[quadrupol] -14399.881427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004046 eV
added-field ion interaction 15.360129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49790E+00 rms(broyden)= 0.49788E+00
rms(prec ) = 0.52372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9648
5.6640 2.2503 1.5424 1.5424 0.8067 0.8067 0.5733 0.5733 0.5337 0.1201
0.4005 0.3400 0.2980 0.2980 0.2486 0.2014 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.00838686
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403349.47249846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91842656
PAW double counting = 61771.80961534 -60147.46043189
entropy T*S EENTRO = -0.02032083
eigenvalues EBANDS = -2441.44534958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25335463 eV
energy without entropy = -409.23303380 energy(sigma->0) = -409.24658102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12164
total energy-change (2. order) :-0.2323934E+01 (-0.8565356E-01)
number of electron 674.0000010 magnetization 22.7737709
augmentation part 199.9494149 magnetization 16.6110655
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.209533 electrons x Angstroem
Tr[quadrupol] -14401.463258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001284 eV
added-field ion interaction 8.029557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50088E+00 rms(broyden)= 0.50087E+00
rms(prec ) = 0.52160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
5.8730 2.2700 1.5595 1.5595 0.7949 0.7949 0.5734 0.5734 0.4685 0.4685
0.1201 0.3418 0.2930 0.2930 0.2560 0.2018 0.2018 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.68057582
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403377.69631519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.07209732
PAW double counting = 61701.19540153 -60076.56163675
entropy T*S EENTRO = -0.02887554
eigenvalues EBANDS = -2406.64735275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57728818 eV
energy without entropy = -411.54841264 energy(sigma->0) = -411.56766300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10845
total energy-change (2. order) :-0.7015199E+00 (-0.1382905E-01)
number of electron 674.0000010 magnetization 23.5860993
augmentation part 199.9182378 magnetization 18.2922801
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.131965 electrons x Angstroem
Tr[quadrupol] -14402.227376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000509 eV
added-field ion interaction 4.663326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50420E+00 rms(broyden)= 0.50419E+00
rms(prec ) = 0.52032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9044
5.7280 2.2416 1.5413 1.5413 0.8164 0.8164 0.5729 0.5729 0.3937 0.5117
0.5117 0.1201 0.3344 0.3060 0.3060 0.2521 0.2168 0.2040 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.31512044
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403390.10010424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49784049
PAW double counting = 61670.89121456 -60046.18553265
entropy T*S EENTRO = -0.02963532
eigenvalues EBANDS = -2391.07652869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.27880803 eV
energy without entropy = -412.24917271 energy(sigma->0) = -412.26892959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.2076620E+00 (-0.2592927E-02)
number of electron 674.0000010 magnetization 26.0010790
augmentation part 199.9345513 magnetization 20.2438744
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.164960 electrons x Angstroem
Tr[quadrupol] -14401.836953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000796 eV
added-field ion interaction 5.829308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50596E+00 rms(broyden)= 0.50596E+00
rms(prec ) = 0.52680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9216
5.6447 2.1989 1.3520 1.5133 1.5133 0.8537 0.8537 0.5723 0.5723 0.5824
0.5824 0.1201 0.3233 0.3233 0.3192 0.2748 0.2428 0.2041 0.1997 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.48081588
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403384.05513715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66914455
PAW double counting = 61686.62831308 -60061.97363463
entropy T*S EENTRO = -0.02988868
eigenvalues EBANDS = -2398.19957649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07114608 eV
energy without entropy = -412.04125740 energy(sigma->0) = -412.06118318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11603
total energy-change (2. order) : 0.6597205E+00 (-0.1349614E-01)
number of electron 674.0000010 magnetization 28.8292204
augmentation part 199.9756570 magnetization 21.5923376
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.242456 electrons x Angstroem
Tr[quadrupol] -14400.881340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001720 eV
added-field ion interaction 7.844417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46908E+00 rms(broyden)= 0.46907E+00
rms(prec ) = 0.48785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
5.9785 2.7978 2.1947 1.5203 1.5203 0.9208 0.9208 0.5716 0.5716 0.6565
0.6565 0.4651 0.1201 0.3338 0.3132 0.3132 0.2596 0.2441 0.2025 0.1996
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.49500062
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403369.60528583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31419314
PAW double counting = 61729.50991501 -60104.98659514
entropy T*S EENTRO = -0.02405793
eigenvalues EBANDS = -2414.52341284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.41142560 eV
energy without entropy = -411.38736767 energy(sigma->0) = -411.40340629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11507
total energy-change (2. order) : 0.6564142E-01 (-0.1148702E-01)
number of electron 674.0000010 magnetization 33.5588671
augmentation part 199.9888565 magnetization 24.8532080
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.288373 electrons x Angstroem
Tr[quadrupol] -14400.335786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002433 eV
added-field ion interaction 8.469633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46940E+00 rms(broyden)= 0.46939E+00
rms(prec ) = 0.47473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
6.0958 4.9053 2.2572 1.5401 1.5401 1.0055 1.0055 0.5718 0.5718 0.6919
0.6919 0.5153 0.1201 0.3488 0.3194 0.3194 0.3037 0.2493 0.2401 0.2024
0.1995 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.11950355
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403363.34841595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62621631
PAW double counting = 61753.04367825 -60128.54373486
entropy T*S EENTRO = -0.00902935
eigenvalues EBANDS = -2421.64281949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34578417 eV
energy without entropy = -411.33675483 energy(sigma->0) = -411.34277439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12309
total energy-change (2. order) : 0.1419528E+00 (-0.1766472E-01)
number of electron 674.0000010 magnetization 29.0116591
augmentation part 199.9837885 magnetization 18.9376707
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.348018 electrons x Angstroem
Tr[quadrupol] -14399.418086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003543 eV
added-field ion interaction 9.183068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66549E+00 rms(broyden)= 0.66548E+00
rms(prec ) = 0.67554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0091
6.7457 3.0328 2.2165 1.5565 1.5565 1.0240 1.0240 0.4994 0.5718 0.5718
0.6927 0.6927 0.5447 0.1201 0.3412 0.3223 0.3223 0.3062 0.2496 0.2420
0.2024 0.1995 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.83182831
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403352.39634734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27265764
PAW double counting = 61772.81731698 -60148.29094487
entropy T*S EENTRO = -0.00591668
eigenvalues EBANDS = -2433.84124277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20383135 eV
energy without entropy = -411.19791467 energy(sigma->0) = -411.20185913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11616
total energy-change (2. order) :-0.9839037E+00 (-0.1365302E-01)
number of electron 674.0000010 magnetization 19.3945104
augmentation part 199.9747390 magnetization 10.4785223
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.219700 electrons x Angstroem
Tr[quadrupol] -14401.060332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001412 eV
added-field ion interaction 6.452671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55089E+00 rms(broyden)= 0.55089E+00
rms(prec ) = 0.56453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
9.4925 1.7917 1.7917 2.1677 1.6725 1.6725 1.0611 1.0611 0.5720 0.5720
0.7000 0.7000 0.5704 0.1201 0.3857 0.3236 0.3236 0.3067 0.2813 0.2479
0.2419 0.2023 0.1996 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.10356210
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403375.32453424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05688515
PAW double counting = 61740.51333866 -60115.99915490
entropy T*S EENTRO = -0.00960772
eigenvalues EBANDS = -2407.93704149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.18773507 eV
energy without entropy = -412.17812735 energy(sigma->0) = -412.18453250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14696
total energy-change (2. order) :-0.8388791E+00 (-0.9111780E-01)
number of electron 674.0000010 magnetization 13.4176209
augmentation part 199.9046848 magnetization 8.7205269
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.147104 electrons x Angstroem
Tr[quadrupol] -14405.401917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000633 eV
added-field ion interaction -2.125986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62214E+00 rms(broyden)= 0.62211E+00
rms(prec ) = 0.63734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
12.7926 1.9443 1.9443 2.1588 1.7677 1.7677 1.0638 1.0638 0.5720 0.5720
0.7071 0.7071 0.5204 0.5204 0.1201 0.3300 0.3300 0.3126 0.3063 0.2497
0.2439 0.1993 0.2025 0.2057 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.52568501
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403434.75168095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.06549317
PAW double counting = 61669.72176436 -60045.44185761
entropy T*S EENTRO = -0.02837451
eigenvalues EBANDS = -2339.52646101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.02661418 eV
energy without entropy = -412.99823967 energy(sigma->0) = -413.01715601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13379
total energy-change (2. order) :-0.9598717E+00 (-0.2833279E-01)
number of electron 674.0000010 magnetization 5.7202839
augmentation part 199.8660886 magnetization 3.5408285
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.309373 electrons x Angstroem
Tr[quadrupol] -14407.312595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002800 eV
added-field ion interaction -17.393905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61420E+00 rms(broyden)= 0.61418E+00
rms(prec ) = 0.62941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
16.2885 1.9485 1.9485 2.1274 1.8395 1.8395 1.0469 1.0469 0.5720 0.5720
0.6985 0.6985 0.5802 0.5802 0.1201 0.3370 0.3370 0.3314 0.2982 0.2982
0.2494 0.2405 0.2024 0.1995 0.1747 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.25559853
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403466.21071432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03854388
PAW double counting = 61623.29541531 -59999.22706966
entropy T*S EENTRO = -0.00625186
eigenvalues EBANDS = -2292.54082514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98648588 eV
energy without entropy = -413.98023402 energy(sigma->0) = -413.98440193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12569
total energy-change (2. order) :-0.6023426E+00 (-0.2384300E-01)
number of electron 674.0000010 magnetization 5.3454157
augmentation part 199.9018164 magnetization 4.4161565
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.482317 electrons x Angstroem
Tr[quadrupol] -14409.027627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006806 eV
added-field ion interaction -34.312550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35439E+00 rms(broyden)= 0.35438E+00
rms(prec ) = 0.36434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
16.3080 1.9511 1.9511 2.1263 1.8417 1.8417 1.0432 1.0432 0.5720 0.5720
0.6912 0.6912 0.5834 0.5834 0.1201 0.3326 0.3326 0.3317 0.2963 0.2963
0.2496 0.2397 0.2024 0.1995 0.1744 0.1652 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.33294776
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403489.81463905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29024363
PAW double counting = 61575.49727600 -59951.81837528
entropy T*S EENTRO = 0.01196337
eigenvalues EBANDS = -2251.49706223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58882843 eV
energy without entropy = -414.60079180 energy(sigma->0) = -414.59281622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10365
total energy-change (2. order) :-0.4464479E+00 (-0.1098722E-02)
number of electron 674.0000010 magnetization 5.3699726
augmentation part 199.9101337 magnetization 4.5101764
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.475096 electrons x Angstroem
Tr[quadrupol] -14408.855086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006603 eV
added-field ion interaction -38.051366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32337E+00 rms(broyden)= 0.32337E+00
rms(prec ) = 0.33363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
17.1246 2.1143 2.1143 1.9751 1.8922 1.8922 1.0584 1.0584 0.8045 0.8045
0.5719 0.5719 0.7108 0.7108 0.5674 0.5674 0.1201 0.3514 0.3260 0.3260
0.3075 0.2924 0.2490 0.2416 0.2023 0.1996 0.1743 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.59433406
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403486.45848337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81916514
PAW double counting = 61579.40142054 -59955.83888474
entropy T*S EENTRO = 0.00911625
eigenvalues EBANDS = -2250.97076152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03527628 eV
energy without entropy = -415.04439253 energy(sigma->0) = -415.03831503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11113
total energy-change (2. order) :-0.3286462E+00 (-0.2706455E-02)
number of electron 674.0000010 magnetization 4.1875868
augmentation part 199.9668641 magnetization 3.3724061
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.454973 electrons x Angstroem
Tr[quadrupol] -14408.499733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006056 eV
added-field ion interaction -37.797205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29261E+00 rms(broyden)= 0.29261E+00
rms(prec ) = 0.30647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
19.3863 2.0253 2.0253 2.1250 2.1250 1.6082 1.2633 1.2633 0.9060 0.9060
0.5719 0.5719 0.7134 0.7134 0.5651 0.5651 0.1201 0.3529 0.3529 0.3122
0.3122 0.3009 0.2552 0.2490 0.2413 0.2023 0.1996 0.1743 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.84904291
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403469.36753550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37074458
PAW double counting = 61609.68225382 -59986.71734444
entropy T*S EENTRO = 0.00825307
eigenvalues EBANDS = -2267.59815432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36392249 eV
energy without entropy = -415.37217556 energy(sigma->0) = -415.36667352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11554
total energy-change (2. order) :-0.2454745E+00 (-0.3450368E-02)
number of electron 674.0000010 magnetization 3.2042079
augmentation part 200.0434489 magnetization 2.6000656
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.462495 electrons x Angstroem
Tr[quadrupol] -14408.481898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006258 eV
added-field ion interaction -38.422091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22251E+00 rms(broyden)= 0.22251E+00
rms(prec ) = 0.23565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
21.1004 2.3298 2.3298 1.8698 1.8698 1.5102 1.3865 1.3865 0.9442 0.9442
0.5719 0.5719 0.6898 0.6898 0.5917 0.5917 0.4516 0.1201 0.3667 0.3226
0.3226 0.3026 0.2904 0.2488 0.2419 0.1996 0.2023 0.2043 0.1743 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.22395464
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403452.89028098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90867723
PAW double counting = 61637.01849201 -60014.82290044
entropy T*S EENTRO = 0.00415354
eigenvalues EBANDS = -2282.46031035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60939698 eV
energy without entropy = -415.61355051 energy(sigma->0) = -415.61078149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10605
total energy-change (2. order) :-0.1227701E+00 (-0.1407943E-02)
number of electron 674.0000010 magnetization 2.6438641
augmentation part 200.0721295 magnetization 2.2113838
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.464737 electrons x Angstroem
Tr[quadrupol] -14408.484875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006319 eV
added-field ion interaction -38.608344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17803E+00 rms(broyden)= 0.17803E+00
rms(prec ) = 0.19092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
22.1301 2.5084 2.5084 1.7983 1.7983 1.4413 1.4413 1.4767 1.0386 1.0386
0.5719 0.5719 0.7040 0.7040 0.6172 0.6172 0.5234 0.1201 0.3665 0.3281
0.3281 0.3016 0.3016 0.2682 0.2486 0.2415 0.2023 0.1996 0.1720 0.1737
0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.03764131
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403444.16712920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67045518
PAW double counting = 61646.03962897 -60024.14478743
entropy T*S EENTRO = 0.00163806
eigenvalues EBANDS = -2290.57843131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73216705 eV
energy without entropy = -415.73380511 energy(sigma->0) = -415.73271307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10536
total energy-change (2. order) :-0.2075558E+00 (-0.1019667E-02)
number of electron 674.0000010 magnetization 2.6334741
augmentation part 200.0963131 magnetization 2.3059757
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.441125 electrons x Angstroem
Tr[quadrupol] -14408.216138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005693 eV
added-field ion interaction -35.330585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14026E+00 rms(broyden)= 0.14026E+00
rms(prec ) = 0.15409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
22.3119 2.5779 2.5779 1.7780 1.7780 1.5319 1.5319 1.4569 1.1187 1.1187
0.5718 0.5718 0.6933 0.6933 0.6138 0.5953 0.5953 0.4914 0.1201 0.3664
0.3211 0.3211 0.3133 0.2937 0.2514 0.2418 0.2467 0.2023 0.1996 0.1743
0.1727 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.31602571
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403427.41941789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34424271
PAW double counting = 61659.64722552 -60038.00496304
entropy T*S EENTRO = 0.00028565
eigenvalues EBANDS = -2310.23193888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93972285 eV
energy without entropy = -415.94000850 energy(sigma->0) = -415.93981806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10827
total energy-change (2. order) :-0.1992913E+00 (-0.9729826E-03)
number of electron 674.0000010 magnetization 2.5223306
augmentation part 200.1203604 magnetization 2.1964747
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.388513 electrons x Angstroem
Tr[quadrupol] -14407.607706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004416 eV
added-field ion interaction -29.957586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11949E+00 rms(broyden)= 0.11949E+00
rms(prec ) = 0.13404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
22.4276 2.7031 2.7031 1.7573 1.7573 1.6379 1.5680 1.5680 1.1287 1.1287
0.7246 0.7246 0.5718 0.5718 0.7192 0.7192 0.5773 0.5773 0.1201 0.3713
0.3713 0.3215 0.3215 0.3051 0.2924 0.2415 0.2483 0.2461 0.2023 0.1996
0.1743 0.1725 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.69030133
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403404.04597471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03063512
PAW double counting = 61670.19611797 -60048.70657936
entropy T*S EENTRO = 0.00010320
eigenvalues EBANDS = -2338.71243506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13901415 eV
energy without entropy = -416.13911735 energy(sigma->0) = -416.13904855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11915
total energy-change (2. order) :-0.1811340E+00 (-0.1753078E-02)
number of electron 674.0000010 magnetization 2.2485016
augmentation part 200.1540199 magnetization 1.9320773
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.303871 electrons x Angstroem
Tr[quadrupol] -14406.530113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002701 eV
added-field ion interaction -21.617698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94548E-01 rms(broyden)= 0.94544E-01
rms(prec ) = 0.10224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
22.6389 2.8519 2.8519 2.1064 1.7674 1.7674 1.5243 1.5243 1.0484 1.0484
0.8062 0.8062 0.7668 0.7668 0.5719 0.5719 0.5739 0.5739 0.4312 0.1201
0.3731 0.3235 0.3235 0.3009 0.3009 0.2975 0.2492 0.2422 0.2422 0.2023
0.1996 0.1743 0.1724 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.03190410
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403365.60466363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68391784
PAW double counting = 61676.81248150 -60055.43025878
entropy T*S EENTRO = -0.00020394
eigenvalues EBANDS = -2385.22214267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32014820 eV
energy without entropy = -416.31994426 energy(sigma->0) = -416.32008022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11310
total energy-change (2. order) :-0.9940102E-01 (-0.9715781E-03)
number of electron 674.0000010 magnetization 1.9764652
augmentation part 200.1739827 magnetization 1.6962161
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.242397 electrons x Angstroem
Tr[quadrupol] -14405.568859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001719 eV
added-field ion interaction -15.797947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79509E-01 rms(broyden)= 0.79507E-01
rms(prec ) = 0.83100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
22.8190 2.9634 2.9634 2.3887 1.7812 1.7812 1.5082 1.5082 1.0168 1.0168
0.8668 0.8668 0.7733 0.7733 0.5719 0.5719 0.5733 0.5733 0.4655 0.1201
0.3657 0.3657 0.3220 0.3220 0.3098 0.2941 0.2502 0.2464 0.2418 0.2023
0.1996 0.2286 0.1743 0.1724 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.85263760
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403334.17876016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47496009
PAW double counting = 61676.03018341 -60054.62867577
entropy T*S EENTRO = -0.00028635
eigenvalues EBANDS = -2422.37842541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41954922 eV
energy without entropy = -416.41926286 energy(sigma->0) = -416.41945377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10964
total energy-change (2. order) :-0.7160061E-01 (-0.5835864E-03)
number of electron 674.0000010 magnetization 1.5242457
augmentation part 200.1849623 magnetization 1.2784862
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.196404 electrons x Angstroem
Tr[quadrupol] -14404.807234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001129 eV
added-field ion interaction -11.628399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64951E-01 rms(broyden)= 0.64949E-01
rms(prec ) = 0.67086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
23.0847 3.1699 3.1699 2.7246 1.8032 1.8032 1.4992 1.4992 1.0263 1.0263
0.9323 0.9323 0.5719 0.5719 0.7429 0.7429 0.6259 0.6259 0.5736 0.4631
0.1201 0.3761 0.3217 0.3217 0.3234 0.3041 0.2919 0.2491 0.2417 0.2441
0.2023 0.1996 0.1693 0.1724 0.1742 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.02277583
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403311.10771138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34056128
PAW double counting = 61675.11565742 -60053.65864543
entropy T*S EENTRO = -0.00066662
eigenvalues EBANDS = -2449.61193830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49114983 eV
energy without entropy = -416.49048321 energy(sigma->0) = -416.49092763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11773
total energy-change (2. order) :-0.8337895E-01 (-0.9462452E-03)
number of electron 674.0000010 magnetization 0.9655393
augmentation part 200.1979657 magnetization 0.7820544
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.127421 electrons x Angstroem
Tr[quadrupol] -14403.682793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction -6.783841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50084E-01 rms(broyden)= 0.50082E-01
rms(prec ) = 0.52733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
23.2930 4.2935 2.8076 2.8076 1.8160 1.8160 1.5005 1.5005 1.3592 1.0768
1.0768 0.5719 0.5719 0.7208 0.7208 0.7453 0.7453 0.6478 0.6478 0.4928
0.1201 0.4007 0.3687 0.3237 0.3237 0.3021 0.3021 0.2858 0.2491 0.2419
0.2432 0.2023 0.1996 0.1743 0.1725 0.1695 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.86798773
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403279.88354344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18446321
PAW double counting = 61679.77163067 -60058.26632862
entropy T*S EENTRO = -0.00072058
eigenvalues EBANDS = -2485.65683513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57452878 eV
energy without entropy = -416.57380820 energy(sigma->0) = -416.57428859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12103
total energy-change (2. order) :-0.6490497E-01 (-0.1051234E-02)
number of electron 674.0000010 magnetization 0.5347484
augmentation part 200.2135801 magnetization 0.4272816
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.051429 electrons x Angstroem
Tr[quadrupol] -14402.362134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -2.431173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42915E-01 rms(broyden)= 0.42911E-01
rms(prec ) = 0.45726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
23.4736 6.1226 2.4306 2.4306 2.2496 1.8171 1.8171 1.4653 1.4653 1.0903
1.0903 0.7900 0.7900 0.5719 0.5719 0.7441 0.7441 0.6316 0.6316 0.6196
0.4572 0.1201 0.3826 0.3287 0.3287 0.3224 0.3023 0.2971 0.2740 0.2492
0.2416 0.2432 0.2023 0.1996 0.1743 0.1724 0.1694 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22105351
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403245.91467174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03460214
PAW double counting = 61697.39085369 -60075.96420780
entropy T*S EENTRO = -0.00131768
eigenvalues EBANDS = -2523.81456325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63943375 eV
energy without entropy = -416.63811607 energy(sigma->0) = -416.63899453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11449
total energy-change (2. order) :-0.6849296E-01 (-0.6022806E-03)
number of electron 674.0000010 magnetization 0.0708841
augmentation part 200.2219612 magnetization 0.0231554
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.013298 electrons x Angstroem
Tr[quadrupol] -14401.483010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.588965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44664E-01 rms(broyden)= 0.44663E-01
rms(prec ) = 0.47816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
23.7986 7.2640 2.6410 2.6410 2.3984 1.8152 1.8152 1.4767 1.4767 1.0306
1.0306 0.8685 0.8685 0.5719 0.5719 0.7423 0.7423 0.6644 0.6644 0.6729
0.4631 0.1201 0.4107 0.3651 0.3222 0.3222 0.3130 0.3130 0.2916 0.2618
0.2487 0.2415 0.2435 0.2023 0.1996 0.1743 0.1725 0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06333367
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403225.42892996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92199865
PAW double counting = 61711.18534777 -60089.84516418
entropy T*S EENTRO = -0.00166407
eigenvalues EBANDS = -2546.01166596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70792671 eV
energy without entropy = -416.70626264 energy(sigma->0) = -416.70737202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.7337267E-01 (-0.5685820E-03)
number of electron 674.0000010 magnetization -0.1589903
augmentation part 200.2212700 magnetization -0.1333644
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.010005 electrons x Angstroem
Tr[quadrupol] -14400.976921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.413274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32050E-01 rms(broyden)= 0.32049E-01
rms(prec ) = 0.34453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5166
24.0350 7.7363 2.8562 2.8562 2.3563 1.8151 1.8151 1.4879 1.4879 1.1247
1.0253 1.0253 0.9129 0.5719 0.5719 0.7190 0.7190 0.7155 0.7155 0.5825
0.5825 0.4719 0.1201 0.3867 0.3528 0.3251 0.3251 0.3045 0.3045 0.2895
0.2523 0.2494 0.2415 0.2433 0.2023 0.1996 0.1743 0.1725 0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23902680
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403215.91868175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84552602
PAW double counting = 61713.90917505 -60092.56721842
entropy T*S EENTRO = -0.00140247
eigenvalues EBANDS = -2555.69654198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78129937 eV
energy without entropy = -416.77989690 energy(sigma->0) = -416.78083188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10919
total energy-change (2. order) :-0.3309172E-01 (-0.2341893E-03)
number of electron 674.0000010 magnetization -0.2229704
augmentation part 200.2144111 magnetization -0.1534873
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.027095 electrons x Angstroem
Tr[quadrupol] -14400.991555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.038303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26951E-01 rms(broyden)= 0.26951E-01
rms(prec ) = 0.29198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
23.9947 8.0926 2.9254 2.9254 2.3443 1.8165 1.8165 1.4855 1.4855 1.5113
1.0262 1.0262 1.0182 0.5719 0.5719 0.7326 0.7326 0.7314 0.7314 0.5980
0.5980 0.4468 0.4468 0.1201 0.3794 0.3294 0.3294 0.3133 0.3133 0.2962
0.2868 0.2023 0.1996 0.2415 0.2437 0.2496 0.2483 0.1743 0.1725 0.1694
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61397938
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403218.30848927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83287177
PAW double counting = 61709.03865710 -60087.65730778
entropy T*S EENTRO = -0.00119431
eigenvalues EBANDS = -2552.74172537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81439110 eV
energy without entropy = -416.81319679 energy(sigma->0) = -416.81399300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10963
total energy-change (2. order) :-0.3377152E-01 (-0.1571276E-03)
number of electron 674.0000010 magnetization -0.1281609
augmentation part 200.2055078 magnetization -0.0438981
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.043690 electrons x Angstroem
Tr[quadrupol] -14401.056415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -1.674267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22749E-01 rms(broyden)= 0.22749E-01
rms(prec ) = 0.25259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
23.8461 8.8744 2.8144 2.8144 2.3456 2.3456 1.8170 1.8170 1.4743 1.4743
1.2157 1.0373 1.0373 0.7636 0.7636 0.7365 0.7365 0.5719 0.5719 0.5987
0.5987 0.5898 0.4705 0.1201 0.4122 0.3605 0.3225 0.3225 0.3252 0.3060
0.2966 0.2805 0.1996 0.2023 0.2415 0.2495 0.2436 0.2473 0.1743 0.1725
0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.97798070
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403222.32337926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82140944
PAW double counting = 61704.92004046 -60083.51008324
entropy T*S EENTRO = -0.00111832
eigenvalues EBANDS = -2548.14182978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84816262 eV
energy without entropy = -416.84704431 energy(sigma->0) = -416.84778985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11489
total energy-change (2. order) :-0.5415106E-01 (-0.1781276E-03)
number of electron 674.0000010 magnetization -0.0938804
augmentation part 200.1992096 magnetization -0.0324120
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.054362 electrons x Angstroem
Tr[quadrupol] -14400.975366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -2.083215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15489E-01 rms(broyden)= 0.15488E-01
rms(prec ) = 0.16633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
24.0285 9.7106 3.1701 3.1701 2.2942 2.2942 1.8170 1.8170 1.4645 1.4645
1.3077 1.0414 1.0414 0.8301 0.8301 0.7345 0.7345 0.5719 0.5719 0.6204
0.6003 0.6003 0.4936 0.4936 0.1201 0.3830 0.3664 0.3249 0.3249 0.3099
0.3099 0.2966 0.2788 0.1996 0.2023 0.2493 0.2413 0.2439 0.2464 0.1743
0.1725 0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56900218
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403222.97727218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77640993
PAW double counting = 61704.87380367 -60083.47338428
entropy T*S EENTRO = -0.00140625
eigenvalues EBANDS = -2547.07828412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90231368 eV
energy without entropy = -416.90090743 energy(sigma->0) = -416.90184493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11089
total energy-change (2. order) :-0.4733651E-01 (-0.9280170E-04)
number of electron 674.0000010 magnetization -0.1046625
augmentation part 200.1974485 magnetization -0.0571711
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.065066 electrons x Angstroem
Tr[quadrupol] -14400.926316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction -2.493395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14134E-01 rms(broyden)= 0.14133E-01
rms(prec ) = 0.16712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
24.1557 10.2034 3.3810 3.3810 2.2420 2.2420 1.8172 1.8172 1.4667 1.4667
1.3507 1.0174 1.0174 0.9432 0.9432 0.5719 0.5719 0.7261 0.7261 0.6096
0.6096 0.5937 0.5937 0.4925 0.1201 0.4054 0.3820 0.3332 0.3332 0.3209
0.3209 0.3005 0.2969 0.2785 0.2023 0.1996 0.2494 0.2414 0.2437 0.2467
0.1743 0.1725 0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.15878466
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403223.26775696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73413234
PAW double counting = 61702.67191940 -60081.26568065
entropy T*S EENTRO = -0.00140263
eigenvalues EBANDS = -2546.38846372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94965019 eV
energy without entropy = -416.94824756 energy(sigma->0) = -416.94918265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10479
total energy-change (2. order) :-0.3008293E-01 (-0.3505110E-04)
number of electron 674.0000010 magnetization -0.0885364
augmentation part 200.1966531 magnetization -0.0457382
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.075104 electrons x Angstroem
Tr[quadrupol] -14400.954961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction -2.878077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11601E-01 rms(broyden)= 0.11601E-01
rms(prec ) = 0.13983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
24.0824 10.8009 2.7239 2.4116 2.4116 1.8002 1.8002 1.6282 1.6282 1.3672
1.3672 0.8302 0.8302 0.6695 0.6695 0.6552 0.6552 0.5948 0.5948 0.4771
0.4213 0.4213 0.3687 0.3283 0.3201 0.3201 0.1605 0.1672 0.1694 0.1751
0.1751 0.1987 0.2023 0.2991 0.2889 0.2767 0.2409 0.2494 0.2463 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77406152
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403224.66161875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70955413
PAW double counting = 61700.19644883 -60078.78081058
entropy T*S EENTRO = -0.00140143
eigenvalues EBANDS = -2544.62478422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97973312 eV
energy without entropy = -416.97833170 energy(sigma->0) = -416.97926598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11538
total energy-change (2. order) :-0.2105546E-01 (-0.4770092E-04)
number of electron 674.0000010 magnetization -0.0235662
augmentation part 200.1915374 magnetization 0.0076642
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.093004 electrons x Angstroem
Tr[quadrupol] -14401.096529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000253 eV
added-field ion interaction -3.564050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78849E-02 rms(broyden)= 0.78837E-02
rms(prec ) = 0.96155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5815
23.9294 11.3643 3.0572 2.3683 2.3683 1.7978 1.7978 1.7416 1.7416 1.3839
1.3839 0.9327 0.9327 0.7026 0.7026 0.6800 0.6800 0.5827 0.5827 0.4797
0.4797 0.3882 0.3882 0.3504 0.3232 0.3232 0.3155 0.1602 0.1672 0.1694
0.1750 0.1750 0.1987 0.2023 0.2912 0.2794 0.2636 0.2410 0.2492 0.2441
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.08800097
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403229.63242841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70971714
PAW double counting = 61696.36395887 -60074.91694696
entropy T*S EENTRO = -0.00145123
eigenvalues EBANDS = -2539.02045633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00078858 eV
energy without entropy = -416.99933735 energy(sigma->0) = -417.00030484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10693
total energy-change (2. order) :-0.1089975E-01 (-0.1947314E-04)
number of electron 674.0000010 magnetization -0.0030452
augmentation part 200.1893532 magnetization 0.0084736
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.103839 electrons x Angstroem
Tr[quadrupol] -14401.193095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction -3.669416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56844E-02 rms(broyden)= 0.56836E-02
rms(prec ) = 0.75123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5875
23.8773 11.7759 3.3319 2.5602 1.7954 1.7954 2.1307 2.1307 1.7135 1.3543
1.3543 1.2909 0.9159 0.7230 0.7230 0.6880 0.6880 0.6636 0.5846 0.5846
0.4878 0.3902 0.3902 0.3708 0.1610 0.1672 0.1752 0.1752 0.1693 0.1985
0.2023 0.3417 0.3226 0.3226 0.3133 0.2909 0.2804 0.2531 0.2411 0.2495
0.2442 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98257207
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403232.30508932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70691966
PAW double counting = 61695.65390778 -60074.20851243
entropy T*S EENTRO = -0.00154548
eigenvalues EBANDS = -2536.24875796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01168832 eV
energy without entropy = -417.01014284 energy(sigma->0) = -417.01117316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9061
total energy-change (2. order) :-0.2599964E-02 (-0.7274784E-05)
number of electron 674.0000010 magnetization -0.0154382
augmentation part 200.1892951 magnetization -0.0116116
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.110249 electrons x Angstroem
Tr[quadrupol] -14401.122730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction -6.527460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42839E-02 rms(broyden)= 0.42836E-02
rms(prec ) = 0.55538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5898
23.9314 11.9741 3.7055 2.6525 2.2392 2.2392 1.7856 1.7856 1.7261 1.6199
1.3340 1.3340 0.8330 0.8330 0.7121 0.7121 0.6680 0.6680 0.6067 0.6067
0.4628 0.4266 0.3992 0.3992 0.3748 0.1610 0.1672 0.1693 0.1760 0.1746
0.1985 0.2023 0.3269 0.3269 0.3143 0.3143 0.2903 0.2797 0.2411 0.2442
0.2454 0.2492 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.12448833
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403233.77796826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70770509
PAW double counting = 61695.05589648 -60073.60999524
entropy T*S EENTRO = -0.00153645
eigenvalues EBANDS = -2531.92169561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01428829 eV
energy without entropy = -417.01275184 energy(sigma->0) = -417.01377614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8220
total energy-change (2. order) :-0.1261234E-02 (-0.4313833E-05)
number of electron 674.0000010 magnetization -0.0138689
augmentation part 200.1901878 magnetization -0.0091148
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.115836 electrons x Angstroem
Tr[quadrupol] -14401.141252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction -7.549508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33699E-02 rms(broyden)= 0.33697E-02
rms(prec ) = 0.43668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5869
23.9040 12.1580 4.1244 2.6809 1.7783 1.7783 2.1008 2.1008 2.0631 1.6478
1.3506 1.3506 0.9405 0.9405 0.7082 0.7082 0.6805 0.6805 0.6309 0.5862
0.5862 0.4946 0.3957 0.3957 0.3806 0.1562 0.1745 0.1745 0.1693 0.1672
0.1987 0.2023 0.3526 0.3223 0.3223 0.3242 0.2986 0.2907 0.2791 0.2411
0.2493 0.2478 0.2441 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.10240331
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403234.95002444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70814563
PAW double counting = 61694.31282621 -60072.86646575
entropy T*S EENTRO = -0.00150536
eigenvalues EBANDS = -2529.72974651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01554952 eV
energy without entropy = -417.01404417 energy(sigma->0) = -417.01504774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7300
total energy-change (2. order) :-0.4890044E-03 (-0.2149939E-05)
number of electron 674.0000010 magnetization 0.0019074
augmentation part 200.1907165 magnetization 0.0067289
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.118658 electrons x Angstroem
Tr[quadrupol] -14401.171163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -7.733383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28463E-02 rms(broyden)= 0.28461E-02
rms(prec ) = 0.36876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
14.7394 9.5246 4.0076 2.5651 2.1181 1.4212 1.4212 1.6591 1.6591 1.6121
1.2051 1.2051 0.7399 0.7399 0.7484 0.6077 0.6077 0.5551 0.4601 0.4601
0.4011 0.1672 0.1706 0.1693 0.1737 0.2007 0.3575 0.3575 0.3239 0.3239
0.3278 0.3048 0.2960 0.2795 0.2324 0.2617 0.2434 0.2434 0.2446 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91850883
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403235.67566354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70872344
PAW double counting = 61694.04401805 -60072.59780162
entropy T*S EENTRO = -0.00149533
eigenvalues EBANDS = -2528.82114572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01603853 eV
energy without entropy = -417.01454319 energy(sigma->0) = -417.01554008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6677
total energy-change (2. order) : 0.3779697E-03 (-0.1650322E-05)
number of electron 674.0000010 magnetization -0.0014167
augmentation part 200.1914838 magnetization 0.0010998
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.118690 electrons x Angstroem
Tr[quadrupol] -14401.170616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000412 eV
added-field ion interaction -8.089619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18199E-02 rms(broyden)= 0.18195E-02
rms(prec ) = 0.20209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
14.7584 10.0840 4.1132 2.6507 1.4973 1.4973 2.1156 1.7007 1.6003 1.6003
1.3354 1.3354 0.7290 0.7290 0.7379 0.6217 0.6217 0.5970 0.5515 0.4799
0.4116 0.1672 0.1694 0.1704 0.1737 0.2007 0.3774 0.3629 0.2173 0.3361
0.3361 0.3153 0.3153 0.3011 0.2799 0.2799 0.2407 0.2477 0.2477 0.2433
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.56227208
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403235.95530202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71009404
PAW double counting = 61694.43742796 -60072.99106932
entropy T*S EENTRO = -0.00147775
eigenvalues EBANDS = -2528.18642291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01566056 eV
energy without entropy = -417.01418281 energy(sigma->0) = -417.01516797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6510
total energy-change (2. order) :-0.3719857E-03 (-0.8392587E-06)
number of electron 674.0000010 magnetization 0.0003421
augmentation part 200.1909367 magnetization 0.0026839
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.121191 electrons x Angstroem
Tr[quadrupol] -14401.202510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction -8.260103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10284E-02 rms(broyden)= 0.10278E-02
rms(prec ) = 0.12032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3473
14.7807 10.7043 4.2001 2.7033 1.4700 1.4700 2.1214 1.4131 1.4131 1.7866
1.5649 1.5649 0.8367 0.7183 0.7183 0.7202 0.6292 0.6292 0.5428 0.4885
0.4885 0.3907 0.3841 0.3516 0.3516 0.3412 0.1672 0.1694 0.1704 0.1737
0.2003 0.2147 0.3135 0.3135 0.2987 0.2785 0.2785 0.2419 0.2465 0.2465
0.2456 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.39177130
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403236.81186375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71165803
PAW double counting = 61694.77423014 -60073.32926326
entropy T*S EENTRO = -0.00149230
eigenvalues EBANDS = -2527.15989008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01603254 eV
energy without entropy = -417.01454024 energy(sigma->0) = -417.01553511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6354
total energy-change (2. order) :-0.2622840E-03 (-0.4736974E-06)
number of electron 674.0000010 magnetization 0.0036467
augmentation part 200.1907142 magnetization 0.0051395
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.122640 electrons x Angstroem
Tr[quadrupol] -14401.219806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000440 eV
added-field ion interaction -8.358845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86190E-03 rms(broyden)= 0.86129E-03
rms(prec ) = 0.10685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
14.7364 11.0006 4.3021 2.6947 1.4472 1.4472 2.2112 1.8471 1.6662 1.3872
1.3872 1.3668 1.3668 0.7093 0.7093 0.7203 0.6310 0.6310 0.5540 0.5540
0.4812 0.4132 0.3899 0.3587 0.3587 0.1673 0.1694 0.1704 0.1738 0.2003
0.2141 0.3375 0.3158 0.3158 0.3006 0.2960 0.2790 0.2665 0.2419 0.2463
0.2463 0.2460 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.29301905
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403237.29118918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71261405
PAW double counting = 61694.83918218 -60073.39359163
entropy T*S EENTRO = -0.00149766
eigenvalues EBANDS = -2526.58364900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01629483 eV
energy without entropy = -417.01479717 energy(sigma->0) = -417.01579561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5713
total energy-change (2. order) :-0.3398265E-03 (-0.5684826E-06)
number of electron 674.0000010 magnetization 0.0017002
augmentation part 200.1906532 magnetization 0.0019412
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.124090 electrons x Angstroem
Tr[quadrupol] -14401.216641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction -8.827872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56969E-03 rms(broyden)= 0.56878E-03
rms(prec ) = 0.72066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
14.7056 11.0305 4.4812 2.5735 2.5735 1.4527 1.4527 1.9799 1.7212 1.3739
1.3739 1.4670 1.4670 0.7244 0.7244 0.7558 0.7204 0.6250 0.6250 0.5444
0.4836 0.4836 0.4077 0.3799 0.1673 0.1694 0.1704 0.1738 0.3456 0.3456
0.3483 0.2002 0.3149 0.3149 0.3003 0.2142 0.2877 0.2803 0.2557 0.2410
0.2439 0.2459 0.2459 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.82398148
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403237.71419215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71325488
PAW double counting = 61694.75182946 -60073.30466598
entropy T*S EENTRO = -0.00149713
eigenvalues EBANDS = -2525.69416260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01663465 eV
energy without entropy = -417.01513753 energy(sigma->0) = -417.01613561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4773
total energy-change (2. order) :-0.2276912E-03 (-0.2877531E-06)
number of electron 674.0000010 magnetization 0.0014768
augmentation part 200.1906384 magnetization 0.0018405
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.124958 electrons x Angstroem
Tr[quadrupol] -14401.228616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000457 eV
added-field ion interaction -8.889677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33298E-03 rms(broyden)= 0.33145E-03
rms(prec ) = 0.38523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
12.1062 9.5348 4.4791 2.5875 2.5875 2.0959 1.5239 1.5239 1.3222 1.3222
1.2442 0.8408 0.8408 0.8857 0.8004 0.7221 0.5584 0.4899 0.4899 0.4331
0.4331 0.3750 0.3750 0.1673 0.1690 0.1690 0.1737 0.1976 0.3396 0.3198
0.3126 0.3001 0.2883 0.2795 0.2334 0.2672 0.2571 0.2434 0.2449 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.76216951
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403238.03111471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71359676
PAW double counting = 61694.71280841 -60073.26526600
entropy T*S EENTRO = -0.00149702
eigenvalues EBANDS = -2525.31637666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01686234 eV
energy without entropy = -417.01536533 energy(sigma->0) = -417.01636334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4130
total energy-change (2. order) :-0.1926616E-03 (-0.1723668E-06)
number of electron 674.0000010 magnetization -0.0018809
augmentation part 200.1906364 magnetization -0.0015963
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.125622 electrons x Angstroem
Tr[quadrupol] -14401.237309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000462 eV
added-field ion interaction -8.936882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28014E-03 rms(broyden)= 0.27835E-03
rms(prec ) = 0.33064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
12.2215 9.5064 4.4770 2.6310 2.6310 2.1391 1.5290 1.5290 1.3972 1.3972
1.3193 0.8415 0.8415 0.9128 0.8136 0.7270 0.6718 0.4919 0.4919 0.4492
0.4492 0.4210 0.3852 0.1673 0.1686 0.1686 0.1737 0.1938 0.3585 0.3403
0.3211 0.3090 0.3008 0.2870 0.2793 0.2340 0.2626 0.2537 0.2432 0.2449
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.71495971
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403238.27737060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71382642
PAW double counting = 61694.71732832 -60073.27026680
entropy T*S EENTRO = -0.00149659
eigenvalues EBANDS = -2525.02285285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01705501 eV
energy without entropy = -417.01555842 energy(sigma->0) = -417.01655614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) :-0.1551657E-03 (-0.1058531E-06)
number of electron 674.0000010 magnetization -0.0034447
augmentation part 200.1906843 magnetization -0.0025658
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.126073 electrons x Angstroem
Tr[quadrupol] -14401.220722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -9.345136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33284E-03 rms(broyden)= 0.33133E-03
rms(prec ) = 0.42341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
12.2237 9.3931 4.7552 3.0296 2.5987 2.2174 1.5071 1.5071 1.4214 1.4214
1.3142 1.3142 0.8452 0.8452 0.7957 0.7957 0.7210 0.5525 0.4963 0.4963
0.4314 0.4314 0.1625 0.1802 0.1672 0.1690 0.1737 0.3745 0.3745 0.3322
0.3322 0.3257 0.2303 0.3090 0.2951 0.2867 0.2785 0.2633 0.2495 0.2432
0.2448 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.30670267
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403238.36189461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71369686
PAW double counting = 61694.71303766 -60073.26655071
entropy T*S EENTRO = -0.00149548
eigenvalues EBANDS = -2524.52952394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01721017 eV
energy without entropy = -417.01571469 energy(sigma->0) = -417.01671168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5172
total energy-change (2. order) :-0.1331146E-03 (-0.2151962E-06)
number of electron 674.0000010 magnetization -0.0034839
augmentation part 200.1907973 magnetization -0.0023285
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.124694 electrons x Angstroem
Tr[quadrupol] -14401.511613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000455 eV
added-field ion interaction -3.662305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15270E-02 rms(broyden)= 0.15266E-02
rms(prec ) = 0.22271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2851
12.2153 9.4638 4.8537 3.0932 2.6190 2.1979 1.5255 1.5255 1.4725 1.4725
1.3872 1.3872 0.8322 0.8322 0.8494 0.7361 0.7361 0.0274 0.5714 0.5433
0.4907 0.4907 0.4472 0.4219 0.3754 0.3754 0.1672 0.1691 0.1736 0.1726
0.3367 0.3367 0.3208 0.2303 0.3051 0.2937 0.2862 0.2780 0.2612 0.2434
0.2489 0.2446 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.98954392
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403238.53050978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71370831
PAW double counting = 61694.71478759 -60073.26898401
entropy T*S EENTRO = -0.00149078
eigenvalues EBANDS = -2530.04321591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01734329 eV
energy without entropy = -417.01585251 energy(sigma->0) = -417.01684636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2811
total energy-change (2. order) :-0.1145940E-04 (-0.2486839E-07)
number of electron 674.0000010 magnetization -0.0035205
augmentation part 200.1908233 magnetization -0.0023963
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.124088 electrons x Angstroem
Tr[quadrupol] -14401.642682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction -1.052888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16338E-02 rms(broyden)= 0.16335E-02
rms(prec ) = 0.24071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
12.2407 9.6998 4.8444 3.0963 2.6783 2.1767 1.5008 1.5008 1.5464 1.5464
1.3574 1.3574 0.8804 0.8804 0.8665 0.7221 0.0100 0.6161 0.6161 0.5573
0.5573 0.5186 0.4399 0.4399 0.4180 0.3890 0.1672 0.1691 0.1735 0.1728
0.3641 0.3459 0.3339 0.3209 0.2273 0.3046 0.2949 0.2850 0.2776 0.2529
0.2435 0.2449 0.2477 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59896465
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403238.50794313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71362186
PAW double counting = 61694.70210477 -60073.25628357
entropy T*S EENTRO = -0.00149002
eigenvalues EBANDS = -2532.67514668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01735475 eV
energy without entropy = -417.01586472 energy(sigma->0) = -417.01685807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2527
total energy-change (2. order) :-0.1410473E-05 (-0.1448596E-07)
number of electron 674.0000010 magnetization -0.0035205
augmentation part 200.1908233 magnetization -0.0023963
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.123804 electrons x Angstroem
Tr[quadrupol] -14401.699464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction 0.057674 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70952916
Ewald energy TEWEN = 353323.45818406
-Hartree energ DENC = -403238.50926656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71362497
PAW double counting = 61694.70342167 -60073.25760271
entropy T*S EENTRO = -0.00148939
eigenvalues EBANDS = -2533.78439066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01735616 eV
energy without entropy = -417.01586677 energy(sigma->0) = -417.01685969
--------------------------------------------------------------------------------------------------------
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 -73.8571 2 -73.8491 3 -73.8492 4 -73.8577 5 -73.8583
6 -73.8590 7 -73.8541 8 -73.8647 9 -73.8665 10 -73.8472
11 -73.8584 12 -73.8465 13 -73.8620 14 -73.8543 15 -73.8609
16 -73.8515 17 -74.3697 18 -74.3839 19 -74.3693 20 -74.3713
21 -74.3671 22 -74.3829 23 -74.3701 24 -74.3905 25 -74.3743
26 -74.3706 27 -74.3737 28 -74.3697 29 -74.3807 30 -74.3760
31 -74.3779 32 -74.3833 33 -74.4071 34 -74.3719 35 -74.3962
36 -74.3771 37 -74.3680 38 -74.3596 39 -74.3714 40 -74.3706
41 -74.3802 42 -74.3755 43 -74.3782 44 -74.3742 45 -74.3615
46 -74.3733 47 -74.3959 48 -74.3617 49 -73.8876 50 -73.8376
51 -73.8864 52 -73.8512 53 -73.9133 54 -73.8295 55 -73.8665
56 -73.8571 57 -73.8552 58 -73.8562 59 -73.8554 60 -73.8609
61 -73.8711 62 -73.9137 63 -73.8450 64 -73.8627 65 -40.1345
66 -39.7543 67 -39.7545 68 -40.1547 69 -77.0138 70 -76.3425
71 -76.2846 72 -76.2678 73 -94.7931
E-fermi : -0.2050 XC(G=0): -5.1444 alpha+bet : -5.3837
Fermi energy: -0.2049846038
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3256 1.00000
2 -21.2105 1.00000
3 -20.8875 1.00000
4 -20.6005 1.00000
5 -10.5954 1.00000
6 -9.8170 1.00000
7 -9.5590 1.00000
8 -8.7407 1.00000
9 -8.4432 1.00000
10 -7.9768 1.00000
11 -7.9733 1.00000
12 -7.9719 1.00000
13 -7.9683 1.00000
14 -7.9645 1.00000
15 -7.9603 1.00000
16 -7.3385 1.00000
17 -7.2847 1.00000
18 -7.0444 1.00000
19 -7.0414 1.00000
20 -7.0374 1.00000
21 -6.9111 1.00000
22 -6.9005 1.00000
23 -6.8964 1.00000
24 -6.8954 1.00000
25 -6.8936 1.00000
26 -6.8845 1.00000
27 -6.8768 1.00000
28 -6.8731 1.00000
29 -6.8710 1.00000
30 -6.7674 1.00000
31 -6.5054 1.00000
32 -6.4893 1.00000
33 -6.4392 1.00000
34 -6.4351 1.00000
35 -6.4335 1.00000
36 -6.1623 1.00000
37 -6.1501 1.00000
38 -6.1391 1.00000
39 -6.1371 1.00000
40 -6.1309 1.00000
41 -6.1272 1.00000
42 -6.1255 1.00000
43 -6.1249 1.00000
44 -6.1244 1.00000
45 -6.1223 1.00000
46 -6.1187 1.00000
47 -6.1178 1.00000
48 -6.1145 1.00000
49 -6.1120 1.00000
50 -6.1105 1.00000
51 -6.0433 1.00000
52 -6.0290 1.00000
53 -6.0234 1.00000
54 -5.9838 1.00000
55 -5.9687 1.00000
56 -5.9671 1.00000
57 -5.9649 1.00000
58 -5.9631 1.00000
59 -5.9594 1.00000
60 -5.8686 1.00000
61 -5.8009 1.00000
62 -5.7712 1.00000
63 -5.7682 1.00000
64 -5.7658 1.00000
65 -5.7594 1.00000
66 -5.7361 1.00000
67 -5.6537 1.00000
68 -5.6447 1.00000
69 -5.6422 1.00000
70 -5.6412 1.00000
71 -5.6375 1.00000
72 -5.6360 1.00000
73 -5.3363 1.00000
74 -5.2991 1.00000
75 -5.2969 1.00000
76 -5.2944 1.00000
77 -5.2923 1.00000
78 -5.2875 1.00000
79 -5.2501 1.00000
80 -5.2029 1.00000
81 -5.1977 1.00000
82 -5.1571 1.00000
83 -5.1474 1.00000
84 -5.1414 1.00000
85 -5.1320 1.00000
86 -5.1285 1.00000
87 -5.1262 1.00000
88 -5.1083 1.00000
89 -5.0967 1.00000
90 -5.0923 1.00000
91 -5.0892 1.00000
92 -5.0880 1.00000
93 -5.0859 1.00000
94 -5.0488 1.00000
95 -4.7094 1.00000
96 -4.6968 1.00000
97 -4.6837 1.00000
98 -4.6806 1.00000
99 -4.6764 1.00000
100 -4.6701 1.00000
101 -4.6407 1.00000
102 -4.6320 1.00000
103 -4.6281 1.00000
104 -4.6253 1.00000
105 -4.6220 1.00000
106 -4.6205 1.00000
107 -4.6195 1.00000
108 -4.6170 1.00000
109 -4.6148 1.00000
110 -4.6143 1.00000
111 -4.6068 1.00000
112 -4.5869 1.00000
113 -4.5021 1.00000
114 -4.4911 1.00000
115 -4.4872 1.00000
116 -4.4868 1.00000
117 -4.4838 1.00000
118 -4.4815 1.00000
119 -4.2924 1.00000
120 -4.2213 1.00000
121 -4.2045 1.00000
122 -4.1992 1.00000
123 -4.1953 1.00000
124 -4.1855 1.00000
125 -4.1816 1.00000
126 -4.1802 1.00000
127 -4.1751 1.00000
128 -4.1124 1.00000
129 -4.1078 1.00000
130 -4.1028 1.00000
131 -4.0772 1.00000
132 -4.0608 1.00000
133 -4.0496 1.00000
134 -4.0452 1.00000
135 -4.0390 1.00000
136 -4.0275 1.00000
137 -4.0259 1.00000
138 -4.0097 1.00000
139 -3.8971 1.00000
140 -3.8916 1.00000
141 -3.8908 1.00000
142 -3.8861 1.00000
143 -3.8788 1.00000
144 -3.8762 1.00000
145 -3.8735 1.00000
146 -3.8727 1.00000
147 -3.8470 1.00000
148 -3.7631 1.00000
149 -3.7615 1.00000
150 -3.6717 1.00000
151 -3.6644 1.00000
152 -3.6584 1.00000
153 -3.6556 1.00000
154 -3.6495 1.00000
155 -3.6465 1.00000
156 -3.6158 1.00000
157 -3.5737 1.00000
158 -3.5703 1.00000
159 -3.5627 1.00000
160 -3.4446 1.00000
161 -3.4080 1.00000
162 -3.4048 1.00000
163 -3.4023 1.00000
164 -3.3974 1.00000
165 -3.3947 1.00000
166 -3.3879 1.00000
167 -3.3062 1.00000
168 -3.3021 1.00000
169 -3.3010 1.00000
170 -3.2956 1.00000
171 -3.2904 1.00000
172 -3.2819 1.00000
173 -3.2740 1.00000
174 -3.2489 1.00000
175 -3.2396 1.00000
176 -3.2300 1.00000
177 -3.2210 1.00000
178 -3.2150 1.00000
179 -3.2114 1.00000
180 -3.2084 1.00000
181 -3.2053 1.00000
182 -3.2047 1.00000
183 -3.2014 1.00000
184 -3.1987 1.00000
185 -3.1963 1.00000
186 -3.1934 1.00000
187 -3.1899 1.00000
188 -3.1886 1.00000
189 -3.1865 1.00000
190 -3.1850 1.00000
191 -3.1773 1.00000
192 -3.1758 1.00000
193 -3.1692 1.00000
194 -3.1354 1.00000
195 -3.0766 1.00000
196 -3.0645 1.00000
197 -3.0620 1.00000
198 -3.0566 1.00000
199 -3.0557 1.00000
200 -3.0327 1.00000
201 -3.0171 1.00000
202 -3.0104 1.00000
203 -2.9924 1.00000
204 -2.9904 1.00000
205 -2.9871 1.00000
206 -2.9588 1.00000
207 -2.9371 1.00000
208 -2.9182 1.00000
209 -2.9052 1.00000
210 -2.9030 1.00000
211 -2.8915 1.00000
212 -2.8886 1.00000
213 -2.8793 1.00000
214 -2.8721 1.00000
215 -2.8629 1.00000
216 -2.8299 1.00000
217 -2.6557 1.00000
218 -2.5144 1.00000
219 -2.5084 1.00000
220 -2.5043 1.00000
221 -2.4972 1.00000
222 -2.4945 1.00000
223 -2.4914 1.00000
224 -2.4894 1.00000
225 -2.4388 1.00000
226 -2.4327 1.00000
227 -2.4309 1.00000
228 -2.4285 1.00000
229 -2.4256 1.00000
230 -2.4223 1.00000
231 -2.3815 1.00000
232 -2.3748 1.00000
233 -2.3687 1.00000
234 -2.3174 1.00000
235 -2.3070 1.00000
236 -2.2761 1.00000
237 -2.2346 1.00000
238 -2.2294 1.00000
239 -2.2276 1.00000
240 -2.2223 1.00000
241 -2.2201 1.00000
242 -2.2152 1.00000
243 -2.1448 1.00000
244 -2.1368 1.00000
245 -2.1329 1.00000
246 -2.1252 1.00000
247 -2.0888 1.00000
248 -2.0280 1.00000
249 -1.8637 1.00000
250 -1.8511 1.00000
251 -1.8374 1.00000
252 -1.8347 1.00000
253 -1.8343 1.00000
254 -1.8279 1.00000
255 -1.7946 1.00000
256 -1.7779 1.00000
257 -1.7626 1.00000
258 -1.7563 1.00000
259 -1.7514 1.00000
260 -1.7482 1.00000
261 -1.7471 1.00000
262 -1.7432 1.00000
263 -1.7221 1.00000
264 -1.7193 1.00000
265 -1.7168 1.00000
266 -1.7128 1.00000
267 -1.7082 1.00000
268 -1.7038 1.00000
269 -1.5569 1.00000
270 -1.5464 1.00000
271 -1.5413 1.00000
272 -1.5331 1.00000
273 -1.5317 1.00000
274 -1.5289 1.00000
275 -1.5004 1.00000
276 -1.4764 1.00000
277 -1.4727 1.00000
278 -1.4675 1.00000
279 -1.4561 1.00000
280 -1.4332 1.00000
281 -1.4277 1.00000
282 -1.4190 1.00000
283 -1.4180 1.00000
284 -1.4113 1.00000
285 -1.3982 1.00000
286 -1.3869 1.00000
287 -1.3547 1.00000
288 -1.2913 1.00000
289 -1.2724 1.00000
290 -1.2650 1.00000
291 -1.2634 1.00000
292 -1.2548 1.00000
293 -1.2490 1.00000
294 -1.2446 1.00000
295 -1.1515 1.00000
296 -1.1495 1.00000
297 -1.1458 1.00000
298 -0.9738 1.00000
299 -0.9625 1.00000
300 -0.9373 1.00000
301 -0.7477 1.00000
302 -0.7439 1.00000
303 -0.7399 1.00000
304 -0.7381 1.00000
305 -0.7350 1.00000
306 -0.7339 1.00000
307 -0.6761 1.00000
308 -0.6717 1.00000
309 -0.5998 1.00000
310 -0.5510 1.00000
311 -0.5398 1.00000
312 -0.5371 1.00000
313 -0.5331 1.00000
314 -0.5124 1.00000
315 -0.4905 1.00000
316 -0.4264 1.00000
317 -0.4068 1.00000
318 -0.3959 1.00000
319 -0.3368 1.00062
320 -0.3356 1.00069
321 -0.3340 1.00080
322 -0.2303 0.87301
323 -0.2190 0.72772
324 -0.1758 0.08728
325 -0.1741 0.07193
326 -0.1701 0.04088
327 -0.1683 0.02922
328 -0.1644 0.00698
329 -0.1606 -0.00907
330 -0.1593 -0.01380
331 -0.1569 -0.02064
332 -0.1563 -0.02207
333 -0.1481 -0.03412
334 -0.1472 -0.03463
335 -0.1402 -0.03476
336 -0.1069 -0.00903
337 -0.1062 -0.00865
338 -0.1033 -0.00718
339 0.0360 -0.00000
340 0.0547 -0.00000
341 0.0632 -0.00000
342 0.0706 -0.00000
343 0.0730 -0.00000
344 0.0757 -0.00000
345 0.0767 -0.00000
346 0.0923 -0.00000
347 0.0931 -0.00000
348 0.0974 -0.00000
349 0.1003 -0.00000
350 0.1019 -0.00000
351 0.1054 -0.00000
352 0.1166 -0.00000
353 0.1790 -0.00000
354 0.3779 -0.00000
355 0.3805 -0.00000
356 0.3818 -0.00000
357 0.4069 -0.00000
358 0.4074 -0.00000
359 0.4092 -0.00000
360 0.4743 -0.00000
361 0.7384 -0.00000
362 0.7516 -0.00000
363 0.7681 -0.00000
364 1.1967 0.00000
365 1.8598 0.00000
366 1.8615 0.00000
367 1.8619 0.00000
368 1.8633 0.00000
369 1.8645 0.00000
370 1.8661 0.00000
371 2.1129 0.00000
372 2.1540 0.00000
373 2.1729 0.00000
374 2.1791 0.00000
375 2.1894 0.00000
376 2.1947 0.00000
377 2.2176 0.00000
378 2.2311 0.00000
379 2.3157 0.00000
380 2.3870 0.00000
381 2.3996 0.00000
382 2.4009 0.00000
383 2.4023 0.00000
384 2.4238 0.00000
385 2.4533 0.00000
386 2.5287 0.00000
387 2.5366 0.00000
388 2.5434 0.00000
389 2.8725 0.00000
390 2.8780 0.00000
391 2.8882 0.00000
392 3.4659 0.00000
393 3.5042 0.00000
394 3.5108 0.00000
395 3.5276 0.00000
396 3.5502 0.00000
397 3.5823 0.00000
398 4.3750 0.00000
399 4.4154 0.00000
400 4.4579 0.00000
401 4.4891 0.00000
402 4.5250 0.00000
403 4.5979 0.00000
404 4.7649 0.00000
405 5.1960 0.00000
406 5.2238 0.00000
407 5.2623 0.00000
408 5.3402 0.00000
409 5.3678 0.00000
410 5.3908 0.00000
411 5.4098 0.00000
412 5.4269 0.00000
413 5.4797 0.00000
414 5.4997 0.00000
415 5.7399 0.00000
416 5.8208 0.00000
417 5.8353 0.00000
418 5.8915 0.00000
419 5.9228 0.00000
420 5.9372 0.00000
421 5.9627 0.00000
422 6.1144 0.00000
423 6.2504 0.00000
424 6.3191 0.00000
425 6.3720 0.00000
426 6.3906 0.00000
427 6.4129 0.00000
428 6.4417 0.00000
429 6.5710 0.00000
430 6.5917 0.00000
431 6.6188 0.00000
432 6.7625 0.00000
433 6.7783 0.00000
434 6.7988 0.00000
435 6.8693 0.00000
436 6.9346 0.00000
437 6.9734 0.00000
438 7.0690 0.00000
439 7.1275 0.00000
440 7.1693 0.00000
441 7.1862 0.00000
442 7.2094 0.00000
443 7.2517 0.00000
444 7.2904 0.00000
445 7.3146 0.00000
446 7.3715 0.00000
447 7.4199 0.00000
448 7.4828 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.3255 1.00000
2 -21.2103 1.00000
3 -20.8875 1.00000
4 -20.6004 1.00000
5 -10.5953 1.00000
6 -9.6076 1.00000
7 -9.5254 1.00000
8 -8.8855 1.00000
9 -8.7399 1.00000
10 -8.2761 1.00000
11 -8.2737 1.00000
12 -8.2041 1.00000
13 -7.5682 1.00000
14 -7.3871 1.00000
15 -7.3844 1.00000
16 -7.2570 1.00000
17 -7.0997 1.00000
18 -7.0546 1.00000
19 -7.0511 1.00000
20 -7.0485 1.00000
21 -7.0393 1.00000
22 -6.8744 1.00000
23 -6.8687 1.00000
24 -6.8158 1.00000
25 -6.7857 1.00000
26 -6.7128 1.00000
27 -6.7107 1.00000
28 -6.6745 1.00000
29 -6.6462 1.00000
30 -6.6446 1.00000
31 -6.5512 1.00000
32 -6.5396 1.00000
33 -6.5171 1.00000
34 -6.4948 1.00000
35 -6.4848 1.00000
36 -6.4305 1.00000
37 -6.4284 1.00000
38 -6.4165 1.00000
39 -6.3226 1.00000
40 -6.3153 1.00000
41 -6.3097 1.00000
42 -6.2864 1.00000
43 -6.2821 1.00000
44 -6.1808 1.00000
45 -6.1707 1.00000
46 -6.1591 1.00000
47 -6.1197 1.00000
48 -6.0734 1.00000
49 -6.0689 1.00000
50 -6.0066 1.00000
51 -5.9999 1.00000
52 -5.9929 1.00000
53 -5.9727 1.00000
54 -5.9600 1.00000
55 -5.9451 1.00000
56 -5.9341 1.00000
57 -5.9222 1.00000
58 -5.9194 1.00000
59 -5.9100 1.00000
60 -5.9060 1.00000
61 -5.8973 1.00000
62 -5.8944 1.00000
63 -5.8874 1.00000
64 -5.8495 1.00000
65 -5.8083 1.00000
66 -5.7777 1.00000
67 -5.7394 1.00000
68 -5.7314 1.00000
69 -5.6801 1.00000
70 -5.6491 1.00000
71 -5.6298 1.00000
72 -5.5658 1.00000
73 -5.5577 1.00000
74 -5.5476 1.00000
75 -5.5415 1.00000
76 -5.4824 1.00000
77 -5.4796 1.00000
78 -5.3681 1.00000
79 -5.3565 1.00000
80 -5.2748 1.00000
81 -5.2459 1.00000
82 -5.2196 1.00000
83 -5.1811 1.00000
84 -5.1794 1.00000
85 -5.1339 1.00000
86 -5.1187 1.00000
87 -5.0859 1.00000
88 -5.0288 1.00000
89 -5.0189 1.00000
90 -5.0069 1.00000
91 -5.0010 1.00000
92 -4.9652 1.00000
93 -4.9599 1.00000
94 -4.9396 1.00000
95 -4.9208 1.00000
96 -4.8894 1.00000
97 -4.8389 1.00000
98 -4.8349 1.00000
99 -4.7795 1.00000
100 -4.7732 1.00000
101 -4.7336 1.00000
102 -4.7302 1.00000
103 -4.7109 1.00000
104 -4.7011 1.00000
105 -4.6929 1.00000
106 -4.6602 1.00000
107 -4.6555 1.00000
108 -4.5823 1.00000
109 -4.5797 1.00000
110 -4.5589 1.00000
111 -4.5332 1.00000
112 -4.5119 1.00000
113 -4.5064 1.00000
114 -4.4640 1.00000
115 -4.4596 1.00000
116 -4.4274 1.00000
117 -4.3492 1.00000
118 -4.3231 1.00000
119 -4.3109 1.00000
120 -4.2814 1.00000
121 -4.2763 1.00000
122 -4.2226 1.00000
123 -4.2048 1.00000
124 -4.1703 1.00000
125 -4.1267 1.00000
126 -4.1185 1.00000
127 -4.1145 1.00000
128 -4.0976 1.00000
129 -4.0827 1.00000
130 -4.0568 1.00000
131 -4.0209 1.00000
132 -4.0104 1.00000
133 -4.0076 1.00000
134 -3.9950 1.00000
135 -3.9785 1.00000
136 -3.9590 1.00000
137 -3.9427 1.00000
138 -3.9285 1.00000
139 -3.9118 1.00000
140 -3.9018 1.00000
141 -3.8900 1.00000
142 -3.8806 1.00000
143 -3.8504 1.00000
144 -3.8271 1.00000
145 -3.7885 1.00000
146 -3.7287 1.00000
147 -3.7224 1.00000
148 -3.7102 1.00000
149 -3.7019 1.00000
150 -3.6992 1.00000
151 -3.6917 1.00000
152 -3.6675 1.00000
153 -3.6505 1.00000
154 -3.6222 1.00000
155 -3.6103 1.00000
156 -3.6012 1.00000
157 -3.5811 1.00000
158 -3.5749 1.00000
159 -3.5553 1.00000
160 -3.5489 1.00000
161 -3.5147 1.00000
162 -3.5050 1.00000
163 -3.4951 1.00000
164 -3.4891 1.00000
165 -3.4852 1.00000
166 -3.4781 1.00000
167 -3.4489 1.00000
168 -3.4380 1.00000
169 -3.4352 1.00000
170 -3.4011 1.00000
171 -3.3844 1.00000
172 -3.3727 1.00000
173 -3.3681 1.00000
174 -3.3485 1.00000
175 -3.3375 1.00000
176 -3.3314 1.00000
177 -3.3189 1.00000
178 -3.3080 1.00000
179 -3.2988 1.00000
180 -3.2885 1.00000
181 -3.2694 1.00000
182 -3.2359 1.00000
183 -3.2122 1.00000
184 -3.2042 1.00000
185 -3.1877 1.00000
186 -3.1781 1.00000
187 -3.1741 1.00000
188 -3.1641 1.00000
189 -3.1491 1.00000
190 -3.1404 1.00000
191 -3.1370 1.00000
192 -3.1318 1.00000
193 -3.1254 1.00000
194 -3.1085 1.00000
195 -3.0994 1.00000
196 -3.0962 1.00000
197 -3.0697 1.00000
198 -3.0313 1.00000
199 -3.0088 1.00000
200 -2.9522 1.00000
201 -2.9275 1.00000
202 -2.9009 1.00000
203 -2.8855 1.00000
204 -2.8499 1.00000
205 -2.8408 1.00000
206 -2.8329 1.00000
207 -2.8244 1.00000
208 -2.8087 1.00000
209 -2.7583 1.00000
210 -2.7226 1.00000
211 -2.7168 1.00000
212 -2.7153 1.00000
213 -2.7075 1.00000
214 -2.6916 1.00000
215 -2.5965 1.00000
216 -2.5586 1.00000
217 -2.5461 1.00000
218 -2.5400 1.00000
219 -2.5312 1.00000
220 -2.5051 1.00000
221 -2.4803 1.00000
222 -2.3889 1.00000
223 -2.3811 1.00000
224 -2.3782 1.00000
225 -2.3746 1.00000
226 -2.3680 1.00000
227 -2.3652 1.00000
228 -2.3612 1.00000
229 -2.3459 1.00000
230 -2.3387 1.00000
231 -2.3330 1.00000
232 -2.3242 1.00000
233 -2.3036 1.00000
234 -2.2802 1.00000
235 -2.2668 1.00000
236 -2.2598 1.00000
237 -2.2431 1.00000
238 -2.1766 1.00000
239 -2.1696 1.00000
240 -2.1571 1.00000
241 -2.1497 1.00000
242 -2.1149 1.00000
243 -2.1015 1.00000
244 -2.0733 1.00000
245 -2.0306 1.00000
246 -1.9904 1.00000
247 -1.9668 1.00000
248 -1.9413 1.00000
249 -1.9261 1.00000
250 -1.9157 1.00000
251 -1.8986 1.00000
252 -1.8870 1.00000
253 -1.8075 1.00000
254 -1.7932 1.00000
255 -1.7847 1.00000
256 -1.7516 1.00000
257 -1.7110 1.00000
258 -1.7089 1.00000
259 -1.6199 1.00000
260 -1.6021 1.00000
261 -1.5947 1.00000
262 -1.5774 1.00000
263 -1.5707 1.00000
264 -1.5589 1.00000
265 -1.5516 1.00000
266 -1.5142 1.00000
267 -1.5026 1.00000
268 -1.4340 1.00000
269 -1.4125 1.00000
270 -1.3958 1.00000
271 -1.3932 1.00000
272 -1.3847 1.00000
273 -1.3757 1.00000
274 -1.3425 1.00000
275 -1.3242 1.00000
276 -1.3161 1.00000
277 -1.3080 1.00000
278 -1.3040 1.00000
279 -1.2993 1.00000
280 -1.2877 1.00000
281 -1.2702 1.00000
282 -1.2630 1.00000
283 -1.2424 1.00000
284 -1.2195 1.00000
285 -1.2094 1.00000
286 -1.1829 1.00000
287 -1.1758 1.00000
288 -1.1509 1.00000
289 -1.1364 1.00000
290 -1.1059 1.00000
291 -1.0978 1.00000
292 -1.0538 1.00000
293 -1.0414 1.00000
294 -1.0393 1.00000
295 -1.0333 1.00000
296 -1.0265 1.00000
297 -0.9963 1.00000
298 -0.8781 1.00000
299 -0.8741 1.00000
300 -0.8336 1.00000
301 -0.8232 1.00000
302 -0.8142 1.00000
303 -0.8093 1.00000
304 -0.7822 1.00000
305 -0.7640 1.00000
306 -0.7504 1.00000
307 -0.7079 1.00000
308 -0.6975 1.00000
309 -0.6806 1.00000
310 -0.6499 1.00000
311 -0.6347 1.00000
312 -0.6295 1.00000
313 -0.6188 1.00000
314 -0.5813 1.00000
315 -0.5705 1.00000
316 -0.5660 1.00000
317 -0.5265 1.00000
318 -0.5157 1.00000
319 -0.5086 1.00000
320 -0.4955 1.00000
321 -0.4553 1.00000
322 -0.4479 1.00000
323 -0.4161 1.00000
324 -0.4128 1.00000
325 -0.3941 1.00000
326 -0.3883 1.00000
327 -0.3835 1.00000
328 -0.3729 1.00001
329 -0.3693 1.00002
330 -0.3403 1.00044
331 -0.3332 1.00087
332 -0.3241 1.00193
333 -0.3217 1.00236
334 -0.3177 1.00322
335 -0.3042 1.00839
336 -0.2953 1.01418
337 -0.2141 0.65190
338 -0.1973 0.37087
339 -0.1927 0.29930
340 -0.1880 0.22946
341 -0.1403 -0.03481
342 -0.1351 -0.03184
343 -0.1290 -0.02674
344 -0.1209 -0.01938
345 -0.1187 -0.01742
346 -0.1140 -0.01369
347 -0.0903 -0.00277
348 -0.0875 -0.00221
349 0.0321 -0.00000
350 0.0710 -0.00000
351 0.0721 -0.00000
352 0.0992 -0.00000
353 0.1018 -0.00000
354 0.1290 -0.00000
355 0.1327 -0.00000
356 0.1443 -0.00000
357 0.3433 -0.00000
358 0.4508 -0.00000
359 0.4700 -0.00000
360 0.4733 -0.00000
361 0.5721 -0.00000
362 0.6100 -0.00000
363 0.6507 -0.00000
364 0.6626 -0.00000
365 0.7148 -0.00000
366 1.1806 0.00000
367 1.2992 0.00000
368 1.4101 0.00000
369 1.4166 0.00000
370 1.5146 0.00000
371 1.5872 0.00000
372 1.6793 0.00000
373 1.7363 0.00000
374 1.7794 0.00000
375 1.7824 0.00000
376 1.8905 0.00000
377 1.9490 0.00000
378 2.1083 0.00000
379 2.1181 0.00000
380 2.2893 0.00000
381 2.3037 0.00000
382 2.7465 0.00000
383 2.7774 0.00000
384 2.7995 0.00000
385 2.8371 0.00000
386 3.0093 0.00000
387 3.0812 0.00000
388 3.3237 0.00000
389 3.3273 0.00000
390 3.3549 0.00000
391 3.3845 0.00000
392 3.7715 0.00000
393 3.8263 0.00000
394 3.9683 0.00000
395 3.9957 0.00000
396 4.0518 0.00000
397 4.1043 0.00000
398 4.1270 0.00000
399 4.2469 0.00000
400 4.2731 0.00000
401 4.7820 0.00000
402 5.0487 0.00000
403 5.0594 0.00000
404 5.1393 0.00000
405 5.2026 0.00000
406 5.2532 0.00000
407 5.3496 0.00000
408 5.3624 0.00000
409 5.4211 0.00000
410 5.4332 0.00000
411 5.4780 0.00000
412 5.5271 0.00000
413 5.5735 0.00000
414 5.7202 0.00000
415 5.7642 0.00000
416 5.7914 0.00000
417 5.8735 0.00000
418 5.9095 0.00000
419 5.9367 0.00000
420 5.9683 0.00000
421 5.9869 0.00000
422 5.9933 0.00000
423 6.0027 0.00000
424 6.0213 0.00000
425 6.0697 0.00000
426 6.0890 0.00000
427 6.1624 0.00000
428 6.2871 0.00000
429 6.3291 0.00000
430 6.4251 0.00000
431 6.5327 0.00000
432 6.5925 0.00000
433 6.6174 0.00000
434 6.6545 0.00000
435 6.7177 0.00000
436 6.7544 0.00000
437 6.7861 0.00000
438 6.8263 0.00000
439 6.8493 0.00000
440 6.8731 0.00000
441 6.8934 0.00000
442 6.9283 0.00000
443 6.9468 0.00000
444 6.9702 0.00000
445 7.0547 0.00000
446 7.1478 0.00000
447 7.1945 0.00000
448 7.3515 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3254 1.00000
2 -21.2104 1.00000
3 -20.8875 1.00000
4 -20.6005 1.00000
5 -10.5952 1.00000
6 -9.6075 1.00000
7 -9.5254 1.00000
8 -8.8847 1.00000
9 -8.7408 1.00000
10 -8.2760 1.00000
11 -8.2734 1.00000
12 -8.2043 1.00000
13 -7.5687 1.00000
14 -7.3871 1.00000
15 -7.3848 1.00000
16 -7.2563 1.00000
17 -7.0999 1.00000
18 -7.0549 1.00000
19 -7.0509 1.00000
20 -7.0442 1.00000
21 -7.0413 1.00000
22 -6.8744 1.00000
23 -6.8686 1.00000
24 -6.8137 1.00000
25 -6.7902 1.00000
26 -6.7120 1.00000
27 -6.7100 1.00000
28 -6.6761 1.00000
29 -6.6461 1.00000
30 -6.6452 1.00000
31 -6.5469 1.00000
32 -6.5380 1.00000
33 -6.5151 1.00000
34 -6.4983 1.00000
35 -6.4855 1.00000
36 -6.4299 1.00000
37 -6.4284 1.00000
38 -6.4164 1.00000
39 -6.3259 1.00000
40 -6.3116 1.00000
41 -6.3100 1.00000
42 -6.2852 1.00000
43 -6.2824 1.00000
44 -6.1798 1.00000
45 -6.1734 1.00000
46 -6.1612 1.00000
47 -6.1259 1.00000
48 -6.0736 1.00000
49 -6.0691 1.00000
50 -6.0069 1.00000
51 -6.0011 1.00000
52 -5.9781 1.00000
53 -5.9728 1.00000
54 -5.9636 1.00000
55 -5.9509 1.00000
56 -5.9422 1.00000
57 -5.9262 1.00000
58 -5.9133 1.00000
59 -5.9089 1.00000
60 -5.9058 1.00000
61 -5.8971 1.00000
62 -5.8925 1.00000
63 -5.8872 1.00000
64 -5.8222 1.00000
65 -5.8100 1.00000
66 -5.7944 1.00000
67 -5.7404 1.00000
68 -5.7351 1.00000
69 -5.6710 1.00000
70 -5.6508 1.00000
71 -5.6352 1.00000
72 -5.5667 1.00000
73 -5.5591 1.00000
74 -5.5478 1.00000
75 -5.5465 1.00000
76 -5.4830 1.00000
77 -5.4799 1.00000
78 -5.3756 1.00000
79 -5.3576 1.00000
80 -5.2874 1.00000
81 -5.2404 1.00000
82 -5.2077 1.00000
83 -5.1815 1.00000
84 -5.1755 1.00000
85 -5.1316 1.00000
86 -5.1253 1.00000
87 -5.0825 1.00000
88 -5.0313 1.00000
89 -5.0229 1.00000
90 -5.0057 1.00000
91 -4.9953 1.00000
92 -4.9614 1.00000
93 -4.9581 1.00000
94 -4.9346 1.00000
95 -4.9264 1.00000
96 -4.8884 1.00000
97 -4.8381 1.00000
98 -4.8334 1.00000
99 -4.7796 1.00000
100 -4.7726 1.00000
101 -4.7336 1.00000
102 -4.7320 1.00000
103 -4.7097 1.00000
104 -4.6982 1.00000
105 -4.6941 1.00000
106 -4.6606 1.00000
107 -4.6561 1.00000
108 -4.5818 1.00000
109 -4.5763 1.00000
110 -4.5479 1.00000
111 -4.5416 1.00000
112 -4.5176 1.00000
113 -4.5053 1.00000
114 -4.4617 1.00000
115 -4.4592 1.00000
116 -4.4296 1.00000
117 -4.3380 1.00000
118 -4.3219 1.00000
119 -4.3169 1.00000
120 -4.2896 1.00000
121 -4.2772 1.00000
122 -4.2325 1.00000
123 -4.2058 1.00000
124 -4.1679 1.00000
125 -4.1274 1.00000
126 -4.1180 1.00000
127 -4.1154 1.00000
128 -4.0880 1.00000
129 -4.0832 1.00000
130 -4.0563 1.00000
131 -4.0231 1.00000
132 -4.0102 1.00000
133 -4.0081 1.00000
134 -3.9973 1.00000
135 -3.9890 1.00000
136 -3.9614 1.00000
137 -3.9407 1.00000
138 -3.9297 1.00000
139 -3.9123 1.00000
140 -3.8959 1.00000
141 -3.8880 1.00000
142 -3.8718 1.00000
143 -3.8414 1.00000
144 -3.8219 1.00000
145 -3.7871 1.00000
146 -3.7252 1.00000
147 -3.7166 1.00000
148 -3.7123 1.00000
149 -3.7084 1.00000
150 -3.6977 1.00000
151 -3.6920 1.00000
152 -3.6693 1.00000
153 -3.6569 1.00000
154 -3.6224 1.00000
155 -3.6161 1.00000
156 -3.6042 1.00000
157 -3.5777 1.00000
158 -3.5736 1.00000
159 -3.5567 1.00000
160 -3.5455 1.00000
161 -3.5126 1.00000
162 -3.5029 1.00000
163 -3.4940 1.00000
164 -3.4878 1.00000
165 -3.4827 1.00000
166 -3.4703 1.00000
167 -3.4472 1.00000
168 -3.4363 1.00000
169 -3.4354 1.00000
170 -3.4008 1.00000
171 -3.3802 1.00000
172 -3.3750 1.00000
173 -3.3613 1.00000
174 -3.3405 1.00000
175 -3.3345 1.00000
176 -3.3245 1.00000
177 -3.3145 1.00000
178 -3.3092 1.00000
179 -3.2958 1.00000
180 -3.2921 1.00000
181 -3.2707 1.00000
182 -3.2354 1.00000
183 -3.2145 1.00000
184 -3.2076 1.00000
185 -3.1896 1.00000
186 -3.1789 1.00000
187 -3.1743 1.00000
188 -3.1606 1.00000
189 -3.1533 1.00000
190 -3.1435 1.00000
191 -3.1367 1.00000
192 -3.1337 1.00000
193 -3.1326 1.00000
194 -3.1137 1.00000
195 -3.0984 1.00000
196 -3.0918 1.00000
197 -3.0752 1.00000
198 -3.0424 1.00000
199 -3.0316 1.00000
200 -2.9369 1.00000
201 -2.9293 1.00000
202 -2.9139 1.00000
203 -2.8886 1.00000
204 -2.8513 1.00000
205 -2.8414 1.00000
206 -2.8349 1.00000
207 -2.8219 1.00000
208 -2.8065 1.00000
209 -2.7805 1.00000
210 -2.7202 1.00000
211 -2.7178 1.00000
212 -2.7147 1.00000
213 -2.7085 1.00000
214 -2.6674 1.00000
215 -2.5933 1.00000
216 -2.5570 1.00000
217 -2.5449 1.00000
218 -2.5384 1.00000
219 -2.5338 1.00000
220 -2.5222 1.00000
221 -2.4879 1.00000
222 -2.3858 1.00000
223 -2.3803 1.00000
224 -2.3790 1.00000
225 -2.3733 1.00000
226 -2.3694 1.00000
227 -2.3673 1.00000
228 -2.3609 1.00000
229 -2.3565 1.00000
230 -2.3390 1.00000
231 -2.3306 1.00000
232 -2.3169 1.00000
233 -2.2999 1.00000
234 -2.2742 1.00000
235 -2.2695 1.00000
236 -2.2570 1.00000
237 -2.2461 1.00000
238 -2.1726 1.00000
239 -2.1659 1.00000
240 -2.1603 1.00000
241 -2.1552 1.00000
242 -2.1139 1.00000
243 -2.0986 1.00000
244 -2.0640 1.00000
245 -2.0105 1.00000
246 -1.9894 1.00000
247 -1.9634 1.00000
248 -1.9523 1.00000
249 -1.9309 1.00000
250 -1.9111 1.00000
251 -1.8971 1.00000
252 -1.8904 1.00000
253 -1.8094 1.00000
254 -1.7982 1.00000
255 -1.7806 1.00000
256 -1.7726 1.00000
257 -1.7115 1.00000
258 -1.7064 1.00000
259 -1.6207 1.00000
260 -1.6037 1.00000
261 -1.5982 1.00000
262 -1.5787 1.00000
263 -1.5657 1.00000
264 -1.5590 1.00000
265 -1.5495 1.00000
266 -1.5137 1.00000
267 -1.4987 1.00000
268 -1.4275 1.00000
269 -1.4187 1.00000
270 -1.3935 1.00000
271 -1.3895 1.00000
272 -1.3798 1.00000
273 -1.3726 1.00000
274 -1.3418 1.00000
275 -1.3360 1.00000
276 -1.3132 1.00000
277 -1.3073 1.00000
278 -1.3057 1.00000
279 -1.2984 1.00000
280 -1.2906 1.00000
281 -1.2702 1.00000
282 -1.2622 1.00000
283 -1.2394 1.00000
284 -1.2339 1.00000
285 -1.2039 1.00000
286 -1.1855 1.00000
287 -1.1766 1.00000
288 -1.1512 1.00000
289 -1.1433 1.00000
290 -1.1054 1.00000
291 -1.0979 1.00000
292 -1.0547 1.00000
293 -1.0420 1.00000
294 -1.0398 1.00000
295 -1.0296 1.00000
296 -1.0229 1.00000
297 -1.0027 1.00000
298 -0.8794 1.00000
299 -0.8718 1.00000
300 -0.8354 1.00000
301 -0.8241 1.00000
302 -0.8153 1.00000
303 -0.8031 1.00000
304 -0.7680 1.00000
305 -0.7635 1.00000
306 -0.7532 1.00000
307 -0.7087 1.00000
308 -0.6978 1.00000
309 -0.6827 1.00000
310 -0.6416 1.00000
311 -0.6367 1.00000
312 -0.6267 1.00000
313 -0.6148 1.00000
314 -0.5822 1.00000
315 -0.5699 1.00000
316 -0.5652 1.00000
317 -0.5293 1.00000
318 -0.5127 1.00000
319 -0.5097 1.00000
320 -0.4950 1.00000
321 -0.4545 1.00000
322 -0.4461 1.00000
323 -0.4204 1.00000
324 -0.4138 1.00000
325 -0.3911 1.00000
326 -0.3908 1.00000
327 -0.3816 1.00000
328 -0.3732 1.00001
329 -0.3669 1.00002
330 -0.3412 1.00040
331 -0.3307 1.00108
332 -0.3270 1.00151
333 -0.3229 1.00213
334 -0.3136 1.00440
335 -0.3061 1.00744
336 -0.2950 1.01440
337 -0.2166 0.69066
338 -0.1993 0.40443
339 -0.1929 0.30199
340 -0.1877 0.22581
341 -0.1411 -0.03507
342 -0.1363 -0.03271
343 -0.1298 -0.02749
344 -0.1243 -0.02240
345 -0.1218 -0.02016
346 -0.1118 -0.01213
347 -0.0895 -0.00260
348 -0.0877 -0.00224
349 0.0405 -0.00000
350 0.0605 -0.00000
351 0.0720 -0.00000
352 0.1030 -0.00000
353 0.1057 -0.00000
354 0.1303 -0.00000
355 0.1350 -0.00000
356 0.1449 -0.00000
357 0.3393 -0.00000
358 0.4512 -0.00000
359 0.4702 -0.00000
360 0.4739 -0.00000
361 0.5835 -0.00000
362 0.6025 -0.00000
363 0.6545 -0.00000
364 0.6644 -0.00000
365 0.7191 -0.00000
366 1.1909 0.00000
367 1.2937 0.00000
368 1.4100 0.00000
369 1.4114 0.00000
370 1.5091 0.00000
371 1.5860 0.00000
372 1.6926 0.00000
373 1.7222 0.00000
374 1.7786 0.00000
375 1.7800 0.00000
376 1.9086 0.00000
377 1.9463 0.00000
378 2.1037 0.00000
379 2.1157 0.00000
380 2.2859 0.00000
381 2.2978 0.00000
382 2.7528 0.00000
383 2.7771 0.00000
384 2.7967 0.00000
385 2.8308 0.00000
386 3.0026 0.00000
387 3.0833 0.00000
388 3.3251 0.00000
389 3.3258 0.00000
390 3.3456 0.00000
391 3.3865 0.00000
392 3.7934 0.00000
393 3.8036 0.00000
394 3.9717 0.00000
395 3.9931 0.00000
396 4.0587 0.00000
397 4.1032 0.00000
398 4.1239 0.00000
399 4.2589 0.00000
400 4.2702 0.00000
401 4.8155 0.00000
402 5.0500 0.00000
403 5.0602 0.00000
404 5.0948 0.00000
405 5.1992 0.00000
406 5.2714 0.00000
407 5.2908 0.00000
408 5.3570 0.00000
409 5.4004 0.00000
410 5.4365 0.00000
411 5.4802 0.00000
412 5.5236 0.00000
413 5.6049 0.00000
414 5.7285 0.00000
415 5.7658 0.00000
416 5.8042 0.00000
417 5.8737 0.00000
418 5.9241 0.00000
419 5.9547 0.00000
420 5.9767 0.00000
421 5.9919 0.00000
422 5.9971 0.00000
423 6.0085 0.00000
424 6.0279 0.00000
425 6.0654 0.00000
426 6.1050 0.00000
427 6.1901 0.00000
428 6.2541 0.00000
429 6.3381 0.00000
430 6.4244 0.00000
431 6.4809 0.00000
432 6.5809 0.00000
433 6.6302 0.00000
434 6.6577 0.00000
435 6.7307 0.00000
436 6.7634 0.00000
437 6.7776 0.00000
438 6.8092 0.00000
439 6.8502 0.00000
440 6.8767 0.00000
441 6.9012 0.00000
442 6.9371 0.00000
443 6.9495 0.00000
444 6.9924 0.00000
445 7.0501 0.00000
446 7.0883 0.00000
447 7.1795 0.00000
448 7.2087 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.3255 1.00000
2 -21.2103 1.00000
3 -20.8875 1.00000
4 -20.6005 1.00000
5 -10.5952 1.00000
6 -9.6083 1.00000
7 -9.5250 1.00000
8 -8.8859 1.00000
9 -8.7395 1.00000
10 -8.2754 1.00000
11 -8.2737 1.00000
12 -8.2041 1.00000
13 -7.5685 1.00000
14 -7.3853 1.00000
15 -7.3838 1.00000
16 -7.2608 1.00000
17 -7.0993 1.00000
18 -7.0565 1.00000
19 -7.0523 1.00000
20 -7.0473 1.00000
21 -7.0387 1.00000
22 -6.8707 1.00000
23 -6.8672 1.00000
24 -6.8164 1.00000
25 -6.7955 1.00000
26 -6.7134 1.00000
27 -6.7097 1.00000
28 -6.6690 1.00000
29 -6.6454 1.00000
30 -6.6438 1.00000
31 -6.5475 1.00000
32 -6.5431 1.00000
33 -6.5160 1.00000
34 -6.4951 1.00000
35 -6.4873 1.00000
36 -6.4322 1.00000
37 -6.4292 1.00000
38 -6.4163 1.00000
39 -6.3221 1.00000
40 -6.3148 1.00000
41 -6.3102 1.00000
42 -6.2861 1.00000
43 -6.2809 1.00000
44 -6.1799 1.00000
45 -6.1739 1.00000
46 -6.1547 1.00000
47 -6.1130 1.00000
48 -6.0834 1.00000
49 -6.0629 1.00000
50 -6.0093 1.00000
51 -5.9969 1.00000
52 -5.9867 1.00000
53 -5.9736 1.00000
54 -5.9625 1.00000
55 -5.9496 1.00000
56 -5.9302 1.00000
57 -5.9204 1.00000
58 -5.9146 1.00000
59 -5.9075 1.00000
60 -5.9049 1.00000
61 -5.8947 1.00000
62 -5.8939 1.00000
63 -5.8897 1.00000
64 -5.8529 1.00000
65 -5.8138 1.00000
66 -5.7749 1.00000
67 -5.7412 1.00000
68 -5.7334 1.00000
69 -5.6729 1.00000
70 -5.6503 1.00000
71 -5.6398 1.00000
72 -5.5653 1.00000
73 -5.5597 1.00000
74 -5.5489 1.00000
75 -5.5414 1.00000
76 -5.4844 1.00000
77 -5.4820 1.00000
78 -5.3751 1.00000
79 -5.3549 1.00000
80 -5.2869 1.00000
81 -5.2398 1.00000
82 -5.2128 1.00000
83 -5.1834 1.00000
84 -5.1661 1.00000
85 -5.1280 1.00000
86 -5.1249 1.00000
87 -5.0918 1.00000
88 -5.0303 1.00000
89 -5.0193 1.00000
90 -5.0107 1.00000
91 -4.9913 1.00000
92 -4.9664 1.00000
93 -4.9560 1.00000
94 -4.9328 1.00000
95 -4.9249 1.00000
96 -4.8983 1.00000
97 -4.8412 1.00000
98 -4.8318 1.00000
99 -4.7824 1.00000
100 -4.7667 1.00000
101 -4.7318 1.00000
102 -4.7276 1.00000
103 -4.7099 1.00000
104 -4.6978 1.00000
105 -4.6900 1.00000
106 -4.6612 1.00000
107 -4.6587 1.00000
108 -4.5827 1.00000
109 -4.5748 1.00000
110 -4.5498 1.00000
111 -4.5464 1.00000
112 -4.5194 1.00000
113 -4.4993 1.00000
114 -4.4647 1.00000
115 -4.4595 1.00000
116 -4.4285 1.00000
117 -4.3341 1.00000
118 -4.3250 1.00000
119 -4.3219 1.00000
120 -4.2903 1.00000
121 -4.2744 1.00000
122 -4.2414 1.00000
123 -4.2053 1.00000
124 -4.1638 1.00000
125 -4.1279 1.00000
126 -4.1159 1.00000
127 -4.1051 1.00000
128 -4.0922 1.00000
129 -4.0793 1.00000
130 -4.0459 1.00000
131 -4.0211 1.00000
132 -4.0116 1.00000
133 -4.0086 1.00000
134 -3.9925 1.00000
135 -3.9874 1.00000
136 -3.9491 1.00000
137 -3.9372 1.00000
138 -3.9327 1.00000
139 -3.9195 1.00000
140 -3.9007 1.00000
141 -3.8936 1.00000
142 -3.8823 1.00000
143 -3.8465 1.00000
144 -3.8305 1.00000
145 -3.7976 1.00000
146 -3.7261 1.00000
147 -3.7135 1.00000
148 -3.7068 1.00000
149 -3.7040 1.00000
150 -3.6955 1.00000
151 -3.6910 1.00000
152 -3.6673 1.00000
153 -3.6340 1.00000
154 -3.6225 1.00000
155 -3.6151 1.00000
156 -3.6001 1.00000
157 -3.5842 1.00000
158 -3.5833 1.00000
159 -3.5531 1.00000
160 -3.5491 1.00000
161 -3.5188 1.00000
162 -3.5111 1.00000
163 -3.5008 1.00000
164 -3.4922 1.00000
165 -3.4888 1.00000
166 -3.4812 1.00000
167 -3.4571 1.00000
168 -3.4508 1.00000
169 -3.4346 1.00000
170 -3.3932 1.00000
171 -3.3792 1.00000
172 -3.3720 1.00000
173 -3.3620 1.00000
174 -3.3515 1.00000
175 -3.3404 1.00000
176 -3.3301 1.00000
177 -3.3229 1.00000
178 -3.3051 1.00000
179 -3.3029 1.00000
180 -3.2905 1.00000
181 -3.2732 1.00000
182 -3.2295 1.00000
183 -3.2187 1.00000
184 -3.2121 1.00000
185 -3.1871 1.00000
186 -3.1785 1.00000
187 -3.1762 1.00000
188 -3.1634 1.00000
189 -3.1413 1.00000
190 -3.1376 1.00000
191 -3.1293 1.00000
192 -3.1211 1.00000
193 -3.1142 1.00000
194 -3.1111 1.00000
195 -3.1039 1.00000
196 -3.0890 1.00000
197 -3.0688 1.00000
198 -3.0313 1.00000
199 -3.0131 1.00000
200 -2.9410 1.00000
201 -2.9317 1.00000
202 -2.9135 1.00000
203 -2.8869 1.00000
204 -2.8480 1.00000
205 -2.8401 1.00000
206 -2.8326 1.00000
207 -2.8248 1.00000
208 -2.8181 1.00000
209 -2.7742 1.00000
210 -2.7265 1.00000
211 -2.7203 1.00000
212 -2.7139 1.00000
213 -2.7084 1.00000
214 -2.6773 1.00000
215 -2.5948 1.00000
216 -2.5556 1.00000
217 -2.5491 1.00000
218 -2.5402 1.00000
219 -2.5369 1.00000
220 -2.5076 1.00000
221 -2.4903 1.00000
222 -2.3867 1.00000
223 -2.3824 1.00000
224 -2.3783 1.00000
225 -2.3760 1.00000
226 -2.3685 1.00000
227 -2.3642 1.00000
228 -2.3575 1.00000
229 -2.3535 1.00000
230 -2.3461 1.00000
231 -2.3289 1.00000
232 -2.3162 1.00000
233 -2.3031 1.00000
234 -2.2698 1.00000
235 -2.2641 1.00000
236 -2.2578 1.00000
237 -2.2458 1.00000
238 -2.1784 1.00000
239 -2.1729 1.00000
240 -2.1517 1.00000
241 -2.1446 1.00000
242 -2.1128 1.00000
243 -2.0939 1.00000
244 -2.0807 1.00000
245 -2.0112 1.00000
246 -1.9922 1.00000
247 -1.9581 1.00000
248 -1.9546 1.00000
249 -1.9193 1.00000
250 -1.9094 1.00000
251 -1.9042 1.00000
252 -1.8912 1.00000
253 -1.8088 1.00000
254 -1.7980 1.00000
255 -1.7753 1.00000
256 -1.7732 1.00000
257 -1.7087 1.00000
258 -1.7056 1.00000
259 -1.6183 1.00000
260 -1.6068 1.00000
261 -1.6017 1.00000
262 -1.5751 1.00000
263 -1.5731 1.00000
264 -1.5575 1.00000
265 -1.5477 1.00000
266 -1.5149 1.00000
267 -1.4967 1.00000
268 -1.4268 1.00000
269 -1.4094 1.00000
270 -1.3993 1.00000
271 -1.3924 1.00000
272 -1.3869 1.00000
273 -1.3766 1.00000
274 -1.3359 1.00000
275 -1.3350 1.00000
276 -1.3175 1.00000
277 -1.3075 1.00000
278 -1.3038 1.00000
279 -1.2922 1.00000
280 -1.2901 1.00000
281 -1.2661 1.00000
282 -1.2639 1.00000
283 -1.2449 1.00000
284 -1.2308 1.00000
285 -1.2035 1.00000
286 -1.1906 1.00000
287 -1.1749 1.00000
288 -1.1541 1.00000
289 -1.1360 1.00000
290 -1.1024 1.00000
291 -1.0998 1.00000
292 -1.0517 1.00000
293 -1.0414 1.00000
294 -1.0387 1.00000
295 -1.0317 1.00000
296 -1.0227 1.00000
297 -1.0054 1.00000
298 -0.8753 1.00000
299 -0.8685 1.00000
300 -0.8529 1.00000
301 -0.8261 1.00000
302 -0.8171 1.00000
303 -0.8080 1.00000
304 -0.7706 1.00000
305 -0.7642 1.00000
306 -0.7499 1.00000
307 -0.7109 1.00000
308 -0.6990 1.00000
309 -0.6770 1.00000
310 -0.6459 1.00000
311 -0.6344 1.00000
312 -0.6317 1.00000
313 -0.6129 1.00000
314 -0.5826 1.00000
315 -0.5697 1.00000
316 -0.5676 1.00000
317 -0.5262 1.00000
318 -0.5146 1.00000
319 -0.5089 1.00000
320 -0.4987 1.00000
321 -0.4585 1.00000
322 -0.4468 1.00000
323 -0.4148 1.00000
324 -0.4135 1.00000
325 -0.3965 1.00000
326 -0.3900 1.00000
327 -0.3820 1.00000
328 -0.3773 1.00001
329 -0.3705 1.00001
330 -0.3383 1.00053
331 -0.3305 1.00110
332 -0.3244 1.00188
333 -0.3221 1.00228
334 -0.3111 1.00529
335 -0.2967 1.01318
336 -0.2942 1.01507
337 -0.2092 0.57095
338 -0.1936 0.31260
339 -0.1904 0.26393
340 -0.1826 0.16046
341 -0.1348 -0.03166
342 -0.1309 -0.02843
343 -0.1237 -0.02190
344 -0.1204 -0.01893
345 -0.1182 -0.01699
346 -0.1163 -0.01549
347 -0.0893 -0.00255
348 -0.0872 -0.00216
349 0.0525 -0.00000
350 0.0642 -0.00000
351 0.0720 -0.00000
352 0.0930 -0.00000
353 0.0939 -0.00000
354 0.1269 -0.00000
355 0.1293 -0.00000
356 0.1449 -0.00000
357 0.3373 -0.00000
358 0.4561 -0.00000
359 0.4712 -0.00000
360 0.4716 -0.00000
361 0.5774 -0.00000
362 0.6004 -0.00000
363 0.6559 -0.00000
364 0.6591 -0.00000
365 0.7184 -0.00000
366 1.1866 0.00000
367 1.2910 0.00000
368 1.4097 0.00000
369 1.4193 0.00000
370 1.5011 0.00000
371 1.5847 0.00000
372 1.6935 0.00000
373 1.7187 0.00000
374 1.7782 0.00000
375 1.7799 0.00000
376 1.9031 0.00000
377 1.9675 0.00000
378 2.1035 0.00000
379 2.1084 0.00000
380 2.2867 0.00000
381 2.2948 0.00000
382 2.7570 0.00000
383 2.7827 0.00000
384 2.8055 0.00000
385 2.8190 0.00000
386 2.9948 0.00000
387 3.0775 0.00000
388 3.3245 0.00000
389 3.3293 0.00000
390 3.3520 0.00000
391 3.3839 0.00000
392 3.7847 0.00000
393 3.8156 0.00000
394 3.9567 0.00000
395 4.0091 0.00000
396 4.0476 0.00000
397 4.1011 0.00000
398 4.1142 0.00000
399 4.2552 0.00000
400 4.2750 0.00000
401 4.7955 0.00000
402 5.0420 0.00000
403 5.0612 0.00000
404 5.1449 0.00000
405 5.1861 0.00000
406 5.2628 0.00000
407 5.3048 0.00000
408 5.3554 0.00000
409 5.4166 0.00000
410 5.4343 0.00000
411 5.4704 0.00000
412 5.5137 0.00000
413 5.6246 0.00000
414 5.7376 0.00000
415 5.7601 0.00000
416 5.8468 0.00000
417 5.8732 0.00000
418 5.9145 0.00000
419 5.9402 0.00000
420 5.9589 0.00000
421 5.9890 0.00000
422 5.9959 0.00000
423 6.0048 0.00000
424 6.0307 0.00000
425 6.0539 0.00000
426 6.0966 0.00000
427 6.1657 0.00000
428 6.2287 0.00000
429 6.3313 0.00000
430 6.4234 0.00000
431 6.5024 0.00000
432 6.5615 0.00000
433 6.6396 0.00000
434 6.6863 0.00000
435 6.7142 0.00000
436 6.7731 0.00000
437 6.7814 0.00000
438 6.8016 0.00000
439 6.8085 0.00000
440 6.8523 0.00000
441 6.9139 0.00000
442 6.9440 0.00000
443 6.9792 0.00000
444 6.9911 0.00000
445 7.0719 0.00000
446 7.1320 0.00000
447 7.1929 0.00000
448 7.2346 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3255 1.00000
2 -21.2104 1.00000
3 -20.8875 1.00000
4 -20.6005 1.00000
5 -10.5952 1.00000
6 -9.5728 1.00000
7 -9.1054 1.00000
8 -9.0978 1.00000
9 -9.0926 1.00000
10 -8.7399 1.00000
11 -7.7667 1.00000
12 -7.7596 1.00000
13 -7.7529 1.00000
14 -7.4066 1.00000
15 -7.4018 1.00000
16 -7.3989 1.00000
17 -6.9479 1.00000
18 -6.9360 1.00000
19 -6.9308 1.00000
20 -6.9237 1.00000
21 -6.9210 1.00000
22 -6.9182 1.00000
23 -6.8212 1.00000
24 -6.6600 1.00000
25 -6.6505 1.00000
26 -6.6360 1.00000
27 -6.6255 1.00000
28 -6.6233 1.00000
29 -6.6196 1.00000
30 -6.5712 1.00000
31 -6.5692 1.00000
32 -6.5654 1.00000
33 -6.5625 1.00000
34 -6.5605 1.00000
35 -6.5576 1.00000
36 -6.5012 1.00000
37 -6.4885 1.00000
38 -6.4332 1.00000
39 -6.4243 1.00000
40 -6.4186 1.00000
41 -6.4164 1.00000
42 -6.4108 1.00000
43 -6.4081 1.00000
44 -6.3693 1.00000
45 -6.3631 1.00000
46 -6.3606 1.00000
47 -6.1269 1.00000
48 -6.1222 1.00000
49 -6.1207 1.00000
50 -6.1176 1.00000
51 -6.1156 1.00000
52 -6.1142 1.00000
53 -6.0064 1.00000
54 -5.9945 1.00000
55 -5.9884 1.00000
56 -5.9761 1.00000
57 -5.9399 1.00000
58 -5.9232 1.00000
59 -5.9205 1.00000
60 -5.9172 1.00000
61 -5.9121 1.00000
62 -5.8255 1.00000
63 -5.6494 1.00000
64 -5.6428 1.00000
65 -5.6369 1.00000
66 -5.6206 1.00000
67 -5.6184 1.00000
68 -5.6128 1.00000
69 -5.6121 1.00000
70 -5.6070 1.00000
71 -5.6005 1.00000
72 -5.5798 1.00000
73 -5.5764 1.00000
74 -5.5737 1.00000
75 -5.4916 1.00000
76 -5.4854 1.00000
77 -5.4760 1.00000
78 -5.4735 1.00000
79 -5.4704 1.00000
80 -5.4667 1.00000
81 -5.3704 1.00000
82 -5.3491 1.00000
83 -5.3419 1.00000
84 -5.2280 1.00000
85 -5.1382 1.00000
86 -5.1320 1.00000
87 -5.1141 1.00000
88 -5.0141 1.00000
89 -5.0050 1.00000
90 -5.0026 1.00000
91 -4.9969 1.00000
92 -4.9936 1.00000
93 -4.9857 1.00000
94 -4.9757 1.00000
95 -4.9715 1.00000
96 -4.9695 1.00000
97 -4.9604 1.00000
98 -4.9271 1.00000
99 -4.8549 1.00000
100 -4.8530 1.00000
101 -4.8492 1.00000
102 -4.7462 1.00000
103 -4.6732 1.00000
104 -4.6630 1.00000
105 -4.6517 1.00000
106 -4.6501 1.00000
107 -4.6433 1.00000
108 -4.6390 1.00000
109 -4.6273 1.00000
110 -4.5120 1.00000
111 -4.5059 1.00000
112 -4.5017 1.00000
113 -4.4149 1.00000
114 -4.3895 1.00000
115 -4.3811 1.00000
116 -4.3125 1.00000
117 -4.2895 1.00000
118 -4.2804 1.00000
119 -4.2762 1.00000
120 -4.2725 1.00000
121 -4.2673 1.00000
122 -4.2619 1.00000
123 -4.2594 1.00000
124 -4.2582 1.00000
125 -4.2528 1.00000
126 -4.2469 1.00000
127 -4.2399 1.00000
128 -4.1214 1.00000
129 -3.9863 1.00000
130 -3.9832 1.00000
131 -3.9698 1.00000
132 -3.9585 1.00000
133 -3.9486 1.00000
134 -3.9427 1.00000
135 -3.9392 1.00000
136 -3.9339 1.00000
137 -3.8911 1.00000
138 -3.8842 1.00000
139 -3.8561 1.00000
140 -3.8170 1.00000
141 -3.8107 1.00000
142 -3.8050 1.00000
143 -3.7953 1.00000
144 -3.7928 1.00000
145 -3.7807 1.00000
146 -3.7374 1.00000
147 -3.7136 1.00000
148 -3.7044 1.00000
149 -3.6968 1.00000
150 -3.6945 1.00000
151 -3.6913 1.00000
152 -3.6851 1.00000
153 -3.6685 1.00000
154 -3.6624 1.00000
155 -3.6445 1.00000
156 -3.6328 1.00000
157 -3.6280 1.00000
158 -3.6177 1.00000
159 -3.6046 1.00000
160 -3.5852 1.00000
161 -3.5786 1.00000
162 -3.5625 1.00000
163 -3.5401 1.00000
164 -3.5268 1.00000
165 -3.4918 1.00000
166 -3.4865 1.00000
167 -3.4690 1.00000
168 -3.4291 1.00000
169 -3.4194 1.00000
170 -3.4176 1.00000
171 -3.4114 1.00000
172 -3.4037 1.00000
173 -3.4007 1.00000
174 -3.3957 1.00000
175 -3.3916 1.00000
176 -3.3860 1.00000
177 -3.3646 1.00000
178 -3.3556 1.00000
179 -3.3481 1.00000
180 -3.3253 1.00000
181 -3.3182 1.00000
182 -3.3085 1.00000
183 -3.2937 1.00000
184 -3.2678 1.00000
185 -3.2609 1.00000
186 -3.2501 1.00000
187 -3.2310 1.00000
188 -3.2231 1.00000
189 -3.1929 1.00000
190 -3.1612 1.00000
191 -3.1375 1.00000
192 -3.0898 1.00000
193 -3.0862 1.00000
194 -3.0790 1.00000
195 -3.0749 1.00000
196 -3.0534 1.00000
197 -2.9783 1.00000
198 -2.9718 1.00000
199 -2.9660 1.00000
200 -2.9559 1.00000
201 -2.9369 1.00000
202 -2.9169 1.00000
203 -2.8949 1.00000
204 -2.8911 1.00000
205 -2.8806 1.00000
206 -2.8257 1.00000
207 -2.8110 1.00000
208 -2.7886 1.00000
209 -2.7822 1.00000
210 -2.6904 1.00000
211 -2.6756 1.00000
212 -2.6626 1.00000
213 -2.5829 1.00000
214 -2.4195 1.00000
215 -2.4157 1.00000
216 -2.4019 1.00000
217 -2.3426 1.00000
218 -2.3319 1.00000
219 -2.3248 1.00000
220 -2.3238 1.00000
221 -2.3215 1.00000
222 -2.3165 1.00000
223 -2.2953 1.00000
224 -2.2850 1.00000
225 -2.2808 1.00000
226 -2.2410 1.00000
227 -2.2316 1.00000
228 -2.2222 1.00000
229 -2.2162 1.00000
230 -2.1879 1.00000
231 -2.1826 1.00000
232 -2.1729 1.00000
233 -2.1677 1.00000
234 -2.1643 1.00000
235 -2.1610 1.00000
236 -2.1433 1.00000
237 -2.1333 1.00000
238 -2.1240 1.00000
239 -2.0595 1.00000
240 -2.0528 1.00000
241 -2.0455 1.00000
242 -2.0409 1.00000
243 -2.0298 1.00000
244 -2.0281 1.00000
245 -2.0154 1.00000
246 -1.9911 1.00000
247 -1.9388 1.00000
248 -1.9104 1.00000
249 -1.9045 1.00000
250 -1.9013 1.00000
251 -1.8932 1.00000
252 -1.8792 1.00000
253 -1.8729 1.00000
254 -1.8703 1.00000
255 -1.8587 1.00000
256 -1.8468 1.00000
257 -1.8324 1.00000
258 -1.8109 1.00000
259 -1.8061 1.00000
260 -1.8020 1.00000
261 -1.7747 1.00000
262 -1.5796 1.00000
263 -1.5590 1.00000
264 -1.5069 1.00000
265 -1.4653 1.00000
266 -1.4534 1.00000
267 -1.4456 1.00000
268 -1.4064 1.00000
269 -1.4030 1.00000
270 -1.3969 1.00000
271 -1.3930 1.00000
272 -1.3837 1.00000
273 -1.3738 1.00000
274 -1.2956 1.00000
275 -1.2869 1.00000
276 -1.2772 1.00000
277 -1.1991 1.00000
278 -1.1873 1.00000
279 -1.1841 1.00000
280 -1.1810 1.00000
281 -1.1785 1.00000
282 -1.1744 1.00000
283 -1.1671 1.00000
284 -1.1489 1.00000
285 -1.1266 1.00000
286 -1.0661 1.00000
287 -1.0506 1.00000
288 -1.0353 1.00000
289 -1.0300 1.00000
290 -1.0282 1.00000
291 -1.0229 1.00000
292 -1.0178 1.00000
293 -1.0109 1.00000
294 -1.0076 1.00000
295 -1.0034 1.00000
296 -0.9923 1.00000
297 -0.9866 1.00000
298 -0.9808 1.00000
299 -0.9762 1.00000
300 -0.9701 1.00000
301 -0.9190 1.00000
302 -0.8953 1.00000
303 -0.8658 1.00000
304 -0.8152 1.00000
305 -0.7361 1.00000
306 -0.7270 1.00000
307 -0.7217 1.00000
308 -0.7191 1.00000
309 -0.7097 1.00000
310 -0.7035 1.00000
311 -0.6181 1.00000
312 -0.6116 1.00000
313 -0.6066 1.00000
314 -0.5409 1.00000
315 -0.5359 1.00000
316 -0.5332 1.00000
317 -0.5318 1.00000
318 -0.5222 1.00000
319 -0.5143 1.00000
320 -0.5024 1.00000
321 -0.4978 1.00000
322 -0.4900 1.00000
323 -0.4489 1.00000
324 -0.4338 1.00000
325 -0.4320 1.00000
326 -0.4274 1.00000
327 -0.4257 1.00000
328 -0.4239 1.00000
329 -0.3929 1.00000
330 -0.3862 1.00000
331 -0.3828 1.00000
332 -0.3783 1.00001
333 -0.3734 1.00001
334 -0.3720 1.00001
335 -0.3661 1.00003
336 -0.3642 1.00003
337 -0.3573 1.00007
338 -0.3540 1.00010
339 -0.3453 1.00027
340 -0.3362 1.00065
341 -0.3307 1.00109
342 -0.3108 1.00540
343 -0.2733 1.03291
344 -0.0950 -0.00398
345 -0.0904 -0.00280
346 -0.0852 -0.00182
347 -0.0822 -0.00140
348 -0.0767 -0.00086
349 -0.0718 -0.00054
350 -0.0414 -0.00002
351 -0.0357 -0.00001
352 -0.0303 -0.00000
353 0.2442 -0.00000
354 0.2473 -0.00000
355 0.2550 -0.00000
356 0.2599 -0.00000
357 0.2628 -0.00000
358 0.2656 -0.00000
359 0.4750 -0.00000
360 0.4784 -0.00000
361 0.4861 -0.00000
362 0.4898 -0.00000
363 0.4918 -0.00000
364 0.4952 -0.00000
365 0.5959 -0.00000
366 0.6277 -0.00000
367 0.6397 -0.00000
368 1.0153 -0.00000
369 1.0397 -0.00000
370 1.1131 -0.00000
371 1.1899 0.00000
372 1.5029 0.00000
373 1.5289 0.00000
374 1.5334 0.00000
375 1.5453 0.00000
376 1.5980 0.00000
377 1.6223 0.00000
378 2.5566 0.00000
379 2.5879 0.00000
380 2.6298 0.00000
381 2.6954 0.00000
382 2.7376 0.00000
383 2.7935 0.00000
384 3.0959 0.00000
385 3.0990 0.00000
386 3.1058 0.00000
387 3.5656 0.00000
388 3.5762 0.00000
389 3.5817 0.00000
390 3.7378 0.00000
391 3.8055 0.00000
392 3.8225 0.00000
393 3.8299 0.00000
394 3.8639 0.00000
395 3.8882 0.00000
396 4.0347 0.00000
397 4.0458 0.00000
398 4.0710 0.00000
399 4.4424 0.00000
400 4.4493 0.00000
401 4.4684 0.00000
402 4.6968 0.00000
403 4.7416 0.00000
404 4.7517 0.00000
405 4.8439 0.00000
406 5.0947 0.00000
407 5.1826 0.00000
408 5.2900 0.00000
409 5.3550 0.00000
410 5.3885 0.00000
411 5.4925 0.00000
412 5.5781 0.00000
413 5.7108 0.00000
414 5.7366 0.00000
415 5.7584 0.00000
416 5.8210 0.00000
417 5.8750 0.00000
418 5.8960 0.00000
419 5.9552 0.00000
420 5.9845 0.00000
421 6.0212 0.00000
422 6.0427 0.00000
423 6.0778 0.00000
424 6.1416 0.00000
425 6.2300 0.00000
426 6.3669 0.00000
427 6.3825 0.00000
428 6.4261 0.00000
429 6.4517 0.00000
430 6.4741 0.00000
431 6.4935 0.00000
432 6.5115 0.00000
433 6.5502 0.00000
434 6.5769 0.00000
435 6.6325 0.00000
436 6.6602 0.00000
437 6.7427 0.00000
438 6.8432 0.00000
439 6.9274 0.00000
440 6.9367 0.00000
441 7.0159 0.00000
442 7.0413 0.00000
443 7.2199 0.00000
444 7.3172 0.00000
445 7.3307 0.00000
446 7.3988 0.00000
447 7.4174 0.00000
448 7.5110 0.00000
Fermi energy: -0.2049846038
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3256 1.00000
2 -21.2105 1.00000
3 -20.8875 1.00000
4 -20.6005 1.00000
5 -10.5954 1.00000
6 -9.8170 1.00000
7 -9.5590 1.00000
8 -8.7407 1.00000
9 -8.4432 1.00000
10 -7.9768 1.00000
11 -7.9733 1.00000
12 -7.9719 1.00000
13 -7.9683 1.00000
14 -7.9646 1.00000
15 -7.9603 1.00000
16 -7.3385 1.00000
17 -7.2847 1.00000
18 -7.0445 1.00000
19 -7.0414 1.00000
20 -7.0374 1.00000
21 -6.9111 1.00000
22 -6.9005 1.00000
23 -6.8964 1.00000
24 -6.8954 1.00000
25 -6.8937 1.00000
26 -6.8845 1.00000
27 -6.8768 1.00000
28 -6.8731 1.00000
29 -6.8710 1.00000
30 -6.7674 1.00000
31 -6.5054 1.00000
32 -6.4893 1.00000
33 -6.4392 1.00000
34 -6.4351 1.00000
35 -6.4336 1.00000
36 -6.1623 1.00000
37 -6.1501 1.00000
38 -6.1391 1.00000
39 -6.1371 1.00000
40 -6.1309 1.00000
41 -6.1272 1.00000
42 -6.1255 1.00000
43 -6.1249 1.00000
44 -6.1245 1.00000
45 -6.1224 1.00000
46 -6.1187 1.00000
47 -6.1178 1.00000
48 -6.1145 1.00000
49 -6.1120 1.00000
50 -6.1106 1.00000
51 -6.0433 1.00000
52 -6.0290 1.00000
53 -6.0234 1.00000
54 -5.9838 1.00000
55 -5.9688 1.00000
56 -5.9671 1.00000
57 -5.9649 1.00000
58 -5.9631 1.00000
59 -5.9594 1.00000
60 -5.8686 1.00000
61 -5.8009 1.00000
62 -5.7713 1.00000
63 -5.7682 1.00000
64 -5.7658 1.00000
65 -5.7594 1.00000
66 -5.7361 1.00000
67 -5.6537 1.00000
68 -5.6447 1.00000
69 -5.6422 1.00000
70 -5.6412 1.00000
71 -5.6375 1.00000
72 -5.6360 1.00000
73 -5.3364 1.00000
74 -5.2992 1.00000
75 -5.2970 1.00000
76 -5.2945 1.00000
77 -5.2923 1.00000
78 -5.2875 1.00000
79 -5.2501 1.00000
80 -5.2030 1.00000
81 -5.1977 1.00000
82 -5.1571 1.00000
83 -5.1475 1.00000
84 -5.1414 1.00000
85 -5.1320 1.00000
86 -5.1285 1.00000
87 -5.1262 1.00000
88 -5.1083 1.00000
89 -5.0967 1.00000
90 -5.0924 1.00000
91 -5.0892 1.00000
92 -5.0880 1.00000
93 -5.0860 1.00000
94 -5.0488 1.00000
95 -4.7095 1.00000
96 -4.6968 1.00000
97 -4.6837 1.00000
98 -4.6806 1.00000
99 -4.6765 1.00000
100 -4.6702 1.00000
101 -4.6407 1.00000
102 -4.6320 1.00000
103 -4.6281 1.00000
104 -4.6253 1.00000
105 -4.6221 1.00000
106 -4.6205 1.00000
107 -4.6195 1.00000
108 -4.6170 1.00000
109 -4.6148 1.00000
110 -4.6144 1.00000
111 -4.6068 1.00000
112 -4.5869 1.00000
113 -4.5021 1.00000
114 -4.4912 1.00000
115 -4.4873 1.00000
116 -4.4869 1.00000
117 -4.4838 1.00000
118 -4.4815 1.00000
119 -4.2925 1.00000
120 -4.2213 1.00000
121 -4.2045 1.00000
122 -4.1993 1.00000
123 -4.1954 1.00000
124 -4.1855 1.00000
125 -4.1816 1.00000
126 -4.1803 1.00000
127 -4.1752 1.00000
128 -4.1124 1.00000
129 -4.1079 1.00000
130 -4.1029 1.00000
131 -4.0773 1.00000
132 -4.0608 1.00000
133 -4.0496 1.00000
134 -4.0452 1.00000
135 -4.0390 1.00000
136 -4.0275 1.00000
137 -4.0260 1.00000
138 -4.0097 1.00000
139 -3.8971 1.00000
140 -3.8916 1.00000
141 -3.8908 1.00000
142 -3.8861 1.00000
143 -3.8788 1.00000
144 -3.8762 1.00000
145 -3.8735 1.00000
146 -3.8727 1.00000
147 -3.8471 1.00000
148 -3.7632 1.00000
149 -3.7616 1.00000
150 -3.6717 1.00000
151 -3.6644 1.00000
152 -3.6584 1.00000
153 -3.6557 1.00000
154 -3.6496 1.00000
155 -3.6466 1.00000
156 -3.6158 1.00000
157 -3.5737 1.00000
158 -3.5703 1.00000
159 -3.5628 1.00000
160 -3.4447 1.00000
161 -3.4080 1.00000
162 -3.4048 1.00000
163 -3.4024 1.00000
164 -3.3974 1.00000
165 -3.3948 1.00000
166 -3.3879 1.00000
167 -3.3062 1.00000
168 -3.3021 1.00000
169 -3.3010 1.00000
170 -3.2956 1.00000
171 -3.2904 1.00000
172 -3.2819 1.00000
173 -3.2740 1.00000
174 -3.2489 1.00000
175 -3.2396 1.00000
176 -3.2301 1.00000
177 -3.2210 1.00000
178 -3.2150 1.00000
179 -3.2115 1.00000
180 -3.2084 1.00000
181 -3.2054 1.00000
182 -3.2047 1.00000
183 -3.2015 1.00000
184 -3.1987 1.00000
185 -3.1963 1.00000
186 -3.1934 1.00000
187 -3.1899 1.00000
188 -3.1886 1.00000
189 -3.1865 1.00000
190 -3.1850 1.00000
191 -3.1773 1.00000
192 -3.1759 1.00000
193 -3.1692 1.00000
194 -3.1354 1.00000
195 -3.0766 1.00000
196 -3.0645 1.00000
197 -3.0620 1.00000
198 -3.0567 1.00000
199 -3.0557 1.00000
200 -3.0327 1.00000
201 -3.0171 1.00000
202 -3.0105 1.00000
203 -2.9924 1.00000
204 -2.9904 1.00000
205 -2.9871 1.00000
206 -2.9588 1.00000
207 -2.9371 1.00000
208 -2.9183 1.00000
209 -2.9052 1.00000
210 -2.9031 1.00000
211 -2.8915 1.00000
212 -2.8887 1.00000
213 -2.8793 1.00000
214 -2.8722 1.00000
215 -2.8629 1.00000
216 -2.8299 1.00000
217 -2.6558 1.00000
218 -2.5145 1.00000
219 -2.5084 1.00000
220 -2.5043 1.00000
221 -2.4973 1.00000
222 -2.4945 1.00000
223 -2.4915 1.00000
224 -2.4895 1.00000
225 -2.4388 1.00000
226 -2.4327 1.00000
227 -2.4310 1.00000
228 -2.4285 1.00000
229 -2.4257 1.00000
230 -2.4223 1.00000
231 -2.3815 1.00000
232 -2.3749 1.00000
233 -2.3687 1.00000
234 -2.3174 1.00000
235 -2.3071 1.00000
236 -2.2761 1.00000
237 -2.2347 1.00000
238 -2.2295 1.00000
239 -2.2277 1.00000
240 -2.2223 1.00000
241 -2.2202 1.00000
242 -2.2152 1.00000
243 -2.1449 1.00000
244 -2.1369 1.00000
245 -2.1330 1.00000
246 -2.1252 1.00000
247 -2.0888 1.00000
248 -2.0281 1.00000
249 -1.8638 1.00000
250 -1.8512 1.00000
251 -1.8374 1.00000
252 -1.8347 1.00000
253 -1.8344 1.00000
254 -1.8280 1.00000
255 -1.7946 1.00000
256 -1.7779 1.00000
257 -1.7626 1.00000
258 -1.7564 1.00000
259 -1.7514 1.00000
260 -1.7482 1.00000
261 -1.7471 1.00000
262 -1.7432 1.00000
263 -1.7222 1.00000
264 -1.7193 1.00000
265 -1.7169 1.00000
266 -1.7129 1.00000
267 -1.7083 1.00000
268 -1.7038 1.00000
269 -1.5569 1.00000
270 -1.5465 1.00000
271 -1.5413 1.00000
272 -1.5332 1.00000
273 -1.5317 1.00000
274 -1.5289 1.00000
275 -1.5005 1.00000
276 -1.4765 1.00000
277 -1.4727 1.00000
278 -1.4675 1.00000
279 -1.4562 1.00000
280 -1.4333 1.00000
281 -1.4277 1.00000
282 -1.4191 1.00000
283 -1.4180 1.00000
284 -1.4113 1.00000
285 -1.3983 1.00000
286 -1.3869 1.00000
287 -1.3547 1.00000
288 -1.2914 1.00000
289 -1.2725 1.00000
290 -1.2650 1.00000
291 -1.2634 1.00000
292 -1.2549 1.00000
293 -1.2491 1.00000
294 -1.2446 1.00000
295 -1.1515 1.00000
296 -1.1495 1.00000
297 -1.1458 1.00000
298 -0.9739 1.00000
299 -0.9626 1.00000
300 -0.9374 1.00000
301 -0.7478 1.00000
302 -0.7439 1.00000
303 -0.7399 1.00000
304 -0.7382 1.00000
305 -0.7350 1.00000
306 -0.7340 1.00000
307 -0.6762 1.00000
308 -0.6717 1.00000
309 -0.5999 1.00000
310 -0.5511 1.00000
311 -0.5398 1.00000
312 -0.5372 1.00000
313 -0.5332 1.00000
314 -0.5124 1.00000
315 -0.4905 1.00000
316 -0.4264 1.00000
317 -0.4068 1.00000
318 -0.3960 1.00000
319 -0.3369 1.00061
320 -0.3357 1.00069
321 -0.3341 1.00080
322 -0.2303 0.87364
323 -0.2191 0.72858
324 -0.1758 0.08779
325 -0.1741 0.07243
326 -0.1701 0.04128
327 -0.1684 0.02959
328 -0.1645 0.00727
329 -0.1607 -0.00886
330 -0.1593 -0.01361
331 -0.1570 -0.02050
332 -0.1564 -0.02193
333 -0.1482 -0.03409
334 -0.1473 -0.03460
335 -0.1403 -0.03478
336 -0.1070 -0.00907
337 -0.1063 -0.00869
338 -0.1034 -0.00721
339 0.0360 -0.00000
340 0.0547 -0.00000
341 0.0631 -0.00000
342 0.0706 -0.00000
343 0.0730 -0.00000
344 0.0756 -0.00000
345 0.0767 -0.00000
346 0.0923 -0.00000
347 0.0931 -0.00000
348 0.0973 -0.00000
349 0.1003 -0.00000
350 0.1018 -0.00000
351 0.1053 -0.00000
352 0.1165 -0.00000
353 0.1789 -0.00000
354 0.3779 -0.00000
355 0.3805 -0.00000
356 0.3818 -0.00000
357 0.4068 -0.00000
358 0.4073 -0.00000
359 0.4092 -0.00000
360 0.4742 -0.00000
361 0.7383 -0.00000
362 0.7516 -0.00000
363 0.7681 -0.00000
364 1.1968 0.00000
365 1.8598 0.00000
366 1.8614 0.00000
367 1.8619 0.00000
368 1.8633 0.00000
369 1.8644 0.00000
370 1.8661 0.00000
371 2.1129 0.00000
372 2.1540 0.00000
373 2.1729 0.00000
374 2.1791 0.00000
375 2.1894 0.00000
376 2.1947 0.00000
377 2.2176 0.00000
378 2.2310 0.00000
379 2.3157 0.00000
380 2.3870 0.00000
381 2.3996 0.00000
382 2.4009 0.00000
383 2.4022 0.00000
384 2.4237 0.00000
385 2.4533 0.00000
386 2.5287 0.00000
387 2.5366 0.00000
388 2.5434 0.00000
389 2.8725 0.00000
390 2.8780 0.00000
391 2.8882 0.00000
392 3.4658 0.00000
393 3.5042 0.00000
394 3.5108 0.00000
395 3.5275 0.00000
396 3.5502 0.00000
397 3.5823 0.00000
398 4.3752 0.00000
399 4.4162 0.00000
400 4.4579 0.00000
401 4.4891 0.00000
402 4.5250 0.00000
403 4.5983 0.00000
404 4.7822 0.00000
405 5.2157 0.00000
406 5.2587 0.00000
407 5.2780 0.00000
408 5.3419 0.00000
409 5.3692 0.00000
410 5.3912 0.00000
411 5.4122 0.00000
412 5.4320 0.00000
413 5.4964 0.00000
414 5.5370 0.00000
415 5.7436 0.00000
416 5.8210 0.00000
417 5.8366 0.00000
418 5.8969 0.00000
419 5.9350 0.00000
420 5.9608 0.00000
421 6.0375 0.00000
422 6.1601 0.00000
423 6.2586 0.00000
424 6.3256 0.00000
425 6.3767 0.00000
426 6.3999 0.00000
427 6.4152 0.00000
428 6.4478 0.00000
429 6.5849 0.00000
430 6.6033 0.00000
431 6.7013 0.00000
432 6.8274 0.00000
433 6.8647 0.00000
434 6.9259 0.00000
435 6.9820 0.00000
436 7.0512 0.00000
437 7.0962 0.00000
438 7.1102 0.00000
439 7.1784 0.00000
440 7.2102 0.00000
441 7.2551 0.00000
442 7.3316 0.00000
443 7.3821 0.00000
444 7.4183 0.00000
445 7.5156 0.00000
446 7.6027 0.00000
447 7.6184 0.00000
448 8.8610 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.3255 1.00000
2 -21.2103 1.00000
3 -20.8875 1.00000
4 -20.6004 1.00000
5 -10.5953 1.00000
6 -9.6076 1.00000
7 -9.5254 1.00000
8 -8.8855 1.00000
9 -8.7399 1.00000
10 -8.2761 1.00000
11 -8.2737 1.00000
12 -8.2041 1.00000
13 -7.5682 1.00000
14 -7.3871 1.00000
15 -7.3845 1.00000
16 -7.2570 1.00000
17 -7.0997 1.00000
18 -7.0547 1.00000
19 -7.0511 1.00000
20 -7.0486 1.00000
21 -7.0393 1.00000
22 -6.8744 1.00000
23 -6.8688 1.00000
24 -6.8158 1.00000
25 -6.7857 1.00000
26 -6.7128 1.00000
27 -6.7107 1.00000
28 -6.6745 1.00000
29 -6.6462 1.00000
30 -6.6446 1.00000
31 -6.5512 1.00000
32 -6.5397 1.00000
33 -6.5171 1.00000
34 -6.4948 1.00000
35 -6.4848 1.00000
36 -6.4305 1.00000
37 -6.4285 1.00000
38 -6.4165 1.00000
39 -6.3226 1.00000
40 -6.3153 1.00000
41 -6.3098 1.00000
42 -6.2865 1.00000
43 -6.2821 1.00000
44 -6.1808 1.00000
45 -6.1708 1.00000
46 -6.1591 1.00000
47 -6.1197 1.00000
48 -6.0735 1.00000
49 -6.0689 1.00000
50 -6.0067 1.00000
51 -5.9999 1.00000
52 -5.9929 1.00000
53 -5.9727 1.00000
54 -5.9600 1.00000
55 -5.9451 1.00000
56 -5.9341 1.00000
57 -5.9222 1.00000
58 -5.9195 1.00000
59 -5.9101 1.00000
60 -5.9061 1.00000
61 -5.8973 1.00000
62 -5.8944 1.00000
63 -5.8874 1.00000
64 -5.8495 1.00000
65 -5.8083 1.00000
66 -5.7777 1.00000
67 -5.7394 1.00000
68 -5.7315 1.00000
69 -5.6801 1.00000
70 -5.6491 1.00000
71 -5.6299 1.00000
72 -5.5658 1.00000
73 -5.5578 1.00000
74 -5.5477 1.00000
75 -5.5415 1.00000
76 -5.4824 1.00000
77 -5.4796 1.00000
78 -5.3682 1.00000
79 -5.3565 1.00000
80 -5.2748 1.00000
81 -5.2459 1.00000
82 -5.2196 1.00000
83 -5.1811 1.00000
84 -5.1795 1.00000
85 -5.1339 1.00000
86 -5.1187 1.00000
87 -5.0859 1.00000
88 -5.0288 1.00000
89 -5.0190 1.00000
90 -5.0070 1.00000
91 -5.0011 1.00000
92 -4.9652 1.00000
93 -4.9599 1.00000
94 -4.9397 1.00000
95 -4.9208 1.00000
96 -4.8894 1.00000
97 -4.8389 1.00000
98 -4.8350 1.00000
99 -4.7796 1.00000
100 -4.7732 1.00000
101 -4.7336 1.00000
102 -4.7302 1.00000
103 -4.7110 1.00000
104 -4.7011 1.00000
105 -4.6929 1.00000
106 -4.6603 1.00000
107 -4.6555 1.00000
108 -4.5824 1.00000
109 -4.5798 1.00000
110 -4.5590 1.00000
111 -4.5332 1.00000
112 -4.5119 1.00000
113 -4.5065 1.00000
114 -4.4640 1.00000
115 -4.4596 1.00000
116 -4.4274 1.00000
117 -4.3492 1.00000
118 -4.3231 1.00000
119 -4.3109 1.00000
120 -4.2814 1.00000
121 -4.2763 1.00000
122 -4.2226 1.00000
123 -4.2049 1.00000
124 -4.1704 1.00000
125 -4.1267 1.00000
126 -4.1185 1.00000
127 -4.1145 1.00000
128 -4.0977 1.00000
129 -4.0828 1.00000
130 -4.0569 1.00000
131 -4.0210 1.00000
132 -4.0105 1.00000
133 -4.0077 1.00000
134 -3.9950 1.00000
135 -3.9786 1.00000
136 -3.9590 1.00000
137 -3.9428 1.00000
138 -3.9286 1.00000
139 -3.9118 1.00000
140 -3.9018 1.00000
141 -3.8900 1.00000
142 -3.8806 1.00000
143 -3.8505 1.00000
144 -3.8272 1.00000
145 -3.7885 1.00000
146 -3.7288 1.00000
147 -3.7225 1.00000
148 -3.7102 1.00000
149 -3.7019 1.00000
150 -3.6992 1.00000
151 -3.6918 1.00000
152 -3.6675 1.00000
153 -3.6506 1.00000
154 -3.6222 1.00000
155 -3.6104 1.00000
156 -3.6012 1.00000
157 -3.5812 1.00000
158 -3.5750 1.00000
159 -3.5554 1.00000
160 -3.5490 1.00000
161 -3.5147 1.00000
162 -3.5050 1.00000
163 -3.4951 1.00000
164 -3.4892 1.00000
165 -3.4852 1.00000
166 -3.4781 1.00000
167 -3.4490 1.00000
168 -3.4381 1.00000
169 -3.4352 1.00000
170 -3.4011 1.00000
171 -3.3844 1.00000
172 -3.3728 1.00000
173 -3.3681 1.00000
174 -3.3486 1.00000
175 -3.3375 1.00000
176 -3.3314 1.00000
177 -3.3190 1.00000
178 -3.3080 1.00000
179 -3.2989 1.00000
180 -3.2885 1.00000
181 -3.2694 1.00000
182 -3.2359 1.00000
183 -3.2122 1.00000
184 -3.2042 1.00000
185 -3.1878 1.00000
186 -3.1781 1.00000
187 -3.1741 1.00000
188 -3.1642 1.00000
189 -3.1492 1.00000
190 -3.1404 1.00000
191 -3.1370 1.00000
192 -3.1319 1.00000
193 -3.1255 1.00000
194 -3.1085 1.00000
195 -3.0994 1.00000
196 -3.0963 1.00000
197 -3.0698 1.00000
198 -3.0313 1.00000
199 -3.0088 1.00000
200 -2.9523 1.00000
201 -2.9275 1.00000
202 -2.9010 1.00000
203 -2.8855 1.00000
204 -2.8499 1.00000
205 -2.8409 1.00000
206 -2.8329 1.00000
207 -2.8244 1.00000
208 -2.8087 1.00000
209 -2.7583 1.00000
210 -2.7227 1.00000
211 -2.7168 1.00000
212 -2.7154 1.00000
213 -2.7076 1.00000
214 -2.6916 1.00000
215 -2.5965 1.00000
216 -2.5587 1.00000
217 -2.5462 1.00000
218 -2.5400 1.00000
219 -2.5313 1.00000
220 -2.5051 1.00000
221 -2.4803 1.00000
222 -2.3889 1.00000
223 -2.3812 1.00000
224 -2.3783 1.00000
225 -2.3746 1.00000
226 -2.3680 1.00000
227 -2.3652 1.00000
228 -2.3613 1.00000
229 -2.3460 1.00000
230 -2.3387 1.00000
231 -2.3330 1.00000
232 -2.3242 1.00000
233 -2.3036 1.00000
234 -2.2803 1.00000
235 -2.2669 1.00000
236 -2.2599 1.00000
237 -2.2432 1.00000
238 -2.1766 1.00000
239 -2.1697 1.00000
240 -2.1572 1.00000
241 -2.1497 1.00000
242 -2.1149 1.00000
243 -2.1016 1.00000
244 -2.0733 1.00000
245 -2.0306 1.00000
246 -1.9905 1.00000
247 -1.9669 1.00000
248 -1.9413 1.00000
249 -1.9261 1.00000
250 -1.9158 1.00000
251 -1.8986 1.00000
252 -1.8870 1.00000
253 -1.8075 1.00000
254 -1.7933 1.00000
255 -1.7847 1.00000
256 -1.7517 1.00000
257 -1.7110 1.00000
258 -1.7089 1.00000
259 -1.6199 1.00000
260 -1.6021 1.00000
261 -1.5948 1.00000
262 -1.5775 1.00000
263 -1.5708 1.00000
264 -1.5589 1.00000
265 -1.5517 1.00000
266 -1.5142 1.00000
267 -1.5026 1.00000
268 -1.4341 1.00000
269 -1.4125 1.00000
270 -1.3959 1.00000
271 -1.3932 1.00000
272 -1.3848 1.00000
273 -1.3757 1.00000
274 -1.3426 1.00000
275 -1.3243 1.00000
276 -1.3161 1.00000
277 -1.3080 1.00000
278 -1.3040 1.00000
279 -1.2993 1.00000
280 -1.2878 1.00000
281 -1.2702 1.00000
282 -1.2631 1.00000
283 -1.2424 1.00000
284 -1.2196 1.00000
285 -1.2095 1.00000
286 -1.1830 1.00000
287 -1.1759 1.00000
288 -1.1509 1.00000
289 -1.1365 1.00000
290 -1.1059 1.00000
291 -1.0978 1.00000
292 -1.0539 1.00000
293 -1.0415 1.00000
294 -1.0393 1.00000
295 -1.0333 1.00000
296 -1.0265 1.00000
297 -0.9964 1.00000
298 -0.8782 1.00000
299 -0.8741 1.00000
300 -0.8336 1.00000
301 -0.8232 1.00000
302 -0.8143 1.00000
303 -0.8093 1.00000
304 -0.7822 1.00000
305 -0.7641 1.00000
306 -0.7504 1.00000
307 -0.7080 1.00000
308 -0.6976 1.00000
309 -0.6806 1.00000
310 -0.6499 1.00000
311 -0.6347 1.00000
312 -0.6295 1.00000
313 -0.6189 1.00000
314 -0.5814 1.00000
315 -0.5705 1.00000
316 -0.5660 1.00000
317 -0.5266 1.00000
318 -0.5158 1.00000
319 -0.5087 1.00000
320 -0.4955 1.00000
321 -0.4553 1.00000
322 -0.4480 1.00000
323 -0.4161 1.00000
324 -0.4129 1.00000
325 -0.3941 1.00000
326 -0.3884 1.00000
327 -0.3835 1.00000
328 -0.3729 1.00001
329 -0.3693 1.00002
330 -0.3403 1.00044
331 -0.3332 1.00086
332 -0.3241 1.00192
333 -0.3217 1.00235
334 -0.3178 1.00321
335 -0.3043 1.00836
336 -0.2954 1.01414
337 -0.2142 0.65284
338 -0.1973 0.37173
339 -0.1928 0.30014
340 -0.1880 0.23026
341 -0.1404 -0.03483
342 -0.1351 -0.03188
343 -0.1290 -0.02679
344 -0.1210 -0.01943
345 -0.1187 -0.01747
346 -0.1141 -0.01373
347 -0.0903 -0.00278
348 -0.0876 -0.00222
349 0.0320 -0.00000
350 0.0710 -0.00000
351 0.0720 -0.00000
352 0.0991 -0.00000
353 0.1017 -0.00000
354 0.1290 -0.00000
355 0.1326 -0.00000
356 0.1443 -0.00000
357 0.3432 -0.00000
358 0.4508 -0.00000
359 0.4700 -0.00000
360 0.4733 -0.00000
361 0.5721 -0.00000
362 0.6100 -0.00000
363 0.6507 -0.00000
364 0.6626 -0.00000
365 0.7147 -0.00000
366 1.1807 0.00000
367 1.2991 0.00000
368 1.4101 0.00000
369 1.4166 0.00000
370 1.5145 0.00000
371 1.5871 0.00000
372 1.6793 0.00000
373 1.7362 0.00000
374 1.7794 0.00000
375 1.7824 0.00000
376 1.8904 0.00000
377 1.9489 0.00000
378 2.1083 0.00000
379 2.1181 0.00000
380 2.2892 0.00000
381 2.3037 0.00000
382 2.7464 0.00000
383 2.7774 0.00000
384 2.7995 0.00000
385 2.8370 0.00000
386 3.0092 0.00000
387 3.0812 0.00000
388 3.3237 0.00000
389 3.3272 0.00000
390 3.3548 0.00000
391 3.3845 0.00000
392 3.7715 0.00000
393 3.8262 0.00000
394 3.9683 0.00000
395 3.9957 0.00000
396 4.0518 0.00000
397 4.1042 0.00000
398 4.1270 0.00000
399 4.2469 0.00000
400 4.2731 0.00000
401 4.7931 0.00000
402 5.0488 0.00000
403 5.0594 0.00000
404 5.1514 0.00000
405 5.2046 0.00000
406 5.2535 0.00000
407 5.3592 0.00000
408 5.4071 0.00000
409 5.4312 0.00000
410 5.4395 0.00000
411 5.4838 0.00000
412 5.5299 0.00000
413 5.5879 0.00000
414 5.7272 0.00000
415 5.7657 0.00000
416 5.8229 0.00000
417 5.8880 0.00000
418 5.9363 0.00000
419 5.9666 0.00000
420 5.9814 0.00000
421 5.9922 0.00000
422 5.9956 0.00000
423 6.0111 0.00000
424 6.0505 0.00000
425 6.0748 0.00000
426 6.1013 0.00000
427 6.2703 0.00000
428 6.3249 0.00000
429 6.3724 0.00000
430 6.4964 0.00000
431 6.5619 0.00000
432 6.6215 0.00000
433 6.6746 0.00000
434 6.7123 0.00000
435 6.7581 0.00000
436 6.7757 0.00000
437 6.7983 0.00000
438 6.8450 0.00000
439 6.8533 0.00000
440 6.8945 0.00000
441 6.9359 0.00000
442 6.9466 0.00000
443 6.9642 0.00000
444 6.9934 0.00000
445 7.1896 0.00000
446 7.2070 0.00000
447 7.3195 0.00000
448 7.4124 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3254 1.00000
2 -21.2104 1.00000
3 -20.8875 1.00000
4 -20.6005 1.00000
5 -10.5952 1.00000
6 -9.6075 1.00000
7 -9.5254 1.00000
8 -8.8847 1.00000
9 -8.7408 1.00000
10 -8.2760 1.00000
11 -8.2734 1.00000
12 -8.2043 1.00000
13 -7.5687 1.00000
14 -7.3871 1.00000
15 -7.3848 1.00000
16 -7.2563 1.00000
17 -7.0999 1.00000
18 -7.0550 1.00000
19 -7.0510 1.00000
20 -7.0443 1.00000
21 -7.0413 1.00000
22 -6.8745 1.00000
23 -6.8687 1.00000
24 -6.8137 1.00000
25 -6.7902 1.00000
26 -6.7121 1.00000
27 -6.7100 1.00000
28 -6.6761 1.00000
29 -6.6461 1.00000
30 -6.6452 1.00000
31 -6.5469 1.00000
32 -6.5380 1.00000
33 -6.5151 1.00000
34 -6.4983 1.00000
35 -6.4855 1.00000
36 -6.4299 1.00000
37 -6.4284 1.00000
38 -6.4164 1.00000
39 -6.3260 1.00000
40 -6.3116 1.00000
41 -6.3101 1.00000
42 -6.2852 1.00000
43 -6.2824 1.00000
44 -6.1798 1.00000
45 -6.1734 1.00000
46 -6.1612 1.00000
47 -6.1259 1.00000
48 -6.0736 1.00000
49 -6.0691 1.00000
50 -6.0070 1.00000
51 -6.0011 1.00000
52 -5.9781 1.00000
53 -5.9728 1.00000
54 -5.9636 1.00000
55 -5.9509 1.00000
56 -5.9422 1.00000
57 -5.9263 1.00000
58 -5.9133 1.00000
59 -5.9090 1.00000
60 -5.9058 1.00000
61 -5.8972 1.00000
62 -5.8926 1.00000
63 -5.8873 1.00000
64 -5.8222 1.00000
65 -5.8100 1.00000
66 -5.7945 1.00000
67 -5.7404 1.00000
68 -5.7351 1.00000
69 -5.6711 1.00000
70 -5.6509 1.00000
71 -5.6353 1.00000
72 -5.5668 1.00000
73 -5.5592 1.00000
74 -5.5478 1.00000
75 -5.5466 1.00000
76 -5.4830 1.00000
77 -5.4800 1.00000
78 -5.3756 1.00000
79 -5.3577 1.00000
80 -5.2875 1.00000
81 -5.2404 1.00000
82 -5.2077 1.00000
83 -5.1815 1.00000
84 -5.1755 1.00000
85 -5.1317 1.00000
86 -5.1253 1.00000
87 -5.0825 1.00000
88 -5.0314 1.00000
89 -5.0230 1.00000
90 -5.0057 1.00000
91 -4.9954 1.00000
92 -4.9615 1.00000
93 -4.9581 1.00000
94 -4.9346 1.00000
95 -4.9265 1.00000
96 -4.8884 1.00000
97 -4.8381 1.00000
98 -4.8335 1.00000
99 -4.7796 1.00000
100 -4.7726 1.00000
101 -4.7337 1.00000
102 -4.7320 1.00000
103 -4.7097 1.00000
104 -4.6983 1.00000
105 -4.6942 1.00000
106 -4.6607 1.00000
107 -4.6562 1.00000
108 -4.5819 1.00000
109 -4.5764 1.00000
110 -4.5479 1.00000
111 -4.5417 1.00000
112 -4.5177 1.00000
113 -4.5053 1.00000
114 -4.4618 1.00000
115 -4.4592 1.00000
116 -4.4297 1.00000
117 -4.3380 1.00000
118 -4.3219 1.00000
119 -4.3170 1.00000
120 -4.2896 1.00000
121 -4.2773 1.00000
122 -4.2326 1.00000
123 -4.2059 1.00000
124 -4.1679 1.00000
125 -4.1275 1.00000
126 -4.1180 1.00000
127 -4.1155 1.00000
128 -4.0881 1.00000
129 -4.0832 1.00000
130 -4.0563 1.00000
131 -4.0231 1.00000
132 -4.0102 1.00000
133 -4.0081 1.00000
134 -3.9974 1.00000
135 -3.9890 1.00000
136 -3.9615 1.00000
137 -3.9408 1.00000
138 -3.9297 1.00000
139 -3.9123 1.00000
140 -3.8959 1.00000
141 -3.8880 1.00000
142 -3.8719 1.00000
143 -3.8415 1.00000
144 -3.8219 1.00000
145 -3.7872 1.00000
146 -3.7253 1.00000
147 -3.7167 1.00000
148 -3.7123 1.00000
149 -3.7085 1.00000
150 -3.6978 1.00000
151 -3.6921 1.00000
152 -3.6693 1.00000
153 -3.6569 1.00000
154 -3.6224 1.00000
155 -3.6161 1.00000
156 -3.6042 1.00000
157 -3.5777 1.00000
158 -3.5737 1.00000
159 -3.5567 1.00000
160 -3.5455 1.00000
161 -3.5127 1.00000
162 -3.5029 1.00000
163 -3.4940 1.00000
164 -3.4878 1.00000
165 -3.4827 1.00000
166 -3.4703 1.00000
167 -3.4473 1.00000
168 -3.4363 1.00000
169 -3.4355 1.00000
170 -3.4008 1.00000
171 -3.3802 1.00000
172 -3.3750 1.00000
173 -3.3613 1.00000
174 -3.3406 1.00000
175 -3.3346 1.00000
176 -3.3245 1.00000
177 -3.3145 1.00000
178 -3.3092 1.00000
179 -3.2959 1.00000
180 -3.2922 1.00000
181 -3.2707 1.00000
182 -3.2355 1.00000
183 -3.2146 1.00000
184 -3.2076 1.00000
185 -3.1897 1.00000
186 -3.1789 1.00000
187 -3.1744 1.00000
188 -3.1607 1.00000
189 -3.1533 1.00000
190 -3.1435 1.00000
191 -3.1367 1.00000
192 -3.1337 1.00000
193 -3.1326 1.00000
194 -3.1137 1.00000
195 -3.0985 1.00000
196 -3.0918 1.00000
197 -3.0752 1.00000
198 -3.0424 1.00000
199 -3.0316 1.00000
200 -2.9369 1.00000
201 -2.9293 1.00000
202 -2.9140 1.00000
203 -2.8886 1.00000
204 -2.8513 1.00000
205 -2.8415 1.00000
206 -2.8350 1.00000
207 -2.8220 1.00000
208 -2.8066 1.00000
209 -2.7805 1.00000
210 -2.7202 1.00000
211 -2.7178 1.00000
212 -2.7147 1.00000
213 -2.7086 1.00000
214 -2.6674 1.00000
215 -2.5933 1.00000
216 -2.5570 1.00000
217 -2.5450 1.00000
218 -2.5385 1.00000
219 -2.5339 1.00000
220 -2.5223 1.00000
221 -2.4879 1.00000
222 -2.3858 1.00000
223 -2.3803 1.00000
224 -2.3790 1.00000
225 -2.3733 1.00000
226 -2.3694 1.00000
227 -2.3673 1.00000
228 -2.3610 1.00000
229 -2.3566 1.00000
230 -2.3391 1.00000
231 -2.3306 1.00000
232 -2.3169 1.00000
233 -2.3000 1.00000
234 -2.2743 1.00000
235 -2.2696 1.00000
236 -2.2571 1.00000
237 -2.2461 1.00000
238 -2.1727 1.00000
239 -2.1659 1.00000
240 -2.1604 1.00000
241 -2.1552 1.00000
242 -2.1139 1.00000
243 -2.0986 1.00000
244 -2.0641 1.00000
245 -2.0105 1.00000
246 -1.9894 1.00000
247 -1.9634 1.00000
248 -1.9524 1.00000
249 -1.9309 1.00000
250 -1.9111 1.00000
251 -1.8972 1.00000
252 -1.8904 1.00000
253 -1.8095 1.00000
254 -1.7983 1.00000
255 -1.7806 1.00000
256 -1.7727 1.00000
257 -1.7115 1.00000
258 -1.7064 1.00000
259 -1.6208 1.00000
260 -1.6037 1.00000
261 -1.5982 1.00000
262 -1.5787 1.00000
263 -1.5657 1.00000
264 -1.5591 1.00000
265 -1.5496 1.00000
266 -1.5138 1.00000
267 -1.4988 1.00000
268 -1.4276 1.00000
269 -1.4187 1.00000
270 -1.3935 1.00000
271 -1.3895 1.00000
272 -1.3798 1.00000
273 -1.3727 1.00000
274 -1.3418 1.00000
275 -1.3360 1.00000
276 -1.3132 1.00000
277 -1.3073 1.00000
278 -1.3057 1.00000
279 -1.2984 1.00000
280 -1.2907 1.00000
281 -1.2702 1.00000
282 -1.2622 1.00000
283 -1.2395 1.00000
284 -1.2339 1.00000
285 -1.2039 1.00000
286 -1.1856 1.00000
287 -1.1767 1.00000
288 -1.1513 1.00000
289 -1.1433 1.00000
290 -1.1055 1.00000
291 -1.0979 1.00000
292 -1.0548 1.00000
293 -1.0420 1.00000
294 -1.0398 1.00000
295 -1.0296 1.00000
296 -1.0229 1.00000
297 -1.0028 1.00000
298 -0.8794 1.00000
299 -0.8718 1.00000
300 -0.8354 1.00000
301 -0.8242 1.00000
302 -0.8153 1.00000
303 -0.8032 1.00000
304 -0.7681 1.00000
305 -0.7636 1.00000
306 -0.7532 1.00000
307 -0.7087 1.00000
308 -0.6978 1.00000
309 -0.6827 1.00000
310 -0.6416 1.00000
311 -0.6368 1.00000
312 -0.6268 1.00000
313 -0.6148 1.00000
314 -0.5822 1.00000
315 -0.5700 1.00000
316 -0.5653 1.00000
317 -0.5294 1.00000
318 -0.5128 1.00000
319 -0.5097 1.00000
320 -0.4950 1.00000
321 -0.4545 1.00000
322 -0.4462 1.00000
323 -0.4204 1.00000
324 -0.4139 1.00000
325 -0.3912 1.00000
326 -0.3908 1.00000
327 -0.3817 1.00000
328 -0.3733 1.00001
329 -0.3670 1.00002
330 -0.3412 1.00040
331 -0.3308 1.00108
332 -0.3270 1.00150
333 -0.3229 1.00212
334 -0.3137 1.00439
335 -0.3061 1.00741
336 -0.2951 1.01435
337 -0.2166 0.69156
338 -0.1994 0.40531
339 -0.1930 0.30288
340 -0.1877 0.22656
341 -0.1412 -0.03508
342 -0.1364 -0.03275
343 -0.1299 -0.02755
344 -0.1243 -0.02246
345 -0.1219 -0.02022
346 -0.1119 -0.01217
347 -0.0896 -0.00261
348 -0.0877 -0.00224
349 0.0405 -0.00000
350 0.0604 -0.00000
351 0.0720 -0.00000
352 0.1030 -0.00000
353 0.1056 -0.00000
354 0.1302 -0.00000
355 0.1349 -0.00000
356 0.1448 -0.00000
357 0.3392 -0.00000
358 0.4512 -0.00000
359 0.4702 -0.00000
360 0.4739 -0.00000
361 0.5835 -0.00000
362 0.6025 -0.00000
363 0.6545 -0.00000
364 0.6644 -0.00000
365 0.7191 -0.00000
366 1.1909 0.00000
367 1.2937 0.00000
368 1.4100 0.00000
369 1.4114 0.00000
370 1.5091 0.00000
371 1.5860 0.00000
372 1.6925 0.00000
373 1.7221 0.00000
374 1.7786 0.00000
375 1.7800 0.00000
376 1.9085 0.00000
377 1.9463 0.00000
378 2.1036 0.00000
379 2.1157 0.00000
380 2.2859 0.00000
381 2.2977 0.00000
382 2.7528 0.00000
383 2.7770 0.00000
384 2.7967 0.00000
385 2.8308 0.00000
386 3.0026 0.00000
387 3.0832 0.00000
388 3.3251 0.00000
389 3.3258 0.00000
390 3.3455 0.00000
391 3.3865 0.00000
392 3.7933 0.00000
393 3.8035 0.00000
394 3.9717 0.00000
395 3.9931 0.00000
396 4.0587 0.00000
397 4.1032 0.00000
398 4.1239 0.00000
399 4.2589 0.00000
400 4.2702 0.00000
401 4.8284 0.00000
402 5.0503 0.00000
403 5.0603 0.00000
404 5.1016 0.00000
405 5.2013 0.00000
406 5.2730 0.00000
407 5.2974 0.00000
408 5.3876 0.00000
409 5.4251 0.00000
410 5.4503 0.00000
411 5.4827 0.00000
412 5.5267 0.00000
413 5.6350 0.00000
414 5.7312 0.00000
415 5.7665 0.00000
416 5.8120 0.00000
417 5.9142 0.00000
418 5.9378 0.00000
419 5.9576 0.00000
420 5.9911 0.00000
421 5.9940 0.00000
422 5.9986 0.00000
423 6.0336 0.00000
424 6.0645 0.00000
425 6.0878 0.00000
426 6.1206 0.00000
427 6.2391 0.00000
428 6.3129 0.00000
429 6.4071 0.00000
430 6.5058 0.00000
431 6.5568 0.00000
432 6.5918 0.00000
433 6.6492 0.00000
434 6.7237 0.00000
435 6.7551 0.00000
436 6.7823 0.00000
437 6.7999 0.00000
438 6.8176 0.00000
439 6.8669 0.00000
440 6.8796 0.00000
441 6.9412 0.00000
442 6.9529 0.00000
443 6.9860 0.00000
444 7.0027 0.00000
445 7.0698 0.00000
446 7.2067 0.00000
447 7.3040 0.00000
448 7.3237 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.3254 1.00000
2 -21.2103 1.00000
3 -20.8874 1.00000
4 -20.6005 1.00000
5 -10.5952 1.00000
6 -9.6083 1.00000
7 -9.5250 1.00000
8 -8.8859 1.00000
9 -8.7395 1.00000
10 -8.2754 1.00000
11 -8.2738 1.00000
12 -8.2041 1.00000
13 -7.5685 1.00000
14 -7.3854 1.00000
15 -7.3838 1.00000
16 -7.2609 1.00000
17 -7.0994 1.00000
18 -7.0565 1.00000
19 -7.0523 1.00000
20 -7.0473 1.00000
21 -7.0387 1.00000
22 -6.8707 1.00000
23 -6.8673 1.00000
24 -6.8164 1.00000
25 -6.7955 1.00000
26 -6.7134 1.00000
27 -6.7097 1.00000
28 -6.6690 1.00000
29 -6.6454 1.00000
30 -6.6438 1.00000
31 -6.5475 1.00000
32 -6.5432 1.00000
33 -6.5160 1.00000
34 -6.4951 1.00000
35 -6.4873 1.00000
36 -6.4322 1.00000
37 -6.4292 1.00000
38 -6.4163 1.00000
39 -6.3222 1.00000
40 -6.3148 1.00000
41 -6.3102 1.00000
42 -6.2861 1.00000
43 -6.2809 1.00000
44 -6.1799 1.00000
45 -6.1739 1.00000
46 -6.1548 1.00000
47 -6.1131 1.00000
48 -6.0834 1.00000
49 -6.0630 1.00000
50 -6.0093 1.00000
51 -5.9970 1.00000
52 -5.9867 1.00000
53 -5.9737 1.00000
54 -5.9626 1.00000
55 -5.9497 1.00000
56 -5.9302 1.00000
57 -5.9204 1.00000
58 -5.9146 1.00000
59 -5.9075 1.00000
60 -5.9049 1.00000
61 -5.8948 1.00000
62 -5.8939 1.00000
63 -5.8898 1.00000
64 -5.8529 1.00000
65 -5.8139 1.00000
66 -5.7750 1.00000
67 -5.7413 1.00000
68 -5.7335 1.00000
69 -5.6730 1.00000
70 -5.6503 1.00000
71 -5.6398 1.00000
72 -5.5653 1.00000
73 -5.5597 1.00000
74 -5.5489 1.00000
75 -5.5414 1.00000
76 -5.4844 1.00000
77 -5.4821 1.00000
78 -5.3751 1.00000
79 -5.3549 1.00000
80 -5.2869 1.00000
81 -5.2398 1.00000
82 -5.2129 1.00000
83 -5.1834 1.00000
84 -5.1661 1.00000
85 -5.1280 1.00000
86 -5.1249 1.00000
87 -5.0919 1.00000
88 -5.0303 1.00000
89 -5.0194 1.00000
90 -5.0107 1.00000
91 -4.9913 1.00000
92 -4.9664 1.00000
93 -4.9560 1.00000
94 -4.9328 1.00000
95 -4.9249 1.00000
96 -4.8984 1.00000
97 -4.8412 1.00000
98 -4.8318 1.00000
99 -4.7825 1.00000
100 -4.7667 1.00000
101 -4.7319 1.00000
102 -4.7276 1.00000
103 -4.7099 1.00000
104 -4.6978 1.00000
105 -4.6901 1.00000
106 -4.6613 1.00000
107 -4.6587 1.00000
108 -4.5828 1.00000
109 -4.5748 1.00000
110 -4.5498 1.00000
111 -4.5464 1.00000
112 -4.5194 1.00000
113 -4.4993 1.00000
114 -4.4647 1.00000
115 -4.4595 1.00000
116 -4.4285 1.00000
117 -4.3341 1.00000
118 -4.3250 1.00000
119 -4.3219 1.00000
120 -4.2904 1.00000
121 -4.2744 1.00000
122 -4.2414 1.00000
123 -4.2053 1.00000
124 -4.1638 1.00000
125 -4.1279 1.00000
126 -4.1159 1.00000
127 -4.1052 1.00000
128 -4.0922 1.00000
129 -4.0793 1.00000
130 -4.0459 1.00000
131 -4.0212 1.00000
132 -4.0117 1.00000
133 -4.0086 1.00000
134 -3.9925 1.00000
135 -3.9874 1.00000
136 -3.9491 1.00000
137 -3.9372 1.00000
138 -3.9327 1.00000
139 -3.9196 1.00000
140 -3.9008 1.00000
141 -3.8936 1.00000
142 -3.8824 1.00000
143 -3.8466 1.00000
144 -3.8305 1.00000
145 -3.7976 1.00000
146 -3.7262 1.00000
147 -3.7135 1.00000
148 -3.7069 1.00000
149 -3.7040 1.00000
150 -3.6955 1.00000
151 -3.6910 1.00000
152 -3.6673 1.00000
153 -3.6340 1.00000
154 -3.6226 1.00000
155 -3.6151 1.00000
156 -3.6002 1.00000
157 -3.5843 1.00000
158 -3.5833 1.00000
159 -3.5532 1.00000
160 -3.5491 1.00000
161 -3.5188 1.00000
162 -3.5112 1.00000
163 -3.5008 1.00000
164 -3.4922 1.00000
165 -3.4889 1.00000
166 -3.4812 1.00000
167 -3.4571 1.00000
168 -3.4508 1.00000
169 -3.4346 1.00000
170 -3.3932 1.00000
171 -3.3792 1.00000
172 -3.3720 1.00000
173 -3.3621 1.00000
174 -3.3515 1.00000
175 -3.3404 1.00000
176 -3.3301 1.00000
177 -3.3230 1.00000
178 -3.3051 1.00000
179 -3.3029 1.00000
180 -3.2905 1.00000
181 -3.2732 1.00000
182 -3.2296 1.00000
183 -3.2187 1.00000
184 -3.2121 1.00000
185 -3.1871 1.00000
186 -3.1785 1.00000
187 -3.1763 1.00000
188 -3.1635 1.00000
189 -3.1413 1.00000
190 -3.1376 1.00000
191 -3.1293 1.00000
192 -3.1211 1.00000
193 -3.1142 1.00000
194 -3.1112 1.00000
195 -3.1039 1.00000
196 -3.0890 1.00000
197 -3.0688 1.00000
198 -3.0313 1.00000
199 -3.0132 1.00000
200 -2.9411 1.00000
201 -2.9317 1.00000
202 -2.9136 1.00000
203 -2.8869 1.00000
204 -2.8481 1.00000
205 -2.8402 1.00000
206 -2.8326 1.00000
207 -2.8248 1.00000
208 -2.8181 1.00000
209 -2.7743 1.00000
210 -2.7265 1.00000
211 -2.7204 1.00000
212 -2.7139 1.00000
213 -2.7085 1.00000
214 -2.6773 1.00000
215 -2.5948 1.00000
216 -2.5557 1.00000
217 -2.5491 1.00000
218 -2.5402 1.00000
219 -2.5369 1.00000
220 -2.5076 1.00000
221 -2.4903 1.00000
222 -2.3868 1.00000
223 -2.3825 1.00000
224 -2.3783 1.00000
225 -2.3761 1.00000
226 -2.3685 1.00000
227 -2.3643 1.00000
228 -2.3575 1.00000
229 -2.3536 1.00000
230 -2.3461 1.00000
231 -2.3290 1.00000
232 -2.3163 1.00000
233 -2.3032 1.00000
234 -2.2698 1.00000
235 -2.2641 1.00000
236 -2.2579 1.00000
237 -2.2458 1.00000
238 -2.1784 1.00000
239 -2.1729 1.00000
240 -2.1517 1.00000
241 -2.1446 1.00000
242 -2.1128 1.00000
243 -2.0939 1.00000
244 -2.0807 1.00000
245 -2.0112 1.00000
246 -1.9922 1.00000
247 -1.9581 1.00000
248 -1.9547 1.00000
249 -1.9194 1.00000
250 -1.9095 1.00000
251 -1.9043 1.00000
252 -1.8913 1.00000
253 -1.8089 1.00000
254 -1.7981 1.00000
255 -1.7753 1.00000
256 -1.7732 1.00000
257 -1.7087 1.00000
258 -1.7057 1.00000
259 -1.6184 1.00000
260 -1.6068 1.00000
261 -1.6017 1.00000
262 -1.5751 1.00000
263 -1.5732 1.00000
264 -1.5575 1.00000
265 -1.5478 1.00000
266 -1.5150 1.00000
267 -1.4967 1.00000
268 -1.4268 1.00000
269 -1.4095 1.00000
270 -1.3994 1.00000
271 -1.3924 1.00000
272 -1.3870 1.00000
273 -1.3766 1.00000
274 -1.3360 1.00000
275 -1.3351 1.00000
276 -1.3175 1.00000
277 -1.3075 1.00000
278 -1.3039 1.00000
279 -1.2923 1.00000
280 -1.2901 1.00000
281 -1.2662 1.00000
282 -1.2640 1.00000
283 -1.2450 1.00000
284 -1.2308 1.00000
285 -1.2035 1.00000
286 -1.1906 1.00000
287 -1.1749 1.00000
288 -1.1542 1.00000
289 -1.1361 1.00000
290 -1.1024 1.00000
291 -1.0999 1.00000
292 -1.0518 1.00000
293 -1.0415 1.00000
294 -1.0387 1.00000
295 -1.0318 1.00000
296 -1.0227 1.00000
297 -1.0055 1.00000
298 -0.8754 1.00000
299 -0.8686 1.00000
300 -0.8530 1.00000
301 -0.8261 1.00000
302 -0.8172 1.00000
303 -0.8080 1.00000
304 -0.7706 1.00000
305 -0.7642 1.00000
306 -0.7500 1.00000
307 -0.7109 1.00000
308 -0.6990 1.00000
309 -0.6770 1.00000
310 -0.6459 1.00000
311 -0.6344 1.00000
312 -0.6317 1.00000
313 -0.6130 1.00000
314 -0.5826 1.00000
315 -0.5697 1.00000
316 -0.5677 1.00000
317 -0.5263 1.00000
318 -0.5146 1.00000
319 -0.5090 1.00000
320 -0.4988 1.00000
321 -0.4585 1.00000
322 -0.4469 1.00000
323 -0.4148 1.00000
324 -0.4135 1.00000
325 -0.3965 1.00000
326 -0.3900 1.00000
327 -0.3820 1.00000
328 -0.3774 1.00001
329 -0.3706 1.00001
330 -0.3383 1.00053
331 -0.3306 1.00110
332 -0.3244 1.00188
333 -0.3221 1.00227
334 -0.3111 1.00527
335 -0.2967 1.01314
336 -0.2942 1.01503
337 -0.2093 0.57194
338 -0.1936 0.31342
339 -0.1904 0.26473
340 -0.1827 0.16117
341 -0.1349 -0.03170
342 -0.1309 -0.02848
343 -0.1238 -0.02196
344 -0.1205 -0.01898
345 -0.1182 -0.01704
346 -0.1164 -0.01554
347 -0.0893 -0.00256
348 -0.0873 -0.00216
349 0.0524 -0.00000
350 0.0642 -0.00000
351 0.0720 -0.00000
352 0.0929 -0.00000
353 0.0938 -0.00000
354 0.1268 -0.00000
355 0.1293 -0.00000
356 0.1448 -0.00000
357 0.3373 -0.00000
358 0.4561 -0.00000
359 0.4711 -0.00000
360 0.4715 -0.00000
361 0.5774 -0.00000
362 0.6003 -0.00000
363 0.6559 -0.00000
364 0.6590 -0.00000
365 0.7184 -0.00000
366 1.1867 0.00000
367 1.2909 0.00000
368 1.4097 0.00000
369 1.4193 0.00000
370 1.5011 0.00000
371 1.5847 0.00000
372 1.6935 0.00000
373 1.7186 0.00000
374 1.7781 0.00000
375 1.7799 0.00000
376 1.9030 0.00000
377 1.9674 0.00000
378 2.1035 0.00000
379 2.1084 0.00000
380 2.2867 0.00000
381 2.2947 0.00000
382 2.7570 0.00000
383 2.7827 0.00000
384 2.8055 0.00000
385 2.8189 0.00000
386 2.9948 0.00000
387 3.0775 0.00000
388 3.3244 0.00000
389 3.3292 0.00000
390 3.3519 0.00000
391 3.3839 0.00000
392 3.7847 0.00000
393 3.8156 0.00000
394 3.9566 0.00000
395 4.0091 0.00000
396 4.0476 0.00000
397 4.1011 0.00000
398 4.1142 0.00000
399 4.2552 0.00000
400 4.2750 0.00000
401 4.8076 0.00000
402 5.0422 0.00000
403 5.0613 0.00000
404 5.1518 0.00000
405 5.1878 0.00000
406 5.2678 0.00000
407 5.3122 0.00000
408 5.3936 0.00000
409 5.4301 0.00000
410 5.4498 0.00000
411 5.4727 0.00000
412 5.5158 0.00000
413 5.6580 0.00000
414 5.7407 0.00000
415 5.7603 0.00000
416 5.8488 0.00000
417 5.9060 0.00000
418 5.9398 0.00000
419 5.9572 0.00000
420 5.9715 0.00000
421 5.9938 0.00000
422 6.0013 0.00000
423 6.0075 0.00000
424 6.0492 0.00000
425 6.0792 0.00000
426 6.1286 0.00000
427 6.2014 0.00000
428 6.2954 0.00000
429 6.4048 0.00000
430 6.5020 0.00000
431 6.5624 0.00000
432 6.5996 0.00000
433 6.6789 0.00000
434 6.7173 0.00000
435 6.7718 0.00000
436 6.7794 0.00000
437 6.8007 0.00000
438 6.8082 0.00000
439 6.8388 0.00000
440 6.8826 0.00000
441 6.9359 0.00000
442 6.9751 0.00000
443 6.9968 0.00000
444 7.0731 0.00000
445 7.1798 0.00000
446 7.2173 0.00000
447 7.3195 0.00000
448 7.5532 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3255 1.00000
2 -21.2104 1.00000
3 -20.8875 1.00000
4 -20.6005 1.00000
5 -10.5952 1.00000
6 -9.5728 1.00000
7 -9.1054 1.00000
8 -9.0978 1.00000
9 -9.0926 1.00000
10 -8.7399 1.00000
11 -7.7667 1.00000
12 -7.7596 1.00000
13 -7.7529 1.00000
14 -7.4066 1.00000
15 -7.4018 1.00000
16 -7.3989 1.00000
17 -6.9479 1.00000
18 -6.9360 1.00000
19 -6.9308 1.00000
20 -6.9237 1.00000
21 -6.9210 1.00000
22 -6.9182 1.00000
23 -6.8212 1.00000
24 -6.6600 1.00000
25 -6.6505 1.00000
26 -6.6361 1.00000
27 -6.6255 1.00000
28 -6.6233 1.00000
29 -6.6197 1.00000
30 -6.5713 1.00000
31 -6.5693 1.00000
32 -6.5655 1.00000
33 -6.5625 1.00000
34 -6.5605 1.00000
35 -6.5576 1.00000
36 -6.5012 1.00000
37 -6.4885 1.00000
38 -6.4332 1.00000
39 -6.4244 1.00000
40 -6.4187 1.00000
41 -6.4164 1.00000
42 -6.4108 1.00000
43 -6.4081 1.00000
44 -6.3694 1.00000
45 -6.3631 1.00000
46 -6.3606 1.00000
47 -6.1270 1.00000
48 -6.1222 1.00000
49 -6.1208 1.00000
50 -6.1177 1.00000
51 -6.1157 1.00000
52 -6.1142 1.00000
53 -6.0064 1.00000
54 -5.9945 1.00000
55 -5.9884 1.00000
56 -5.9761 1.00000
57 -5.9400 1.00000
58 -5.9232 1.00000
59 -5.9206 1.00000
60 -5.9172 1.00000
61 -5.9122 1.00000
62 -5.8255 1.00000
63 -5.6494 1.00000
64 -5.6429 1.00000
65 -5.6369 1.00000
66 -5.6206 1.00000
67 -5.6184 1.00000
68 -5.6128 1.00000
69 -5.6121 1.00000
70 -5.6070 1.00000
71 -5.6005 1.00000
72 -5.5799 1.00000
73 -5.5764 1.00000
74 -5.5737 1.00000
75 -5.4916 1.00000
76 -5.4854 1.00000
77 -5.4760 1.00000
78 -5.4735 1.00000
79 -5.4704 1.00000
80 -5.4667 1.00000
81 -5.3704 1.00000
82 -5.3491 1.00000
83 -5.3420 1.00000
84 -5.2280 1.00000
85 -5.1383 1.00000
86 -5.1321 1.00000
87 -5.1141 1.00000
88 -5.0141 1.00000
89 -5.0050 1.00000
90 -5.0026 1.00000
91 -4.9969 1.00000
92 -4.9936 1.00000
93 -4.9857 1.00000
94 -4.9757 1.00000
95 -4.9715 1.00000
96 -4.9695 1.00000
97 -4.9604 1.00000
98 -4.9271 1.00000
99 -4.8549 1.00000
100 -4.8531 1.00000
101 -4.8492 1.00000
102 -4.7462 1.00000
103 -4.6732 1.00000
104 -4.6631 1.00000
105 -4.6517 1.00000
106 -4.6501 1.00000
107 -4.6433 1.00000
108 -4.6391 1.00000
109 -4.6273 1.00000
110 -4.5121 1.00000
111 -4.5059 1.00000
112 -4.5017 1.00000
113 -4.4150 1.00000
114 -4.3895 1.00000
115 -4.3812 1.00000
116 -4.3126 1.00000
117 -4.2895 1.00000
118 -4.2804 1.00000
119 -4.2762 1.00000
120 -4.2725 1.00000
121 -4.2674 1.00000
122 -4.2619 1.00000
123 -4.2594 1.00000
124 -4.2582 1.00000
125 -4.2528 1.00000
126 -4.2470 1.00000
127 -4.2399 1.00000
128 -4.1214 1.00000
129 -3.9863 1.00000
130 -3.9832 1.00000
131 -3.9698 1.00000
132 -3.9586 1.00000
133 -3.9486 1.00000
134 -3.9427 1.00000
135 -3.9393 1.00000
136 -3.9340 1.00000
137 -3.8912 1.00000
138 -3.8842 1.00000
139 -3.8562 1.00000
140 -3.8170 1.00000
141 -3.8107 1.00000
142 -3.8050 1.00000
143 -3.7953 1.00000
144 -3.7929 1.00000
145 -3.7808 1.00000
146 -3.7374 1.00000
147 -3.7137 1.00000
148 -3.7045 1.00000
149 -3.6969 1.00000
150 -3.6946 1.00000
151 -3.6913 1.00000
152 -3.6851 1.00000
153 -3.6685 1.00000
154 -3.6624 1.00000
155 -3.6445 1.00000
156 -3.6329 1.00000
157 -3.6280 1.00000
158 -3.6177 1.00000
159 -3.6047 1.00000
160 -3.5852 1.00000
161 -3.5787 1.00000
162 -3.5625 1.00000
163 -3.5401 1.00000
164 -3.5269 1.00000
165 -3.4918 1.00000
166 -3.4865 1.00000
167 -3.4691 1.00000
168 -3.4291 1.00000
169 -3.4194 1.00000
170 -3.4177 1.00000
171 -3.4115 1.00000
172 -3.4038 1.00000
173 -3.4008 1.00000
174 -3.3958 1.00000
175 -3.3917 1.00000
176 -3.3860 1.00000
177 -3.3647 1.00000
178 -3.3556 1.00000
179 -3.3482 1.00000
180 -3.3253 1.00000
181 -3.3182 1.00000
182 -3.3086 1.00000
183 -3.2938 1.00000
184 -3.2678 1.00000
185 -3.2610 1.00000
186 -3.2502 1.00000
187 -3.2311 1.00000
188 -3.2232 1.00000
189 -3.1929 1.00000
190 -3.1612 1.00000
191 -3.1375 1.00000
192 -3.0898 1.00000
193 -3.0863 1.00000
194 -3.0790 1.00000
195 -3.0749 1.00000
196 -3.0534 1.00000
197 -2.9784 1.00000
198 -2.9718 1.00000
199 -2.9660 1.00000
200 -2.9559 1.00000
201 -2.9369 1.00000
202 -2.9170 1.00000
203 -2.8950 1.00000
204 -2.8911 1.00000
205 -2.8807 1.00000
206 -2.8258 1.00000
207 -2.8111 1.00000
208 -2.7886 1.00000
209 -2.7822 1.00000
210 -2.6905 1.00000
211 -2.6756 1.00000
212 -2.6627 1.00000
213 -2.5829 1.00000
214 -2.4196 1.00000
215 -2.4157 1.00000
216 -2.4019 1.00000
217 -2.3426 1.00000
218 -2.3319 1.00000
219 -2.3249 1.00000
220 -2.3239 1.00000
221 -2.3215 1.00000
222 -2.3165 1.00000
223 -2.2953 1.00000
224 -2.2851 1.00000
225 -2.2808 1.00000
226 -2.2411 1.00000
227 -2.2317 1.00000
228 -2.2222 1.00000
229 -2.2162 1.00000
230 -2.1880 1.00000
231 -2.1827 1.00000
232 -2.1730 1.00000
233 -2.1677 1.00000
234 -2.1643 1.00000
235 -2.1611 1.00000
236 -2.1434 1.00000
237 -2.1333 1.00000
238 -2.1240 1.00000
239 -2.0596 1.00000
240 -2.0529 1.00000
241 -2.0456 1.00000
242 -2.0409 1.00000
243 -2.0299 1.00000
244 -2.0282 1.00000
245 -2.0154 1.00000
246 -1.9912 1.00000
247 -1.9388 1.00000
248 -1.9105 1.00000
249 -1.9045 1.00000
250 -1.9013 1.00000
251 -1.8932 1.00000
252 -1.8793 1.00000
253 -1.8729 1.00000
254 -1.8703 1.00000
255 -1.8588 1.00000
256 -1.8469 1.00000
257 -1.8324 1.00000
258 -1.8110 1.00000
259 -1.8062 1.00000
260 -1.8021 1.00000
261 -1.7747 1.00000
262 -1.5796 1.00000
263 -1.5590 1.00000
264 -1.5070 1.00000
265 -1.4654 1.00000
266 -1.4534 1.00000
267 -1.4456 1.00000
268 -1.4065 1.00000
269 -1.4030 1.00000
270 -1.3969 1.00000
271 -1.3931 1.00000
272 -1.3837 1.00000
273 -1.3738 1.00000
274 -1.2957 1.00000
275 -1.2870 1.00000
276 -1.2773 1.00000
277 -1.1992 1.00000
278 -1.1873 1.00000
279 -1.1841 1.00000
280 -1.1810 1.00000
281 -1.1785 1.00000
282 -1.1745 1.00000
283 -1.1672 1.00000
284 -1.1490 1.00000
285 -1.1266 1.00000
286 -1.0661 1.00000
287 -1.0507 1.00000
288 -1.0353 1.00000
289 -1.0300 1.00000
290 -1.0283 1.00000
291 -1.0229 1.00000
292 -1.0179 1.00000
293 -1.0109 1.00000
294 -1.0077 1.00000
295 -1.0034 1.00000
296 -0.9924 1.00000
297 -0.9866 1.00000
298 -0.9809 1.00000
299 -0.9762 1.00000
300 -0.9701 1.00000
301 -0.9190 1.00000
302 -0.8954 1.00000
303 -0.8658 1.00000
304 -0.8153 1.00000
305 -0.7362 1.00000
306 -0.7270 1.00000
307 -0.7217 1.00000
308 -0.7192 1.00000
309 -0.7097 1.00000
310 -0.7036 1.00000
311 -0.6181 1.00000
312 -0.6116 1.00000
313 -0.6066 1.00000
314 -0.5409 1.00000
315 -0.5359 1.00000
316 -0.5332 1.00000
317 -0.5319 1.00000
318 -0.5222 1.00000
319 -0.5144 1.00000
320 -0.5025 1.00000
321 -0.4979 1.00000
322 -0.4901 1.00000
323 -0.4490 1.00000
324 -0.4339 1.00000
325 -0.4320 1.00000
326 -0.4275 1.00000
327 -0.4258 1.00000
328 -0.4239 1.00000
329 -0.3930 1.00000
330 -0.3863 1.00000
331 -0.3828 1.00000
332 -0.3783 1.00001
333 -0.3735 1.00001
334 -0.3721 1.00001
335 -0.3661 1.00003
336 -0.3642 1.00003
337 -0.3574 1.00007
338 -0.3540 1.00010
339 -0.3453 1.00026
340 -0.3363 1.00065
341 -0.3307 1.00108
342 -0.3108 1.00538
343 -0.2734 1.03288
344 -0.0950 -0.00399
345 -0.0905 -0.00281
346 -0.0853 -0.00183
347 -0.0822 -0.00141
348 -0.0767 -0.00086
349 -0.0718 -0.00054
350 -0.0414 -0.00002
351 -0.0357 -0.00001
352 -0.0304 -0.00000
353 0.2441 -0.00000
354 0.2472 -0.00000
355 0.2550 -0.00000
356 0.2599 -0.00000
357 0.2628 -0.00000
358 0.2656 -0.00000
359 0.4749 -0.00000
360 0.4783 -0.00000
361 0.4860 -0.00000
362 0.4898 -0.00000
363 0.4918 -0.00000
364 0.4951 -0.00000
365 0.5958 -0.00000
366 0.6277 -0.00000
367 0.6397 -0.00000
368 1.0152 -0.00000
369 1.0396 -0.00000
370 1.1131 -0.00000
371 1.1900 0.00000
372 1.5029 0.00000
373 1.5289 0.00000
374 1.5334 0.00000
375 1.5452 0.00000
376 1.5979 0.00000
377 1.6223 0.00000
378 2.5565 0.00000
379 2.5878 0.00000
380 2.6297 0.00000
381 2.6953 0.00000
382 2.7375 0.00000
383 2.7934 0.00000
384 3.0958 0.00000
385 3.0989 0.00000
386 3.1057 0.00000
387 3.5656 0.00000
388 3.5761 0.00000
389 3.5817 0.00000
390 3.7377 0.00000
391 3.8055 0.00000
392 3.8224 0.00000
393 3.8298 0.00000
394 3.8639 0.00000
395 3.8881 0.00000
396 4.0347 0.00000
397 4.0458 0.00000
398 4.0710 0.00000
399 4.4424 0.00000
400 4.4493 0.00000
401 4.4684 0.00000
402 4.6968 0.00000
403 4.7417 0.00000
404 4.7517 0.00000
405 4.8500 0.00000
406 5.1066 0.00000
407 5.1892 0.00000
408 5.2928 0.00000
409 5.3645 0.00000
410 5.3966 0.00000
411 5.4943 0.00000
412 5.6153 0.00000
413 5.7329 0.00000
414 5.7720 0.00000
415 5.7879 0.00000
416 5.8637 0.00000
417 5.8796 0.00000
418 5.8984 0.00000
419 5.9778 0.00000
420 6.0258 0.00000
421 6.0494 0.00000
422 6.0589 0.00000
423 6.1040 0.00000
424 6.2099 0.00000
425 6.3111 0.00000
426 6.3792 0.00000
427 6.4179 0.00000
428 6.4547 0.00000
429 6.4764 0.00000
430 6.4864 0.00000
431 6.5264 0.00000
432 6.5775 0.00000
433 6.6099 0.00000
434 6.6525 0.00000
435 6.6745 0.00000
436 6.6851 0.00000
437 6.7712 0.00000
438 6.8559 0.00000
439 6.9332 0.00000
440 6.9412 0.00000
441 7.0123 0.00000
442 7.0488 0.00000
443 7.3793 0.00000
444 7.5014 0.00000
445 7.5931 0.00000
446 7.6521 0.00000
447 7.8500 0.00000
448 7.9623 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
-6.688 0.000 0.000 -0.012 -0.000 -6.785 0.000 0.000
0.000 -6.569 -0.001 0.000 -0.011 0.000 -6.669 -0.001
0.000 -0.001 -6.562 0.001 -0.000 0.000 -0.001 -6.662
-0.012 0.000 0.001 -6.571 0.000 -0.012 0.000 0.001
-0.000 -0.011 -0.000 0.000 -6.688 -0.000 -0.010 -0.000
-6.785 0.000 0.000 -0.012 -0.000 -6.866 0.000 0.000
0.000 -6.669 -0.001 0.000 -0.010 0.000 -6.754 -0.001
0.000 -0.001 -6.662 0.001 -0.000 0.000 -0.001 -6.747
-0.012 0.000 0.001 -6.671 0.000 -0.012 0.000 0.001
-0.000 -0.010 -0.000 0.000 -6.785 -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
-6.688 0.000 0.000 -0.012 -0.000 -6.785 0.000 0.000
0.000 -6.569 -0.001 0.000 -0.011 0.000 -6.669 -0.001
0.000 -0.001 -6.562 0.001 -0.000 0.000 -0.001 -6.662
-0.012 0.000 0.001 -6.571 0.000 -0.012 0.000 0.001
-0.000 -0.011 -0.000 0.000 -6.688 -0.000 -0.010 -0.000
-6.785 0.000 0.000 -0.012 -0.000 -6.866 0.000 0.000
0.000 -6.669 -0.001 0.000 -0.010 0.000 -6.754 -0.001
0.000 -0.001 -6.662 0.001 -0.000 0.000 -0.001 -6.747
-0.012 0.000 0.001 -6.671 0.000 -0.012 0.000 0.001
-0.000 -0.010 -0.000 0.000 -6.785 -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 -0.002 0.004 -0.231 -0.003 -2.111 0.001 -0.003 0.050 0.002 0.001 -0.000 0.000 0.000 -0.051 0.000
-0.002 4.049 -0.012 0.002 -0.222 0.001 -2.233 0.006 -0.000 0.053 -0.008 0.002 -0.265 -0.001 -0.000 0.015
0.004 -0.012 4.329 0.012 -0.013 -0.003 0.006 -2.751 -0.007 0.009 0.859 -0.142 0.001 -0.325 0.000 0.000
-0.231 0.002 0.012 4.016 0.001 0.058 -0.000 -0.007 -2.215 -0.000 0.005 -0.001 0.000 -0.001 -0.265 -0.000
-0.003 -0.222 -0.013 0.001 3.147 0.002 0.045 0.009 -0.000 -2.115 -0.004 0.000 -0.050 0.001 0.000 0.003
-2.111 0.001 -0.003 0.058 0.002 2.710 -0.001 0.002 0.072 -0.001 -0.002 0.000 -0.001 -0.000 0.051 0.000
0.001 -2.233 0.006 -0.000 0.045 -0.001 2.249 -0.001 -0.002 0.074 0.006 -0.001 0.251 0.002 0.000 -0.017
-0.003 0.006 -2.751 -0.007 0.009 0.002 -0.001 2.947 0.003 -0.006 -0.747 0.099 -0.000 0.379 -0.000 0.000
0.050 -0.000 -0.007 -2.215 -0.000 0.072 -0.002 0.003 2.242 -0.001 -0.004 0.001 -0.000 -0.000 0.251 0.000
0.002 0.053 0.009 -0.000 -2.115 -0.001 0.074 -0.006 -0.001 2.715 0.004 0.000 0.049 -0.001 -0.000 -0.003
0.001 -0.008 0.859 0.005 -0.004 -0.002 0.006 -0.747 -0.004 0.004 2.316 -0.469 0.001 0.188 -0.001 -0.000
-0.000 0.002 -0.142 -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 -0.265 0.001 0.000 -0.050 -0.001 0.251 -0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
0.000 -0.001 -0.325 -0.001 0.001 -0.000 0.002 0.379 -0.000 -0.001 0.188 -0.068 0.000 0.154 -0.000 -0.000
-0.051 -0.000 0.000 -0.265 0.000 0.051 0.000 -0.000 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) -37.72325
E6 (eV) : -19.9458
E8 (eV) : -17.7775
% E8 : 47.13
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 388880.98682388301.28623************ -408.00349 -170.48297 46.61715
Hartree399116.15629398643.59491************ -271.58037 -168.01768 59.03625
E(xc) -2990.94303 -2991.24072 -3010.16430 -0.51311 -0.07764 -0.07344
Local ************************806200.22524 655.84549 334.02794 -108.50746
n-local 307.80033 307.05711 242.97905 0.42398 1.66179 0.09556
augment 3336.15568 3336.52644 3450.97151 0.71116 -0.34162 -0.37588
Kinetic 9859.33374 9854.04572 10173.38505 22.53311 2.75609 2.36896
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69645 -39.63626 -26.71048 0.02260 0.02299 -0.01979
-------------------------------------------------------------------------------------
Total -66.10565 -66.76381 3.63775 -0.56062 -0.45111 -0.85865
in kB -34.24649 -34.58746 1.88456 -0.29043 -0.23370 -0.44483
external pressure = -22.32 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
-----------------------------------------------------------------------------------------------
-.842E+00 -.106E+00 0.287E+04 0.824E+00 0.132E+00 -.287E+04 0.185E-01 -.292E-01 -.102E+01 0.108E-02 0.148E-02 0.381E-01
0.212E+00 -.118E+01 0.287E+04 -.203E+00 0.117E+01 -.287E+04 -.973E-02 0.111E-01 -.101E+01 0.145E-02 0.340E-03 0.384E-01
-.215E+00 -.999E+00 0.287E+04 0.234E+00 0.101E+01 -.287E+04 -.175E-01 -.116E-01 -.103E+01 0.110E-02 0.119E-02 0.378E-01
0.973E+00 -.226E+01 0.287E+04 -.968E+00 0.225E+01 -.287E+04 -.568E-02 0.935E-03 -.103E+01 0.398E-03 0.421E-03 0.383E-01
0.787E+00 0.182E+01 0.287E+04 -.794E+00 -.180E+01 -.287E+04 0.912E-02 -.230E-01 -.104E+01 -.497E-04 0.111E-02 0.379E-01
0.344E+00 0.118E+01 0.286E+04 -.338E+00 -.117E+01 -.286E+04 -.637E-02 -.121E-01 -.108E+01 0.162E-03 -.679E-03 0.381E-01
-.109E+01 0.247E+01 0.287E+04 0.109E+01 -.243E+01 -.287E+04 0.238E-02 -.332E-01 -.106E+01 0.772E-03 0.463E-03 0.375E-01
0.143E+01 0.770E+00 0.287E+04 -.142E+01 -.767E+00 -.287E+04 -.777E-02 -.171E-02 -.107E+01 0.862E-03 -.101E-02 0.381E-01
0.484E-01 -.221E+01 0.287E+04 -.461E-01 0.221E+01 -.286E+04 0.443E-03 -.109E-02 -.103E+01 -.107E-02 -.433E-03 0.386E-01
0.181E+00 -.132E+01 0.287E+04 -.203E+00 0.134E+01 -.287E+04 0.251E-01 -.207E-01 -.101E+01 -.129E-02 0.129E-02 0.381E-01
-.134E+01 -.103E+01 0.287E+04 0.132E+01 0.102E+01 -.287E+04 0.205E-01 0.580E-02 -.999E+00 -.771E-03 -.582E-03 0.388E-01
0.732E+00 -.193E+01 0.288E+04 -.726E+00 0.195E+01 -.288E+04 -.320E-02 -.187E-01 -.103E+01 -.886E-03 0.859E-03 0.381E-01
-.145E+01 0.164E+01 0.287E+04 0.146E+01 -.165E+01 -.287E+04 0.155E-03 0.371E-02 -.106E+01 -.932E-03 -.145E-02 0.381E-01
-.659E+00 0.184E+01 0.288E+04 0.673E+00 -.181E+01 -.287E+04 -.113E-01 -.263E-01 -.104E+01 -.425E-03 -.882E-03 0.377E-01
-.352E+00 0.132E+01 0.287E+04 0.356E+00 -.133E+01 -.287E+04 -.405E-02 0.935E-02 -.988E+00 -.944E-04 -.183E-02 0.387E-01
0.108E+01 0.115E+01 0.288E+04 -.108E+01 -.113E+01 -.288E+04 0.679E-02 -.190E-01 -.102E+01 -.303E-03 -.308E-03 0.380E-01
0.163E+00 -.229E+01 0.106E+04 -.167E+00 0.230E+01 -.106E+04 0.710E-02 -.115E-01 -.373E+00 -.150E-03 0.890E-03 0.136E+00
-.246E+01 0.372E+00 0.107E+04 0.246E+01 -.344E+00 -.107E+04 -.136E-02 -.283E-01 -.422E+00 0.102E-02 0.130E-02 0.136E+00
-.303E+01 -.317E+01 0.107E+04 0.304E+01 0.318E+01 -.107E+04 -.616E-02 -.166E-01 -.390E+00 0.151E-02 0.143E-02 0.136E+00
0.394E+01 0.752E+00 0.107E+04 -.392E+01 -.717E+00 -.107E+04 -.103E-01 -.362E-01 -.340E+00 -.323E-05 0.844E-03 0.137E+00
-.268E+00 0.133E+01 0.106E+04 0.272E+00 -.133E+01 -.106E+04 -.897E-03 0.685E-02 -.393E+00 0.283E-03 -.512E-03 0.136E+00
0.352E+01 0.455E+01 0.106E+04 -.345E+01 -.453E+01 -.106E+04 -.666E-01 -.131E-01 -.425E+00 0.444E-03 -.871E-03 0.137E+00
0.345E+00 -.242E+01 0.106E+04 -.325E+00 0.244E+01 -.106E+04 -.219E-01 -.905E-02 -.362E+00 0.125E-02 -.147E-03 0.136E+00
0.806E+00 0.282E+01 0.106E+04 -.750E+00 -.280E+01 -.106E+04 -.558E-01 -.210E-01 -.464E+00 0.798E-03 0.629E-04 0.137E+00
-.389E+01 0.414E+00 0.108E+04 0.387E+01 -.374E+00 -.108E+04 0.216E-01 -.419E-01 -.397E+00 0.354E-04 0.455E-03 0.136E+00
-.217E+00 -.618E+01 0.107E+04 0.217E+00 0.616E+01 -.107E+04 -.281E-02 0.126E-01 -.370E+00 -.490E-03 0.854E-03 0.137E+00
0.234E+01 0.813E+00 0.108E+04 -.235E+01 -.810E+00 -.108E+04 0.190E-03 -.491E-02 -.325E+00 -.104E-02 0.792E-04 0.137E+00
0.298E+01 -.538E+01 0.107E+04 -.299E+01 0.537E+01 -.107E+04 0.108E-01 0.114E-01 -.359E+00 -.859E-03 0.217E-03 0.137E+00
-.330E+01 0.443E+01 0.106E+04 0.327E+01 -.443E+01 -.106E+04 0.244E-01 -.354E-02 -.415E+00 0.696E-04 -.793E-03 0.137E+00
-.204E+00 0.796E+00 0.106E+04 0.186E+00 -.815E+00 -.106E+04 0.198E-01 0.204E-01 -.426E+00 -.123E-02 -.119E-02 0.137E+00
-.571E+00 0.627E+01 0.107E+04 0.538E+00 -.628E+01 -.107E+04 0.317E-01 0.513E-02 -.414E+00 -.131E-02 -.166E-02 0.137E+00
0.231E+00 -.298E+01 0.105E+04 -.233E+00 0.289E+01 -.105E+04 0.193E-03 0.923E-01 -.509E+00 -.297E-03 -.889E-03 0.137E+00
0.109E+02 0.182E+02 -.745E+03 -.109E+02 -.182E+02 0.745E+03 -.456E-01 0.673E-03 0.268E+00 -.119E-02 -.777E-04 0.140E+00
0.161E+02 -.569E+01 -.737E+03 -.161E+02 0.569E+01 0.736E+03 0.155E-01 -.188E-02 0.361E+00 -.301E-03 0.391E-03 0.142E+00
0.103E+02 0.957E+01 -.771E+03 -.103E+02 -.956E+01 0.770E+03 0.280E-01 -.569E-02 0.362E+00 0.577E-03 0.695E-03 0.141E+00
0.188E+01 -.394E+01 -.767E+03 -.191E+01 0.392E+01 0.767E+03 0.239E-01 0.238E-01 0.415E+00 0.110E-02 0.345E-03 0.140E+00
0.237E+01 0.149E+02 -.781E+03 -.235E+01 -.149E+02 0.781E+03 -.229E-01 0.182E-01 0.369E+00 -.204E-03 -.106E-02 0.139E+00
-.486E+01 -.567E+01 -.783E+03 0.486E+01 0.567E+01 0.783E+03 -.222E-02 0.937E-03 0.408E+00 0.128E-02 0.692E-03 0.139E+00
0.287E+01 0.591E+01 -.784E+03 -.287E+01 -.594E+01 0.784E+03 0.481E-02 0.386E-01 0.382E+00 0.768E-03 0.437E-03 0.139E+00
0.684E+01 -.612E+01 -.777E+03 -.683E+01 0.618E+01 0.776E+03 -.137E-01 -.602E-01 0.399E+00 0.234E-03 -.876E-04 0.140E+00
-.174E+02 -.781E+01 -.744E+03 0.174E+02 0.779E+01 0.743E+03 0.961E-02 0.261E-01 0.331E+00 0.140E-02 0.418E-03 0.140E+00
-.953E+01 0.158E+02 -.742E+03 0.960E+01 -.158E+02 0.742E+03 -.727E-01 -.992E-04 0.362E+00 -.397E-03 -.122E-02 0.140E+00
-.114E+01 -.940E+01 -.718E+03 0.115E+01 0.943E+01 0.718E+03 -.124E-01 -.567E-02 0.229E+00 -.219E-02 0.489E-03 0.141E+00
-.108E+02 0.662E+01 -.772E+03 0.109E+02 -.672E+01 0.771E+03 -.895E-03 0.806E-01 0.409E+00 0.103E-02 -.199E-03 0.140E+00
-.635E+01 -.171E+02 -.753E+03 0.634E+01 0.172E+02 0.752E+03 0.944E-02 -.866E-01 0.463E+00 -.173E-03 0.792E-03 0.139E+00
-.132E+01 -.193E+01 -.789E+03 0.129E+01 0.193E+01 0.789E+03 0.202E-01 0.690E-02 0.370E+00 -.289E-03 0.137E-03 0.140E+00
0.470E+01 -.200E+02 -.774E+03 -.471E+01 0.200E+02 0.774E+03 0.402E-02 0.808E-01 0.243E+00 -.133E-02 -.434E-03 0.140E+00
-.387E+01 0.685E+01 -.786E+03 0.388E+01 -.684E+01 0.786E+03 -.110E-01 -.791E-04 0.376E+00 -.272E-03 -.125E-02 0.140E+00
0.126E+02 0.597E+02 -.241E+04 -.128E+02 -.605E+02 0.241E+04 0.252E+00 0.754E+00 0.202E+01 -.200E-02 -.485E-03 0.460E-01
0.266E+02 0.605E+02 -.261E+04 -.266E+02 -.608E+02 0.261E+04 -.113E-01 0.185E+00 0.986E+00 0.750E-04 0.288E-04 0.434E-01
0.703E+02 0.540E+02 -.251E+04 -.708E+02 -.548E+02 0.251E+04 0.469E+00 0.813E+00 0.220E+01 -.516E-03 0.101E-02 0.453E-01
-.138E+02 0.656E+02 -.259E+04 0.138E+02 -.657E+02 0.259E+04 -.288E-01 0.742E-01 0.924E+00 0.226E-03 -.151E-02 0.436E-01
0.229E+02 -.828E+02 -.246E+04 -.226E+02 0.837E+02 0.246E+04 -.320E+00 -.828E+00 0.219E+01 -.232E-02 0.241E-03 0.450E-01
0.108E+02 -.243E+02 -.263E+04 -.108E+02 0.244E+02 0.263E+04 0.604E-01 -.625E-01 0.882E+00 -.237E-03 -.759E-03 0.433E-01
0.515E+02 -.271E+02 -.257E+04 -.519E+02 0.274E+02 0.257E+04 0.373E+00 -.232E+00 0.118E+01 0.799E-03 0.140E-03 0.457E-01
0.831E+01 0.870E+01 -.264E+04 -.833E+01 -.866E+01 0.264E+04 0.149E-01 -.437E-01 0.978E+00 0.101E-02 -.400E-03 0.436E-01
0.133E+02 0.178E+02 -.264E+04 -.133E+02 -.179E+02 0.264E+04 0.392E-01 0.109E+00 0.973E+00 -.249E-03 0.117E-02 0.438E-01
-.636E+00 0.122E+02 -.262E+04 0.558E+00 -.122E+02 0.262E+04 0.938E-01 0.306E-02 0.975E+00 0.115E-02 0.135E-03 0.441E-01
-.267E+02 0.184E+02 -.263E+04 0.266E+02 -.184E+02 0.263E+04 0.262E-01 0.514E-01 0.942E+00 -.405E-04 -.495E-03 0.437E-01
-.789E+02 0.240E+02 -.252E+04 0.792E+02 -.242E+02 0.252E+04 -.304E+00 0.202E+00 0.719E+00 0.136E-02 -.125E-02 0.454E-01
-.129E+02 -.227E+02 -.264E+04 0.130E+02 0.227E+02 0.263E+04 -.310E-01 -.225E-01 0.930E+00 0.114E-02 0.887E-03 0.441E-01
-.435E+02 -.829E+02 -.246E+04 0.440E+02 0.832E+02 0.246E+04 -.413E+00 -.309E+00 0.428E-01 -.701E-03 0.469E-03 0.478E-01
-.586E+01 -.518E+02 -.262E+04 0.591E+01 0.519E+02 0.262E+04 -.469E-01 -.985E-01 0.902E+00 -.191E-02 0.495E-03 0.438E-01
-.361E+02 -.283E+02 -.261E+04 0.361E+02 0.284E+02 0.261E+04 -.269E-01 -.211E-01 0.913E+00 0.233E-02 0.326E-03 0.443E-01
-.542E+02 0.633E+02 -.281E+03 0.574E+02 -.684E+02 0.281E+03 -.373E+01 0.595E+01 -.100E+01 -.856E-04 0.752E-04 -.367E-02
-.521E+02 -.550E+02 -.271E+03 0.552E+02 0.584E+02 0.267E+03 -.349E+01 -.376E+01 0.374E+01 -.100E-03 0.150E-04 -.294E-02
-.352E+02 0.296E+02 -.319E+03 0.423E+02 -.332E+02 0.322E+03 -.697E+01 0.351E+01 -.286E+01 -.409E-03 0.214E-03 -.391E-02
0.210E+02 -.918E+02 -.332E+03 -.215E+02 0.998E+02 0.335E+03 0.436E+00 -.787E+01 -.280E+01 -.456E-04 -.320E-03 -.396E-02
-.226E+02 -.866E+02 -.173E+04 -.116E+02 0.956E+02 0.174E+04 0.354E+02 -.956E+01 -.116E+02 -.607E-03 -.153E-03 -.220E-01
0.162E+03 -.626E+01 -.182E+04 -.193E+03 -.159E+02 0.180E+04 0.315E+02 0.222E+02 0.229E+02 -.296E-03 0.620E-03 -.231E-01
-.193E+03 0.274E+03 -.157E+04 0.214E+03 -.315E+03 0.156E+04 -.210E+02 0.416E+02 0.131E+02 -.193E-03 0.413E-03 -.232E-01
0.266E+03 0.321E+01 -.161E+04 -.315E+03 -.443E+01 0.162E+04 0.490E+02 0.149E+01 -.135E+01 0.136E-03 0.295E-03 -.238E-01
-.169E+03 -.181E+03 -.168E+04 0.172E+03 0.186E+03 0.168E+04 -.368E+01 -.561E+01 -.450E+01 -.208E-03 0.110E-03 -.234E-01
-----------------------------------------------------------------------------------------------
-.775E+02 -.484E+02 -.218E+02 0.199E-12 0.313E-12 0.305E-10 0.775E+02 0.484E+02 0.162E+02 -.163E-02 0.139E-02 0.562E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00217 6.36572 0.01870 0.001323 -0.001469 -0.011650
9.61879 8.76627 0.01634 0.001496 -0.001614 -0.007413
8.23228 6.36660 0.01695 0.002000 -0.000325 -0.009811
6.84442 8.76674 0.02496 -0.000082 -0.002312 -0.008326
12.38766 3.96436 0.01979 0.001843 -0.000512 -0.010712
11.00383 1.56216 0.03057 0.000364 -0.000474 -0.002577
9.61782 3.96409 0.02042 0.002166 -0.001590 -0.011057
2.68864 1.56560 0.02138 0.002687 0.000724 -0.004989
15.16046 8.76611 0.03050 0.001650 -0.000809 -0.007818
13.77235 6.36729 0.01604 0.001947 -0.001377 -0.005620
12.38759 8.76566 0.02317 0.002730 -0.001970 -0.004300
5.45918 6.36631 0.01487 0.002031 0.001453 -0.010484
8.23109 1.56245 0.02595 0.001903 -0.002159 -0.006755
6.84661 3.96357 0.01855 0.001915 -0.001533 -0.016963
5.46008 1.56296 0.02475 0.000218 -0.000991 -0.007770
4.07339 3.96413 0.01435 0.000112 -0.001300 -0.011519
12.38814 7.16088 2.31662 0.002823 0.000866 -0.005782
11.00404 4.75753 2.31423 0.004372 0.001387 -0.016126
9.61889 7.16367 2.31209 0.005790 0.001585 -0.020427
13.77448 4.76021 2.30711 0.003515 -0.000049 -0.009245
11.00388 9.56119 2.32262 0.002589 0.002828 -0.008331
4.07747 2.36223 2.31786 0.004237 0.003066 0.000178
8.23417 9.56613 2.31262 -0.001197 0.010120 -0.016338
12.39243 2.35903 2.32235 0.001174 -0.001648 -0.013027
8.23154 4.76013 2.30918 -0.002557 -0.001471 -0.025076
6.84378 7.16092 2.31209 -0.002864 -0.001870 -0.020319
5.45852 4.75937 2.30470 -0.005253 -0.001852 -0.019267
15.16026 7.15912 2.31580 -0.000388 0.000418 -0.007348
9.61847 2.35660 2.32090 -0.002334 -0.000269 -0.011281
13.77381 9.56059 2.32572 0.000476 0.000062 -0.005919
6.84613 2.35945 2.31988 -0.002524 -0.002538 -0.017122
16.54712 9.55553 2.33338 -0.002055 0.002607 -0.008228
5.46075 3.15220 4.56975 -0.009986 -0.007849 -0.026079
4.06874 5.55351 4.55320 -0.007359 -0.001081 -0.012337
2.68431 3.15282 4.57340 -0.002772 -0.001702 -0.017954
12.38448 5.55128 4.56659 0.001534 0.002124 -0.010806
6.84651 0.75644 4.58520 -0.002925 -0.006750 -0.012241
11.00256 7.95768 4.57829 0.003141 0.000521 -0.011607
4.07307 0.75866 4.58022 0.002317 0.006887 -0.012942
13.77382 7.96200 4.57588 0.001553 0.002481 -0.006255
9.62247 5.55310 4.55970 0.008904 0.007988 -0.055610
8.23798 3.15156 4.56719 0.000960 -0.008836 -0.044042
6.84454 5.55487 4.55117 -0.008937 0.015566 -0.044508
11.00600 3.14671 4.57539 0.018486 -0.011994 -0.039330
8.23112 7.97470 4.55542 -0.001221 0.028129 -0.048389
1.30009 0.75538 4.58429 -0.002117 0.005836 -0.008624
5.45946 7.95157 4.58723 -0.002478 0.007287 -0.016295
9.61810 0.75302 4.58890 0.002163 0.000045 -0.012090
6.84270 3.93753 6.82871 -0.016395 -0.000124 -0.076584
5.45622 1.54390 6.88277 -0.009058 -0.020260 -0.005250
4.05386 3.93943 6.83815 -0.020764 0.000976 -0.002282
8.23133 1.54822 6.88508 0.003907 -0.004850 -0.020490
5.45380 6.35139 6.84193 -0.016563 0.011834 -0.011335
15.15386 8.75424 6.89004 -0.003880 0.003992 -0.009457
13.75347 6.35935 6.84121 -0.004833 -0.001023 -0.000129
12.38432 8.75619 6.88420 -0.002068 -0.004175 -0.007212
2.68040 1.54558 6.88206 -0.001139 -0.000806 -0.009861
12.37927 3.95037 6.87482 0.017214 -0.000227 -0.009945
10.99901 1.54882 6.88864 0.008925 -0.004879 -0.012243
9.62917 3.94597 6.85323 0.011798 0.008571 -0.051289
9.61637 8.75764 6.87716 0.009712 0.023948 -0.013515
8.24738 6.38302 6.79911 0.031204 0.003433 -0.022194
6.84619 8.75695 6.88187 -0.004679 0.016939 -0.013576
11.00066 6.35381 6.87340 0.016451 0.008433 -0.007970
8.23849 4.03661 9.45914 -0.615537 0.874105 -0.810337
8.24943 5.47165 8.70129 -0.366189 -0.306545 0.376282
5.55087 4.88273 9.58374 0.184608 -0.015823 0.144112
4.69747 6.18169 9.57330 -0.078159 0.148020 0.170534
7.68452 4.88163 9.32296 1.148112 -0.525674 -0.139419
4.72341 5.27007 9.23771 -0.115143 0.017205 -0.057926
8.48303 3.20423 11.08149 0.499554 -0.075041 0.378449
6.40852 4.39404 11.56494 -0.076404 0.276029 0.598095
7.86178 4.44521 11.54451 -0.632047 -0.469692 0.334070
-----------------------------------------------------------------------------------
total drift: -0.000310 -0.000085 0.012599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7406073421 eV
energy without entropy= -454.7391179518 energy(sigma->0) = -454.74011088
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.203 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 7.792
9 0.376 0.215 7.202 7.792
10 0.375 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 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.199 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.366 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.838
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.199 7.839
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.836
30 0.366 0.273 7.197 7.836
31 0.366 0.274 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.193 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.194 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.274 7.199 7.840
42 0.366 0.275 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.839
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.198 7.836
49 0.368 0.215 7.218 7.801
50 0.375 0.213 7.205 7.793
51 0.367 0.213 7.210 7.790
52 0.375 0.214 7.203 7.793
53 0.364 0.216 7.209 7.789
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 0.377 0.218 7.213 7.808
61 0.376 0.216 7.201 7.793
62 0.386 0.230 7.222 7.838
63 0.375 0.214 7.204 7.793
64 0.375 0.216 7.203 7.794
65 1.114 0.630 0.340 2.084
66 1.125 0.644 0.318 2.087
67 1.163 0.645 0.353 2.162
68 1.182 0.633 0.355 2.170
69 0.150 0.633 0.000 0.784
70 0.147 0.640 0.000 0.787
71 0.154 0.626 0.000 0.780
72 0.154 0.625 0.000 0.780
73 0.523 0.693 0.107 1.323
--------------------------------------------------
tot 29.41 21.40 462.35 513.16
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): 5534.199
User time (sec): 4457.404
System time (sec): 1076.795
Elapsed time (sec): 5543.162
Maximum memory used (kb): 213316.
Average memory used (kb): N/A
Minor page faults: 258027
Major page faults: 9
Voluntary context switches: 3121