iterations/neb1_max2_image01_iter33_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 04:16:23
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 18 2.80
17 2.80
2 0.411 0.913 0.000- 15 2.77 11 2.77 1 2.77 3 2.77 8 2.77 4 2.77 19 2.80 23 2.80
21 2.81
3 0.411 0.663 0.000- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.79 20 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.000- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.77 12 2.78 25 2.79 27 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 28 2.77 30 2.77 18 2.77
20 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 29 2.77 25 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.079- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.77 25 2.78
18 2.78 1 2.79 2 2.80 3 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.80 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.247 0.080- 27 2.76 31 2.76 35 2.76 39 2.77 33 2.77 20 2.77 24 2.77 23 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.77 39 2.78 46 2.78
26 2.78 8 2.79 2 2.80 4 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 18 2.77 22 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 42 2.77 27 2.77 18 2.77 29 2.77 26 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.245 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 25 2.77 19 2.77
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 47 2.77 17 2.77 40 2.77 26 2.77 27 2.77 30 2.77
32 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 31 2.77 18 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 17 2.77 48 2.77 31 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 33 2.77 30 2.77 21 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 46 2.77 26 2.77 29 2.77 28 2.77 30 2.77 23 2.77
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.76 22 2.77 42 2.77 43 2.77 37 2.77 31 2.77 34 2.77 39 2.77
35 2.78 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 39 2.77 34 2.77 24 2.77 44 2.77 46 2.77 36 2.77 33 2.78
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 44 2.77 35 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 38 2.77 30 2.77 39 2.77 42 2.77 21 2.77 48 2.77
31 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 41 2.77 40 2.77 45 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 21 2.77 46 2.77 38 2.77 33 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 17 2.77 37 2.77 28 2.77 47 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 19 2.76 36 2.76 25 2.76 38 2.77 43 2.77 42 2.78
44 2.78 60 2.79 45 2.79 64 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.75 48 2.77 33 2.77 37 2.77 25 2.77 44 2.77 41 2.78
43 2.78 49 2.79 60 2.79 52 2.82
43 0.329 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 42 2.78 47 2.78 34 2.78
45 2.78 53 2.79 62 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.75 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 18 2.77
42 2.77 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 62 2.75 46 2.76 19 2.76 39 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.76 45 2.76 32 2.77 24 2.77 35 2.77 39 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.80
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.77 28 2.77 45 2.77 46 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 44 2.77 42 2.77 32 2.77 47 2.77 40 2.77 30 2.77 46 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.412 0.235- 66 2.72 33 2.76 52 2.78 50 2.78 42 2.79 53 2.79 51 2.79 60 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.160 0.413 0.236- 58 2.76 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 54 2.76 63 2.76 34 2.78 68 2.78 43 2.79 49 2.79 55 2.79
51 2.79 62 2.80
54 0.911 0.912 0.237- 53 2.76 52 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.77 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.78 41 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.22 61 2.73 64 2.75 45 2.75 63 2.76 41 2.76 43 2.79 53 2.80
60 2.81 49 2.82
63 0.162 0.913 0.237- 62 2.76 57 2.76 53 2.76 59 2.77 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.82
65 0.537 0.410 0.319- 69 0.99 66 1.54
66 0.452 0.561 0.302- 69 1.01 65 1.54 62 2.22 49 2.72
67 0.250 0.505 0.327- 70 0.98 68 1.54
68 0.104 0.635 0.326- 70 0.98 67 1.54 53 2.78
69 0.439 0.483 0.314- 65 0.99 66 1.01
70 0.152 0.534 0.322- 68 0.98 67 0.98
71 0.597 0.380 0.384-
72 0.339 0.510 0.398-
73 0.478 0.406 0.412-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660970810 0.663066300 0.000590570
0.411132370 0.913027650 0.000466220
0.411063590 0.663112700 0.000439080
0.160862110 0.913139970 0.000659260
0.911074760 0.412865310 0.000625080
0.911318300 0.162700330 0.000941740
0.661227390 0.412836120 0.000583150
0.161162520 0.163155840 0.000781680
0.910962050 0.913022680 0.000824860
0.910694270 0.663151510 0.000487400
0.661012640 0.912860580 0.000715700
0.160863650 0.663093640 0.000367300
0.661203370 0.162618140 0.000816070
0.411217640 0.412766110 0.000491010
0.411145020 0.162813990 0.000942990
0.161087530 0.412827030 0.000588480
0.744593380 0.745919570 0.079744310
0.745005630 0.495717540 0.079524060
0.494649580 0.746311650 0.079473000
0.994735510 0.495940720 0.079496110
0.494759160 0.995925510 0.079906160
0.245116420 0.246514340 0.080133370
0.244642110 0.996696340 0.079529120
0.995326950 0.246038070 0.079934950
0.494802950 0.495865920 0.079260620
0.244502500 0.746079120 0.079279830
0.244762100 0.495844830 0.079323800
0.994568840 0.745810480 0.079513400
0.744920790 0.245657150 0.079725560
0.744511230 0.995918640 0.079962020
0.494635670 0.246054660 0.079867380
0.994815820 0.995806650 0.080050550
0.328771780 0.329369040 0.157913120
0.077941340 0.578836500 0.156742450
0.078647730 0.328996540 0.157785330
0.828174160 0.578504020 0.157219850
0.578064350 0.079096640 0.157835870
0.578017240 0.829283130 0.157547720
0.327995310 0.079542820 0.157730340
0.827898290 0.829606690 0.157408430
0.578878720 0.578939250 0.156751440
0.578853570 0.328632070 0.157025750
0.328543840 0.579221530 0.156362860
0.829484700 0.327889180 0.157212560
0.327054100 0.831109080 0.156627750
0.078139910 0.079404170 0.157750980
0.077940350 0.829522370 0.157260380
0.828301810 0.079035540 0.157785620
0.411599590 0.412005390 0.235434650
0.411696210 0.161200800 0.237092670
0.159637080 0.412764360 0.236303460
0.662034970 0.161728400 0.236796930
0.160783790 0.664045650 0.234573980
0.911125240 0.912467040 0.236989240
0.909702310 0.663229760 0.235614950
0.661261820 0.912482100 0.236959040
0.161405860 0.161808890 0.237049430
0.911153460 0.412139050 0.236643940
0.911680670 0.161886960 0.237031210
0.664030010 0.411865390 0.235270340
0.411363160 0.912905430 0.236685820
0.411915720 0.666130470 0.234085770
0.161512060 0.912865040 0.236680650
0.661591280 0.662560990 0.236557220
0.536801320 0.410189290 0.319468180
0.452285210 0.560656140 0.301840900
0.250472400 0.505107710 0.327044040
0.103995740 0.635294280 0.325902730
0.438680090 0.483057910 0.313913970
0.151868790 0.533980330 0.321984940
0.596972310 0.379984130 0.384370930
0.338829730 0.510172820 0.397689160
0.477711430 0.405643460 0.411791970
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66097081 0.66306630 0.00059057
0.41113237 0.91302765 0.00046622
0.41106359 0.66311270 0.00043908
0.16086211 0.91313997 0.00065926
0.91107476 0.41286531 0.00062508
0.91131830 0.16270033 0.00094174
0.66122739 0.41283612 0.00058315
0.16116252 0.16315584 0.00078168
0.91096205 0.91302268 0.00082486
0.91069427 0.66315151 0.00048740
0.66101264 0.91286058 0.00071570
0.16086365 0.66309364 0.00036730
0.66120337 0.16261814 0.00081607
0.41121764 0.41276611 0.00049101
0.41114502 0.16281399 0.00094299
0.16108753 0.41282703 0.00058848
0.74459338 0.74591957 0.07974431
0.74500563 0.49571754 0.07952406
0.49464958 0.74631165 0.07947300
0.99473551 0.49594072 0.07949611
0.49475916 0.99592551 0.07990616
0.24511642 0.24651434 0.08013337
0.24464211 0.99669634 0.07952912
0.99532695 0.24603807 0.07993495
0.49480295 0.49586592 0.07926062
0.24450250 0.74607912 0.07927983
0.24476210 0.49584483 0.07932380
0.99456884 0.74581048 0.07951340
0.74492079 0.24565715 0.07972556
0.74451123 0.99591864 0.07996202
0.49463567 0.24605466 0.07986738
0.99481582 0.99580665 0.08005055
0.32877178 0.32936904 0.15791312
0.07794134 0.57883650 0.15674245
0.07864773 0.32899654 0.15778533
0.82817416 0.57850402 0.15721985
0.57806435 0.07909664 0.15783587
0.57801724 0.82928313 0.15754772
0.32799531 0.07954282 0.15773034
0.82789829 0.82960669 0.15740843
0.57887872 0.57893925 0.15675144
0.57885357 0.32863207 0.15702575
0.32854384 0.57922153 0.15636286
0.82948470 0.32788918 0.15721256
0.32705410 0.83110908 0.15662775
0.07813991 0.07940417 0.15775098
0.07794035 0.82952237 0.15726038
0.82830181 0.07903554 0.15778562
0.41159959 0.41200539 0.23543465
0.41169621 0.16120080 0.23709267
0.15963708 0.41276436 0.23630346
0.66203497 0.16172840 0.23679693
0.16078379 0.66404565 0.23457398
0.91112524 0.91246704 0.23698924
0.90970231 0.66322976 0.23561495
0.66126182 0.91248210 0.23695904
0.16140586 0.16180889 0.23704943
0.91115346 0.41213905 0.23664394
0.91168067 0.16188696 0.23703121
0.66403001 0.41186539 0.23527034
0.41136316 0.91290543 0.23668582
0.41191572 0.66613047 0.23408577
0.16151206 0.91286504 0.23668065
0.66159128 0.66256099 0.23655722
0.53680132 0.41018929 0.31946818
0.45228521 0.56065614 0.30184090
0.25047240 0.50510771 0.32704404
0.10399574 0.63529428 0.32590273
0.43868009 0.48305791 0.31391397
0.15186879 0.53398033 0.32198494
0.59697231 0.37998413 0.38437093
0.33882973 0.51017282 0.39768916
0.47771143 0.40564346 0.41179197
position of ions in cartesian coordinates (Angst):
11.00379116 6.36645528 0.01715748
9.61950564 8.76646831 0.01354482
8.23335222 6.36690079 0.01275633
6.84540714 8.76754675 0.01915309
12.38969193 3.96414134 0.01816008
11.00561515 1.56217316 0.02735982
9.61949752 3.96386107 0.01694191
2.69123874 1.56654675 0.02270969
15.16103936 8.76642059 0.02396417
13.77292234 6.36727343 0.01416015
12.38897686 8.76486418 0.02079281
5.45930506 6.36671779 0.01067095
8.23216052 1.56138401 0.02370880
6.84727653 3.96318887 0.01426502
5.46087449 1.56326447 0.02739613
4.07444692 3.96377380 0.01709676
12.39019907 7.16197398 2.31676452
11.00778737 4.75965005 2.31036573
9.62127083 7.16573855 2.30888231
13.77775456 4.76179292 2.30955371
11.00620752 9.56241514 2.32146665
4.08412079 2.36691643 2.32806765
8.23745806 9.56981629 2.31051273
12.39898912 2.36234351 2.32230307
8.23463802 4.76107473 2.30271216
6.84662636 7.16350590 2.30327026
5.46234341 4.76087223 2.30454769
15.16104705 7.16092655 2.31005603
9.62064966 2.35868609 2.31621979
13.77514545 9.56234917 2.32308952
6.84796734 2.36250280 2.32034000
16.54962640 9.56127390 2.32566153
5.47090016 3.16244886 4.58775697
4.07287858 5.55771978 4.55374618
2.69573510 3.15887229 4.58404436
12.38879113 5.55452746 4.56761580
6.84740938 0.75944928 4.58551267
11.00550787 7.96239224 4.57714121
4.07739252 0.76373329 4.58244677
13.77770751 7.96549891 4.57309450
9.62729040 5.55870634 4.55400736
8.23944640 3.15537282 4.56197673
6.85341763 5.56141666 4.54271817
11.01405029 3.14823993 4.56740401
8.23322690 7.97992417 4.55041387
1.30650230 0.76240204 4.58304641
5.46253202 7.96468931 4.56879329
9.62142817 0.75886262 4.58405278
6.84729416 3.95588479 6.83994437
5.45804284 1.54777537 6.88811385
4.05801852 3.96317207 6.86518539
8.23644816 1.55284114 6.87952189
5.46369708 6.37585855 6.81493983
15.15976847 8.76108559 6.88510895
13.76235836 6.36802475 6.84518252
12.38964141 8.76123019 6.88423157
2.68646988 1.55361396 6.88685762
12.38653848 3.95716813 6.87507716
11.00512383 1.55436356 6.88632828
9.64518869 3.95454058 6.83517076
9.62138687 8.76529481 6.87629387
8.25952856 6.39587602 6.80075615
6.85108901 8.76490700 6.87614367
11.00786909 6.36160353 6.87255773
8.22532566 3.93844744 9.28132107
8.12240942 5.38316039 8.76920608
5.57700124 4.84981011 9.50141807
4.67471193 6.09980122 9.46826027
7.54140897 4.63809815 9.11995788
4.64384686 5.12703163 9.35443902
8.72499458 3.64843149 11.16690248
6.58468823 4.89844295 11.55382918
7.54500242 3.89480049 11.96354982
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4615 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4223921E+04 (-0.2538331E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14410.792304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531210
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -403204.24469509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65918347
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00126741
eigenvalues EBANDS = 2467.34485303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.92061097 eV
energy without entropy = 4223.91934356 energy(sigma->0) = 4223.92018850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4328660E+04 (-0.3924789E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14410.792304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531210
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -403204.24469509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65918347
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00207457
eigenvalues EBANDS = -1861.31634669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.73978158 eV
energy without entropy = -104.74185616 energy(sigma->0) = -104.74047311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3224565E+03 (-0.3012700E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14410.792304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531210
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -403204.24469509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65918347
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01065524
eigenvalues EBANDS = -2183.78140515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.19625938 eV
energy without entropy = -427.20691461 energy(sigma->0) = -427.19981112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.8446573E+01 (-0.8347592E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14410.792304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531210
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -403204.24469509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65918347
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01206232
eigenvalues EBANDS = -2192.22938553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.64283267 eV
energy without entropy = -435.65489499 energy(sigma->0) = -435.64685344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.3054931E+00 (-0.3046767E+00)
number of electron 674.0000009 magnetization 69.8751221
augmentation part 188.3427601 magnetization 53.5980244
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14410.792304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99733E+01 rms(broyden)= 0.99729E+01
rms(prec ) = 0.10049E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531210
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -403204.24469509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65918347
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01209120
eigenvalues EBANDS = -2192.53490746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.94832573 eV
energy without entropy = -435.96041693 energy(sigma->0) = -435.95235613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4679140E+02 (-0.1115027E+02)
number of electron 674.0000009 magnetization 67.1821534
augmentation part 199.3477863 magnetization 50.4000702
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.802673 electrons x Angstroem
Tr[quadrupol] -14397.905392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018848 eV
added-field ion interaction 11.551226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73179E+01 rms(broyden)= 0.73173E+01
rms(prec ) = 0.78510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.18465940
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402369.10133443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03864969
PAW double counting = 52093.02785950 -50384.99068424
entropy T*S EENTRO = 0.01219266
eigenvalues EBANDS = -2906.98102968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.15692077 eV
energy without entropy = -389.16911343 energy(sigma->0) = -389.16098499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11320
total energy-change (2. order) :-0.4178983E+03 (-0.4475889E+02)
number of electron 674.0000008 magnetization 65.6634211
augmentation part 181.2525498 magnetization 46.9018011
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.509623 electrons x Angstroem
Tr[quadrupol] -14404.356774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.239680 eV
added-field ion interaction -346.168103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14939E+02 rms(broyden)= 0.14939E+02
rms(prec ) = 0.20220E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6024
1.0577 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1006.24449816
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -403178.46326762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.32088946
PAW double counting = 55991.80357670 -54316.29315781
entropy T*S EENTRO = -0.00117388
eigenvalues EBANDS = -2116.31930857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -807.05517722 eV
energy without entropy = -807.05400334 energy(sigma->0) = -807.05478593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10025
total energy-change (2. order) : 0.3085456E+03 (-0.1171576E+02)
number of electron 674.0000010 magnetization 62.8161499
augmentation part 195.8568575 magnetization 50.7222684
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.442695 electrons x Angstroem
Tr[quadrupol] -14412.405519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.174557 eV
added-field ion interaction 108.033229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91613E+01 rms(broyden)= 0.91610E+01
rms(prec ) = 0.10310E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6251
1.3929 0.3234 0.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1461.51095364
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402896.48139539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.22726536
PAW double counting = 57935.02322657 -56284.00490501
entropy T*S EENTRO = -0.01302253
eigenvalues EBANDS = -2520.42445248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.50956349 eV
energy without entropy = -498.49654096 energy(sigma->0) = -498.50522265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) : 0.8046214E+02 (-0.6642911E+01)
number of electron 674.0000009 magnetization 60.2967952
augmentation part 200.6527253 magnetization 49.2252377
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.224534 electrons x Angstroem
Tr[quadrupol] -14389.383229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001475 eV
added-field ion interaction -7.920704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57162E+01 rms(broyden)= 0.57161E+01
rms(prec ) = 0.75807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
1.6880 0.6549 0.3767 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.73010209
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402264.04774964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80093865
PAW double counting = 60749.98116293 -59129.19639047
entropy T*S EENTRO = -0.02162524
eigenvalues EBANDS = -2930.94662877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.04742410 eV
energy without entropy = -418.02579886 energy(sigma->0) = -418.04021569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) : 0.1677818E+02 (-0.4241335E+01)
number of electron 674.0000009 magnetization 58.5241133
augmentation part 199.3519670 magnetization 43.7650917
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.806983 electrons x Angstroem
Tr[quadrupol] -14420.051912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.230503 eV
added-field ion interaction -99.019778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46904E+01 rms(broyden)= 0.46901E+01
rms(prec ) = 0.68473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6868
1.8188 0.5763 0.5763 0.3383 0.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1254.40199987
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -403021.04650711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57924379
PAW double counting = 61253.75133957 -59625.53929185
entropy T*S EENTRO = 0.00032580
eigenvalues EBANDS = -2075.06912534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.26924893 eV
energy without entropy = -401.26957472 energy(sigma->0) = -401.26935753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) : 0.1594367E+02 (-0.2496211E+01)
number of electron 674.0000010 magnetization 56.9297035
augmentation part 199.3633032 magnetization 40.0253303
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -1.218235 electrons x Angstroem
Tr[quadrupol] -14433.645176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043417 eV
added-field ion interaction -57.513680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43188E+01 rms(broyden)= 0.43186E+01
rms(prec ) = 0.53439E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6671
2.0956 0.6859 0.4374 0.4374 0.1257 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.09518426
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -403266.79186730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.00741500
PAW double counting = 61764.13675282 -60137.48109012
entropy T*S EENTRO = -0.02466493
eigenvalues EBANDS = -1856.92007591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.32557984 eV
energy without entropy = -385.30091490 energy(sigma->0) = -385.31735819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10007
total energy-change (2. order) : 0.1176967E+02 (-0.7960130E+00)
number of electron 674.0000010 magnetization 55.8015329
augmentation part 200.5132511 magnetization 39.2364004
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.408759 electrons x Angstroem
Tr[quadrupol] -14425.865289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004888 eV
added-field ion interaction -19.297774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28953E+01 rms(broyden)= 0.28946E+01
rms(prec ) = 0.36859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
2.0886 0.5532 0.5532 0.4375 0.4375 0.1250 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.34961954
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -403063.03451712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.40390644
PAW double counting = 62417.78359887 -60799.62706223
entropy T*S EENTRO = 0.00308697
eigenvalues EBANDS = -2077.08731044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.55591163 eV
energy without entropy = -373.55899860 energy(sigma->0) = -373.55694062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.2623205E+00 (-0.3618695E+00)
number of electron 674.0000010 magnetization 55.1160582
augmentation part 200.8891992 magnetization 39.3289949
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.007231 electrons x Angstroem
Tr[quadrupol] -14419.237936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.211935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22354E+01 rms(broyden)= 0.22353E+01
rms(prec ) = 0.28171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6015
2.0891 0.5014 0.5014 0.1252 0.4789 0.4789 0.4065 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86421485
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402913.14754987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03453966
PAW double counting = 62353.55291089 -60735.88591558
entropy T*S EENTRO = -0.00353052
eigenvalues EBANDS = -2243.88566786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.81823209 eV
energy without entropy = -373.81470157 energy(sigma->0) = -373.81705525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10133
total energy-change (2. order) : 0.1074615E+01 (-0.1351923E+00)
number of electron 674.0000010 magnetization 53.6410514
augmentation part 200.9675533 magnetization 37.9246178
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.104894 electrons x Angstroem
Tr[quadrupol] -14416.062457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction 4.013244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14823E+01 rms(broyden)= 0.14823E+01
rms(prec ) = 0.17336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6233
2.0958 0.7337 0.7337 0.4993 0.4993 0.4755 0.1251 0.2487 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.66520377
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402842.78697957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79594100
PAW double counting = 62333.84433727 -60716.18044461
entropy T*S EENTRO = -0.01521574
eigenvalues EBANDS = -2315.71922535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.74361689 eV
energy without entropy = -372.72840114 energy(sigma->0) = -372.73854497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) :-0.3865213E+01 (-0.1345544E+00)
number of electron 674.0000010 magnetization 51.7871003
augmentation part 201.1246473 magnetization 36.1956546
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.306928 electrons x Angstroem
Tr[quadrupol] -14410.067311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002756 eV
added-field ion interaction 8.995753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11819E+01 rms(broyden)= 0.11819E+01
rms(prec ) = 0.12400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6341
2.0790 0.9514 0.9514 0.5394 0.5394 0.1251 0.3560 0.3366 0.2531 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.64527885
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402726.31590756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.30238910
PAW double counting = 62335.11636520 -60717.58228305
entropy T*S EENTRO = -0.00746872
eigenvalues EBANDS = -2437.41997044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.60883027 eV
energy without entropy = -376.60136156 energy(sigma->0) = -376.60634070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10417
total energy-change (2. order) :-0.4981368E+01 (-0.1146432E+00)
number of electron 674.0000010 magnetization 48.6996052
augmentation part 201.1436263 magnetization 33.2986369
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.501756 electrons x Angstroem
Tr[quadrupol] -14407.095738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007365 eV
added-field ion interaction 26.682333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11995E+01 rms(broyden)= 0.11995E+01
rms(prec ) = 0.13934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
1.9614 1.1961 1.1961 0.6235 0.6235 0.4039 0.4039 0.1251 0.3218 0.2581
0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.32724936
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402664.26106072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.23061428
PAW double counting = 62306.87624623 -60688.36592025
entropy T*S EENTRO = -0.00780910
eigenvalues EBANDS = -2520.04228410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.59019796 eV
energy without entropy = -381.58238886 energy(sigma->0) = -381.58759493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11476
total energy-change (2. order) :-0.6525640E+01 (-0.2408073E+00)
number of electron 674.0000010 magnetization 46.3826550
augmentation part 200.7330019 magnetization 31.8869206
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.656012 electrons x Angstroem
Tr[quadrupol] -14406.778033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012590 eV
added-field ion interaction 44.671758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10371E+01 rms(broyden)= 0.10371E+01
rms(prec ) = 0.11385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
1.8375 1.8375 0.8613 0.6523 0.6523 0.6752 0.3798 0.3798 0.1251 0.2614
0.2365 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.31144923
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402668.11377267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.48787099
PAW double counting = 62233.37702326 -60612.10623022
entropy T*S EENTRO = -0.00112054
eigenvalues EBANDS = -2539.72382429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.11583790 eV
energy without entropy = -388.11471736 energy(sigma->0) = -388.11546438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10667
total energy-change (2. order) :-0.3126329E+01 (-0.9893275E-01)
number of electron 674.0000010 magnetization 44.6986580
augmentation part 200.5625615 magnetization 30.5933257
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.758575 electrons x Angstroem
Tr[quadrupol] -14406.569194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016834 eV
added-field ion interaction 51.655921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70047E+00 rms(broyden)= 0.70045E+00
rms(prec ) = 0.73744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6775
1.9689 1.9689 0.7965 0.7965 0.6536 0.6536 0.4142 0.4142 0.1251 0.3309
0.2476 0.2476 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.29136813
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402672.69210416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.39745941
PAW double counting = 62209.30706059 -60586.97106498
entropy T*S EENTRO = -0.00769986
eigenvalues EBANDS = -2544.21995250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.24216703 eV
energy without entropy = -391.23446717 energy(sigma->0) = -391.23960041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10283
total energy-change (2. order) :-0.2664629E+01 (-0.3503649E-01)
number of electron 674.0000010 magnetization 42.3077520
augmentation part 200.5528742 magnetization 28.6859744
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.766084 electrons x Angstroem
Tr[quadrupol] -14406.034319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017169 eV
added-field ion interaction 52.167200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68775E+00 rms(broyden)= 0.68775E+00
rms(prec ) = 0.76128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
2.0959 2.0959 0.7056 0.7056 0.7077 0.7077 0.6175 0.4458 0.4458 0.1251
0.3126 0.2573 0.2296 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.80231259
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402665.37965276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.30923026
PAW double counting = 62219.71470522 -60597.57312203
entropy T*S EENTRO = -0.01145349
eigenvalues EBANDS = -2552.42158244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.90679631 eV
energy without entropy = -393.89534282 energy(sigma->0) = -393.90297848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11249
total energy-change (2. order) :-0.2987828E+01 (-0.6319041E-01)
number of electron 674.0000010 magnetization 38.7020031
augmentation part 200.5248904 magnetization 25.9222706
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.733728 electrons x Angstroem
Tr[quadrupol] -14405.960375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015750 eV
added-field ion interaction 49.963899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71747E+00 rms(broyden)= 0.71746E+00
rms(prec ) = 0.82397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
2.2902 2.2902 1.0190 1.0190 0.7273 0.6298 0.6298 0.4102 0.4102 0.1251
0.3623 0.2662 0.1890 0.2450 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.60043137
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402669.11706969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.12674727
PAW double counting = 62211.03587939 -60588.94684266
entropy T*S EENTRO = -0.01289215
eigenvalues EBANDS = -2547.23364388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.89462401 eV
energy without entropy = -396.88173186 energy(sigma->0) = -396.89032662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12140
total energy-change (2. order) :-0.3449569E+01 (-0.1157925E+00)
number of electron 674.0000010 magnetization 34.0047216
augmentation part 200.4556341 magnetization 22.4641245
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.658546 electrons x Angstroem
Tr[quadrupol] -14406.593094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012687 eV
added-field ion interaction 40.914604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63831E+00 rms(broyden)= 0.63829E+00
rms(prec ) = 0.72535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7648
2.5931 2.5931 1.2067 1.2067 0.6314 0.6314 0.6428 0.5972 0.4028 0.4028
0.1251 0.3183 0.2513 0.2403 0.1892 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.55419837
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402693.26054005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.61232591
PAW double counting = 62160.52901194 -60538.02970089
entropy T*S EENTRO = -0.01807050
eigenvalues EBANDS = -2515.38418432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.34419320 eV
energy without entropy = -400.32612269 energy(sigma->0) = -400.33816970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12635
total energy-change (2. order) :-0.3819363E+01 (-0.1636865E+00)
number of electron 674.0000010 magnetization 28.2356336
augmentation part 200.2674381 magnetization 18.2841968
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.478013 electrons x Angstroem
Tr[quadrupol] -14408.184177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006685 eV
added-field ion interaction 21.141124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49208E+00 rms(broyden)= 0.49207E+00
rms(prec ) = 0.53854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8642
4.4334 2.3001 1.3520 1.3520 0.6413 0.6413 0.7204 0.7204 0.4133 0.4133
0.4006 0.1251 0.3010 0.2558 0.2344 0.1895 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.78672097
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402742.33721910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.77377084
PAW double counting = 62066.13166183 -60442.76272739
entropy T*S EENTRO = -0.01423946
eigenvalues EBANDS = -2448.39429020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.16355616 eV
energy without entropy = -404.14931671 energy(sigma->0) = -404.15880968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13037
total energy-change (2. order) :-0.4391018E+01 (-0.2002350E+00)
number of electron 674.0000010 magnetization 25.4763942
augmentation part 200.0385493 magnetization 17.7843426
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.138006 electrons x Angstroem
Tr[quadrupol] -14411.127930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000557 eV
added-field ion interaction 5.691827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60126E+00 rms(broyden)= 0.60124E+00
rms(prec ) = 0.69767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
5.0415 2.3507 1.4018 1.4018 0.6475 0.6475 0.7020 0.7020 0.4696 0.4117
0.4117 0.1251 0.3016 0.2640 0.2339 0.2339 0.1891 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.34355109
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402806.89814274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.39850089
PAW double counting = 61955.19317352 -60331.24856795
entropy T*S EENTRO = -0.02360061
eigenvalues EBANDS = -2369.97225438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.55457384 eV
energy without entropy = -408.53097323 energy(sigma->0) = -408.54670697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11630
total energy-change (2. order) :-0.1342223E+01 (-0.4791267E-01)
number of electron 674.0000010 magnetization 24.5562807
augmentation part 199.9427297 magnetization 18.1389422
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.073710 electrons x Angstroem
Tr[quadrupol] -14413.094147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction -2.820149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60654E+00 rms(broyden)= 0.60653E+00
rms(prec ) = 0.71997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8296
5.0496 2.3539 1.4036 1.4036 0.6478 0.6478 0.7002 0.7002 0.4706 0.4117
0.4117 0.1251 0.3011 0.2642 0.2333 0.2333 0.1891 0.1988 0.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83197304
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402844.55656239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37012156
PAW double counting = 61891.50644068 -60267.34973471
entropy T*S EENTRO = -0.02315739
eigenvalues EBANDS = -2324.32864427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.89679713 eV
energy without entropy = -409.87363975 energy(sigma->0) = -409.88907800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.2746584E+00 (-0.7749700E-02)
number of electron 674.0000010 magnetization 24.5125491
augmentation part 199.9170294 magnetization 18.5369969
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.156556 electrons x Angstroem
Tr[quadrupol] -14413.975851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000717 eV
added-field ion interaction -5.522717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59230E+00 rms(broyden)= 0.59230E+00
rms(prec ) = 0.70302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8163
5.0279 2.3354 1.3911 1.3911 0.6467 0.6467 0.7121 0.7121 0.3953 0.4966
0.4112 0.4112 0.1251 0.3032 0.2792 0.2419 0.2419 0.1890 0.1996 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.12884741
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402859.43509641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17663348
PAW double counting = 61866.92262269 -60242.69584393
entropy T*S EENTRO = -0.02292667
eigenvalues EBANDS = -2306.89845844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17145554 eV
energy without entropy = -410.14852887 energy(sigma->0) = -410.16381332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11229
total energy-change (2. order) : 0.7073535E-02 (-0.1197725E-02)
number of electron 674.0000010 magnetization 24.4103820
augmentation part 199.9150951 magnetization 18.4603985
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.159989 electrons x Angstroem
Tr[quadrupol] -14414.013219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000749 eV
added-field ion interaction -5.643795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59112E+00 rms(broyden)= 0.59112E+00
rms(prec ) = 0.70171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7859
5.0660 2.3392 1.3916 1.3916 0.6456 0.6456 0.7157 0.7157 0.4856 0.4119
0.4119 0.2709 0.2709 0.1251 0.3057 0.2774 0.2464 0.2383 0.1891 0.1986
0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.00773785
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402860.09607634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.18735827
PAW double counting = 61865.86281818 -60241.63608550
entropy T*S EENTRO = -0.02290833
eigenvalues EBANDS = -2306.11999249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16438201 eV
energy without entropy = -410.14147368 energy(sigma->0) = -410.15674590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10747
total energy-change (2. order) :-0.2171466E-01 (-0.2829108E-03)
number of electron 674.0000010 magnetization 26.7381882
augmentation part 199.9147204 magnetization 20.8482509
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.164484 electrons x Angstroem
Tr[quadrupol] -14414.081099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000791 eV
added-field ion interaction -5.802371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59244E+00 rms(broyden)= 0.59244E+00
rms(prec ) = 0.70200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8660
5.3413 1.9863 2.2598 1.3654 1.3654 0.6585 0.6585 0.6500 0.6500 0.6430
0.4576 0.4576 0.4210 0.4210 0.1251 0.3073 0.2620 0.2491 0.2364 0.1893
0.1975 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.84911875
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402860.84060957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.16186468
PAW double counting = 61862.48874225 -60238.25972749
entropy T*S EENTRO = -0.02275008
eigenvalues EBANDS = -2305.21550155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18609667 eV
energy without entropy = -410.16334659 energy(sigma->0) = -410.17851331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16128
total energy-change (2. order) : 0.7234403E+00 (-0.2049331E-01)
number of electron 674.0000010 magnetization 30.2521213
augmentation part 199.9026133 magnetization 22.8464277
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.062738 electrons x Angstroem
Tr[quadrupol] -14412.943077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction -4.833725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52346E+00 rms(broyden)= 0.52345E+00
rms(prec ) = 0.61402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
5.6749 4.3881 2.1943 1.3328 1.3328 0.7907 0.7578 0.7578 0.6413 0.6413
0.4825 0.4825 0.4122 0.4122 0.1251 0.3254 0.3254 0.2647 0.2566 0.2355
0.1893 0.1974 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.81844175
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402857.22753277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.96041242
PAW double counting = 61949.31742959 -60325.27967610
entropy T*S EENTRO = -0.02039994
eigenvalues EBANDS = -2309.68409764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46265634 eV
energy without entropy = -409.44225640 energy(sigma->0) = -409.45585636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17205
total energy-change (2. order) : 0.1089559E+01 (-0.4026206E-01)
number of electron 674.0000010 magnetization 31.3954003
augmentation part 199.9233789 magnetization 22.2135797
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.018589 electrons x Angstroem
Tr[quadrupol] -14411.592043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.043964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58748E+00 rms(broyden)= 0.58747E+00
rms(prec ) = 0.70087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9574
5.6238 4.9355 2.2007 1.3307 1.3307 0.7670 0.7670 0.7582 0.6405 0.6405
0.4878 0.4878 0.4117 0.4117 0.1251 0.3246 0.3246 0.2671 0.2581 0.2352
0.1893 0.1974 0.1482 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.60830757
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402847.70746009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.20467866
PAW double counting = 62048.52489220 -60424.80524439
entropy T*S EENTRO = -0.00836195
eigenvalues EBANDS = -2322.84267532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.37309698 eV
energy without entropy = -408.36473503 energy(sigma->0) = -408.37030966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13284
total energy-change (2. order) : 0.6436517E+00 (-0.3650650E-02)
number of electron 674.0000010 magnetization 23.9771544
augmentation part 199.9207001 magnetization 14.4120048
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.014167 electrons x Angstroem
Tr[quadrupol] -14411.187147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.626564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61244E+00 rms(broyden)= 0.61244E+00
rms(prec ) = 0.72979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9258
6.8803 2.1557 1.7679 1.7679 1.3839 1.3839 0.8967 0.7693 0.7693 0.6416
0.6416 0.4691 0.4691 0.4113 0.4113 0.3633 0.1251 0.3190 0.2670 0.2576
0.1893 0.1974 0.2340 0.2246 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02571118
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402844.96774357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.87481809
PAW double counting = 62071.17729171 -60447.49483249
entropy T*S EENTRO = -0.00982007
eigenvalues EBANDS = -2325.98763650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.72944530 eV
energy without entropy = -407.71962523 energy(sigma->0) = -407.72617194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17579
total energy-change (2. order) :-0.2739387E+01 (-0.1357722E+00)
number of electron 674.0000010 magnetization 20.2233325
augmentation part 199.7276209 magnetization 13.7405395
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.267464 electrons x Angstroem
Tr[quadrupol] -14414.629964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002093 eV
added-field ion interaction -11.031142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71458E+00 rms(broyden)= 0.71443E+00
rms(prec ) = 0.86474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9445
7.4304 2.0607 2.0607 2.1939 1.4010 1.4010 0.8804 0.7901 0.7901 0.6398
0.6398 0.4732 0.4732 0.4083 0.4083 0.3422 0.3422 0.1251 0.2680 0.2680
0.2374 0.2374 0.1893 0.1975 0.1521 0.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.61904648
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402881.63201220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30464283
PAW double counting = 61938.35788591 -60314.55971328
entropy T*S EENTRO = -0.02822102
eigenvalues EBANDS = -2279.18322699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.46883193 eV
energy without entropy = -410.44061091 energy(sigma->0) = -410.45942493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16446
total energy-change (2. order) :-0.1220669E+01 (-0.4159458E-01)
number of electron 674.0000010 magnetization 19.9552163
augmentation part 199.4929372 magnetization 14.4174217
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.393317 electrons x Angstroem
Tr[quadrupol] -14416.405707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004526 eV
added-field ion interaction -10.354228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81274E+00 rms(broyden)= 0.81221E+00
rms(prec ) = 0.97157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
7.6114 2.1943 2.0171 2.0171 1.4104 1.4104 0.8712 0.7983 0.7983 0.6396
0.6396 0.4776 0.4776 0.4077 0.4077 0.3504 0.3504 0.1165 0.1251 0.2829
0.2651 0.2437 0.2379 0.1893 0.1975 0.1775 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.29352740
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402889.79948833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.32805795
PAW double counting = 61846.59612728 -60222.47559199
entropy T*S EENTRO = -0.01810715
eigenvalues EBANDS = -2272.26679198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68950048 eV
energy without entropy = -411.67139333 energy(sigma->0) = -411.68346476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) : 0.9714690E-01 (-0.9172999E-03)
number of electron 674.0000010 magnetization 20.3892745
augmentation part 199.4886747 magnetization 15.0200026
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.421423 electrons x Angstroem
Tr[quadrupol] -14416.795350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005196 eV
added-field ion interaction -7.322043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81748E+00 rms(broyden)= 0.81747E+00
rms(prec ) = 0.97779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
7.5047 2.0623 2.0623 2.1798 1.4002 1.4002 0.8874 0.7931 0.7931 0.6405
0.6405 0.4737 0.4737 0.4089 0.4089 0.2809 0.2809 0.3529 0.3529 0.1251
0.2866 0.2632 0.2470 0.2368 0.1975 0.1893 0.1820 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.32504331
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402894.82670225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.45063256
PAW double counting = 61841.93354354 -60217.82065626
entropy T*S EENTRO = -0.01872153
eigenvalues EBANDS = -2270.28825928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59235357 eV
energy without entropy = -411.57363205 energy(sigma->0) = -411.58611307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) : 0.1859162E+00 (-0.4335953E-03)
number of electron 674.0000010 magnetization 21.7293735
augmentation part 199.5039535 magnetization 16.1527413
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.384622 electrons x Angstroem
Tr[quadrupol] -14416.302941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004328 eV
added-field ion interaction -5.535078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82098E+00 rms(broyden)= 0.82098E+00
rms(prec ) = 0.99146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
7.5435 2.1777 2.0285 2.0285 1.4033 1.4033 0.8883 0.7902 0.7902 0.6405
0.6405 0.3031 0.4748 0.4748 0.4093 0.4093 0.3519 0.3519 0.2623 0.2623
0.1251 0.2865 0.2627 0.2475 0.2366 0.1975 0.1893 0.1827 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.11287546
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402885.14055359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.58935824
PAW double counting = 61853.32540888 -60229.26967133
entropy T*S EENTRO = -0.01783655
eigenvalues EBANDS = -2281.65878488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40643742 eV
energy without entropy = -411.38860087 energy(sigma->0) = -411.40049191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14972
total energy-change (2. order) : 0.1818736E+00 (-0.7996112E-02)
number of electron 674.0000010 magnetization 16.4568051
augmentation part 199.9429290 magnetization 11.0912541
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.191913 electrons x Angstroem
Tr[quadrupol] -14413.965288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001077 eV
added-field ion interaction -4.479590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65495E+00 rms(broyden)= 0.65378E+00
rms(prec ) = 0.77999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0035
9.2846 2.9738 2.9738 2.1774 1.3499 1.3499 0.8863 0.8863 0.6388 0.6388
0.6937 0.6937 0.5015 0.5015 0.4466 0.4062 0.4062 0.4059 0.4059 0.1251
0.3256 0.2959 0.2715 0.2579 0.2507 0.2362 0.1975 0.1893 0.1845 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17161385
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402839.95560216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83748144
PAW double counting = 61876.08620810 -60252.12403084
entropy T*S EENTRO = -0.01962516
eigenvalues EBANDS = -2327.87337543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22456386 eV
energy without entropy = -411.20493869 energy(sigma->0) = -411.21802214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17783
total energy-change (2. order) :-0.1795538E+01 (-0.7891524E-01)
number of electron 674.0000010 magnetization 13.7817710
augmentation part 200.0546890 magnetization 10.5500304
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.083572 electrons x Angstroem
Tr[quadrupol] -14413.063218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction 5.441540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65717E+00 rms(broyden)= 0.65709E+00
rms(prec ) = 0.68006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0091
9.8043 3.1786 3.1786 2.1373 1.3365 1.3365 0.8787 0.8787 0.7331 0.7331
0.6389 0.6389 0.5069 0.5069 0.4251 0.4251 0.3997 0.3997 0.4260 0.3574
0.1251 0.3214 0.2812 0.2634 0.2483 0.2365 0.1975 0.1893 0.1837 0.1487
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.09361720
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402770.81473511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30657787
PAW double counting = 61814.72505316 -60190.67888011
entropy T*S EENTRO = -0.01457287
eigenvalues EBANDS = -2407.28992853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.02010205 eV
energy without entropy = -413.00552918 energy(sigma->0) = -413.01524443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15960
total energy-change (2. order) :-0.1227477E+01 (-0.8264923E-02)
number of electron 674.0000010 magnetization 12.3441542
augmentation part 200.0608350 magnetization 10.0708576
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.084785 electrons x Angstroem
Tr[quadrupol] -14413.661576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000210 eV
added-field ion interaction 7.291322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60799E+00 rms(broyden)= 0.60798E+00
rms(prec ) = 0.62369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
10.0727 3.3920 3.3920 2.0923 1.3296 1.3296 0.8895 0.8895 0.7015 0.7015
0.6345 0.6345 0.5038 0.5038 0.4839 0.4839 0.4710 0.4108 0.4108 0.3517
0.3517 0.1251 0.2851 0.2668 0.2459 0.2378 0.1487 0.2021 0.1957 0.1897
0.1884 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.94339283
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402765.65234984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09300248
PAW double counting = 61807.24630544 -60183.30552469
entropy T*S EENTRO = -0.00395399
eigenvalues EBANDS = -2414.22121779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.24757922 eV
energy without entropy = -414.24362523 energy(sigma->0) = -414.24626123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14274
total energy-change (2. order) :-0.3445268E+00 (-0.2549763E-02)
number of electron 674.0000010 magnetization 7.2069737
augmentation part 200.0889772 magnetization 5.2830746
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.131609 electrons x Angstroem
Tr[quadrupol] -14413.383172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000507 eV
added-field ion interaction 12.888736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59054E+00 rms(broyden)= 0.59054E+00
rms(prec ) = 0.61439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
12.3337 3.6956 3.6956 2.0456 1.3770 1.3770 0.8845 0.8845 0.8472 0.8472
0.5353 0.5353 0.6389 0.6389 0.6363 0.5309 0.5309 0.4075 0.4075 0.3907
0.3907 0.1251 0.3275 0.2853 0.2689 0.2514 0.2514 0.2358 0.1975 0.1893
0.1843 0.1487 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.54051052
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402746.58885575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79162481
PAW double counting = 61824.39132149 -60200.67776847
entropy T*S EENTRO = 0.00447263
eigenvalues EBANDS = -2438.70617754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59210598 eV
energy without entropy = -414.59657860 energy(sigma->0) = -414.59359685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16993
total energy-change (2. order) :-0.4756161E+00 (-0.1950648E-01)
number of electron 674.0000010 magnetization 4.4784609
augmentation part 200.2090672 magnetization 3.2884073
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.240923 electrons x Angstroem
Tr[quadrupol] -14412.900116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001698 eV
added-field ion interaction 23.594109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54688E+00 rms(broyden)= 0.54687E+00
rms(prec ) = 0.58226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1448
14.3454 3.6119 3.6119 2.0236 1.4532 1.4532 0.9590 0.9590 0.8376 0.8376
0.5457 0.5457 0.6378 0.6378 0.6455 0.6455 0.5521 0.4063 0.4063 0.4109
0.3976 0.3976 0.1251 0.3170 0.2858 0.2661 0.2453 0.2453 0.2351 0.1974
0.1893 0.1843 0.1487 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.24469251
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402690.72884929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39426407
PAW double counting = 61830.95473320 -60207.70816015
entropy T*S EENTRO = 0.00715997
eigenvalues EBANDS = -2504.88432869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06772205 eV
energy without entropy = -415.07488202 energy(sigma->0) = -415.07010870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16120
total energy-change (2. order) :-0.5279014E-02 (-0.8722530E-02)
number of electron 674.0000010 magnetization 4.1859773
augmentation part 200.2247244 magnetization 3.6357416
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.138754 electrons x Angstroem
Tr[quadrupol] -14414.507433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000563 eV
added-field ion interaction 12.760487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45718E+00 rms(broyden)= 0.45717E+00
rms(prec ) = 0.48805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
15.4480 3.5479 3.5479 1.9046 1.6110 1.6110 0.9967 0.9967 0.9085 0.9085
0.7261 0.7261 0.6388 0.6388 0.5463 0.5463 0.4677 0.4677 0.4040 0.4040
0.4128 0.4128 0.3865 0.1251 0.2997 0.2773 0.2658 0.2452 0.2452 0.2353
0.1974 0.1893 0.1844 0.1487 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.41220483
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402712.36148510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07186324
PAW double counting = 61805.08743584 -60182.10664721
entropy T*S EENTRO = 0.00211988
eigenvalues EBANDS = -2471.83125887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07300106 eV
energy without entropy = -415.07512093 energy(sigma->0) = -415.07370768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16028
total energy-change (2. order) :-0.1970149E+00 (-0.1046174E-01)
number of electron 674.0000010 magnetization 3.7125181
augmentation part 200.1850687 magnetization 3.2315906
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.056335 electrons x Angstroem
Tr[quadrupol] -14416.228356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction -5.012727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36077E+00 rms(broyden)= 0.36076E+00
rms(prec ) = 0.39132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
17.1342 3.5503 3.5503 1.7874 1.7874 1.7578 1.0331 1.0331 1.0473 1.0473
0.5459 0.5459 0.7257 0.7257 0.6392 0.6392 0.5788 0.4956 0.4956 0.4058
0.4058 0.3895 0.3895 0.1251 0.3241 0.2924 0.2649 0.2649 0.2349 0.2446
0.2446 0.1974 0.1893 0.1843 0.1487 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.63946118
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402758.98176572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56169326
PAW double counting = 61815.84781957 -60193.35605853
entropy T*S EENTRO = 0.00328138
eigenvalues EBANDS = -2406.63721345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27001597 eV
energy without entropy = -415.27329736 energy(sigma->0) = -415.27110977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15329
total energy-change (2. order) :-0.3865201E+00 (-0.4602879E-02)
number of electron 674.0000010 magnetization 2.6372823
augmentation part 200.1850127 magnetization 2.2520853
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.184110 electrons x Angstroem
Tr[quadrupol] -14416.933384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000992 eV
added-field ion interaction -16.382349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29985E+00 rms(broyden)= 0.29985E+00
rms(prec ) = 0.32036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
19.3179 3.5143 3.5143 1.9931 1.9931 1.6344 1.1743 1.1743 1.0366 1.0366
0.5452 0.5452 0.7551 0.7551 0.6383 0.6383 0.6255 0.5392 0.5392 0.4059
0.4059 0.3985 0.3985 0.3801 0.1251 0.3176 0.2858 0.2661 0.2492 0.2492
0.2376 0.2344 0.1974 0.1893 0.1844 0.1487 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.26894035
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402776.03062763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99698620
PAW double counting = 61827.79118540 -60205.76408315
entropy T*S EENTRO = 0.00249133
eigenvalues EBANDS = -2377.57419496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65653612 eV
energy without entropy = -415.65902745 energy(sigma->0) = -415.65736656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14740
total energy-change (2. order) :-0.3113230E+00 (-0.3080963E-02)
number of electron 674.0000010 magnetization 2.3734832
augmentation part 200.2091884 magnetization 2.2087094
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.273712 electrons x Angstroem
Tr[quadrupol] -14417.408074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002192 eV
added-field ion interaction -23.538571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25759E+00 rms(broyden)= 0.25758E+00
rms(prec ) = 0.27795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
19.8560 3.5211 3.5211 2.1201 2.1201 1.5905 1.2112 1.2112 1.0266 1.0266
0.7740 0.7740 0.5450 0.5450 0.6381 0.6381 0.5964 0.5964 0.5191 0.5191
0.4054 0.4054 0.3884 0.3884 0.1251 0.3328 0.2971 0.2684 0.2684 0.2463
0.2405 0.2405 0.2341 0.1974 0.1893 0.1844 0.1487 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.11151880
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402778.20293829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51995561
PAW double counting = 61814.57260250 -60192.76977935
entropy T*S EENTRO = 0.00208337
eigenvalues EBANDS = -2367.85406810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96785912 eV
energy without entropy = -415.96994249 energy(sigma->0) = -415.96855358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12862
total energy-change (2. order) :-0.1157464E+00 (-0.1272592E-02)
number of electron 674.0000010 magnetization 1.9585380
augmentation part 200.2064612 magnetization 1.8351948
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.316778 electrons x Angstroem
Tr[quadrupol] -14417.629925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002936 eV
added-field ion interaction -26.297049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22934E+00 rms(broyden)= 0.22934E+00
rms(prec ) = 0.25253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
20.3430 3.4722 3.4722 2.2974 2.2974 1.5317 1.2220 1.2220 1.0136 1.0136
0.7914 0.7914 0.5449 0.5449 0.6383 0.6383 0.6926 0.6926 0.5056 0.5056
0.4047 0.4047 0.3935 0.3935 0.3573 0.1251 0.3123 0.2815 0.2646 0.2492
0.2492 0.2349 0.2415 0.1487 0.1975 0.1893 0.1844 0.1629 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.35229707
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402780.43388431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31504634
PAW double counting = 61813.43239659 -60191.72281014
entropy T*S EENTRO = 0.00129182
eigenvalues EBANDS = -2362.68070921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08360550 eV
energy without entropy = -416.08489732 energy(sigma->0) = -416.08403611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12515
total energy-change (2. order) :-0.3664528E-01 (-0.1252154E-02)
number of electron 674.0000010 magnetization 1.0741246
augmentation part 200.2053656 magnetization 1.0221439
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.363313 electrons x Angstroem
Tr[quadrupol] -14417.891212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003862 eV
added-field ion interaction -29.076097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19410E+00 rms(broyden)= 0.19410E+00
rms(prec ) = 0.21897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
21.1379 3.3982 3.3982 2.5132 2.5132 1.5033 1.2526 1.2526 1.0084 1.0084
0.5449 0.5449 0.8276 0.8276 0.7517 0.7517 0.6390 0.6390 0.5098 0.5098
0.4051 0.4051 0.4121 0.4121 0.4119 0.1251 0.3372 0.3005 0.2798 0.2691
0.2481 0.2481 0.2370 0.2335 0.1974 0.1893 0.1487 0.1844 0.1629 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.57232335
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402783.27049126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17017392
PAW double counting = 61813.49843549 -60191.90388434
entropy T*S EENTRO = 0.00156460
eigenvalues EBANDS = -2356.84113889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12025078 eV
energy without entropy = -416.12181539 energy(sigma->0) = -416.12077232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12824
total energy-change (2. order) : 0.1452603E-01 (-0.1965936E-02)
number of electron 674.0000010 magnetization 0.1343731
augmentation part 200.2117841 magnetization 0.2465722
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.424867 electrons x Angstroem
Tr[quadrupol] -14418.190590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005281 eV
added-field ion interaction -32.734659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15238E+00 rms(broyden)= 0.15238E+00
rms(prec ) = 0.17616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
21.7630 3.4054 3.4054 2.6418 2.6418 1.6253 1.3041 1.3041 1.0060 1.0060
0.9468 0.9468 0.5450 0.5450 0.7294 0.7294 0.6393 0.6393 0.5129 0.5129
0.5156 0.4058 0.4058 0.3994 0.3994 0.3819 0.1251 0.3181 0.2916 0.2719
0.2645 0.2466 0.2353 0.2406 0.2406 0.1974 0.1893 0.1844 0.1487 0.1630
0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.91234139
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402784.58066708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01782074
PAW double counting = 61811.05423791 -60189.61289611
entropy T*S EENTRO = 0.00106919
eigenvalues EBANDS = -2351.55039715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10572476 eV
energy without entropy = -416.10679395 energy(sigma->0) = -416.10608116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13292
total energy-change (2. order) :-0.6641171E-01 (-0.2409263E-02)
number of electron 674.0000010 magnetization 0.2438258
augmentation part 200.2203281 magnetization 0.5068431
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.506606 electrons x Angstroem
Tr[quadrupol] -14418.881464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007508 eV
added-field ion interaction -25.428719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10927E+00 rms(broyden)= 0.10927E+00
rms(prec ) = 0.12198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
21.7119 3.4645 3.4645 2.6848 2.6848 1.7846 1.2873 1.2873 0.9984 0.9984
1.0047 1.0047 0.5450 0.5450 0.7402 0.7402 0.6390 0.6390 0.5342 0.5342
0.4918 0.4918 0.4055 0.4055 0.3893 0.3893 0.3588 0.1251 0.3165 0.2862
0.2669 0.2669 0.2455 0.2455 0.2368 0.2344 0.1974 0.1893 0.1844 0.1487
0.1630 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.21605417
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402782.38535398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75603128
PAW double counting = 61803.44677803 -60182.10783035
entropy T*S EENTRO = 0.00189998
eigenvalues EBANDS = -2360.75248195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17213647 eV
energy without entropy = -416.17403645 energy(sigma->0) = -416.17276980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12539
total energy-change (2. order) :-0.1839452E+00 (-0.1464862E-02)
number of electron 674.0000010 magnetization 0.7226592
augmentation part 200.2085764 magnetization 0.9213684
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.537138 electrons x Angstroem
Tr[quadrupol] -14418.664051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008441 eV
added-field ion interaction -31.769070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78911E-01 rms(broyden)= 0.78909E-01
rms(prec ) = 0.90770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
21.7670 3.5235 3.5235 3.3186 2.5857 1.7067 1.3068 1.3068 1.2922 0.9976
0.9976 0.9248 0.8086 0.8086 0.5450 0.5450 0.6386 0.6386 0.6698 0.6698
0.5216 0.5216 0.4053 0.4053 0.4022 0.4022 0.4005 0.1251 0.3372 0.3070
0.2845 0.2696 0.2620 0.2472 0.2354 0.2391 0.2391 0.1974 0.1893 0.1844
0.1487 0.1631 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.87477078
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402784.42127298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46984354
PAW double counting = 61802.86292247 -60181.54291943
entropy T*S EENTRO = 0.00112038
eigenvalues EBANDS = -2352.25331272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35608163 eV
energy without entropy = -416.35720201 energy(sigma->0) = -416.35645509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13885
total energy-change (2. order) :-0.1219078E+00 (-0.3131088E-02)
number of electron 674.0000010 magnetization 0.7283112
augmentation part 200.1878796 magnetization 0.7582868
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.589847 electrons x Angstroem
Tr[quadrupol] -14418.341924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010178 eV
added-field ion interaction -36.646423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51376E-01 rms(broyden)= 0.51364E-01
rms(prec ) = 0.54566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
21.9291 3.7637 3.5209 3.5209 2.4169 1.5908 1.5908 1.3363 1.3363 0.9967
0.9967 0.9352 0.8578 0.8578 0.5450 0.5450 0.6390 0.6390 0.6902 0.6902
0.5226 0.5226 0.5119 0.4053 0.4053 0.3976 0.3976 0.3434 0.3434 0.1251
0.3060 0.2855 0.2633 0.2633 0.2479 0.2354 0.2388 0.2388 0.1974 0.1893
0.1487 0.1844 0.1631 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.99568058
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402786.48507949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20519335
PAW double counting = 61810.44247443 -60189.22532528
entropy T*S EENTRO = -0.00022865
eigenvalues EBANDS = -2345.06347075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47798946 eV
energy without entropy = -416.47776081 energy(sigma->0) = -416.47791325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.9418849E-01 (-0.4132294E-03)
number of electron 674.0000010 magnetization 0.5136170
augmentation part 200.1901018 magnetization 0.5018338
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.593819 electrons x Angstroem
Tr[quadrupol] -14418.030228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010316 eV
added-field ion interaction -35.121491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57985E-01 rms(broyden)= 0.57981E-01
rms(prec ) = 0.69304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
21.6424 3.6061 3.6061 3.2491 2.4864 1.4731 1.4731 1.0182 1.0182 0.8665
0.8665 0.5252 0.5252 0.7680 0.7680 0.6533 0.5272 0.5272 0.4651 0.4651
0.4688 0.4688 0.3840 0.3670 0.1383 0.3189 0.3122 0.2963 0.2963 0.1546
0.1581 0.1643 0.1842 0.1903 0.1975 0.2626 0.2572 0.2432 0.2377 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.52047469
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402779.95103860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03772933
PAW double counting = 61811.14854367 -60189.97109694
entropy T*S EENTRO = -0.00030072
eigenvalues EBANDS = -2353.00925571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57217795 eV
energy without entropy = -416.57187723 energy(sigma->0) = -416.57207771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11387
total energy-change (2. order) :-0.6067455E-01 (-0.4383347E-03)
number of electron 674.0000010 magnetization 0.4372108
augmentation part 200.1938356 magnetization 0.4615031
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.582505 electrons x Angstroem
Tr[quadrupol] -14418.026336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009927 eV
added-field ion interaction -34.452353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34423E-01 rms(broyden)= 0.34421E-01
rms(prec ) = 0.36214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
22.0385 3.7309 3.7309 3.4759 2.6006 1.5747 1.5747 1.0701 1.0701 0.8581
0.8581 0.5241 0.5241 0.7652 0.7652 0.6391 0.5741 0.5741 0.5172 0.5172
0.4422 0.4422 0.4123 0.3707 0.3473 0.1347 0.3149 0.3026 0.2930 0.2930
0.1526 0.1593 0.1643 0.1842 0.1902 0.1975 0.2620 0.2572 0.2432 0.2377
0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.19000200
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402781.95271168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03327464
PAW double counting = 61799.15803860 -60177.79425368
entropy T*S EENTRO = 0.00039878
eigenvalues EBANDS = -2351.92036751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63285251 eV
energy without entropy = -416.63325128 energy(sigma->0) = -416.63298543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12664
total energy-change (2. order) :-0.9765850E-01 (-0.1102767E-02)
number of electron 674.0000010 magnetization 0.4529125
augmentation part 199.9843221 magnetization 0.8984097
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.622664 electrons x Angstroem
Tr[quadrupol] -14418.040031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011342 eV
added-field ion interaction -34.969776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27644E+00 rms(broyden)= 0.27569E+00
rms(prec ) = 0.30723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
22.1302 3.7476 3.7476 3.4604 2.6352 1.6068 1.6068 1.0565 1.0565 0.8595
0.8595 0.5164 0.5164 0.7660 0.7660 0.6490 0.5835 0.5835 0.0097 0.5341
0.4950 0.4400 0.4400 0.4173 0.3666 0.3474 0.1341 0.3147 0.3004 0.2943
0.2943 0.1524 0.1598 0.1644 0.1842 0.1902 0.1975 0.2620 0.2567 0.2435
0.2377 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.67116355
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402786.08371786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88661637
PAW double counting = 61794.67668680 -60173.29194043
entropy T*S EENTRO = 0.00037858
eigenvalues EBANDS = -2347.24246437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73051100 eV
energy without entropy = -416.73088959 energy(sigma->0) = -416.73063720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10530
total energy-change (2. order) : 0.1194725E+00 (-0.9986096E-04)
number of electron 674.0000010 magnetization 0.7497285
augmentation part 200.0253616 magnetization 1.0852417
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.619338 electrons x Angstroem
Tr[quadrupol] -14418.105428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011222 eV
added-field ion interaction -32.935090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21996E+00 rms(broyden)= 0.21996E+00
rms(prec ) = 0.24568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
22.0239 3.6997 3.6997 3.5506 2.4794 1.6529 1.6529 1.0925 1.0925 0.8553
0.8553 0.5133 0.5133 0.7607 0.7607 0.6228 0.6228 0.6431 0.0388 0.5681
0.5681 0.5022 0.4381 0.4381 0.3844 0.3626 0.1345 0.3221 0.3221 0.1525
0.1598 0.1644 0.1843 0.1975 0.1902 0.2969 0.2969 0.2866 0.2619 0.2557
0.2394 0.2394 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.70596958
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402785.59655390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99682799
PAW double counting = 61794.78206521 -60173.39651317
entropy T*S EENTRO = -0.00038498
eigenvalues EBANDS = -2349.75521554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61103846 eV
energy without entropy = -416.61065348 energy(sigma->0) = -416.61091013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11986
total energy-change (2. order) :-0.7475553E-01 (-0.2611460E-03)
number of electron 674.0000010 magnetization 1.0337076
augmentation part 199.6806646 magnetization 1.2768947
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.629884 electrons x Angstroem
Tr[quadrupol] -14418.064509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011607 eV
added-field ion interaction -33.495901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51362E+00 rms(broyden)= 0.51308E+00
rms(prec ) = 0.60661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
21.9042 3.6781 3.6781 3.5290 2.3378 1.5639 1.5639 1.2067 1.2067 0.8451
0.8451 0.4578 0.4578 0.7622 0.7622 0.5980 0.5980 0.0450 0.6207 0.5918
0.5918 0.4515 0.4515 0.4901 0.4135 0.1128 0.3463 0.3463 0.1523 0.1612
0.1638 0.2945 0.2945 0.2997 0.2997 0.1847 0.1888 0.1975 0.2294 0.2362
0.2362 0.2744 0.2680 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.14477397
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402788.47159337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96896657
PAW double counting = 61799.65472844 -60178.25578457
entropy T*S EENTRO = 0.00424514
eigenvalues EBANDS = -2346.38389650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68579398 eV
energy without entropy = -416.69003912 energy(sigma->0) = -416.68720903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11590
total energy-change (2. order) : 0.2001838E+00 (-0.3978180E-03)
number of electron 674.0000010 magnetization 0.7930102
augmentation part 200.1765752 magnetization 0.6716966
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.592033 electrons x Angstroem
Tr[quadrupol] -14417.718078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010254 eV
added-field ion interaction -31.483078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51073E-01 rms(broyden)= 0.39756E-01
rms(prec ) = 0.42431E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
13.0160 3.5598 3.5598 3.1009 2.5040 1.8284 1.1604 1.1604 0.7787 0.7787
0.8387 0.4761 0.4761 0.6566 0.6566 0.6782 0.6782 0.0457 0.4427 0.4427
0.4763 0.4763 0.1342 0.3533 0.3533 0.3371 0.3211 0.3054 0.1534 0.1622
0.1624 0.1869 0.1869 0.2189 0.2685 0.2685 0.2357 0.2509 0.2509 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.15894918
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402780.54722833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13929755
PAW double counting = 61805.44042347 -60184.04911078
entropy T*S EENTRO = 0.00421203
eigenvalues EBANDS = -2356.28491965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48561020 eV
energy without entropy = -416.48982222 energy(sigma->0) = -416.48701420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11814
total energy-change (2. order) :-0.2774430E+00 (-0.2478630E-03)
number of electron 674.0000010 magnetization 0.8093331
augmentation part 200.1011148 magnetization 0.5654037
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.606188 electrons x Angstroem
Tr[quadrupol] -14417.755673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010750 eV
added-field ion interaction -30.427186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10042E+00 rms(broyden)= 0.10019E+00
rms(prec ) = 0.11186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
13.2521 3.9196 3.4952 3.4952 2.5763 1.8439 1.1280 1.1280 0.9724 0.8359
0.8359 0.8298 0.6964 0.6964 0.4614 0.4614 0.6054 0.0457 0.4263 0.4263
0.4816 0.4816 0.3874 0.3665 0.3665 0.1434 0.3209 0.3209 0.3095 0.1595
0.1637 0.1637 0.1867 0.1867 0.2194 0.2661 0.2661 0.2504 0.2504 0.2357
0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.21434548
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402781.21420375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87164942
PAW double counting = 61807.05551440 -60185.64223915
entropy T*S EENTRO = 0.00117982
eigenvalues EBANDS = -2356.70206573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76305316 eV
energy without entropy = -416.76423298 energy(sigma->0) = -416.76344643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11928
total energy-change (2. order) :-0.5521205E-01 (-0.1938002E-03)
number of electron 674.0000010 magnetization 0.7337331
augmentation part 200.0455622 magnetization 0.3527036
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.618363 electrons x Angstroem
Tr[quadrupol] -14416.381256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011186 eV
added-field ion interaction -53.177724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16842E+00 rms(broyden)= 0.16830E+00
rms(prec ) = 0.19050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0932
13.6525 4.5891 3.5725 3.5725 2.5252 2.0653 1.2283 1.1364 1.1364 0.8441
0.8441 0.8197 0.4939 0.4939 0.6848 0.6848 0.0455 0.6030 0.4125 0.4125
0.5311 0.4819 0.4819 0.3675 0.3675 0.1356 0.3220 0.3093 0.3093 0.1540
0.1628 0.1619 0.1838 0.1838 0.1975 0.2116 0.2808 0.2623 0.2623 0.2476
0.2476 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.46337171
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402777.26335185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82267237
PAW double counting = 61811.37496706 -60189.95148495
entropy T*S EENTRO = -0.00027542
eigenvalues EBANDS = -2337.91693048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81826521 eV
energy without entropy = -416.81798979 energy(sigma->0) = -416.81817340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11373
total energy-change (2. order) :-0.1278437E-01 (-0.1244169E-03)
number of electron 674.0000010 magnetization 0.3836818
augmentation part 200.1691727 magnetization 0.2802373
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.607109 electrons x Angstroem
Tr[quadrupol] -14415.586475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010783 eV
added-field ion interaction -63.078206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34704E-01 rms(broyden)= 0.32952E-01
rms(prec ) = 0.34229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
14.6697 5.2479 3.6340 3.6340 2.5620 2.1155 1.4142 1.1252 1.1252 0.7925
0.7925 0.6677 0.6677 0.8523 0.6983 0.6362 0.6362 0.0457 0.5786 0.3508
0.3508 0.4799 0.4799 0.4313 0.1181 0.3630 0.1513 0.3300 0.3300 0.3188
0.3188 0.1620 0.1631 0.1919 0.1919 0.1967 0.2119 0.2703 0.2703 0.2609
0.2609 0.2359 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.56329252
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402771.22162059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81130341
PAW double counting = 61815.69848653 -60194.27897429
entropy T*S EENTRO = 0.00393901
eigenvalues EBANDS = -2334.06024250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83104958 eV
energy without entropy = -416.83498858 energy(sigma->0) = -416.83236258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12168
total energy-change (2. order) :-0.1249563E+00 (-0.1926877E-03)
number of electron 674.0000010 magnetization 0.1364901
augmentation part 200.1765717 magnetization 0.0846331
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.612416 electrons x Angstroem
Tr[quadrupol] -14415.291913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010972 eV
added-field ion interaction -65.456833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20560E-01 rms(broyden)= 0.20413E-01
rms(prec ) = 0.20876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
15.8249 5.3952 3.6525 3.6525 2.5915 2.2006 1.7020 1.1518 1.1518 0.7737
0.7737 0.7039 0.7039 0.7591 0.7591 0.7637 0.0455 0.3732 0.3732 0.5277
0.5277 0.5422 0.5035 0.5035 0.1192 0.3559 0.3559 0.1511 0.3333 0.3333
0.3076 0.3076 0.1620 0.1630 0.1895 0.1895 0.1972 0.2113 0.2358 0.2711
0.2711 0.2569 0.2569 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.18447615
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402767.68977013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68320551
PAW double counting = 61816.47281844 -60195.04392514
entropy T*S EENTRO = 0.00469575
eigenvalues EBANDS = -2335.22027280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95600587 eV
energy without entropy = -416.96070162 energy(sigma->0) = -416.95757112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.5019349E-01 (-0.8339632E-04)
number of electron 674.0000010 magnetization -0.0239528
augmentation part 200.1602297 magnetization -0.0738677
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.625039 electrons x Angstroem
Tr[quadrupol] -14415.279487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011429 eV
added-field ion interaction -66.806011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26994E-01 rms(broyden)= 0.26957E-01
rms(prec ) = 0.31007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
12.4416 5.5170 3.2417 3.2417 2.6201 2.0992 1.2994 0.8763 0.8763 0.9562
0.7925 0.7925 0.6333 0.6333 0.0485 0.5793 0.5793 0.3567 0.3567 0.5761
0.4929 0.1197 0.3940 0.3634 0.3472 0.3472 0.1495 0.1623 0.1626 0.1878
0.1878 0.3037 0.3037 0.2135 0.2748 0.2748 0.2347 0.2574 0.2503 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.83484133
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402768.60671024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62303203
PAW double counting = 61814.06573931 -60192.63700349
entropy T*S EENTRO = 0.00413610
eigenvalues EBANDS = -2332.94300075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00619936 eV
energy without entropy = -417.01033546 energy(sigma->0) = -417.00757806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.4172432E-01 (-0.5739887E-04)
number of electron 674.0000010 magnetization -0.0355663
augmentation part 200.0771459 magnetization 0.0380814
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.632755 electrons x Angstroem
Tr[quadrupol] -14415.390979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011713 eV
added-field ion interaction -65.742787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11076E+00 rms(broyden)= 0.11054E+00
rms(prec ) = 0.13091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1029
12.9376 5.6680 3.2781 3.2781 2.6828 2.1006 1.3036 0.8534 0.8534 0.9182
0.8220 0.8220 0.6547 0.6547 0.6585 0.6044 0.6044 0.0487 0.3527 0.3527
0.4992 0.4992 0.1179 0.4043 0.3683 0.3683 0.3375 0.1496 0.1621 0.1627
0.1857 0.1857 0.3190 0.2131 0.2757 0.2757 0.2343 0.2572 0.2572 0.2486
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.89778161
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402770.22101134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57680631
PAW double counting = 61812.27940020 -60190.86007463
entropy T*S EENTRO = -0.00115471
eigenvalues EBANDS = -2332.37243748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04792368 eV
energy without entropy = -417.04676898 energy(sigma->0) = -417.04753878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10555
total energy-change (2. order) :-0.2141110E-01 (-0.3328448E-04)
number of electron 674.0000010 magnetization -0.0006343
augmentation part 200.0948189 magnetization 0.0880584
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.630554 electrons x Angstroem
Tr[quadrupol] -14415.420785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011632 eV
added-field ion interaction -63.632802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95631E-01 rms(broyden)= 0.95626E-01
rms(prec ) = 0.11247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
13.2267 5.9745 3.2825 3.2825 2.6765 2.2734 1.2590 1.1508 0.8720 0.8720
0.9294 0.9294 0.6555 0.6555 0.6043 0.6043 0.6006 0.6006 0.0487 0.3561
0.3561 0.4635 0.4224 0.3704 0.3704 0.1170 0.3394 0.1497 0.1623 0.1627
0.1855 0.1855 0.3187 0.3018 0.2131 0.2743 0.2743 0.2339 0.2611 0.2463
0.2463 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.00784791
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.59051275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55389889
PAW double counting = 61812.49992285 -60191.08159852
entropy T*S EENTRO = -0.00019298
eigenvalues EBANDS = -2335.11146652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06933478 eV
energy without entropy = -417.06914180 energy(sigma->0) = -417.06927045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9786
total energy-change (2. order) :-0.1091882E-01 (-0.1767601E-04)
number of electron 674.0000010 magnetization -0.0348687
augmentation part 200.1555316 magnetization -0.0247520
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.627575 electrons x Angstroem
Tr[quadrupol] -14415.353918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011522 eV
added-field ion interaction -63.332130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31235E-01 rms(broyden)= 0.30869E-01
rms(prec ) = 0.37204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
14.1317 6.0224 3.2329 3.2329 2.7481 2.3720 1.4789 1.3050 0.8709 0.8709
0.9817 0.7686 0.7686 0.7675 0.6228 0.6228 0.0485 0.3708 0.3708 0.5576
0.5576 0.5038 0.4681 0.1096 0.4065 0.3544 0.3544 0.3590 0.1492 0.1623
0.1628 0.3120 0.1867 0.1995 0.2147 0.2147 0.2770 0.2770 0.2810 0.2646
0.2347 0.2459 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.30862956
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402768.79217201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54585388
PAW double counting = 61812.90425487 -60191.48693646
entropy T*S EENTRO = 0.00349973
eigenvalues EBANDS = -2336.21614951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08025360 eV
energy without entropy = -417.08375333 energy(sigma->0) = -417.08142018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9870
total energy-change (2. order) :-0.1276556E-01 (-0.1702208E-04)
number of electron 674.0000010 magnetization -0.0414625
augmentation part 200.1567172 magnetization -0.0279374
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.627784 electrons x Angstroem
Tr[quadrupol] -14415.413046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011530 eV
added-field ion interaction -61.480219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29432E-01 rms(broyden)= 0.29414E-01
rms(prec ) = 0.35286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
14.1153 6.5940 3.2475 3.2475 2.8842 2.4970 1.4936 1.3088 0.8708 0.8708
0.9723 0.7921 0.7921 0.8008 0.6267 0.6267 0.5923 0.5923 0.3665 0.3665
0.0485 0.5428 0.4278 0.4278 0.3607 0.3607 0.3701 0.3512 0.1228 0.1495
0.1627 0.1627 0.1842 0.2005 0.2005 0.2128 0.3090 0.2754 0.2754 0.2789
0.2648 0.2349 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.16053242
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402768.83848281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53533837
PAW double counting = 61812.06149691 -60190.64178290
entropy T*S EENTRO = 0.00358607
eigenvalues EBANDS = -2338.02647357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09301916 eV
energy without entropy = -417.09660523 energy(sigma->0) = -417.09421452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8609
total energy-change (2. order) :-0.4129013E-02 (-0.5081265E-05)
number of electron 674.0000010 magnetization 0.0007338
augmentation part 200.1505380 magnetization 0.0198665
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.628451 electrons x Angstroem
Tr[quadrupol] -14415.501464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011554 eV
added-field ion interaction -59.670477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35418E-01 rms(broyden)= 0.35417E-01
rms(prec ) = 0.42191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0300
12.3409 3.6910 3.3265 3.3265 1.5279 1.5279 1.2327 1.2327 0.9023 0.9023
0.9518 0.9518 0.6394 0.6394 0.0475 0.6209 0.6209 0.5613 0.5613 0.3184
0.3184 0.4695 0.4278 0.1117 0.3465 0.3465 0.1630 0.1630 0.1769 0.1918
0.1918 0.2864 0.2864 0.3030 0.2888 0.2118 0.2633 0.2532 0.2372 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.97025051
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.32120117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53299366
PAW double counting = 61811.56559837 -60190.14613818
entropy T*S EENTRO = 0.00311598
eigenvalues EBANDS = -2339.35453369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09714817 eV
energy without entropy = -417.10026416 energy(sigma->0) = -417.09818684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8095
total energy-change (2. order) :-0.1459574E-02 (-0.4456788E-05)
number of electron 674.0000010 magnetization 0.0062604
augmentation part 200.1686586 magnetization -0.0005269
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.626696 electrons x Angstroem
Tr[quadrupol] -14415.464446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011490 eV
added-field ion interaction -59.503837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16887E-01 rms(broyden)= 0.16831E-01
rms(prec ) = 0.20359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0274
12.3832 4.2028 3.1962 3.1962 1.5887 1.5887 1.2512 1.2512 0.8991 0.8991
0.9622 0.9622 0.6360 0.6360 0.6611 0.6611 0.0472 0.5751 0.5751 0.2916
0.2916 0.5079 0.4285 0.1213 0.3654 0.2997 0.2997 0.3345 0.1630 0.1630
0.1770 0.1874 0.1874 0.3104 0.2986 0.2872 0.2632 0.2570 0.2371 0.2371
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.13695492
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.02353433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53570693
PAW double counting = 61811.72951034 -60190.30947846
entropy T*S EENTRO = 0.00457778
eigenvalues EBANDS = -2339.82511126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09860775 eV
energy without entropy = -417.10318553 energy(sigma->0) = -417.10013367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7296
total energy-change (2. order) :-0.1416594E-02 (-0.2442493E-05)
number of electron 674.0000010 magnetization 0.0237086
augmentation part 200.1748191 magnetization 0.0141979
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.625756 electrons x Angstroem
Tr[quadrupol] -14415.554844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011455 eV
added-field ion interaction -57.547559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10664E-01 rms(broyden)= 0.10640E-01
rms(prec ) = 0.12725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
12.4006 4.9191 3.0817 3.0817 1.6375 1.6375 1.2341 1.2341 1.0269 1.0269
0.9032 0.9032 0.7924 0.6516 0.6516 0.0472 0.2985 0.2985 0.6511 0.5784
0.5784 0.5270 0.4246 0.4011 0.1271 0.3137 0.3137 0.3355 0.1634 0.1634
0.1936 0.1936 0.1775 0.1816 0.3104 0.3025 0.2947 0.2867 0.2625 0.2370
0.2370 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.09326759
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.17620078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53631949
PAW double counting = 61811.36136891 -60189.94165949
entropy T*S EENTRO = 0.00507973
eigenvalues EBANDS = -2341.63096614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10002434 eV
energy without entropy = -417.10510408 energy(sigma->0) = -417.10171759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7136
total energy-change (2. order) :-0.9645828E-03 (-0.2129912E-05)
number of electron 674.0000010 magnetization 0.0165734
augmentation part 200.1798138 magnetization 0.0042125
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.625312 electrons x Angstroem
Tr[quadrupol] -14415.547167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011439 eV
added-field ion interaction -57.506683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54928E-02 rms(broyden)= 0.54676E-02
rms(prec ) = 0.65986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0346
12.4060 5.1160 3.0361 3.0361 1.8975 1.5090 1.2031 1.2031 1.2303 1.2303
0.9086 0.9086 0.9233 0.6493 0.6493 0.7003 0.5999 0.5999 0.0473 0.3138
0.3138 0.4830 0.4830 0.4084 0.3568 0.3568 0.1246 0.3448 0.2028 0.2028
0.1627 0.1615 0.1751 0.1776 0.1929 0.2953 0.2953 0.2369 0.2439 0.2506
0.2633 0.2888 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.13415920
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.28025742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53795217
PAW double counting = 61811.24265572 -60189.82425470
entropy T*S EENTRO = 0.00548003
eigenvalues EBANDS = -2341.56949027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10098892 eV
energy without entropy = -417.10646896 energy(sigma->0) = -417.10281560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6674
total energy-change (2. order) :-0.6076554E-03 (-0.9412366E-06)
number of electron 674.0000010 magnetization 0.0059403
augmentation part 200.1822612 magnetization -0.0023115
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.624776 electrons x Angstroem
Tr[quadrupol] -14415.641238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011419 eV
added-field ion interaction -55.593367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28412E-02 rms(broyden)= 0.28276E-02
rms(prec ) = 0.32757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0500
12.4166 5.4602 3.0688 3.0688 2.2699 1.4364 1.4364 1.4183 1.2263 1.2263
0.8907 0.8907 0.8432 0.6625 0.6625 0.7490 0.0474 0.3460 0.3460 0.6006
0.6006 0.5465 0.5465 0.4458 0.4458 0.1256 0.3624 0.3458 0.3458 0.1717
0.1717 0.1621 0.1621 0.1739 0.1799 0.2029 0.2979 0.2979 0.2897 0.2366
0.2439 0.2497 0.2629 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.04749497
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.36663364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53796954
PAW double counting = 61810.89932772 -60189.48170054
entropy T*S EENTRO = 0.00564535
eigenvalues EBANDS = -2343.39646632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10159658 eV
energy without entropy = -417.10724194 energy(sigma->0) = -417.10347837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6492
total energy-change (2. order) :-0.3717716E-03 (-0.5857301E-06)
number of electron 674.0000010 magnetization 0.0120501
augmentation part 200.1836512 magnetization 0.0073768
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.625228 electrons x Angstroem
Tr[quadrupol] -14415.638948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011436 eV
added-field ion interaction -55.633557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16113E-02 rms(broyden)= 0.16053E-02
rms(prec ) = 0.19566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9271
7.5688 5.8653 2.5953 2.4225 1.7348 1.2950 1.2498 1.2498 0.9482 0.9482
0.9776 0.7298 0.7298 0.7589 0.6763 0.6763 0.0457 0.5970 0.4259 0.4259
0.4563 0.0869 0.4203 0.1136 0.3748 0.1628 0.1628 0.1688 0.2134 0.2134
0.2058 0.3521 0.3406 0.3034 0.2965 0.2369 0.2753 0.2706 0.2504 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.00728822
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.39746994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53742662
PAW double counting = 61810.52922960 -60189.11240884
entropy T*S EENTRO = 0.00571067
eigenvalues EBANDS = -2343.32451103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10196835 eV
energy without entropy = -417.10767903 energy(sigma->0) = -417.10387191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5546
total energy-change (2. order) :-0.2610395E-03 (-0.3546738E-06)
number of electron 674.0000010 magnetization 0.0080969
augmentation part 200.1841042 magnetization 0.0026022
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.624952 electrons x Angstroem
Tr[quadrupol] -14415.730402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011426 eV
added-field ion interaction -53.744408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11022E-02 rms(broyden)= 0.10997E-02
rms(prec ) = 0.12767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
7.8992 6.1731 2.5091 2.5091 2.0976 1.4107 1.4107 1.2326 1.0333 0.8925
0.8925 0.7757 0.7757 0.8468 0.7070 0.6273 0.6273 0.0460 0.4017 0.4017
0.4567 0.4225 0.4225 0.0934 0.1076 0.1628 0.1628 0.1687 0.2112 0.2112
0.2051 0.3578 0.3428 0.3145 0.3145 0.2964 0.2367 0.2752 0.2642 0.2510
0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.89644779
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.42163653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53772822
PAW double counting = 61810.42759606 -60189.01051291
entropy T*S EENTRO = 0.00572527
eigenvalues EBANDS = -2345.19034363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10222939 eV
energy without entropy = -417.10795467 energy(sigma->0) = -417.10413782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6396
total energy-change (2. order) :-0.9434386E-04 (-0.5078308E-06)
number of electron 674.0000010 magnetization 0.0092541
augmentation part 200.1846287 magnetization 0.0053910
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.622354 electrons x Angstroem
Tr[quadrupol] -14417.053933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011331 eV
added-field ion interaction -27.524906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25647E-02 rms(broyden)= 0.25636E-02
rms(prec ) = 0.36846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9618
7.8457 6.9690 2.6186 2.6186 2.0296 1.5881 1.5881 0.9168 0.9168 1.0132
0.9785 0.9785 0.7736 0.7736 0.7223 0.6380 0.6380 0.5863 0.0462 0.4832
0.3849 0.3849 0.0331 0.4031 0.4031 0.0939 0.3405 0.3405 0.1627 0.1627
0.1686 0.2123 0.2123 0.2056 0.3096 0.2360 0.2927 0.2493 0.2549 0.2744
0.2794 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.11604457
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.48387319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53746853
PAW double counting = 61810.32987685 -60188.91250597
entropy T*S EENTRO = 0.00575720
eigenvalues EBANDS = -2371.34785808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10232374 eV
energy without entropy = -417.10808094 energy(sigma->0) = -417.10424280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3964
total energy-change (2. order) :-0.6376082E-04 (-0.9734690E-07)
number of electron 674.0000010 magnetization 0.0067692
augmentation part 200.1847091 magnetization 0.0029559
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.622173 electrons x Angstroem
Tr[quadrupol] -14417.713654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011325 eV
added-field ion interaction -14.522639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19921E-02 rms(broyden)= 0.19917E-02
rms(prec ) = 0.28682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9666
7.8487 6.9785 2.7213 2.7213 2.1536 1.6137 1.6137 1.0683 1.0683 0.9347
0.9347 1.0208 0.7366 0.7366 0.7447 0.0463 0.6613 0.6613 0.6372 0.0402
0.4058 0.4058 0.4852 0.4353 0.4059 0.4059 0.0954 0.3567 0.3374 0.1628
0.1628 0.1687 0.1957 0.2204 0.2204 0.3087 0.2944 0.2360 0.2467 0.2766
0.2753 0.2654 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.11831835
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.48200695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53742395
PAW double counting = 61810.36520913 -60188.94820447
entropy T*S EENTRO = 0.00576151
eigenvalues EBANDS = -2384.35165536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10238750 eV
energy without entropy = -417.10814901 energy(sigma->0) = -417.10430800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4910
total energy-change (2. order) :-0.6982330E-04 (-0.1268143E-06)
number of electron 674.0000010 magnetization 0.0050100
augmentation part 200.1848018 magnetization 0.0017911
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.622977 electrons x Angstroem
Tr[quadrupol] -14417.994818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011354 eV
added-field ion interaction -8.965229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51504E-03 rms(broyden)= 0.51352E-03
rms(prec ) = 0.55732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9722
8.0068 7.0026 3.1623 2.6853 2.1817 1.5499 1.5499 1.1887 1.1887 0.9467
0.9467 0.9869 0.7284 0.7284 0.0464 0.7563 0.6680 0.6680 0.6509 0.6509
0.0259 0.3920 0.3920 0.4571 0.0953 0.3977 0.3977 0.3664 0.3493 0.3404
0.1630 0.1630 0.1718 0.1912 0.2186 0.2186 0.2974 0.2974 0.2357 0.2818
0.2706 0.2465 0.2575 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.67569891
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.43042443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53720839
PAW double counting = 61810.37242809 -60188.95579757
entropy T*S EENTRO = 0.00575886
eigenvalues EBANDS = -2389.96009590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10245732 eV
energy without entropy = -417.10821618 energy(sigma->0) = -417.10437694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6190
total energy-change (2. order) :-0.1263722E-03 (-0.3535726E-06)
number of electron 674.0000010 magnetization 0.0021382
augmentation part 200.1847058 magnetization -0.0010004
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.624737 electrons x Angstroem
Tr[quadrupol] -14418.088163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011418 eV
added-field ion interaction -7.126581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22047E-02 rms(broyden)= 0.22043E-02
rms(prec ) = 0.32551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
7.8949 4.8865 2.9151 2.5478 1.7317 1.3561 1.3561 1.1982 1.0416 0.9164
0.9164 0.8978 0.0552 0.0145 0.0321 0.6970 0.6970 0.6583 0.6583 0.5604
0.5604 0.4949 0.4949 0.3969 0.1623 0.1693 0.1703 0.1956 0.3686 0.3644
0.3439 0.3212 0.3018 0.2371 0.2912 0.2461 0.2563 0.2563 0.2692 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.51428209
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.41415492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53715248
PAW double counting = 61810.34709391 -60188.93067850
entropy T*S EENTRO = 0.00574592
eigenvalues EBANDS = -2391.81479101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10258369 eV
energy without entropy = -417.10832961 energy(sigma->0) = -417.10449900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) :-0.2358722E-04 (-0.7615266E-07)
number of electron 674.0000010 magnetization 0.0021476
augmentation part 200.1844322 magnetization -0.0006033
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.625226 electrons x Angstroem
Tr[quadrupol] -14418.090928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011436 eV
added-field ion interaction -7.132167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22084E-02 rms(broyden)= 0.22080E-02
rms(prec ) = 0.32890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9322
7.8978 5.0211 3.0907 2.5752 1.7199 1.3677 1.3677 1.1853 1.0947 1.0947
0.8829 0.8829 0.0538 0.7123 0.7123 0.7114 0.7114 0.0116 0.0352 0.6626
0.4967 0.4967 0.5428 0.3987 0.1624 0.1682 0.1714 0.1956 0.3685 0.3640
0.3429 0.3272 0.3049 0.2374 0.2461 0.2505 0.2568 0.2624 0.2827 0.2769
0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50867891
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.45809413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53697312
PAW double counting = 61810.35140740 -60188.93492054
entropy T*S EENTRO = 0.00574366
eigenvalues EBANDS = -2391.76516204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10260728 eV
energy without entropy = -417.10835094 energy(sigma->0) = -417.10452183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3142
total energy-change (2. order) :-0.3232789E-04 (-0.3658172E-07)
number of electron 674.0000010 magnetization 0.0005848
augmentation part 200.1842812 magnetization -0.0023046
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.625668 electrons x Angstroem
Tr[quadrupol] -14418.093849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011452 eV
added-field ion interaction -7.137208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20936E-02 rms(broyden)= 0.20933E-02
rms(prec ) = 0.31076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9490
8.2394 4.9600 3.4681 2.5897 1.9375 1.3951 1.3951 1.1511 1.1511 1.1854
0.8939 0.8939 0.0529 0.7484 0.7484 0.7509 0.7039 0.7039 0.0111 0.0396
0.5119 0.5119 0.5531 0.4296 0.3972 0.1624 0.1677 0.1717 0.1954 0.2027
0.3685 0.3485 0.3485 0.3196 0.3116 0.2371 0.2898 0.2462 0.2591 0.2591
0.2745 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50362164
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.52356742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53708842
PAW double counting = 61810.32251466 -60188.90603983
entropy T*S EENTRO = 0.00573786
eigenvalues EBANDS = -2391.69476127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10263961 eV
energy without entropy = -417.10837747 energy(sigma->0) = -417.10455223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3443
total energy-change (2. order) :-0.1466942E-04 (-0.5350186E-07)
number of electron 674.0000010 magnetization -0.0010163
augmentation part 200.1839255 magnetization -0.0039147
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.625978 electrons x Angstroem
Tr[quadrupol] -14418.097567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011463 eV
added-field ion interaction -7.140745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18729E-02 rms(broyden)= 0.18723E-02
rms(prec ) = 0.26829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9690
8.7432 4.8313 3.8263 2.6297 2.2197 1.4057 1.4057 1.1458 1.1458 1.1915
1.0257 1.0257 0.7812 0.7516 0.7516 0.0537 0.7062 0.7062 0.0098 0.0400
0.5109 0.5109 0.5462 0.4603 0.4340 0.3968 0.1625 0.1683 0.1706 0.1775
0.1952 0.3622 0.3622 0.3386 0.3188 0.3188 0.2373 0.2897 0.2460 0.2591
0.2591 0.2714 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50007297
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.59326699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53698199
PAW double counting = 61810.31869937 -60188.90212991
entropy T*S EENTRO = 0.00572724
eigenvalues EBANDS = -2391.62150529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10265428 eV
energy without entropy = -417.10838152 energy(sigma->0) = -417.10456336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3874
total energy-change (2. order) :-0.3172289E-04 (-0.7564610E-07)
number of electron 674.0000010 magnetization -0.0020478
augmentation part 200.1835884 magnetization -0.0048107
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.626250 electrons x Angstroem
Tr[quadrupol] -14418.006680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011473 eV
added-field ion interaction -9.012327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17482E-02 rms(broyden)= 0.17476E-02
rms(prec ) = 0.22962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
9.0471 4.8731 4.8731 2.6193 2.2647 1.3789 1.3789 1.3394 1.1209 1.1209
1.1281 1.1281 0.7930 0.7930 0.7282 0.7282 0.6885 0.0575 0.6228 0.5260
0.5260 0.0076 0.0398 0.4986 0.4295 0.4295 0.3857 0.3733 0.1625 0.1696
0.1696 0.1786 0.1940 0.3498 0.3226 0.3226 0.3152 0.2374 0.2894 0.2464
0.2582 0.2582 0.2712 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.62848096
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.67086410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53687602
PAW double counting = 61810.32695504 -60188.91028733
entropy T*S EENTRO = 0.00571730
eigenvalues EBANDS = -2389.67233023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10268600 eV
energy without entropy = -417.10840330 energy(sigma->0) = -417.10459177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3404
total energy-change (2. order) :-0.5324686E-04 (-0.3896773E-07)
number of electron 674.0000010 magnetization -0.0022519
augmentation part 200.1837471 magnetization -0.0044990
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.626579 electrons x Angstroem
Tr[quadrupol] -14417.818598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011486 eV
added-field ion interaction -12.756009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15703E-02 rms(broyden)= 0.15699E-02
rms(prec ) = 0.20767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9597
7.5330 5.3395 3.2298 2.0762 2.0762 1.5136 1.3219 1.3219 1.1017 1.1017
1.0936 0.9530 0.0582 0.7763 0.7061 0.7061 0.6275 0.6275 0.0057 0.0369
0.4940 0.4940 0.4753 0.4194 0.3951 0.1627 0.1718 0.1793 0.2035 0.3549
0.3299 0.3299 0.3168 0.2408 0.2474 0.2920 0.2567 0.2692 0.2692 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.88478655
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.69598789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53693548
PAW double counting = 61810.32426610 -60188.90763621
entropy T*S EENTRO = 0.00572851
eigenvalues EBANDS = -2385.90359813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10273925 eV
energy without entropy = -417.10846775 energy(sigma->0) = -417.10464875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3773
total energy-change (2. order) :-0.3649695E-04 (-0.5690027E-07)
number of electron 674.0000010 magnetization -0.0022451
augmentation part 200.1840318 magnetization -0.0040471
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.626754 electrons x Angstroem
Tr[quadrupol] -14417.630266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011492 eV
added-field ion interaction -16.499548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11280E-02 rms(broyden)= 0.11271E-02
rms(prec ) = 0.14578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9594
7.6683 5.5249 3.2011 2.1967 2.0763 1.3854 1.3854 1.3318 1.1215 1.1215
1.0084 1.0084 0.7777 0.7285 0.6996 0.6996 0.0559 0.6046 0.6046 0.0059
0.0372 0.4977 0.4977 0.4382 0.3972 0.3846 0.1628 0.1730 0.1771 0.2035
0.3403 0.3403 0.3202 0.3139 0.2407 0.2475 0.2864 0.2567 0.2684 0.2684
0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.14124140
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.71683700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53710589
PAW double counting = 61810.31205574 -60188.89539755
entropy T*S EENTRO = 0.00574470
eigenvalues EBANDS = -2382.13945526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10277574 eV
energy without entropy = -417.10852044 energy(sigma->0) = -417.10469064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2727
total energy-change (2. order) :-0.1548698E-04 (-0.1257834E-07)
number of electron 674.0000010 magnetization -0.0018488
augmentation part 200.1840827 magnetization -0.0035945
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.626840 electrons x Angstroem
Tr[quadrupol] -14417.535603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011495 eV
added-field ion interaction -18.372062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10707E-02 rms(broyden)= 0.10701E-02
rms(prec ) = 0.13851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
7.6705 5.6139 3.0050 2.3124 2.0139 1.8390 1.3067 1.2592 1.2592 1.1452
0.9512 0.9210 0.9210 0.0581 0.7821 0.7153 0.7153 0.6448 0.6448 0.0065
0.0389 0.4928 0.4928 0.4556 0.1627 0.1724 0.1724 0.4074 0.3981 0.2001
0.3667 0.3427 0.3250 0.3250 0.2310 0.2971 0.2457 0.2490 0.2601 0.2713
0.2713 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.26872487
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.71798942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53711504
PAW double counting = 61810.31087214 -60188.89423735
entropy T*S EENTRO = 0.00574684
eigenvalues EBANDS = -2380.26578970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10279123 eV
energy without entropy = -417.10853807 energy(sigma->0) = -417.10470684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2691
total energy-change (2. order) :-0.1437141E-04 (-0.1104770E-07)
number of electron 674.0000010 magnetization -0.0014338
augmentation part 200.1841728 magnetization -0.0031398
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.626790 electrons x Angstroem
Tr[quadrupol] -14417.441122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011493 eV
added-field ion interaction -20.240683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90506E-03 rms(broyden)= 0.90433E-03
rms(prec ) = 0.11224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9808
7.7127 6.0849 2.8255 2.8255 2.0173 2.0173 1.3998 1.3998 1.2853 1.1477
1.0043 1.0043 0.9551 0.0616 0.7827 0.7037 0.7037 0.6384 0.6384 0.6460
0.0084 0.0397 0.4846 0.4846 0.4449 0.4025 0.3752 0.1625 0.1727 0.1727
0.1859 0.2000 0.3428 0.3428 0.3257 0.3082 0.2958 0.2442 0.2488 0.2562
0.2702 0.2702 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.40010567
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.71967765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53711956
PAW double counting = 61810.30752161 -60188.89090675
entropy T*S EENTRO = 0.00575223
eigenvalues EBANDS = -2378.39548662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10280560 eV
energy without entropy = -417.10855783 energy(sigma->0) = -417.10472301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2956
total energy-change (2. order) :-0.2789349E-04 (-0.1857291E-07)
number of electron 674.0000010 magnetization -0.0011674
augmentation part 200.1843052 magnetization -0.0027709
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.626798 electrons x Angstroem
Tr[quadrupol] -14417.441463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011494 eV
added-field ion interaction -20.240943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74720E-03 rms(broyden)= 0.74628E-03
rms(prec ) = 0.89759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9871
7.7430 6.1299 3.0763 3.0763 2.0316 2.0316 1.4709 1.4709 1.2728 1.1352
1.0218 1.0218 0.9747 0.0626 0.7875 0.7438 0.6900 0.6900 0.6762 0.6762
0.0106 0.0415 0.4853 0.4853 0.4469 0.1624 0.1723 0.1723 0.1779 0.1997
0.3983 0.3713 0.3713 0.3446 0.3446 0.3284 0.3022 0.2434 0.2482 0.2576
0.2576 0.2660 0.2798 0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.39984522
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.71772938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53712655
PAW double counting = 61810.31130837 -60188.89472264
entropy T*S EENTRO = 0.00575901
eigenvalues EBANDS = -2378.39718697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10283349 eV
energy without entropy = -417.10859251 energy(sigma->0) = -417.10475317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2914
total energy-change (2. order) :-0.1651894E-04 (-0.1689657E-07)
number of electron 674.0000010 magnetization -0.0011046
augmentation part 200.1844748 magnetization -0.0025393
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.626704 electrons x Angstroem
Tr[quadrupol] -14417.536083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011490 eV
added-field ion interaction -18.368068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57034E-03 rms(broyden)= 0.56903E-03
rms(prec ) = 0.66421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0190
7.4437 5.8648 3.1509 3.1509 2.0269 1.7909 1.7909 1.2882 1.0491 1.0491
1.0624 1.0624 0.8423 0.7844 0.0598 0.6836 0.6836 0.5940 0.5940 0.0122
0.0400 0.5214 0.4455 0.4096 0.4039 0.1738 0.1738 0.1753 0.3668 0.2039
0.3472 0.3314 0.3208 0.2938 0.2438 0.2802 0.2756 0.2485 0.2635 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.27272366
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.70295074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53712481
PAW double counting = 61810.31903400 -60188.90241569
entropy T*S EENTRO = 0.00576696
eigenvalues EBANDS = -2380.28489936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10285001 eV
energy without entropy = -417.10861697 energy(sigma->0) = -417.10477233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2541
total energy-change (2. order) :-0.5827278E-05 (-0.4852587E-08)
number of electron 674.0000010 magnetization -0.0011046
augmentation part 200.1844748 magnetization -0.0025393
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.626662 electrons x Angstroem
Tr[quadrupol] -14417.724882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011489 eV
added-field ion interaction -14.627415 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.01337790
Ewald energy TEWEN = 352719.70213303
-Hartree energ DENC = -402769.68321856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53711607
PAW double counting = 61810.32748363 -60188.91085493
entropy T*S EENTRO = 0.00577130
eigenvalues EBANDS = -2384.04529759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10285584 eV
energy without entropy = -417.10862714 energy(sigma->0) = -417.10477961
--------------------------------------------------------------------------------------------------------
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 -73.6014 2 -73.5923 3 -73.5927 4 -73.5945 5 -73.6041
6 -73.5986 7 -73.5989 8 -73.6024 9 -73.6031 10 -73.5911
11 -73.6009 12 -73.5858 13 -73.5984 14 -73.5845 15 -73.6081
16 -73.5981 17 -74.1121 18 -74.1264 19 -74.1161 20 -74.1127
21 -74.1057 22 -74.1183 23 -74.1170 24 -74.1355 25 -74.1194
26 -74.1085 27 -74.1111 28 -74.1102 29 -74.1147 30 -74.1154
31 -74.1133 32 -74.1298 33 -74.1694 34 -74.1107 35 -74.1400
36 -74.1229 37 -74.1021 38 -74.1060 39 -74.1106 40 -74.1067
41 -74.1267 42 -74.1115 43 -74.1148 44 -74.1184 45 -74.1055
46 -74.1162 47 -74.1296 48 -74.1017 49 -73.7550 50 -73.5617
51 -73.6195 52 -73.5833 53 -73.6333 54 -73.5887 55 -73.6144
56 -73.6040 57 -73.5904 58 -73.6094 59 -73.5991 60 -73.6108
61 -73.6278 62 -73.6402 63 -73.6020 64 -73.6102 65 -40.1617
66 -39.8531 67 -39.4270 68 -39.7516 69 -76.7927 70 -75.9894
71 -77.5221 72 -77.4246 73 -95.5904
E-fermi : 0.0523 XC(G=0): -5.1474 alpha+bet : -5.4055
Fermi energy: 0.0522915039
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2724 1.00000
2 -21.8852 1.00000
3 -21.2409 1.00000
4 -20.4989 1.00000
5 -11.3063 1.00000
6 -9.5538 1.00000
7 -8.9979 1.00000
8 -8.3751 1.00000
9 -8.1866 1.00000
10 -7.7181 1.00000
11 -7.7175 1.00000
12 -7.7161 1.00000
13 -7.7090 1.00000
14 -7.7048 1.00000
15 -7.7044 1.00000
16 -7.6289 1.00000
17 -7.5300 1.00000
18 -7.3907 1.00000
19 -7.0792 1.00000
20 -7.0260 1.00000
21 -6.7840 1.00000
22 -6.7833 1.00000
23 -6.7800 1.00000
24 -6.6451 1.00000
25 -6.6403 1.00000
26 -6.6388 1.00000
27 -6.6358 1.00000
28 -6.6308 1.00000
29 -6.6217 1.00000
30 -6.6189 1.00000
31 -6.6148 1.00000
32 -6.6133 1.00000
33 -6.2054 1.00000
34 -6.1773 1.00000
35 -6.1749 1.00000
36 -6.1039 1.00000
37 -5.8880 1.00000
38 -5.8840 1.00000
39 -5.8790 1.00000
40 -5.8755 1.00000
41 -5.8710 1.00000
42 -5.8693 1.00000
43 -5.8668 1.00000
44 -5.8648 1.00000
45 -5.8637 1.00000
46 -5.8619 1.00000
47 -5.8595 1.00000
48 -5.8570 1.00000
49 -5.8538 1.00000
50 -5.8534 1.00000
51 -5.8408 1.00000
52 -5.7751 1.00000
53 -5.7679 1.00000
54 -5.7589 1.00000
55 -5.7124 1.00000
56 -5.7086 1.00000
57 -5.7067 1.00000
58 -5.7043 1.00000
59 -5.7016 1.00000
60 -5.6936 1.00000
61 -5.5311 1.00000
62 -5.5170 1.00000
63 -5.5135 1.00000
64 -5.5119 1.00000
65 -5.5061 1.00000
66 -5.5036 1.00000
67 -5.3950 1.00000
68 -5.3878 1.00000
69 -5.3848 1.00000
70 -5.3830 1.00000
71 -5.3808 1.00000
72 -5.3789 1.00000
73 -5.0524 1.00000
74 -5.0449 1.00000
75 -5.0385 1.00000
76 -5.0372 1.00000
77 -5.0358 1.00000
78 -5.0342 1.00000
79 -4.9724 1.00000
80 -4.9500 1.00000
81 -4.9412 1.00000
82 -4.9304 1.00000
83 -4.8879 1.00000
84 -4.8813 1.00000
85 -4.8738 1.00000
86 -4.8710 1.00000
87 -4.8676 1.00000
88 -4.8434 1.00000
89 -4.8378 1.00000
90 -4.8352 1.00000
91 -4.8316 1.00000
92 -4.8289 1.00000
93 -4.8257 1.00000
94 -4.8037 1.00000
95 -4.7216 1.00000
96 -4.5806 1.00000
97 -4.4397 1.00000
98 -4.4270 1.00000
99 -4.4224 1.00000
100 -4.4213 1.00000
101 -4.4151 1.00000
102 -4.3930 1.00000
103 -4.3771 1.00000
104 -4.3729 1.00000
105 -4.3712 1.00000
106 -4.3655 1.00000
107 -4.3630 1.00000
108 -4.3625 1.00000
109 -4.3599 1.00000
110 -4.3576 1.00000
111 -4.3565 1.00000
112 -4.3541 1.00000
113 -4.3475 1.00000
114 -4.2773 1.00000
115 -4.2349 1.00000
116 -4.2303 1.00000
117 -4.2280 1.00000
118 -4.2256 1.00000
119 -4.2213 1.00000
120 -4.1987 1.00000
121 -4.0835 1.00000
122 -3.9761 1.00000
123 -3.9498 1.00000
124 -3.9408 1.00000
125 -3.9381 1.00000
126 -3.9315 1.00000
127 -3.9269 1.00000
128 -3.9230 1.00000
129 -3.9211 1.00000
130 -3.8985 1.00000
131 -3.8510 1.00000
132 -3.8497 1.00000
133 -3.8460 1.00000
134 -3.8070 1.00000
135 -3.7916 1.00000
136 -3.7852 1.00000
137 -3.7823 1.00000
138 -3.7737 1.00000
139 -3.7699 1.00000
140 -3.7657 1.00000
141 -3.6523 1.00000
142 -3.6387 1.00000
143 -3.6354 1.00000
144 -3.6326 1.00000
145 -3.6298 1.00000
146 -3.6239 1.00000
147 -3.6163 1.00000
148 -3.6142 1.00000
149 -3.6095 1.00000
150 -3.5044 1.00000
151 -3.5031 1.00000
152 -3.4129 1.00000
153 -3.4052 1.00000
154 -3.4040 1.00000
155 -3.4009 1.00000
156 -3.3949 1.00000
157 -3.3896 1.00000
158 -3.3325 1.00000
159 -3.3126 1.00000
160 -3.3100 1.00000
161 -3.3042 1.00000
162 -3.2593 1.00000
163 -3.1512 1.00000
164 -3.1511 1.00000
165 -3.1484 1.00000
166 -3.1464 1.00000
167 -3.1404 1.00000
168 -3.1341 1.00000
169 -3.0534 1.00000
170 -3.0484 1.00000
171 -3.0467 1.00000
172 -3.0409 1.00000
173 -3.0325 1.00000
174 -3.0300 1.00000
175 -3.0185 1.00000
176 -2.9892 1.00000
177 -2.9871 1.00000
178 -2.9762 1.00000
179 -2.9681 1.00000
180 -2.9606 1.00000
181 -2.9552 1.00000
182 -2.9531 1.00000
183 -2.9509 1.00000
184 -2.9489 1.00000
185 -2.9451 1.00000
186 -2.9416 1.00000
187 -2.9387 1.00000
188 -2.9366 1.00000
189 -2.9336 1.00000
190 -2.9327 1.00000
191 -2.9291 1.00000
192 -2.9265 1.00000
193 -2.9193 1.00000
194 -2.9186 1.00000
195 -2.9113 1.00000
196 -2.8817 1.00000
197 -2.8203 1.00000
198 -2.8113 1.00000
199 -2.8074 1.00000
200 -2.8034 1.00000
201 -2.8001 1.00000
202 -2.7829 1.00000
203 -2.7655 1.00000
204 -2.7548 1.00000
205 -2.7416 1.00000
206 -2.7374 1.00000
207 -2.7297 1.00000
208 -2.6883 1.00000
209 -2.6721 1.00000
210 -2.6577 1.00000
211 -2.6508 1.00000
212 -2.6450 1.00000
213 -2.6338 1.00000
214 -2.6255 1.00000
215 -2.6200 1.00000
216 -2.6122 1.00000
217 -2.4361 1.00000
218 -2.3312 1.00000
219 -2.2514 1.00000
220 -2.2473 1.00000
221 -2.2394 1.00000
222 -2.2359 1.00000
223 -2.2333 1.00000
224 -2.2312 1.00000
225 -2.1831 1.00000
226 -2.1795 1.00000
227 -2.1744 1.00000
228 -2.1724 1.00000
229 -2.1674 1.00000
230 -2.1659 1.00000
231 -2.1202 1.00000
232 -2.1188 1.00000
233 -2.1129 1.00000
234 -2.0597 1.00000
235 -2.0458 1.00000
236 -2.0264 1.00000
237 -1.9766 1.00000
238 -1.9735 1.00000
239 -1.9703 1.00000
240 -1.9648 1.00000
241 -1.9614 1.00000
242 -1.9548 1.00000
243 -1.8918 1.00000
244 -1.8823 1.00000
245 -1.8796 1.00000
246 -1.8752 1.00000
247 -1.8108 1.00000
248 -1.7637 1.00000
249 -1.6106 1.00000
250 -1.5958 1.00000
251 -1.5831 1.00000
252 -1.5766 1.00000
253 -1.5755 1.00000
254 -1.5695 1.00000
255 -1.5307 1.00000
256 -1.5256 1.00000
257 -1.5152 1.00000
258 -1.5038 1.00000
259 -1.4963 1.00000
260 -1.4922 1.00000
261 -1.4916 1.00000
262 -1.4867 1.00000
263 -1.4661 1.00000
264 -1.4624 1.00000
265 -1.4595 1.00000
266 -1.4585 1.00000
267 -1.4513 1.00000
268 -1.4446 1.00000
269 -1.3024 1.00000
270 -1.2921 1.00000
271 -1.2872 1.00000
272 -1.2815 1.00000
273 -1.2738 1.00000
274 -1.2702 1.00000
275 -1.2473 1.00000
276 -1.2266 1.00000
277 -1.2213 1.00000
278 -1.2171 1.00000
279 -1.2043 1.00000
280 -1.1782 1.00000
281 -1.1724 1.00000
282 -1.1682 1.00000
283 -1.1658 1.00000
284 -1.1606 1.00000
285 -1.1371 1.00000
286 -1.1332 1.00000
287 -1.0552 1.00000
288 -1.0308 1.00000
289 -1.0146 1.00000
290 -1.0081 1.00000
291 -1.0049 1.00000
292 -0.9975 1.00000
293 -0.9961 1.00000
294 -0.9822 1.00000
295 -0.8952 1.00000
296 -0.8921 1.00000
297 -0.8914 1.00000
298 -0.7158 1.00000
299 -0.7103 1.00000
300 -0.6669 1.00000
301 -0.4981 1.00000
302 -0.4958 1.00000
303 -0.4841 1.00000
304 -0.4818 1.00000
305 -0.4787 1.00000
306 -0.4768 1.00000
307 -0.4208 1.00000
308 -0.4182 1.00000
309 -0.3633 1.00000
310 -0.3008 1.00000
311 -0.2863 1.00000
312 -0.2813 1.00000
313 -0.2759 1.00000
314 -0.2508 1.00000
315 -0.2307 1.00000
316 -0.1693 1.00000
317 -0.1489 1.00000
318 -0.1257 1.00000
319 -0.0808 1.00055
320 -0.0790 1.00065
321 -0.0774 1.00076
322 0.0291 0.84902
323 0.0325 0.80748
324 0.0807 0.09483
325 0.0812 0.09014
326 0.0827 0.07620
327 0.0869 0.04284
328 0.0898 0.02382
329 0.0934 0.00462
330 0.0972 -0.01098
331 0.0979 -0.01354
332 0.1010 -0.02222
333 0.1031 -0.02668
334 0.1087 -0.03380
335 0.1111 -0.03507
336 0.1233 -0.03100
337 0.1518 -0.00825
338 0.1527 -0.00779
339 0.1536 -0.00734
340 0.2880 -0.00000
341 0.3041 -0.00000
342 0.3124 -0.00000
343 0.3176 -0.00000
344 0.3277 -0.00000
345 0.3315 -0.00000
346 0.3337 -0.00000
347 0.3475 -0.00000
348 0.3500 -0.00000
349 0.3514 -0.00000
350 0.3566 -0.00000
351 0.3589 -0.00000
352 0.3603 -0.00000
353 0.3952 -0.00000
354 0.4617 -0.00000
355 0.6316 -0.00000
356 0.6327 -0.00000
357 0.6369 -0.00000
358 0.6640 -0.00000
359 0.6648 -0.00000
360 0.6655 -0.00000
361 0.7427 -0.00000
362 0.9955 -0.00000
363 1.0051 -0.00000
364 1.0361 -0.00000
365 2.1162 0.00000
366 2.1178 0.00000
367 2.1187 0.00000
368 2.1197 0.00000
369 2.1217 0.00000
370 2.1237 0.00000
371 2.3567 0.00000
372 2.3960 0.00000
373 2.4099 0.00000
374 2.4204 0.00000
375 2.4324 0.00000
376 2.4397 0.00000
377 2.4617 0.00000
378 2.4860 0.00000
379 2.5770 0.00000
380 2.6414 0.00000
381 2.6536 0.00000
382 2.6570 0.00000
383 2.6584 0.00000
384 2.6838 0.00000
385 2.7080 0.00000
386 2.7850 0.00000
387 2.7932 0.00000
388 2.8034 0.00000
389 3.1275 0.00000
390 3.1352 0.00000
391 3.1424 0.00000
392 3.7235 0.00000
393 3.7494 0.00000
394 3.7614 0.00000
395 3.7700 0.00000
396 3.8029 0.00000
397 3.8510 0.00000
398 3.9794 0.00000
399 4.5092 0.00000
400 4.6095 0.00000
401 4.6191 0.00000
402 4.6617 0.00000
403 4.7142 0.00000
404 4.7319 0.00000
405 4.8444 0.00000
406 5.0633 0.00000
407 5.2453 0.00000
408 5.4691 0.00000
409 5.5808 0.00000
410 5.6053 0.00000
411 5.6112 0.00000
412 5.6313 0.00000
413 5.6678 0.00000
414 5.6974 0.00000
415 5.7282 0.00000
416 5.8205 0.00000
417 5.9667 0.00000
418 6.0167 0.00000
419 6.0599 0.00000
420 6.1011 0.00000
421 6.1503 0.00000
422 6.1591 0.00000
423 6.1796 0.00000
424 6.2232 0.00000
425 6.2683 0.00000
426 6.3080 0.00000
427 6.5017 0.00000
428 6.5622 0.00000
429 6.5948 0.00000
430 6.6133 0.00000
431 6.6515 0.00000
432 6.7004 0.00000
433 6.7141 0.00000
434 6.7672 0.00000
435 6.7768 0.00000
436 6.7864 0.00000
437 6.9183 0.00000
438 7.1711 0.00000
439 7.2386 0.00000
440 7.2674 0.00000
441 7.2868 0.00000
442 7.3244 0.00000
443 7.3532 0.00000
444 7.3937 0.00000
445 7.4193 0.00000
446 7.4486 0.00000
447 7.5032 0.00000
448 7.5483 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2723 1.00000
2 -21.8851 1.00000
3 -21.2408 1.00000
4 -20.4988 1.00000
5 -11.3062 1.00000
6 -9.3117 1.00000
7 -8.9976 1.00000
8 -8.6256 1.00000
9 -8.3745 1.00000
10 -8.0180 1.00000
11 -8.0150 1.00000
12 -7.9488 1.00000
13 -7.6317 1.00000
14 -7.5320 1.00000
15 -7.3925 1.00000
16 -7.3085 1.00000
17 -7.1274 1.00000
18 -7.1266 1.00000
19 -6.9982 1.00000
20 -6.8376 1.00000
21 -6.7964 1.00000
22 -6.7920 1.00000
23 -6.7878 1.00000
24 -6.7801 1.00000
25 -6.6132 1.00000
26 -6.6108 1.00000
27 -6.5551 1.00000
28 -6.4541 1.00000
29 -6.4520 1.00000
30 -6.4172 1.00000
31 -6.3893 1.00000
32 -6.3874 1.00000
33 -6.3031 1.00000
34 -6.2841 1.00000
35 -6.2566 1.00000
36 -6.1846 1.00000
37 -6.1722 1.00000
38 -6.1629 1.00000
39 -6.1099 1.00000
40 -6.0598 1.00000
41 -6.0508 1.00000
42 -6.0347 1.00000
43 -6.0240 1.00000
44 -6.0152 1.00000
45 -5.9144 1.00000
46 -5.9061 1.00000
47 -5.8980 1.00000
48 -5.8593 1.00000
49 -5.8132 1.00000
50 -5.8054 1.00000
51 -5.7409 1.00000
52 -5.7380 1.00000
53 -5.7154 1.00000
54 -5.7070 1.00000
55 -5.6897 1.00000
56 -5.6817 1.00000
57 -5.6689 1.00000
58 -5.6633 1.00000
59 -5.6547 1.00000
60 -5.6500 1.00000
61 -5.6445 1.00000
62 -5.6354 1.00000
63 -5.6303 1.00000
64 -5.6281 1.00000
65 -5.5546 1.00000
66 -5.5476 1.00000
67 -5.4819 1.00000
68 -5.4758 1.00000
69 -5.4185 1.00000
70 -5.3911 1.00000
71 -5.3797 1.00000
72 -5.3120 1.00000
73 -5.3002 1.00000
74 -5.2902 1.00000
75 -5.2881 1.00000
76 -5.2233 1.00000
77 -5.2221 1.00000
78 -5.1041 1.00000
79 -5.0987 1.00000
80 -5.0032 1.00000
81 -4.9879 1.00000
82 -4.9391 1.00000
83 -4.9240 1.00000
84 -4.8970 1.00000
85 -4.8851 1.00000
86 -4.8651 1.00000
87 -4.8357 1.00000
88 -4.7842 1.00000
89 -4.7763 1.00000
90 -4.7574 1.00000
91 -4.7517 1.00000
92 -4.7324 1.00000
93 -4.7171 1.00000
94 -4.6992 1.00000
95 -4.6877 1.00000
96 -4.6718 1.00000
97 -4.6427 1.00000
98 -4.5961 1.00000
99 -4.5800 1.00000
100 -4.5447 1.00000
101 -4.5226 1.00000
102 -4.4804 1.00000
103 -4.4748 1.00000
104 -4.4651 1.00000
105 -4.4433 1.00000
106 -4.4334 1.00000
107 -4.4106 1.00000
108 -4.3991 1.00000
109 -4.3679 1.00000
110 -4.3250 1.00000
111 -4.3153 1.00000
112 -4.2843 1.00000
113 -4.2738 1.00000
114 -4.2542 1.00000
115 -4.2317 1.00000
116 -4.2013 1.00000
117 -4.1927 1.00000
118 -4.1553 1.00000
119 -4.0907 1.00000
120 -4.0644 1.00000
121 -4.0616 1.00000
122 -4.0472 1.00000
123 -4.0211 1.00000
124 -4.0114 1.00000
125 -3.9533 1.00000
126 -3.9396 1.00000
127 -3.8745 1.00000
128 -3.8609 1.00000
129 -3.8588 1.00000
130 -3.8527 1.00000
131 -3.8334 1.00000
132 -3.8138 1.00000
133 -3.7657 1.00000
134 -3.7557 1.00000
135 -3.7506 1.00000
136 -3.7445 1.00000
137 -3.7367 1.00000
138 -3.7049 1.00000
139 -3.6872 1.00000
140 -3.6754 1.00000
141 -3.6563 1.00000
142 -3.6492 1.00000
143 -3.6325 1.00000
144 -3.6247 1.00000
145 -3.5932 1.00000
146 -3.5840 1.00000
147 -3.5542 1.00000
148 -3.4741 1.00000
149 -3.4630 1.00000
150 -3.4520 1.00000
151 -3.4470 1.00000
152 -3.4410 1.00000
153 -3.4336 1.00000
154 -3.4112 1.00000
155 -3.3937 1.00000
156 -3.3635 1.00000
157 -3.3533 1.00000
158 -3.3506 1.00000
159 -3.3257 1.00000
160 -3.3204 1.00000
161 -3.3064 1.00000
162 -3.2896 1.00000
163 -3.2708 1.00000
164 -3.2529 1.00000
165 -3.2391 1.00000
166 -3.2364 1.00000
167 -3.2285 1.00000
168 -3.2121 1.00000
169 -3.1945 1.00000
170 -3.1791 1.00000
171 -3.1729 1.00000
172 -3.1591 1.00000
173 -3.1300 1.00000
174 -3.1217 1.00000
175 -3.1066 1.00000
176 -3.0884 1.00000
177 -3.0792 1.00000
178 -3.0736 1.00000
179 -3.0634 1.00000
180 -3.0486 1.00000
181 -3.0408 1.00000
182 -3.0252 1.00000
183 -3.0087 1.00000
184 -2.9771 1.00000
185 -2.9575 1.00000
186 -2.9465 1.00000
187 -2.9332 1.00000
188 -2.9198 1.00000
189 -2.9157 1.00000
190 -2.9041 1.00000
191 -2.8909 1.00000
192 -2.8894 1.00000
193 -2.8822 1.00000
194 -2.8746 1.00000
195 -2.8664 1.00000
196 -2.8512 1.00000
197 -2.8475 1.00000
198 -2.8403 1.00000
199 -2.7933 1.00000
200 -2.7745 1.00000
201 -2.7394 1.00000
202 -2.6918 1.00000
203 -2.6672 1.00000
204 -2.6323 1.00000
205 -2.5977 1.00000
206 -2.5850 1.00000
207 -2.5768 1.00000
208 -2.5636 1.00000
209 -2.5443 1.00000
210 -2.4813 1.00000
211 -2.4638 1.00000
212 -2.4611 1.00000
213 -2.4537 1.00000
214 -2.4435 1.00000
215 -2.4244 1.00000
216 -2.3030 1.00000
217 -2.2942 1.00000
218 -2.2871 1.00000
219 -2.2780 1.00000
220 -2.2514 1.00000
221 -2.2298 1.00000
222 -2.1313 1.00000
223 -2.1285 1.00000
224 -2.1240 1.00000
225 -2.1180 1.00000
226 -2.1118 1.00000
227 -2.1097 1.00000
228 -2.1059 1.00000
229 -2.0926 1.00000
230 -2.0816 1.00000
231 -2.0776 1.00000
232 -2.0604 1.00000
233 -2.0435 1.00000
234 -2.0236 1.00000
235 -2.0086 1.00000
236 -1.9988 1.00000
237 -1.9896 1.00000
238 -1.9210 1.00000
239 -1.9114 1.00000
240 -1.9032 1.00000
241 -1.8930 1.00000
242 -1.8616 1.00000
243 -1.8464 1.00000
244 -1.8084 1.00000
245 -1.7748 1.00000
246 -1.7356 1.00000
247 -1.7106 1.00000
248 -1.6839 1.00000
249 -1.6667 1.00000
250 -1.6615 1.00000
251 -1.6415 1.00000
252 -1.6237 1.00000
253 -1.5558 1.00000
254 -1.5345 1.00000
255 -1.5266 1.00000
256 -1.4986 1.00000
257 -1.4561 1.00000
258 -1.4495 1.00000
259 -1.3694 1.00000
260 -1.3463 1.00000
261 -1.3407 1.00000
262 -1.3261 1.00000
263 -1.3133 1.00000
264 -1.3072 1.00000
265 -1.2931 1.00000
266 -1.2578 1.00000
267 -1.2486 1.00000
268 -1.1792 1.00000
269 -1.1598 1.00000
270 -1.1417 1.00000
271 -1.1379 1.00000
272 -1.1255 1.00000
273 -1.1198 1.00000
274 -1.0865 1.00000
275 -1.0676 1.00000
276 -1.0612 1.00000
277 -1.0543 1.00000
278 -1.0474 1.00000
279 -1.0431 1.00000
280 -1.0337 1.00000
281 -1.0113 1.00000
282 -1.0070 1.00000
283 -0.9761 1.00000
284 -0.9653 1.00000
285 -0.9519 1.00000
286 -0.9258 1.00000
287 -0.9163 1.00000
288 -0.8946 1.00000
289 -0.8789 1.00000
290 -0.8503 1.00000
291 -0.8399 1.00000
292 -0.7988 1.00000
293 -0.7843 1.00000
294 -0.7823 1.00000
295 -0.7789 1.00000
296 -0.7699 1.00000
297 -0.7282 1.00000
298 -0.6266 1.00000
299 -0.6183 1.00000
300 -0.5808 1.00000
301 -0.5683 1.00000
302 -0.5603 1.00000
303 -0.5542 1.00000
304 -0.5271 1.00000
305 -0.5084 1.00000
306 -0.4897 1.00000
307 -0.4511 1.00000
308 -0.4423 1.00000
309 -0.4244 1.00000
310 -0.3974 1.00000
311 -0.3788 1.00000
312 -0.3735 1.00000
313 -0.3577 1.00000
314 -0.3258 1.00000
315 -0.3135 1.00000
316 -0.3095 1.00000
317 -0.2689 1.00000
318 -0.2605 1.00000
319 -0.2557 1.00000
320 -0.2306 1.00000
321 -0.2033 1.00000
322 -0.1904 1.00000
323 -0.1606 1.00000
324 -0.1521 1.00000
325 -0.1378 1.00000
326 -0.1331 1.00000
327 -0.1261 1.00000
328 -0.1176 1.00001
329 -0.1094 1.00002
330 -0.0802 1.00058
331 -0.0772 1.00077
332 -0.0705 1.00140
333 -0.0637 1.00249
334 -0.0570 1.00419
335 -0.0503 1.00674
336 -0.0287 1.02216
337 0.0407 0.68980
338 0.0597 0.37676
339 0.0657 0.28191
340 0.0705 0.21393
341 0.1059 -0.03111
342 0.1177 -0.03448
343 0.1199 -0.03336
344 0.1301 -0.02511
345 0.1352 -0.02041
346 0.1409 -0.01549
347 0.1449 -0.01251
348 0.1668 -0.00280
349 0.1682 -0.00250
350 0.2830 -0.00000
351 0.3257 -0.00000
352 0.3374 -0.00000
353 0.3560 -0.00000
354 0.3607 -0.00000
355 0.3847 -0.00000
356 0.3908 -0.00000
357 0.4001 -0.00000
358 0.5979 -0.00000
359 0.7081 -0.00000
360 0.7268 -0.00000
361 0.7307 -0.00000
362 0.8217 -0.00000
363 0.8675 -0.00000
364 0.9053 -0.00000
365 0.9211 -0.00000
366 0.9944 -0.00000
367 1.5326 0.00000
368 1.6662 0.00000
369 1.6711 0.00000
370 1.7471 0.00000
371 1.8301 0.00000
372 1.9279 0.00000
373 1.9871 0.00000
374 2.0353 0.00000
375 2.0392 0.00000
376 2.1235 0.00000
377 2.2087 0.00000
378 2.3661 0.00000
379 2.3719 0.00000
380 2.5466 0.00000
381 2.5571 0.00000
382 2.9920 0.00000
383 3.0248 0.00000
384 3.0533 0.00000
385 3.0882 0.00000
386 3.2329 0.00000
387 3.3195 0.00000
388 3.5809 0.00000
389 3.5842 0.00000
390 3.6153 0.00000
391 3.6400 0.00000
392 3.9982 0.00000
393 4.0160 0.00000
394 4.0793 0.00000
395 4.1992 0.00000
396 4.2335 0.00000
397 4.3100 0.00000
398 4.3611 0.00000
399 4.3899 0.00000
400 4.5006 0.00000
401 4.5290 0.00000
402 4.6320 0.00000
403 4.8323 0.00000
404 5.3060 0.00000
405 5.3143 0.00000
406 5.3488 0.00000
407 5.4446 0.00000
408 5.4990 0.00000
409 5.5338 0.00000
410 5.5699 0.00000
411 5.6351 0.00000
412 5.6725 0.00000
413 5.7187 0.00000
414 5.7517 0.00000
415 5.7701 0.00000
416 5.8135 0.00000
417 5.9526 0.00000
418 5.9842 0.00000
419 6.0082 0.00000
420 6.0719 0.00000
421 6.1308 0.00000
422 6.1836 0.00000
423 6.2278 0.00000
424 6.2440 0.00000
425 6.2510 0.00000
426 6.2641 0.00000
427 6.3080 0.00000
428 6.3248 0.00000
429 6.3399 0.00000
430 6.3809 0.00000
431 6.4227 0.00000
432 6.6066 0.00000
433 6.6600 0.00000
434 6.7268 0.00000
435 6.8110 0.00000
436 6.8463 0.00000
437 6.9012 0.00000
438 6.9561 0.00000
439 6.9931 0.00000
440 7.0202 0.00000
441 7.0293 0.00000
442 7.0507 0.00000
443 7.0917 0.00000
444 7.1188 0.00000
445 7.1498 0.00000
446 7.1964 0.00000
447 7.2061 0.00000
448 7.3000 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2723 1.00000
2 -21.8852 1.00000
3 -21.2408 1.00000
4 -20.4988 1.00000
5 -11.3062 1.00000
6 -9.3116 1.00000
7 -8.9975 1.00000
8 -8.6265 1.00000
9 -8.3740 1.00000
10 -8.0173 1.00000
11 -8.0149 1.00000
12 -7.9487 1.00000
13 -7.6318 1.00000
14 -7.5315 1.00000
15 -7.3928 1.00000
16 -7.3098 1.00000
17 -7.1273 1.00000
18 -7.1259 1.00000
19 -6.9998 1.00000
20 -6.8376 1.00000
21 -6.7967 1.00000
22 -6.7944 1.00000
23 -6.7833 1.00000
24 -6.7802 1.00000
25 -6.6119 1.00000
26 -6.6092 1.00000
27 -6.5554 1.00000
28 -6.4546 1.00000
29 -6.4524 1.00000
30 -6.4212 1.00000
31 -6.3889 1.00000
32 -6.3861 1.00000
33 -6.2920 1.00000
34 -6.2839 1.00000
35 -6.2572 1.00000
36 -6.1839 1.00000
37 -6.1697 1.00000
38 -6.1670 1.00000
39 -6.1270 1.00000
40 -6.0606 1.00000
41 -6.0505 1.00000
42 -6.0398 1.00000
43 -6.0239 1.00000
44 -6.0165 1.00000
45 -5.9160 1.00000
46 -5.9104 1.00000
47 -5.8894 1.00000
48 -5.8433 1.00000
49 -5.8086 1.00000
50 -5.8045 1.00000
51 -5.7424 1.00000
52 -5.7396 1.00000
53 -5.7160 1.00000
54 -5.7114 1.00000
55 -5.6927 1.00000
56 -5.6867 1.00000
57 -5.6696 1.00000
58 -5.6565 1.00000
59 -5.6517 1.00000
60 -5.6481 1.00000
61 -5.6388 1.00000
62 -5.6367 1.00000
63 -5.6320 1.00000
64 -5.6245 1.00000
65 -5.5586 1.00000
66 -5.5510 1.00000
67 -5.4813 1.00000
68 -5.4784 1.00000
69 -5.4160 1.00000
70 -5.3896 1.00000
71 -5.3836 1.00000
72 -5.3113 1.00000
73 -5.3023 1.00000
74 -5.2918 1.00000
75 -5.2882 1.00000
76 -5.2244 1.00000
77 -5.2222 1.00000
78 -5.1041 1.00000
79 -5.1026 1.00000
80 -4.9991 1.00000
81 -4.9878 1.00000
82 -4.9267 1.00000
83 -4.9239 1.00000
84 -4.8957 1.00000
85 -4.8875 1.00000
86 -4.8717 1.00000
87 -4.8447 1.00000
88 -4.7824 1.00000
89 -4.7799 1.00000
90 -4.7593 1.00000
91 -4.7488 1.00000
92 -4.7279 1.00000
93 -4.7077 1.00000
94 -4.7019 1.00000
95 -4.6831 1.00000
96 -4.6746 1.00000
97 -4.6580 1.00000
98 -4.5873 1.00000
99 -4.5819 1.00000
100 -4.5408 1.00000
101 -4.5227 1.00000
102 -4.4974 1.00000
103 -4.4751 1.00000
104 -4.4605 1.00000
105 -4.4419 1.00000
106 -4.4392 1.00000
107 -4.4222 1.00000
108 -4.3981 1.00000
109 -4.3387 1.00000
110 -4.3216 1.00000
111 -4.3192 1.00000
112 -4.2883 1.00000
113 -4.2772 1.00000
114 -4.2571 1.00000
115 -4.2183 1.00000
116 -4.2022 1.00000
117 -4.1984 1.00000
118 -4.1551 1.00000
119 -4.0933 1.00000
120 -4.0646 1.00000
121 -4.0552 1.00000
122 -4.0492 1.00000
123 -4.0206 1.00000
124 -4.0122 1.00000
125 -3.9554 1.00000
126 -3.9398 1.00000
127 -3.8743 1.00000
128 -3.8643 1.00000
129 -3.8591 1.00000
130 -3.8459 1.00000
131 -3.8232 1.00000
132 -3.8144 1.00000
133 -3.7616 1.00000
134 -3.7570 1.00000
135 -3.7503 1.00000
136 -3.7476 1.00000
137 -3.7370 1.00000
138 -3.7095 1.00000
139 -3.6883 1.00000
140 -3.6761 1.00000
141 -3.6606 1.00000
142 -3.6482 1.00000
143 -3.6319 1.00000
144 -3.6247 1.00000
145 -3.5939 1.00000
146 -3.5706 1.00000
147 -3.5538 1.00000
148 -3.4742 1.00000
149 -3.4620 1.00000
150 -3.4558 1.00000
151 -3.4487 1.00000
152 -3.4426 1.00000
153 -3.4338 1.00000
154 -3.4136 1.00000
155 -3.3864 1.00000
156 -3.3635 1.00000
157 -3.3521 1.00000
158 -3.3348 1.00000
159 -3.3232 1.00000
160 -3.3133 1.00000
161 -3.2991 1.00000
162 -3.2866 1.00000
163 -3.2785 1.00000
164 -3.2542 1.00000
165 -3.2439 1.00000
166 -3.2365 1.00000
167 -3.2328 1.00000
168 -3.2048 1.00000
169 -3.1962 1.00000
170 -3.1802 1.00000
171 -3.1762 1.00000
172 -3.1618 1.00000
173 -3.1241 1.00000
174 -3.1190 1.00000
175 -3.0982 1.00000
176 -3.0873 1.00000
177 -3.0810 1.00000
178 -3.0756 1.00000
179 -3.0662 1.00000
180 -3.0571 1.00000
181 -3.0388 1.00000
182 -3.0301 1.00000
183 -3.0190 1.00000
184 -2.9706 1.00000
185 -2.9593 1.00000
186 -2.9507 1.00000
187 -2.9358 1.00000
188 -2.9215 1.00000
189 -2.9190 1.00000
190 -2.9003 1.00000
191 -2.8918 1.00000
192 -2.8837 1.00000
193 -2.8794 1.00000
194 -2.8726 1.00000
195 -2.8661 1.00000
196 -2.8548 1.00000
197 -2.8452 1.00000
198 -2.8403 1.00000
199 -2.7956 1.00000
200 -2.7756 1.00000
201 -2.7585 1.00000
202 -2.6770 1.00000
203 -2.6715 1.00000
204 -2.6611 1.00000
205 -2.5942 1.00000
206 -2.5899 1.00000
207 -2.5740 1.00000
208 -2.5677 1.00000
209 -2.5315 1.00000
210 -2.5147 1.00000
211 -2.4654 1.00000
212 -2.4616 1.00000
213 -2.4543 1.00000
214 -2.4309 1.00000
215 -2.3943 1.00000
216 -2.3020 1.00000
217 -2.2887 1.00000
218 -2.2864 1.00000
219 -2.2796 1.00000
220 -2.2772 1.00000
221 -2.2360 1.00000
222 -2.1321 1.00000
223 -2.1307 1.00000
224 -2.1229 1.00000
225 -2.1185 1.00000
226 -2.1138 1.00000
227 -2.1114 1.00000
228 -2.1064 1.00000
229 -2.1015 1.00000
230 -2.0821 1.00000
231 -2.0761 1.00000
232 -2.0596 1.00000
233 -2.0426 1.00000
234 -2.0136 1.00000
235 -2.0087 1.00000
236 -1.9954 1.00000
237 -1.9852 1.00000
238 -1.9188 1.00000
239 -1.9139 1.00000
240 -1.9018 1.00000
241 -1.8996 1.00000
242 -1.8574 1.00000
243 -1.8428 1.00000
244 -1.7923 1.00000
245 -1.7577 1.00000
246 -1.7358 1.00000
247 -1.7065 1.00000
248 -1.6997 1.00000
249 -1.6686 1.00000
250 -1.6482 1.00000
251 -1.6391 1.00000
252 -1.6298 1.00000
253 -1.5550 1.00000
254 -1.5447 1.00000
255 -1.5239 1.00000
256 -1.5166 1.00000
257 -1.4540 1.00000
258 -1.4496 1.00000
259 -1.3650 1.00000
260 -1.3538 1.00000
261 -1.3444 1.00000
262 -1.3265 1.00000
263 -1.3107 1.00000
264 -1.3068 1.00000
265 -1.2853 1.00000
266 -1.2564 1.00000
267 -1.2500 1.00000
268 -1.1729 1.00000
269 -1.1635 1.00000
270 -1.1378 1.00000
271 -1.1353 1.00000
272 -1.1217 1.00000
273 -1.1187 1.00000
274 -1.0867 1.00000
275 -1.0820 1.00000
276 -1.0618 1.00000
277 -1.0545 1.00000
278 -1.0517 1.00000
279 -1.0416 1.00000
280 -1.0384 1.00000
281 -1.0117 1.00000
282 -1.0061 1.00000
283 -0.9838 1.00000
284 -0.9749 1.00000
285 -0.9457 1.00000
286 -0.9298 1.00000
287 -0.9224 1.00000
288 -0.8906 1.00000
289 -0.8710 1.00000
290 -0.8475 1.00000
291 -0.8398 1.00000
292 -0.7976 1.00000
293 -0.7865 1.00000
294 -0.7815 1.00000
295 -0.7759 1.00000
296 -0.7658 1.00000
297 -0.7455 1.00000
298 -0.6311 1.00000
299 -0.6166 1.00000
300 -0.5828 1.00000
301 -0.5695 1.00000
302 -0.5601 1.00000
303 -0.5433 1.00000
304 -0.5185 1.00000
305 -0.5103 1.00000
306 -0.4872 1.00000
307 -0.4562 1.00000
308 -0.4443 1.00000
309 -0.4255 1.00000
310 -0.3849 1.00000
311 -0.3791 1.00000
312 -0.3680 1.00000
313 -0.3577 1.00000
314 -0.3269 1.00000
315 -0.3114 1.00000
316 -0.3053 1.00000
317 -0.2730 1.00000
318 -0.2592 1.00000
319 -0.2548 1.00000
320 -0.2311 1.00000
321 -0.1984 1.00000
322 -0.1923 1.00000
323 -0.1639 1.00000
324 -0.1577 1.00000
325 -0.1356 1.00000
326 -0.1336 1.00000
327 -0.1243 1.00000
328 -0.1148 1.00001
329 -0.1095 1.00002
330 -0.0828 1.00045
331 -0.0753 1.00092
332 -0.0700 1.00147
333 -0.0671 1.00189
334 -0.0519 1.00605
335 -0.0446 1.00971
336 -0.0185 1.03117
337 0.0421 0.66889
338 0.0590 0.38681
339 0.0673 0.25795
340 0.0737 0.17143
341 0.1083 -0.03352
342 0.1176 -0.03453
343 0.1193 -0.03371
344 0.1285 -0.02657
345 0.1337 -0.02177
346 0.1362 -0.01955
347 0.1454 -0.01217
348 0.1670 -0.00275
349 0.1687 -0.00241
350 0.2979 -0.00000
351 0.3057 -0.00000
352 0.3269 -0.00000
353 0.3582 -0.00000
354 0.3628 -0.00000
355 0.3860 -0.00000
356 0.3980 -0.00000
357 0.4008 -0.00000
358 0.5895 -0.00000
359 0.7078 -0.00000
360 0.7265 -0.00000
361 0.7307 -0.00000
362 0.8399 -0.00000
363 0.8592 -0.00000
364 0.9090 -0.00000
365 0.9260 -0.00000
366 0.9921 -0.00000
367 1.5324 0.00000
368 1.6659 0.00000
369 1.6671 0.00000
370 1.7393 0.00000
371 1.8358 0.00000
372 1.9436 0.00000
373 1.9762 0.00000
374 2.0355 0.00000
375 2.0359 0.00000
376 2.1458 0.00000
377 2.2060 0.00000
378 2.3593 0.00000
379 2.3690 0.00000
380 2.5410 0.00000
381 2.5499 0.00000
382 2.9990 0.00000
383 3.0219 0.00000
384 3.0484 0.00000
385 3.0795 0.00000
386 3.2237 0.00000
387 3.3264 0.00000
388 3.5800 0.00000
389 3.5839 0.00000
390 3.6047 0.00000
391 3.6317 0.00000
392 3.9991 0.00000
393 4.0369 0.00000
394 4.0620 0.00000
395 4.2023 0.00000
396 4.2264 0.00000
397 4.3129 0.00000
398 4.3614 0.00000
399 4.3747 0.00000
400 4.5137 0.00000
401 4.5298 0.00000
402 4.6717 0.00000
403 4.9221 0.00000
404 5.1724 0.00000
405 5.3100 0.00000
406 5.3159 0.00000
407 5.3427 0.00000
408 5.4512 0.00000
409 5.5179 0.00000
410 5.5645 0.00000
411 5.6245 0.00000
412 5.6745 0.00000
413 5.7323 0.00000
414 5.7644 0.00000
415 5.8186 0.00000
416 5.9178 0.00000
417 5.9734 0.00000
418 5.9880 0.00000
419 6.0451 0.00000
420 6.1174 0.00000
421 6.1794 0.00000
422 6.1992 0.00000
423 6.2171 0.00000
424 6.2464 0.00000
425 6.2523 0.00000
426 6.2638 0.00000
427 6.2957 0.00000
428 6.3152 0.00000
429 6.3314 0.00000
430 6.3721 0.00000
431 6.4071 0.00000
432 6.5834 0.00000
433 6.6766 0.00000
434 6.7496 0.00000
435 6.8273 0.00000
436 6.8652 0.00000
437 6.9236 0.00000
438 6.9603 0.00000
439 6.9880 0.00000
440 7.0141 0.00000
441 7.0356 0.00000
442 7.0587 0.00000
443 7.0674 0.00000
444 7.1258 0.00000
445 7.1484 0.00000
446 7.1813 0.00000
447 7.2053 0.00000
448 7.2578 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2723 1.00000
2 -21.8852 1.00000
3 -21.2407 1.00000
4 -20.4988 1.00000
5 -11.3062 1.00000
6 -9.3119 1.00000
7 -8.9976 1.00000
8 -8.6266 1.00000
9 -8.3733 1.00000
10 -8.0172 1.00000
11 -8.0162 1.00000
12 -7.9482 1.00000
13 -7.6320 1.00000
14 -7.5317 1.00000
15 -7.3939 1.00000
16 -7.3056 1.00000
17 -7.1271 1.00000
18 -7.1254 1.00000
19 -7.0001 1.00000
20 -6.8364 1.00000
21 -6.7976 1.00000
22 -6.7933 1.00000
23 -6.7889 1.00000
24 -6.7835 1.00000
25 -6.6133 1.00000
26 -6.6102 1.00000
27 -6.5546 1.00000
28 -6.4556 1.00000
29 -6.4517 1.00000
30 -6.4158 1.00000
31 -6.3884 1.00000
32 -6.3859 1.00000
33 -6.2985 1.00000
34 -6.2840 1.00000
35 -6.2549 1.00000
36 -6.1900 1.00000
37 -6.1717 1.00000
38 -6.1631 1.00000
39 -6.1100 1.00000
40 -6.0607 1.00000
41 -6.0549 1.00000
42 -6.0364 1.00000
43 -6.0222 1.00000
44 -6.0101 1.00000
45 -5.9164 1.00000
46 -5.9115 1.00000
47 -5.8959 1.00000
48 -5.8580 1.00000
49 -5.8104 1.00000
50 -5.8028 1.00000
51 -5.7394 1.00000
52 -5.7369 1.00000
53 -5.7133 1.00000
54 -5.7096 1.00000
55 -5.6910 1.00000
56 -5.6830 1.00000
57 -5.6709 1.00000
58 -5.6623 1.00000
59 -5.6518 1.00000
60 -5.6473 1.00000
61 -5.6403 1.00000
62 -5.6352 1.00000
63 -5.6322 1.00000
64 -5.6289 1.00000
65 -5.5559 1.00000
66 -5.5459 1.00000
67 -5.4828 1.00000
68 -5.4777 1.00000
69 -5.4176 1.00000
70 -5.3894 1.00000
71 -5.3848 1.00000
72 -5.3075 1.00000
73 -5.3041 1.00000
74 -5.2914 1.00000
75 -5.2877 1.00000
76 -5.2237 1.00000
77 -5.2228 1.00000
78 -5.1034 1.00000
79 -5.0995 1.00000
80 -4.9986 1.00000
81 -4.9854 1.00000
82 -4.9528 1.00000
83 -4.9327 1.00000
84 -4.8942 1.00000
85 -4.8733 1.00000
86 -4.8713 1.00000
87 -4.8427 1.00000
88 -4.7819 1.00000
89 -4.7769 1.00000
90 -4.7606 1.00000
91 -4.7548 1.00000
92 -4.7219 1.00000
93 -4.7138 1.00000
94 -4.6969 1.00000
95 -4.6827 1.00000
96 -4.6739 1.00000
97 -4.6451 1.00000
98 -4.5994 1.00000
99 -4.5768 1.00000
100 -4.5450 1.00000
101 -4.5170 1.00000
102 -4.4782 1.00000
103 -4.4734 1.00000
104 -4.4689 1.00000
105 -4.4444 1.00000
106 -4.4384 1.00000
107 -4.4080 1.00000
108 -4.3984 1.00000
109 -4.3655 1.00000
110 -4.3228 1.00000
111 -4.3154 1.00000
112 -4.2879 1.00000
113 -4.2796 1.00000
114 -4.2531 1.00000
115 -4.2285 1.00000
116 -4.2016 1.00000
117 -4.1898 1.00000
118 -4.1563 1.00000
119 -4.0871 1.00000
120 -4.0690 1.00000
121 -4.0642 1.00000
122 -4.0470 1.00000
123 -4.0216 1.00000
124 -4.0138 1.00000
125 -3.9522 1.00000
126 -3.9409 1.00000
127 -3.8747 1.00000
128 -3.8637 1.00000
129 -3.8572 1.00000
130 -3.8529 1.00000
131 -3.8238 1.00000
132 -3.8090 1.00000
133 -3.7753 1.00000
134 -3.7602 1.00000
135 -3.7508 1.00000
136 -3.7404 1.00000
137 -3.7308 1.00000
138 -3.7026 1.00000
139 -3.6852 1.00000
140 -3.6784 1.00000
141 -3.6658 1.00000
142 -3.6514 1.00000
143 -3.6317 1.00000
144 -3.6265 1.00000
145 -3.5988 1.00000
146 -3.5807 1.00000
147 -3.5524 1.00000
148 -3.4738 1.00000
149 -3.4608 1.00000
150 -3.4528 1.00000
151 -3.4479 1.00000
152 -3.4405 1.00000
153 -3.4332 1.00000
154 -3.4134 1.00000
155 -3.3836 1.00000
156 -3.3638 1.00000
157 -3.3536 1.00000
158 -3.3360 1.00000
159 -3.3243 1.00000
160 -3.3162 1.00000
161 -3.3050 1.00000
162 -3.2844 1.00000
163 -3.2745 1.00000
164 -3.2543 1.00000
165 -3.2470 1.00000
166 -3.2379 1.00000
167 -3.2331 1.00000
168 -3.2074 1.00000
169 -3.1994 1.00000
170 -3.1856 1.00000
171 -3.1789 1.00000
172 -3.1557 1.00000
173 -3.1239 1.00000
174 -3.1122 1.00000
175 -3.1057 1.00000
176 -3.0898 1.00000
177 -3.0863 1.00000
178 -3.0719 1.00000
179 -3.0611 1.00000
180 -3.0473 1.00000
181 -3.0422 1.00000
182 -3.0267 1.00000
183 -3.0055 1.00000
184 -2.9719 1.00000
185 -2.9597 1.00000
186 -2.9531 1.00000
187 -2.9343 1.00000
188 -2.9212 1.00000
189 -2.9179 1.00000
190 -2.9036 1.00000
191 -2.8928 1.00000
192 -2.8821 1.00000
193 -2.8802 1.00000
194 -2.8685 1.00000
195 -2.8615 1.00000
196 -2.8552 1.00000
197 -2.8483 1.00000
198 -2.8361 1.00000
199 -2.7870 1.00000
200 -2.7744 1.00000
201 -2.7507 1.00000
202 -2.6825 1.00000
203 -2.6753 1.00000
204 -2.6429 1.00000
205 -2.5919 1.00000
206 -2.5855 1.00000
207 -2.5737 1.00000
208 -2.5647 1.00000
209 -2.5450 1.00000
210 -2.5183 1.00000
211 -2.4702 1.00000
212 -2.4651 1.00000
213 -2.4547 1.00000
214 -2.4301 1.00000
215 -2.4141 1.00000
216 -2.3031 1.00000
217 -2.2935 1.00000
218 -2.2886 1.00000
219 -2.2858 1.00000
220 -2.2497 1.00000
221 -2.2377 1.00000
222 -2.1324 1.00000
223 -2.1290 1.00000
224 -2.1205 1.00000
225 -2.1184 1.00000
226 -2.1144 1.00000
227 -2.1085 1.00000
228 -2.1030 1.00000
229 -2.1015 1.00000
230 -2.0887 1.00000
231 -2.0718 1.00000
232 -2.0533 1.00000
233 -2.0431 1.00000
234 -2.0169 1.00000
235 -2.0093 1.00000
236 -1.9973 1.00000
237 -1.9898 1.00000
238 -1.9229 1.00000
239 -1.9171 1.00000
240 -1.8954 1.00000
241 -1.8823 1.00000
242 -1.8588 1.00000
243 -1.8402 1.00000
244 -1.8224 1.00000
245 -1.7547 1.00000
246 -1.7345 1.00000
247 -1.7014 1.00000
248 -1.6952 1.00000
249 -1.6666 1.00000
250 -1.6495 1.00000
251 -1.6456 1.00000
252 -1.6366 1.00000
253 -1.5550 1.00000
254 -1.5438 1.00000
255 -1.5208 1.00000
256 -1.5120 1.00000
257 -1.4531 1.00000
258 -1.4489 1.00000
259 -1.3714 1.00000
260 -1.3499 1.00000
261 -1.3442 1.00000
262 -1.3242 1.00000
263 -1.3171 1.00000
264 -1.3040 1.00000
265 -1.2914 1.00000
266 -1.2590 1.00000
267 -1.2381 1.00000
268 -1.1737 1.00000
269 -1.1548 1.00000
270 -1.1422 1.00000
271 -1.1364 1.00000
272 -1.1315 1.00000
273 -1.1168 1.00000
274 -1.0823 1.00000
275 -1.0790 1.00000
276 -1.0597 1.00000
277 -1.0529 1.00000
278 -1.0482 1.00000
279 -1.0388 1.00000
280 -1.0336 1.00000
281 -1.0103 1.00000
282 -1.0069 1.00000
283 -0.9824 1.00000
284 -0.9744 1.00000
285 -0.9407 1.00000
286 -0.9371 1.00000
287 -0.9181 1.00000
288 -0.8987 1.00000
289 -0.8831 1.00000
290 -0.8468 1.00000
291 -0.8440 1.00000
292 -0.7940 1.00000
293 -0.7848 1.00000
294 -0.7816 1.00000
295 -0.7778 1.00000
296 -0.7624 1.00000
297 -0.7354 1.00000
298 -0.6235 1.00000
299 -0.6117 1.00000
300 -0.6026 1.00000
301 -0.5734 1.00000
302 -0.5620 1.00000
303 -0.5490 1.00000
304 -0.5147 1.00000
305 -0.5077 1.00000
306 -0.4913 1.00000
307 -0.4545 1.00000
308 -0.4422 1.00000
309 -0.4221 1.00000
310 -0.3857 1.00000
311 -0.3796 1.00000
312 -0.3735 1.00000
313 -0.3559 1.00000
314 -0.3256 1.00000
315 -0.3150 1.00000
316 -0.3129 1.00000
317 -0.2698 1.00000
318 -0.2589 1.00000
319 -0.2570 1.00000
320 -0.2321 1.00000
321 -0.2043 1.00000
322 -0.1882 1.00000
323 -0.1599 1.00000
324 -0.1520 1.00000
325 -0.1418 1.00000
326 -0.1352 1.00000
327 -0.1224 1.00000
328 -0.1174 1.00001
329 -0.1119 1.00002
330 -0.0826 1.00046
331 -0.0750 1.00095
332 -0.0685 1.00167
333 -0.0658 1.00210
334 -0.0604 1.00323
335 -0.0423 1.01118
336 -0.0264 1.02426
337 0.0433 0.64964
338 0.0587 0.39199
339 0.0676 0.25425
340 0.0737 0.17169
341 0.1092 -0.03418
342 0.1200 -0.03334
343 0.1275 -0.02743
344 0.1332 -0.02224
345 0.1346 -0.02095
346 0.1388 -0.01727
347 0.1421 -0.01461
348 0.1680 -0.00255
349 0.1687 -0.00241
350 0.3064 -0.00000
351 0.3251 -0.00000
352 0.3295 -0.00000
353 0.3500 -0.00000
354 0.3541 -0.00000
355 0.3855 -0.00000
356 0.3926 -0.00000
357 0.4010 -0.00000
358 0.5834 -0.00000
359 0.7130 -0.00000
360 0.7283 -0.00000
361 0.7290 -0.00000
362 0.8386 -0.00000
363 0.8591 -0.00000
364 0.9118 -0.00000
365 0.9158 -0.00000
366 0.9855 -0.00000
367 1.5327 0.00000
368 1.6660 0.00000
369 1.6716 0.00000
370 1.7310 0.00000
371 1.8437 0.00000
372 1.9459 0.00000
373 1.9733 0.00000
374 2.0342 0.00000
375 2.0376 0.00000
376 2.1411 0.00000
377 2.2109 0.00000
378 2.3580 0.00000
379 2.3681 0.00000
380 2.5417 0.00000
381 2.5515 0.00000
382 3.0026 0.00000
383 3.0325 0.00000
384 3.0507 0.00000
385 3.0729 0.00000
386 3.2156 0.00000
387 3.3419 0.00000
388 3.5815 0.00000
389 3.5844 0.00000
390 3.5983 0.00000
391 3.6429 0.00000
392 3.9988 0.00000
393 4.0362 0.00000
394 4.0664 0.00000
395 4.1718 0.00000
396 4.2428 0.00000
397 4.3130 0.00000
398 4.3495 0.00000
399 4.3762 0.00000
400 4.5125 0.00000
401 4.5288 0.00000
402 4.6700 0.00000
403 4.8921 0.00000
404 5.2025 0.00000
405 5.3033 0.00000
406 5.3148 0.00000
407 5.3973 0.00000
408 5.4485 0.00000
409 5.5171 0.00000
410 5.5772 0.00000
411 5.6406 0.00000
412 5.6874 0.00000
413 5.7347 0.00000
414 5.7609 0.00000
415 5.8156 0.00000
416 5.8510 0.00000
417 5.9640 0.00000
418 6.0121 0.00000
419 6.0331 0.00000
420 6.0830 0.00000
421 6.1767 0.00000
422 6.1960 0.00000
423 6.2100 0.00000
424 6.2444 0.00000
425 6.2500 0.00000
426 6.2603 0.00000
427 6.2829 0.00000
428 6.2880 0.00000
429 6.3498 0.00000
430 6.3671 0.00000
431 6.4185 0.00000
432 6.6110 0.00000
433 6.6768 0.00000
434 6.7294 0.00000
435 6.8087 0.00000
436 6.8794 0.00000
437 6.9198 0.00000
438 6.9606 0.00000
439 6.9851 0.00000
440 7.0120 0.00000
441 7.0236 0.00000
442 7.0404 0.00000
443 7.0838 0.00000
444 7.1271 0.00000
445 7.1652 0.00000
446 7.1939 0.00000
447 7.2199 0.00000
448 7.2742 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2724 1.00000
2 -21.8852 1.00000
3 -21.2408 1.00000
4 -20.4988 1.00000
5 -11.3062 1.00000
6 -9.0160 1.00000
7 -8.8449 1.00000
8 -8.8374 1.00000
9 -8.8292 1.00000
10 -8.3732 1.00000
11 -7.6341 1.00000
12 -7.5545 1.00000
13 -7.5040 1.00000
14 -7.4964 1.00000
15 -7.4842 1.00000
16 -7.3894 1.00000
17 -7.1473 1.00000
18 -7.1425 1.00000
19 -7.1410 1.00000
20 -6.6845 1.00000
21 -6.6820 1.00000
22 -6.6730 1.00000
23 -6.6644 1.00000
24 -6.6607 1.00000
25 -6.6587 1.00000
26 -6.4199 1.00000
27 -6.3945 1.00000
28 -6.3843 1.00000
29 -6.3694 1.00000
30 -6.3684 1.00000
31 -6.3622 1.00000
32 -6.3214 1.00000
33 -6.3122 1.00000
34 -6.3075 1.00000
35 -6.3052 1.00000
36 -6.3017 1.00000
37 -6.2991 1.00000
38 -6.2147 1.00000
39 -6.1728 1.00000
40 -6.1622 1.00000
41 -6.1595 1.00000
42 -6.1523 1.00000
43 -6.1488 1.00000
44 -6.1127 1.00000
45 -6.1083 1.00000
46 -6.1020 1.00000
47 -6.0388 1.00000
48 -5.8651 1.00000
49 -5.8620 1.00000
50 -5.8581 1.00000
51 -5.8570 1.00000
52 -5.8557 1.00000
53 -5.8501 1.00000
54 -5.7412 1.00000
55 -5.7349 1.00000
56 -5.7284 1.00000
57 -5.6823 1.00000
58 -5.6676 1.00000
59 -5.6632 1.00000
60 -5.6605 1.00000
61 -5.6551 1.00000
62 -5.6397 1.00000
63 -5.3846 1.00000
64 -5.3825 1.00000
65 -5.3724 1.00000
66 -5.3657 1.00000
67 -5.3612 1.00000
68 -5.3586 1.00000
69 -5.3557 1.00000
70 -5.3528 1.00000
71 -5.3444 1.00000
72 -5.3283 1.00000
73 -5.3179 1.00000
74 -5.3165 1.00000
75 -5.2297 1.00000
76 -5.2266 1.00000
77 -5.2189 1.00000
78 -5.2136 1.00000
79 -5.2107 1.00000
80 -5.2098 1.00000
81 -5.1133 1.00000
82 -5.0962 1.00000
83 -5.0864 1.00000
84 -4.9180 1.00000
85 -4.8924 1.00000
86 -4.8743 1.00000
87 -4.8340 1.00000
88 -4.8039 1.00000
89 -4.7601 1.00000
90 -4.7507 1.00000
91 -4.7431 1.00000
92 -4.7408 1.00000
93 -4.7377 1.00000
94 -4.7344 1.00000
95 -4.7207 1.00000
96 -4.7162 1.00000
97 -4.7123 1.00000
98 -4.7032 1.00000
99 -4.6969 1.00000
100 -4.5967 1.00000
101 -4.5955 1.00000
102 -4.5930 1.00000
103 -4.5013 1.00000
104 -4.4602 1.00000
105 -4.4073 1.00000
106 -4.4034 1.00000
107 -4.3939 1.00000
108 -4.3870 1.00000
109 -4.3816 1.00000
110 -4.3742 1.00000
111 -4.3286 1.00000
112 -4.2476 1.00000
113 -4.2437 1.00000
114 -4.2421 1.00000
115 -4.1338 1.00000
116 -4.1288 1.00000
117 -4.1044 1.00000
118 -4.0869 1.00000
119 -4.0326 1.00000
120 -4.0261 1.00000
121 -4.0226 1.00000
122 -4.0139 1.00000
123 -4.0104 1.00000
124 -4.0075 1.00000
125 -4.0036 1.00000
126 -4.0007 1.00000
127 -3.9979 1.00000
128 -3.9942 1.00000
129 -3.9854 1.00000
130 -3.9689 1.00000
131 -3.7561 1.00000
132 -3.7259 1.00000
133 -3.7162 1.00000
134 -3.7077 1.00000
135 -3.6938 1.00000
136 -3.6870 1.00000
137 -3.6856 1.00000
138 -3.6813 1.00000
139 -3.6546 1.00000
140 -3.6343 1.00000
141 -3.6231 1.00000
142 -3.5576 1.00000
143 -3.5508 1.00000
144 -3.5475 1.00000
145 -3.5409 1.00000
146 -3.5357 1.00000
147 -3.5276 1.00000
148 -3.4824 1.00000
149 -3.4593 1.00000
150 -3.4479 1.00000
151 -3.4412 1.00000
152 -3.4399 1.00000
153 -3.4358 1.00000
154 -3.4320 1.00000
155 -3.4286 1.00000
156 -3.4041 1.00000
157 -3.3879 1.00000
158 -3.3757 1.00000
159 -3.3739 1.00000
160 -3.3633 1.00000
161 -3.3604 1.00000
162 -3.3378 1.00000
163 -3.3139 1.00000
164 -3.3052 1.00000
165 -3.2935 1.00000
166 -3.2507 1.00000
167 -3.2360 1.00000
168 -3.2318 1.00000
169 -3.1882 1.00000
170 -3.1666 1.00000
171 -3.1632 1.00000
172 -3.1574 1.00000
173 -3.1506 1.00000
174 -3.1473 1.00000
175 -3.1411 1.00000
176 -3.1400 1.00000
177 -3.1365 1.00000
178 -3.1110 1.00000
179 -3.1050 1.00000
180 -3.0974 1.00000
181 -3.0763 1.00000
182 -3.0638 1.00000
183 -3.0603 1.00000
184 -3.0496 1.00000
185 -3.0323 1.00000
186 -3.0109 1.00000
187 -3.0045 1.00000
188 -2.9925 1.00000
189 -2.9741 1.00000
190 -2.9696 1.00000
191 -2.9222 1.00000
192 -2.9014 1.00000
193 -2.8822 1.00000
194 -2.8325 1.00000
195 -2.8271 1.00000
196 -2.8246 1.00000
197 -2.8153 1.00000
198 -2.7945 1.00000
199 -2.7240 1.00000
200 -2.7121 1.00000
201 -2.7071 1.00000
202 -2.7000 1.00000
203 -2.6768 1.00000
204 -2.6614 1.00000
205 -2.6411 1.00000
206 -2.5917 1.00000
207 -2.5608 1.00000
208 -2.5563 1.00000
209 -2.5305 1.00000
210 -2.5238 1.00000
211 -2.4353 1.00000
212 -2.4179 1.00000
213 -2.4044 1.00000
214 -2.1623 1.00000
215 -2.1601 1.00000
216 -2.1509 1.00000
217 -2.0841 1.00000
218 -2.0753 1.00000
219 -2.0725 1.00000
220 -2.0689 1.00000
221 -2.0639 1.00000
222 -2.0596 1.00000
223 -2.0406 1.00000
224 -2.0299 1.00000
225 -2.0227 1.00000
226 -1.9901 1.00000
227 -1.9750 1.00000
228 -1.9675 1.00000
229 -1.9590 1.00000
230 -1.9314 1.00000
231 -1.9291 1.00000
232 -1.9170 1.00000
233 -1.9144 1.00000
234 -1.9105 1.00000
235 -1.9066 1.00000
236 -1.8830 1.00000
237 -1.8746 1.00000
238 -1.8684 1.00000
239 -1.8133 1.00000
240 -1.8011 1.00000
241 -1.7925 1.00000
242 -1.7848 1.00000
243 -1.7722 1.00000
244 -1.7707 1.00000
245 -1.7619 1.00000
246 -1.7319 1.00000
247 -1.6789 1.00000
248 -1.6547 1.00000
249 -1.6513 1.00000
250 -1.6466 1.00000
251 -1.6406 1.00000
252 -1.6237 1.00000
253 -1.6189 1.00000
254 -1.6131 1.00000
255 -1.6026 1.00000
256 -1.5912 1.00000
257 -1.5647 1.00000
258 -1.5538 1.00000
259 -1.5487 1.00000
260 -1.5315 1.00000
261 -1.5108 1.00000
262 -1.3283 1.00000
263 -1.3000 1.00000
264 -1.2558 1.00000
265 -1.2093 1.00000
266 -1.2002 1.00000
267 -1.1922 1.00000
268 -1.1526 1.00000
269 -1.1477 1.00000
270 -1.1417 1.00000
271 -1.1371 1.00000
272 -1.1235 1.00000
273 -1.1147 1.00000
274 -1.0424 1.00000
275 -1.0361 1.00000
276 -1.0141 1.00000
277 -0.9416 1.00000
278 -0.9331 1.00000
279 -0.9306 1.00000
280 -0.9268 1.00000
281 -0.9239 1.00000
282 -0.9205 1.00000
283 -0.9085 1.00000
284 -0.8910 1.00000
285 -0.8726 1.00000
286 -0.8148 1.00000
287 -0.7973 1.00000
288 -0.7811 1.00000
289 -0.7750 1.00000
290 -0.7710 1.00000
291 -0.7681 1.00000
292 -0.7613 1.00000
293 -0.7581 1.00000
294 -0.7542 1.00000
295 -0.7477 1.00000
296 -0.7378 1.00000
297 -0.7281 1.00000
298 -0.7239 1.00000
299 -0.7176 1.00000
300 -0.7089 1.00000
301 -0.6679 1.00000
302 -0.6333 1.00000
303 -0.5918 1.00000
304 -0.5575 1.00000
305 -0.4786 1.00000
306 -0.4737 1.00000
307 -0.4670 1.00000
308 -0.4599 1.00000
309 -0.4542 1.00000
310 -0.4360 1.00000
311 -0.3608 1.00000
312 -0.3563 1.00000
313 -0.3510 1.00000
314 -0.2874 1.00000
315 -0.2806 1.00000
316 -0.2784 1.00000
317 -0.2773 1.00000
318 -0.2627 1.00000
319 -0.2576 1.00000
320 -0.2452 1.00000
321 -0.2433 1.00000
322 -0.2267 1.00000
323 -0.1898 1.00000
324 -0.1805 1.00000
325 -0.1779 1.00000
326 -0.1752 1.00000
327 -0.1701 1.00000
328 -0.1580 1.00000
329 -0.1389 1.00000
330 -0.1326 1.00000
331 -0.1267 1.00000
332 -0.1207 1.00001
333 -0.1164 1.00001
334 -0.1148 1.00001
335 -0.1127 1.00002
336 -0.1095 1.00002
337 -0.1026 1.00005
338 -0.0964 1.00011
339 -0.0893 1.00023
340 -0.0751 1.00094
341 -0.0693 1.00156
342 -0.0547 1.00495
343 -0.0014 1.03113
344 0.1154 -0.03525
345 0.1628 -0.00382
346 0.1662 -0.00295
347 0.1704 -0.00210
348 0.1735 -0.00161
349 0.1786 -0.00103
350 0.1922 -0.00028
351 0.2161 -0.00002
352 0.2261 -0.00001
353 0.2286 -0.00000
354 0.4983 -0.00000
355 0.5023 -0.00000
356 0.5143 -0.00000
357 0.5157 -0.00000
358 0.5198 -0.00000
359 0.5240 -0.00000
360 0.7289 -0.00000
361 0.7348 -0.00000
362 0.7423 -0.00000
363 0.7455 -0.00000
364 0.7499 -0.00000
365 0.7511 -0.00000
366 0.8495 -0.00000
367 0.8806 -0.00000
368 0.9082 -0.00000
369 1.2561 -0.00000
370 1.2772 -0.00000
371 1.3777 -0.00000
372 1.7563 0.00000
373 1.7779 0.00000
374 1.7840 0.00000
375 1.7900 0.00000
376 1.8362 0.00000
377 1.8989 0.00000
378 2.7819 0.00000
379 2.8053 0.00000
380 2.8559 0.00000
381 2.9361 0.00000
382 2.9780 0.00000
383 3.0510 0.00000
384 3.3524 0.00000
385 3.3548 0.00000
386 3.3624 0.00000
387 3.8213 0.00000
388 3.8333 0.00000
389 3.8380 0.00000
390 3.9924 0.00000
391 4.0445 0.00000
392 4.0618 0.00000
393 4.0667 0.00000
394 4.0804 0.00000
395 4.1029 0.00000
396 4.1754 0.00000
397 4.2901 0.00000
398 4.3033 0.00000
399 4.3232 0.00000
400 4.6960 0.00000
401 4.7045 0.00000
402 4.7184 0.00000
403 4.7389 0.00000
404 4.8168 0.00000
405 4.9526 0.00000
406 5.0014 0.00000
407 5.0082 0.00000
408 5.0974 0.00000
409 5.3532 0.00000
410 5.4575 0.00000
411 5.5410 0.00000
412 5.6206 0.00000
413 5.7253 0.00000
414 5.7472 0.00000
415 5.7635 0.00000
416 5.8427 0.00000
417 6.0079 0.00000
418 6.1173 0.00000
419 6.1399 0.00000
420 6.1519 0.00000
421 6.1546 0.00000
422 6.1785 0.00000
423 6.2343 0.00000
424 6.2571 0.00000
425 6.2870 0.00000
426 6.3262 0.00000
427 6.3932 0.00000
428 6.5192 0.00000
429 6.5701 0.00000
430 6.5905 0.00000
431 6.6314 0.00000
432 6.6699 0.00000
433 6.7002 0.00000
434 6.7117 0.00000
435 6.7724 0.00000
436 6.8068 0.00000
437 6.8672 0.00000
438 6.9039 0.00000
439 6.9178 0.00000
440 7.0957 0.00000
441 7.1122 0.00000
442 7.1774 0.00000
443 7.1944 0.00000
444 7.2487 0.00000
445 7.2909 0.00000
446 7.3235 0.00000
447 7.4995 0.00000
448 7.5461 0.00000
Fermi energy: 0.0522915039
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2715 1.00000
2 -21.8842 1.00000
3 -21.2410 1.00000
4 -20.4990 1.00000
5 -11.3040 1.00000
6 -9.5538 1.00000
7 -8.9977 1.00000
8 -8.3750 1.00000
9 -8.1866 1.00000
10 -7.7181 1.00000
11 -7.7174 1.00000
12 -7.7162 1.00000
13 -7.7090 1.00000
14 -7.7048 1.00000
15 -7.7044 1.00000
16 -7.6260 1.00000
17 -7.5292 1.00000
18 -7.3900 1.00000
19 -7.0792 1.00000
20 -7.0260 1.00000
21 -6.7840 1.00000
22 -6.7833 1.00000
23 -6.7800 1.00000
24 -6.6451 1.00000
25 -6.6403 1.00000
26 -6.6388 1.00000
27 -6.6358 1.00000
28 -6.6308 1.00000
29 -6.6217 1.00000
30 -6.6189 1.00000
31 -6.6148 1.00000
32 -6.6133 1.00000
33 -6.2054 1.00000
34 -6.1774 1.00000
35 -6.1749 1.00000
36 -6.1039 1.00000
37 -5.8881 1.00000
38 -5.8840 1.00000
39 -5.8791 1.00000
40 -5.8756 1.00000
41 -5.8710 1.00000
42 -5.8693 1.00000
43 -5.8668 1.00000
44 -5.8648 1.00000
45 -5.8638 1.00000
46 -5.8619 1.00000
47 -5.8596 1.00000
48 -5.8570 1.00000
49 -5.8538 1.00000
50 -5.8534 1.00000
51 -5.8409 1.00000
52 -5.7751 1.00000
53 -5.7679 1.00000
54 -5.7589 1.00000
55 -5.7125 1.00000
56 -5.7086 1.00000
57 -5.7067 1.00000
58 -5.7043 1.00000
59 -5.7017 1.00000
60 -5.6936 1.00000
61 -5.5311 1.00000
62 -5.5171 1.00000
63 -5.5135 1.00000
64 -5.5120 1.00000
65 -5.5061 1.00000
66 -5.5036 1.00000
67 -5.3951 1.00000
68 -5.3878 1.00000
69 -5.3849 1.00000
70 -5.3830 1.00000
71 -5.3808 1.00000
72 -5.3789 1.00000
73 -5.0524 1.00000
74 -5.0450 1.00000
75 -5.0385 1.00000
76 -5.0372 1.00000
77 -5.0358 1.00000
78 -5.0342 1.00000
79 -4.9724 1.00000
80 -4.9500 1.00000
81 -4.9413 1.00000
82 -4.9304 1.00000
83 -4.8879 1.00000
84 -4.8813 1.00000
85 -4.8738 1.00000
86 -4.8710 1.00000
87 -4.8676 1.00000
88 -4.8434 1.00000
89 -4.8378 1.00000
90 -4.8352 1.00000
91 -4.8316 1.00000
92 -4.8289 1.00000
93 -4.8257 1.00000
94 -4.8023 1.00000
95 -4.7210 1.00000
96 -4.5807 1.00000
97 -4.4398 1.00000
98 -4.4270 1.00000
99 -4.4224 1.00000
100 -4.4214 1.00000
101 -4.4151 1.00000
102 -4.3931 1.00000
103 -4.3771 1.00000
104 -4.3729 1.00000
105 -4.3712 1.00000
106 -4.3655 1.00000
107 -4.3630 1.00000
108 -4.3625 1.00000
109 -4.3599 1.00000
110 -4.3576 1.00000
111 -4.3565 1.00000
112 -4.3541 1.00000
113 -4.3476 1.00000
114 -4.2773 1.00000
115 -4.2349 1.00000
116 -4.2303 1.00000
117 -4.2280 1.00000
118 -4.2256 1.00000
119 -4.2213 1.00000
120 -4.1987 1.00000
121 -4.0830 1.00000
122 -3.9762 1.00000
123 -3.9499 1.00000
124 -3.9408 1.00000
125 -3.9381 1.00000
126 -3.9315 1.00000
127 -3.9270 1.00000
128 -3.9230 1.00000
129 -3.9212 1.00000
130 -3.8985 1.00000
131 -3.8510 1.00000
132 -3.8498 1.00000
133 -3.8460 1.00000
134 -3.8071 1.00000
135 -3.7916 1.00000
136 -3.7852 1.00000
137 -3.7823 1.00000
138 -3.7738 1.00000
139 -3.7699 1.00000
140 -3.7658 1.00000
141 -3.6523 1.00000
142 -3.6387 1.00000
143 -3.6355 1.00000
144 -3.6327 1.00000
145 -3.6298 1.00000
146 -3.6239 1.00000
147 -3.6163 1.00000
148 -3.6142 1.00000
149 -3.6095 1.00000
150 -3.5045 1.00000
151 -3.5032 1.00000
152 -3.4129 1.00000
153 -3.4052 1.00000
154 -3.4040 1.00000
155 -3.4009 1.00000
156 -3.3949 1.00000
157 -3.3897 1.00000
158 -3.3326 1.00000
159 -3.3127 1.00000
160 -3.3100 1.00000
161 -3.3043 1.00000
162 -3.2586 1.00000
163 -3.1512 1.00000
164 -3.1511 1.00000
165 -3.1485 1.00000
166 -3.1464 1.00000
167 -3.1404 1.00000
168 -3.1342 1.00000
169 -3.0535 1.00000
170 -3.0485 1.00000
171 -3.0467 1.00000
172 -3.0409 1.00000
173 -3.0325 1.00000
174 -3.0300 1.00000
175 -3.0185 1.00000
176 -2.9892 1.00000
177 -2.9871 1.00000
178 -2.9762 1.00000
179 -2.9681 1.00000
180 -2.9607 1.00000
181 -2.9552 1.00000
182 -2.9532 1.00000
183 -2.9510 1.00000
184 -2.9489 1.00000
185 -2.9451 1.00000
186 -2.9416 1.00000
187 -2.9388 1.00000
188 -2.9366 1.00000
189 -2.9336 1.00000
190 -2.9328 1.00000
191 -2.9292 1.00000
192 -2.9265 1.00000
193 -2.9194 1.00000
194 -2.9186 1.00000
195 -2.9113 1.00000
196 -2.8818 1.00000
197 -2.8204 1.00000
198 -2.8113 1.00000
199 -2.8074 1.00000
200 -2.8035 1.00000
201 -2.8001 1.00000
202 -2.7829 1.00000
203 -2.7655 1.00000
204 -2.7548 1.00000
205 -2.7416 1.00000
206 -2.7374 1.00000
207 -2.7297 1.00000
208 -2.6883 1.00000
209 -2.6721 1.00000
210 -2.6577 1.00000
211 -2.6508 1.00000
212 -2.6450 1.00000
213 -2.6338 1.00000
214 -2.6256 1.00000
215 -2.6200 1.00000
216 -2.6122 1.00000
217 -2.4362 1.00000
218 -2.3313 1.00000
219 -2.2514 1.00000
220 -2.2473 1.00000
221 -2.2395 1.00000
222 -2.2359 1.00000
223 -2.2334 1.00000
224 -2.2312 1.00000
225 -2.1831 1.00000
226 -2.1795 1.00000
227 -2.1744 1.00000
228 -2.1725 1.00000
229 -2.1674 1.00000
230 -2.1659 1.00000
231 -2.1202 1.00000
232 -2.1189 1.00000
233 -2.1130 1.00000
234 -2.0597 1.00000
235 -2.0459 1.00000
236 -2.0264 1.00000
237 -1.9767 1.00000
238 -1.9735 1.00000
239 -1.9704 1.00000
240 -1.9649 1.00000
241 -1.9615 1.00000
242 -1.9549 1.00000
243 -1.8919 1.00000
244 -1.8823 1.00000
245 -1.8796 1.00000
246 -1.8752 1.00000
247 -1.8109 1.00000
248 -1.7638 1.00000
249 -1.6107 1.00000
250 -1.5959 1.00000
251 -1.5831 1.00000
252 -1.5766 1.00000
253 -1.5755 1.00000
254 -1.5695 1.00000
255 -1.5308 1.00000
256 -1.5257 1.00000
257 -1.5152 1.00000
258 -1.5038 1.00000
259 -1.4964 1.00000
260 -1.4923 1.00000
261 -1.4917 1.00000
262 -1.4868 1.00000
263 -1.4662 1.00000
264 -1.4624 1.00000
265 -1.4595 1.00000
266 -1.4586 1.00000
267 -1.4513 1.00000
268 -1.4446 1.00000
269 -1.3024 1.00000
270 -1.2922 1.00000
271 -1.2872 1.00000
272 -1.2815 1.00000
273 -1.2739 1.00000
274 -1.2702 1.00000
275 -1.2474 1.00000
276 -1.2267 1.00000
277 -1.2214 1.00000
278 -1.2172 1.00000
279 -1.2044 1.00000
280 -1.1782 1.00000
281 -1.1725 1.00000
282 -1.1682 1.00000
283 -1.1658 1.00000
284 -1.1606 1.00000
285 -1.1371 1.00000
286 -1.1332 1.00000
287 -1.0553 1.00000
288 -1.0309 1.00000
289 -1.0146 1.00000
290 -1.0082 1.00000
291 -1.0049 1.00000
292 -0.9976 1.00000
293 -0.9962 1.00000
294 -0.9822 1.00000
295 -0.8952 1.00000
296 -0.8922 1.00000
297 -0.8915 1.00000
298 -0.7158 1.00000
299 -0.7103 1.00000
300 -0.6669 1.00000
301 -0.4982 1.00000
302 -0.4958 1.00000
303 -0.4842 1.00000
304 -0.4819 1.00000
305 -0.4787 1.00000
306 -0.4769 1.00000
307 -0.4208 1.00000
308 -0.4183 1.00000
309 -0.3633 1.00000
310 -0.3008 1.00000
311 -0.2863 1.00000
312 -0.2814 1.00000
313 -0.2759 1.00000
314 -0.2508 1.00000
315 -0.2307 1.00000
316 -0.1694 1.00000
317 -0.1490 1.00000
318 -0.1257 1.00000
319 -0.0808 1.00054
320 -0.0791 1.00064
321 -0.0774 1.00075
322 0.0291 0.84988
323 0.0324 0.80841
324 0.0807 0.09524
325 0.0811 0.09065
326 0.0827 0.07663
327 0.0870 0.04201
328 0.0898 0.02401
329 0.0933 0.00497
330 0.0974 -0.01168
331 0.0980 -0.01375
332 0.1009 -0.02211
333 0.1051 -0.03004
334 0.1092 -0.03417
335 0.1121 -0.03533
336 0.1241 -0.03036
337 0.1518 -0.00827
338 0.1527 -0.00781
339 0.1536 -0.00736
340 0.2879 -0.00000
341 0.3041 -0.00000
342 0.3124 -0.00000
343 0.3176 -0.00000
344 0.3277 -0.00000
345 0.3314 -0.00000
346 0.3336 -0.00000
347 0.3475 -0.00000
348 0.3499 -0.00000
349 0.3514 -0.00000
350 0.3566 -0.00000
351 0.3588 -0.00000
352 0.3603 -0.00000
353 0.3952 -0.00000
354 0.4617 -0.00000
355 0.6315 -0.00000
356 0.6327 -0.00000
357 0.6369 -0.00000
358 0.6640 -0.00000
359 0.6647 -0.00000
360 0.6655 -0.00000
361 0.7427 -0.00000
362 0.9955 -0.00000
363 1.0051 -0.00000
364 1.0361 -0.00000
365 2.1162 0.00000
366 2.1178 0.00000
367 2.1187 0.00000
368 2.1197 0.00000
369 2.1217 0.00000
370 2.1237 0.00000
371 2.3567 0.00000
372 2.3959 0.00000
373 2.4099 0.00000
374 2.4203 0.00000
375 2.4324 0.00000
376 2.4396 0.00000
377 2.4616 0.00000
378 2.4859 0.00000
379 2.5770 0.00000
380 2.6413 0.00000
381 2.6536 0.00000
382 2.6570 0.00000
383 2.6584 0.00000
384 2.6838 0.00000
385 2.7080 0.00000
386 2.7850 0.00000
387 2.7932 0.00000
388 2.8034 0.00000
389 3.1275 0.00000
390 3.1351 0.00000
391 3.1424 0.00000
392 3.7235 0.00000
393 3.7494 0.00000
394 3.7614 0.00000
395 3.7699 0.00000
396 3.8029 0.00000
397 3.8510 0.00000
398 3.9787 0.00000
399 4.4924 0.00000
400 4.5952 0.00000
401 4.6185 0.00000
402 4.6606 0.00000
403 4.7137 0.00000
404 4.7317 0.00000
405 4.8436 0.00000
406 5.0587 0.00000
407 5.2121 0.00000
408 5.4648 0.00000
409 5.5681 0.00000
410 5.6021 0.00000
411 5.6091 0.00000
412 5.6312 0.00000
413 5.6671 0.00000
414 5.6769 0.00000
415 5.7192 0.00000
416 5.7855 0.00000
417 5.9645 0.00000
418 5.9996 0.00000
419 6.0594 0.00000
420 6.1001 0.00000
421 6.1338 0.00000
422 6.1512 0.00000
423 6.1758 0.00000
424 6.2089 0.00000
425 6.2406 0.00000
426 6.2783 0.00000
427 6.4702 0.00000
428 6.5308 0.00000
429 6.5728 0.00000
430 6.5892 0.00000
431 6.6474 0.00000
432 6.6565 0.00000
433 6.6766 0.00000
434 6.7098 0.00000
435 6.7215 0.00000
436 6.7595 0.00000
437 6.8864 0.00000
438 7.1219 0.00000
439 7.1670 0.00000
440 7.2496 0.00000
441 7.2939 0.00000
442 7.3350 0.00000
443 7.3933 0.00000
444 7.4391 0.00000
445 7.4529 0.00000
446 7.5083 0.00000
447 8.6389 0.00000
448 8.7727 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2714 1.00000
2 -21.8841 1.00000
3 -21.2409 1.00000
4 -20.4989 1.00000
5 -11.3039 1.00000
6 -9.3118 1.00000
7 -8.9975 1.00000
8 -8.6256 1.00000
9 -8.3744 1.00000
10 -8.0180 1.00000
11 -8.0150 1.00000
12 -7.9488 1.00000
13 -7.6287 1.00000
14 -7.5313 1.00000
15 -7.3918 1.00000
16 -7.3085 1.00000
17 -7.1275 1.00000
18 -7.1266 1.00000
19 -6.9982 1.00000
20 -6.8376 1.00000
21 -6.7964 1.00000
22 -6.7920 1.00000
23 -6.7878 1.00000
24 -6.7801 1.00000
25 -6.6132 1.00000
26 -6.6108 1.00000
27 -6.5551 1.00000
28 -6.4541 1.00000
29 -6.4520 1.00000
30 -6.4172 1.00000
31 -6.3893 1.00000
32 -6.3874 1.00000
33 -6.3031 1.00000
34 -6.2841 1.00000
35 -6.2566 1.00000
36 -6.1846 1.00000
37 -6.1723 1.00000
38 -6.1629 1.00000
39 -6.1099 1.00000
40 -6.0598 1.00000
41 -6.0509 1.00000
42 -6.0347 1.00000
43 -6.0240 1.00000
44 -6.0152 1.00000
45 -5.9144 1.00000
46 -5.9061 1.00000
47 -5.8981 1.00000
48 -5.8593 1.00000
49 -5.8132 1.00000
50 -5.8054 1.00000
51 -5.7409 1.00000
52 -5.7380 1.00000
53 -5.7154 1.00000
54 -5.7070 1.00000
55 -5.6897 1.00000
56 -5.6818 1.00000
57 -5.6690 1.00000
58 -5.6633 1.00000
59 -5.6547 1.00000
60 -5.6500 1.00000
61 -5.6445 1.00000
62 -5.6354 1.00000
63 -5.6304 1.00000
64 -5.6282 1.00000
65 -5.5546 1.00000
66 -5.5476 1.00000
67 -5.4819 1.00000
68 -5.4758 1.00000
69 -5.4185 1.00000
70 -5.3911 1.00000
71 -5.3798 1.00000
72 -5.3120 1.00000
73 -5.3003 1.00000
74 -5.2902 1.00000
75 -5.2882 1.00000
76 -5.2233 1.00000
77 -5.2221 1.00000
78 -5.1041 1.00000
79 -5.0987 1.00000
80 -5.0033 1.00000
81 -4.9880 1.00000
82 -4.9391 1.00000
83 -4.9240 1.00000
84 -4.8970 1.00000
85 -4.8850 1.00000
86 -4.8651 1.00000
87 -4.8350 1.00000
88 -4.7841 1.00000
89 -4.7760 1.00000
90 -4.7571 1.00000
91 -4.7516 1.00000
92 -4.7319 1.00000
93 -4.7171 1.00000
94 -4.6993 1.00000
95 -4.6877 1.00000
96 -4.6718 1.00000
97 -4.6428 1.00000
98 -4.5962 1.00000
99 -4.5800 1.00000
100 -4.5447 1.00000
101 -4.5226 1.00000
102 -4.4805 1.00000
103 -4.4748 1.00000
104 -4.4652 1.00000
105 -4.4434 1.00000
106 -4.4334 1.00000
107 -4.4107 1.00000
108 -4.3991 1.00000
109 -4.3679 1.00000
110 -4.3251 1.00000
111 -4.3153 1.00000
112 -4.2844 1.00000
113 -4.2738 1.00000
114 -4.2543 1.00000
115 -4.2317 1.00000
116 -4.2014 1.00000
117 -4.1928 1.00000
118 -4.1553 1.00000
119 -4.0904 1.00000
120 -4.0645 1.00000
121 -4.0616 1.00000
122 -4.0472 1.00000
123 -4.0211 1.00000
124 -4.0114 1.00000
125 -3.9533 1.00000
126 -3.9396 1.00000
127 -3.8745 1.00000
128 -3.8610 1.00000
129 -3.8589 1.00000
130 -3.8528 1.00000
131 -3.8335 1.00000
132 -3.8139 1.00000
133 -3.7657 1.00000
134 -3.7558 1.00000
135 -3.7506 1.00000
136 -3.7445 1.00000
137 -3.7368 1.00000
138 -3.7049 1.00000
139 -3.6872 1.00000
140 -3.6754 1.00000
141 -3.6564 1.00000
142 -3.6493 1.00000
143 -3.6325 1.00000
144 -3.6247 1.00000
145 -3.5932 1.00000
146 -3.5840 1.00000
147 -3.5542 1.00000
148 -3.4741 1.00000
149 -3.4630 1.00000
150 -3.4520 1.00000
151 -3.4470 1.00000
152 -3.4410 1.00000
153 -3.4337 1.00000
154 -3.4112 1.00000
155 -3.3938 1.00000
156 -3.3635 1.00000
157 -3.3534 1.00000
158 -3.3506 1.00000
159 -3.3257 1.00000
160 -3.3204 1.00000
161 -3.3063 1.00000
162 -3.2896 1.00000
163 -3.2707 1.00000
164 -3.2530 1.00000
165 -3.2391 1.00000
166 -3.2364 1.00000
167 -3.2285 1.00000
168 -3.2121 1.00000
169 -3.1945 1.00000
170 -3.1791 1.00000
171 -3.1729 1.00000
172 -3.1591 1.00000
173 -3.1301 1.00000
174 -3.1218 1.00000
175 -3.1066 1.00000
176 -3.0885 1.00000
177 -3.0793 1.00000
178 -3.0736 1.00000
179 -3.0635 1.00000
180 -3.0486 1.00000
181 -3.0408 1.00000
182 -3.0252 1.00000
183 -3.0087 1.00000
184 -2.9771 1.00000
185 -2.9575 1.00000
186 -2.9465 1.00000
187 -2.9333 1.00000
188 -2.9199 1.00000
189 -2.9157 1.00000
190 -2.9041 1.00000
191 -2.8910 1.00000
192 -2.8894 1.00000
193 -2.8823 1.00000
194 -2.8746 1.00000
195 -2.8664 1.00000
196 -2.8512 1.00000
197 -2.8476 1.00000
198 -2.8403 1.00000
199 -2.7933 1.00000
200 -2.7746 1.00000
201 -2.7395 1.00000
202 -2.6918 1.00000
203 -2.6673 1.00000
204 -2.6324 1.00000
205 -2.5978 1.00000
206 -2.5850 1.00000
207 -2.5768 1.00000
208 -2.5636 1.00000
209 -2.5443 1.00000
210 -2.4813 1.00000
211 -2.4638 1.00000
212 -2.4612 1.00000
213 -2.4537 1.00000
214 -2.4436 1.00000
215 -2.4245 1.00000
216 -2.3030 1.00000
217 -2.2942 1.00000
218 -2.2871 1.00000
219 -2.2780 1.00000
220 -2.2515 1.00000
221 -2.2299 1.00000
222 -2.1314 1.00000
223 -2.1285 1.00000
224 -2.1241 1.00000
225 -2.1181 1.00000
226 -2.1119 1.00000
227 -2.1097 1.00000
228 -2.1059 1.00000
229 -2.0926 1.00000
230 -2.0817 1.00000
231 -2.0777 1.00000
232 -2.0605 1.00000
233 -2.0435 1.00000
234 -2.0237 1.00000
235 -2.0087 1.00000
236 -1.9989 1.00000
237 -1.9896 1.00000
238 -1.9210 1.00000
239 -1.9115 1.00000
240 -1.9032 1.00000
241 -1.8931 1.00000
242 -1.8617 1.00000
243 -1.8465 1.00000
244 -1.8084 1.00000
245 -1.7748 1.00000
246 -1.7357 1.00000
247 -1.7107 1.00000
248 -1.6840 1.00000
249 -1.6668 1.00000
250 -1.6615 1.00000
251 -1.6416 1.00000
252 -1.6237 1.00000
253 -1.5559 1.00000
254 -1.5346 1.00000
255 -1.5266 1.00000
256 -1.4986 1.00000
257 -1.4562 1.00000
258 -1.4496 1.00000
259 -1.3695 1.00000
260 -1.3464 1.00000
261 -1.3408 1.00000
262 -1.3262 1.00000
263 -1.3134 1.00000
264 -1.3073 1.00000
265 -1.2931 1.00000
266 -1.2579 1.00000
267 -1.2487 1.00000
268 -1.1793 1.00000
269 -1.1599 1.00000
270 -1.1418 1.00000
271 -1.1380 1.00000
272 -1.1256 1.00000
273 -1.1198 1.00000
274 -1.0865 1.00000
275 -1.0677 1.00000
276 -1.0612 1.00000
277 -1.0543 1.00000
278 -1.0474 1.00000
279 -1.0431 1.00000
280 -1.0337 1.00000
281 -1.0113 1.00000
282 -1.0071 1.00000
283 -0.9761 1.00000
284 -0.9653 1.00000
285 -0.9519 1.00000
286 -0.9259 1.00000
287 -0.9163 1.00000
288 -0.8947 1.00000
289 -0.8789 1.00000
290 -0.8503 1.00000
291 -0.8399 1.00000
292 -0.7988 1.00000
293 -0.7844 1.00000
294 -0.7823 1.00000
295 -0.7789 1.00000
296 -0.7700 1.00000
297 -0.7282 1.00000
298 -0.6266 1.00000
299 -0.6184 1.00000
300 -0.5808 1.00000
301 -0.5683 1.00000
302 -0.5604 1.00000
303 -0.5542 1.00000
304 -0.5272 1.00000
305 -0.5084 1.00000
306 -0.4897 1.00000
307 -0.4512 1.00000
308 -0.4423 1.00000
309 -0.4245 1.00000
310 -0.3975 1.00000
311 -0.3789 1.00000
312 -0.3735 1.00000
313 -0.3578 1.00000
314 -0.3259 1.00000
315 -0.3135 1.00000
316 -0.3095 1.00000
317 -0.2689 1.00000
318 -0.2606 1.00000
319 -0.2557 1.00000
320 -0.2307 1.00000
321 -0.2033 1.00000
322 -0.1905 1.00000
323 -0.1607 1.00000
324 -0.1522 1.00000
325 -0.1378 1.00000
326 -0.1331 1.00000
327 -0.1262 1.00000
328 -0.1177 1.00001
329 -0.1095 1.00002
330 -0.0802 1.00058
331 -0.0773 1.00076
332 -0.0706 1.00140
333 -0.0638 1.00248
334 -0.0571 1.00417
335 -0.0504 1.00671
336 -0.0287 1.02211
337 0.0407 0.69094
338 0.0596 0.37735
339 0.0656 0.28276
340 0.0704 0.21463
341 0.1105 -0.03485
342 0.1180 -0.03435
343 0.1199 -0.03335
344 0.1301 -0.02509
345 0.1352 -0.02043
346 0.1409 -0.01553
347 0.1448 -0.01255
348 0.1668 -0.00281
349 0.1682 -0.00251
350 0.2829 -0.00000
351 0.3257 -0.00000
352 0.3374 -0.00000
353 0.3560 -0.00000
354 0.3606 -0.00000
355 0.3847 -0.00000
356 0.3907 -0.00000
357 0.4001 -0.00000
358 0.5978 -0.00000
359 0.7081 -0.00000
360 0.7267 -0.00000
361 0.7306 -0.00000
362 0.8216 -0.00000
363 0.8675 -0.00000
364 0.9052 -0.00000
365 0.9211 -0.00000
366 0.9944 -0.00000
367 1.5326 0.00000
368 1.6661 0.00000
369 1.6711 0.00000
370 1.7471 0.00000
371 1.8301 0.00000
372 1.9279 0.00000
373 1.9871 0.00000
374 2.0353 0.00000
375 2.0392 0.00000
376 2.1234 0.00000
377 2.2087 0.00000
378 2.3661 0.00000
379 2.3719 0.00000
380 2.5466 0.00000
381 2.5571 0.00000
382 2.9919 0.00000
383 3.0248 0.00000
384 3.0533 0.00000
385 3.0881 0.00000
386 3.2328 0.00000
387 3.3194 0.00000
388 3.5809 0.00000
389 3.5842 0.00000
390 3.6153 0.00000
391 3.6400 0.00000
392 3.9986 0.00000
393 4.0160 0.00000
394 4.0793 0.00000
395 4.1991 0.00000
396 4.2334 0.00000
397 4.3096 0.00000
398 4.3610 0.00000
399 4.3896 0.00000
400 4.5005 0.00000
401 4.5288 0.00000
402 4.6104 0.00000
403 4.8190 0.00000
404 5.3036 0.00000
405 5.3135 0.00000
406 5.3217 0.00000
407 5.4381 0.00000
408 5.4961 0.00000
409 5.5268 0.00000
410 5.5638 0.00000
411 5.5993 0.00000
412 5.6663 0.00000
413 5.7031 0.00000
414 5.7381 0.00000
415 5.7629 0.00000
416 5.7903 0.00000
417 5.9107 0.00000
418 5.9605 0.00000
419 6.0034 0.00000
420 6.0693 0.00000
421 6.1073 0.00000
422 6.1820 0.00000
423 6.2268 0.00000
424 6.2428 0.00000
425 6.2499 0.00000
426 6.2574 0.00000
427 6.2773 0.00000
428 6.3102 0.00000
429 6.3282 0.00000
430 6.3423 0.00000
431 6.3878 0.00000
432 6.5634 0.00000
433 6.6377 0.00000
434 6.7151 0.00000
435 6.8027 0.00000
436 6.8287 0.00000
437 6.8847 0.00000
438 6.9427 0.00000
439 6.9652 0.00000
440 6.9823 0.00000
441 7.0168 0.00000
442 7.0458 0.00000
443 7.0759 0.00000
444 7.1005 0.00000
445 7.1423 0.00000
446 7.1534 0.00000
447 7.1973 0.00000
448 7.2449 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2713 1.00000
2 -21.8842 1.00000
3 -21.2409 1.00000
4 -20.4989 1.00000
5 -11.3039 1.00000
6 -9.3116 1.00000
7 -8.9974 1.00000
8 -8.6265 1.00000
9 -8.3739 1.00000
10 -8.0173 1.00000
11 -8.0149 1.00000
12 -7.9487 1.00000
13 -7.6288 1.00000
14 -7.5308 1.00000
15 -7.3921 1.00000
16 -7.3098 1.00000
17 -7.1273 1.00000
18 -7.1259 1.00000
19 -6.9998 1.00000
20 -6.8376 1.00000
21 -6.7968 1.00000
22 -6.7945 1.00000
23 -6.7833 1.00000
24 -6.7803 1.00000
25 -6.6119 1.00000
26 -6.6092 1.00000
27 -6.5555 1.00000
28 -6.4546 1.00000
29 -6.4525 1.00000
30 -6.4213 1.00000
31 -6.3889 1.00000
32 -6.3861 1.00000
33 -6.2921 1.00000
34 -6.2840 1.00000
35 -6.2572 1.00000
36 -6.1839 1.00000
37 -6.1698 1.00000
38 -6.1671 1.00000
39 -6.1270 1.00000
40 -6.0607 1.00000
41 -6.0505 1.00000
42 -6.0398 1.00000
43 -6.0239 1.00000
44 -6.0166 1.00000
45 -5.9160 1.00000
46 -5.9105 1.00000
47 -5.8894 1.00000
48 -5.8433 1.00000
49 -5.8086 1.00000
50 -5.8045 1.00000
51 -5.7424 1.00000
52 -5.7396 1.00000
53 -5.7160 1.00000
54 -5.7114 1.00000
55 -5.6928 1.00000
56 -5.6868 1.00000
57 -5.6696 1.00000
58 -5.6565 1.00000
59 -5.6518 1.00000
60 -5.6481 1.00000
61 -5.6388 1.00000
62 -5.6367 1.00000
63 -5.6320 1.00000
64 -5.6246 1.00000
65 -5.5586 1.00000
66 -5.5510 1.00000
67 -5.4814 1.00000
68 -5.4784 1.00000
69 -5.4160 1.00000
70 -5.3896 1.00000
71 -5.3837 1.00000
72 -5.3113 1.00000
73 -5.3023 1.00000
74 -5.2919 1.00000
75 -5.2882 1.00000
76 -5.2245 1.00000
77 -5.2223 1.00000
78 -5.1041 1.00000
79 -5.1026 1.00000
80 -4.9992 1.00000
81 -4.9878 1.00000
82 -4.9267 1.00000
83 -4.9239 1.00000
84 -4.8958 1.00000
85 -4.8873 1.00000
86 -4.8717 1.00000
87 -4.8442 1.00000
88 -4.7819 1.00000
89 -4.7797 1.00000
90 -4.7590 1.00000
91 -4.7488 1.00000
92 -4.7276 1.00000
93 -4.7077 1.00000
94 -4.7019 1.00000
95 -4.6831 1.00000
96 -4.6746 1.00000
97 -4.6581 1.00000
98 -4.5873 1.00000
99 -4.5819 1.00000
100 -4.5409 1.00000
101 -4.5227 1.00000
102 -4.4974 1.00000
103 -4.4751 1.00000
104 -4.4605 1.00000
105 -4.4419 1.00000
106 -4.4392 1.00000
107 -4.4222 1.00000
108 -4.3982 1.00000
109 -4.3387 1.00000
110 -4.3216 1.00000
111 -4.3192 1.00000
112 -4.2883 1.00000
113 -4.2772 1.00000
114 -4.2572 1.00000
115 -4.2183 1.00000
116 -4.2022 1.00000
117 -4.1984 1.00000
118 -4.1551 1.00000
119 -4.0930 1.00000
120 -4.0646 1.00000
121 -4.0552 1.00000
122 -4.0492 1.00000
123 -4.0207 1.00000
124 -4.0123 1.00000
125 -3.9555 1.00000
126 -3.9398 1.00000
127 -3.8744 1.00000
128 -3.8643 1.00000
129 -3.8591 1.00000
130 -3.8460 1.00000
131 -3.8232 1.00000
132 -3.8145 1.00000
133 -3.7616 1.00000
134 -3.7570 1.00000
135 -3.7503 1.00000
136 -3.7476 1.00000
137 -3.7370 1.00000
138 -3.7095 1.00000
139 -3.6884 1.00000
140 -3.6761 1.00000
141 -3.6606 1.00000
142 -3.6482 1.00000
143 -3.6320 1.00000
144 -3.6247 1.00000
145 -3.5939 1.00000
146 -3.5707 1.00000
147 -3.5538 1.00000
148 -3.4742 1.00000
149 -3.4620 1.00000
150 -3.4559 1.00000
151 -3.4488 1.00000
152 -3.4427 1.00000
153 -3.4339 1.00000
154 -3.4137 1.00000
155 -3.3865 1.00000
156 -3.3636 1.00000
157 -3.3521 1.00000
158 -3.3349 1.00000
159 -3.3232 1.00000
160 -3.3133 1.00000
161 -3.2991 1.00000
162 -3.2866 1.00000
163 -3.2783 1.00000
164 -3.2542 1.00000
165 -3.2439 1.00000
166 -3.2365 1.00000
167 -3.2328 1.00000
168 -3.2048 1.00000
169 -3.1962 1.00000
170 -3.1802 1.00000
171 -3.1761 1.00000
172 -3.1618 1.00000
173 -3.1241 1.00000
174 -3.1191 1.00000
175 -3.0982 1.00000
176 -3.0873 1.00000
177 -3.0811 1.00000
178 -3.0756 1.00000
179 -3.0663 1.00000
180 -3.0571 1.00000
181 -3.0389 1.00000
182 -3.0302 1.00000
183 -3.0191 1.00000
184 -2.9707 1.00000
185 -2.9594 1.00000
186 -2.9508 1.00000
187 -2.9359 1.00000
188 -2.9215 1.00000
189 -2.9191 1.00000
190 -2.9003 1.00000
191 -2.8918 1.00000
192 -2.8837 1.00000
193 -2.8795 1.00000
194 -2.8726 1.00000
195 -2.8661 1.00000
196 -2.8548 1.00000
197 -2.8452 1.00000
198 -2.8404 1.00000
199 -2.7956 1.00000
200 -2.7756 1.00000
201 -2.7585 1.00000
202 -2.6770 1.00000
203 -2.6716 1.00000
204 -2.6611 1.00000
205 -2.5943 1.00000
206 -2.5899 1.00000
207 -2.5741 1.00000
208 -2.5678 1.00000
209 -2.5315 1.00000
210 -2.5148 1.00000
211 -2.4654 1.00000
212 -2.4616 1.00000
213 -2.4543 1.00000
214 -2.4309 1.00000
215 -2.3944 1.00000
216 -2.3020 1.00000
217 -2.2887 1.00000
218 -2.2864 1.00000
219 -2.2797 1.00000
220 -2.2773 1.00000
221 -2.2361 1.00000
222 -2.1322 1.00000
223 -2.1308 1.00000
224 -2.1229 1.00000
225 -2.1186 1.00000
226 -2.1138 1.00000
227 -2.1115 1.00000
228 -2.1065 1.00000
229 -2.1016 1.00000
230 -2.0822 1.00000
231 -2.0762 1.00000
232 -2.0596 1.00000
233 -2.0426 1.00000
234 -2.0136 1.00000
235 -2.0088 1.00000
236 -1.9954 1.00000
237 -1.9853 1.00000
238 -1.9189 1.00000
239 -1.9139 1.00000
240 -1.9019 1.00000
241 -1.8997 1.00000
242 -1.8575 1.00000
243 -1.8428 1.00000
244 -1.7923 1.00000
245 -1.7577 1.00000
246 -1.7359 1.00000
247 -1.7065 1.00000
248 -1.6997 1.00000
249 -1.6686 1.00000
250 -1.6482 1.00000
251 -1.6392 1.00000
252 -1.6298 1.00000
253 -1.5550 1.00000
254 -1.5448 1.00000
255 -1.5240 1.00000
256 -1.5167 1.00000
257 -1.4540 1.00000
258 -1.4496 1.00000
259 -1.3650 1.00000
260 -1.3539 1.00000
261 -1.3444 1.00000
262 -1.3266 1.00000
263 -1.3108 1.00000
264 -1.3069 1.00000
265 -1.2853 1.00000
266 -1.2564 1.00000
267 -1.2501 1.00000
268 -1.1729 1.00000
269 -1.1636 1.00000
270 -1.1379 1.00000
271 -1.1353 1.00000
272 -1.1217 1.00000
273 -1.1187 1.00000
274 -1.0867 1.00000
275 -1.0820 1.00000
276 -1.0619 1.00000
277 -1.0545 1.00000
278 -1.0518 1.00000
279 -1.0416 1.00000
280 -1.0385 1.00000
281 -1.0117 1.00000
282 -1.0062 1.00000
283 -0.9838 1.00000
284 -0.9750 1.00000
285 -0.9458 1.00000
286 -0.9299 1.00000
287 -0.9224 1.00000
288 -0.8906 1.00000
289 -0.8711 1.00000
290 -0.8476 1.00000
291 -0.8399 1.00000
292 -0.7977 1.00000
293 -0.7865 1.00000
294 -0.7815 1.00000
295 -0.7760 1.00000
296 -0.7658 1.00000
297 -0.7456 1.00000
298 -0.6311 1.00000
299 -0.6166 1.00000
300 -0.5828 1.00000
301 -0.5695 1.00000
302 -0.5602 1.00000
303 -0.5434 1.00000
304 -0.5185 1.00000
305 -0.5104 1.00000
306 -0.4872 1.00000
307 -0.4563 1.00000
308 -0.4443 1.00000
309 -0.4255 1.00000
310 -0.3849 1.00000
311 -0.3791 1.00000
312 -0.3680 1.00000
313 -0.3578 1.00000
314 -0.3269 1.00000
315 -0.3114 1.00000
316 -0.3054 1.00000
317 -0.2731 1.00000
318 -0.2592 1.00000
319 -0.2549 1.00000
320 -0.2311 1.00000
321 -0.1984 1.00000
322 -0.1923 1.00000
323 -0.1640 1.00000
324 -0.1578 1.00000
325 -0.1356 1.00000
326 -0.1336 1.00000
327 -0.1243 1.00000
328 -0.1149 1.00001
329 -0.1096 1.00002
330 -0.0829 1.00045
331 -0.0753 1.00092
332 -0.0700 1.00147
333 -0.0671 1.00188
334 -0.0520 1.00602
335 -0.0447 1.00967
336 -0.0185 1.03114
337 0.0420 0.66991
338 0.0590 0.38716
339 0.0673 0.25885
340 0.0737 0.17203
341 0.1129 -0.03543
342 0.1177 -0.03451
343 0.1195 -0.03360
344 0.1285 -0.02652
345 0.1337 -0.02181
346 0.1362 -0.01953
347 0.1453 -0.01221
348 0.1670 -0.00276
349 0.1687 -0.00242
350 0.2978 -0.00000
351 0.3057 -0.00000
352 0.3269 -0.00000
353 0.3582 -0.00000
354 0.3627 -0.00000
355 0.3860 -0.00000
356 0.3979 -0.00000
357 0.4007 -0.00000
358 0.5895 -0.00000
359 0.7078 -0.00000
360 0.7265 -0.00000
361 0.7307 -0.00000
362 0.8398 -0.00000
363 0.8591 -0.00000
364 0.9090 -0.00000
365 0.9260 -0.00000
366 0.9920 -0.00000
367 1.5324 0.00000
368 1.6659 0.00000
369 1.6671 0.00000
370 1.7393 0.00000
371 1.8357 0.00000
372 1.9436 0.00000
373 1.9762 0.00000
374 2.0354 0.00000
375 2.0359 0.00000
376 2.1458 0.00000
377 2.2059 0.00000
378 2.3593 0.00000
379 2.3690 0.00000
380 2.5410 0.00000
381 2.5499 0.00000
382 2.9989 0.00000
383 3.0219 0.00000
384 3.0484 0.00000
385 3.0794 0.00000
386 3.2237 0.00000
387 3.3264 0.00000
388 3.5800 0.00000
389 3.5839 0.00000
390 3.6047 0.00000
391 3.6317 0.00000
392 3.9993 0.00000
393 4.0368 0.00000
394 4.0620 0.00000
395 4.2020 0.00000
396 4.2263 0.00000
397 4.3127 0.00000
398 4.3614 0.00000
399 4.3747 0.00000
400 4.5137 0.00000
401 4.5297 0.00000
402 4.6457 0.00000
403 4.9153 0.00000
404 5.1520 0.00000
405 5.3099 0.00000
406 5.3153 0.00000
407 5.3268 0.00000
408 5.4447 0.00000
409 5.5124 0.00000
410 5.5341 0.00000
411 5.6168 0.00000
412 5.6588 0.00000
413 5.7308 0.00000
414 5.7596 0.00000
415 5.7919 0.00000
416 5.8728 0.00000
417 5.9674 0.00000
418 5.9776 0.00000
419 6.0378 0.00000
420 6.0888 0.00000
421 6.1662 0.00000
422 6.1859 0.00000
423 6.2086 0.00000
424 6.2459 0.00000
425 6.2491 0.00000
426 6.2555 0.00000
427 6.2679 0.00000
428 6.3015 0.00000
429 6.3099 0.00000
430 6.3470 0.00000
431 6.3791 0.00000
432 6.5455 0.00000
433 6.6501 0.00000
434 6.7339 0.00000
435 6.8187 0.00000
436 6.8711 0.00000
437 6.9104 0.00000
438 6.9629 0.00000
439 6.9890 0.00000
440 7.0055 0.00000
441 7.0449 0.00000
442 7.0557 0.00000
443 7.0887 0.00000
444 7.1278 0.00000
445 7.1376 0.00000
446 7.1869 0.00000
447 7.2507 0.00000
448 8.4234 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2713 1.00000
2 -21.8842 1.00000
3 -21.2408 1.00000
4 -20.4989 1.00000
5 -11.3039 1.00000
6 -9.3119 1.00000
7 -8.9974 1.00000
8 -8.6266 1.00000
9 -8.3731 1.00000
10 -8.0172 1.00000
11 -8.0163 1.00000
12 -7.9482 1.00000
13 -7.6290 1.00000
14 -7.5309 1.00000
15 -7.3933 1.00000
16 -7.3055 1.00000
17 -7.1271 1.00000
18 -7.1255 1.00000
19 -7.0001 1.00000
20 -6.8364 1.00000
21 -6.7976 1.00000
22 -6.7933 1.00000
23 -6.7889 1.00000
24 -6.7835 1.00000
25 -6.6133 1.00000
26 -6.6102 1.00000
27 -6.5546 1.00000
28 -6.4556 1.00000
29 -6.4517 1.00000
30 -6.4158 1.00000
31 -6.3885 1.00000
32 -6.3859 1.00000
33 -6.2986 1.00000
34 -6.2840 1.00000
35 -6.2549 1.00000
36 -6.1900 1.00000
37 -6.1717 1.00000
38 -6.1631 1.00000
39 -6.1100 1.00000
40 -6.0608 1.00000
41 -6.0549 1.00000
42 -6.0364 1.00000
43 -6.0223 1.00000
44 -6.0102 1.00000
45 -5.9164 1.00000
46 -5.9115 1.00000
47 -5.8959 1.00000
48 -5.8580 1.00000
49 -5.8105 1.00000
50 -5.8028 1.00000
51 -5.7394 1.00000
52 -5.7369 1.00000
53 -5.7133 1.00000
54 -5.7096 1.00000
55 -5.6910 1.00000
56 -5.6830 1.00000
57 -5.6710 1.00000
58 -5.6623 1.00000
59 -5.6519 1.00000
60 -5.6474 1.00000
61 -5.6403 1.00000
62 -5.6352 1.00000
63 -5.6323 1.00000
64 -5.6290 1.00000
65 -5.5559 1.00000
66 -5.5459 1.00000
67 -5.4828 1.00000
68 -5.4778 1.00000
69 -5.4177 1.00000
70 -5.3894 1.00000
71 -5.3849 1.00000
72 -5.3076 1.00000
73 -5.3041 1.00000
74 -5.2914 1.00000
75 -5.2877 1.00000
76 -5.2237 1.00000
77 -5.2228 1.00000
78 -5.1034 1.00000
79 -5.0995 1.00000
80 -4.9987 1.00000
81 -4.9855 1.00000
82 -4.9528 1.00000
83 -4.9327 1.00000
84 -4.8943 1.00000
85 -4.8732 1.00000
86 -4.8713 1.00000
87 -4.8422 1.00000
88 -4.7819 1.00000
89 -4.7760 1.00000
90 -4.7604 1.00000
91 -4.7546 1.00000
92 -4.7219 1.00000
93 -4.7138 1.00000
94 -4.6969 1.00000
95 -4.6827 1.00000
96 -4.6739 1.00000
97 -4.6452 1.00000
98 -4.5994 1.00000
99 -4.5768 1.00000
100 -4.5451 1.00000
101 -4.5170 1.00000
102 -4.4782 1.00000
103 -4.4735 1.00000
104 -4.4690 1.00000
105 -4.4444 1.00000
106 -4.4384 1.00000
107 -4.4081 1.00000
108 -4.3985 1.00000
109 -4.3655 1.00000
110 -4.3228 1.00000
111 -4.3155 1.00000
112 -4.2879 1.00000
113 -4.2796 1.00000
114 -4.2531 1.00000
115 -4.2285 1.00000
116 -4.2017 1.00000
117 -4.1898 1.00000
118 -4.1563 1.00000
119 -4.0868 1.00000
120 -4.0690 1.00000
121 -4.0642 1.00000
122 -4.0470 1.00000
123 -4.0216 1.00000
124 -4.0138 1.00000
125 -3.9523 1.00000
126 -3.9410 1.00000
127 -3.8747 1.00000
128 -3.8638 1.00000
129 -3.8572 1.00000
130 -3.8529 1.00000
131 -3.8239 1.00000
132 -3.8090 1.00000
133 -3.7753 1.00000
134 -3.7603 1.00000
135 -3.7508 1.00000
136 -3.7404 1.00000
137 -3.7308 1.00000
138 -3.7026 1.00000
139 -3.6852 1.00000
140 -3.6784 1.00000
141 -3.6659 1.00000
142 -3.6514 1.00000
143 -3.6318 1.00000
144 -3.6265 1.00000
145 -3.5988 1.00000
146 -3.5808 1.00000
147 -3.5524 1.00000
148 -3.4738 1.00000
149 -3.4608 1.00000
150 -3.4528 1.00000
151 -3.4480 1.00000
152 -3.4405 1.00000
153 -3.4333 1.00000
154 -3.4135 1.00000
155 -3.3836 1.00000
156 -3.3639 1.00000
157 -3.3536 1.00000
158 -3.3360 1.00000
159 -3.3243 1.00000
160 -3.3162 1.00000
161 -3.3050 1.00000
162 -3.2843 1.00000
163 -3.2745 1.00000
164 -3.2543 1.00000
165 -3.2471 1.00000
166 -3.2379 1.00000
167 -3.2331 1.00000
168 -3.2074 1.00000
169 -3.1994 1.00000
170 -3.1856 1.00000
171 -3.1789 1.00000
172 -3.1557 1.00000
173 -3.1239 1.00000
174 -3.1122 1.00000
175 -3.1057 1.00000
176 -3.0899 1.00000
177 -3.0864 1.00000
178 -3.0720 1.00000
179 -3.0612 1.00000
180 -3.0473 1.00000
181 -3.0422 1.00000
182 -3.0267 1.00000
183 -3.0055 1.00000
184 -2.9720 1.00000
185 -2.9597 1.00000
186 -2.9532 1.00000
187 -2.9343 1.00000
188 -2.9213 1.00000
189 -2.9180 1.00000
190 -2.9036 1.00000
191 -2.8929 1.00000
192 -2.8822 1.00000
193 -2.8802 1.00000
194 -2.8685 1.00000
195 -2.8615 1.00000
196 -2.8552 1.00000
197 -2.8483 1.00000
198 -2.8362 1.00000
199 -2.7870 1.00000
200 -2.7744 1.00000
201 -2.7508 1.00000
202 -2.6825 1.00000
203 -2.6753 1.00000
204 -2.6430 1.00000
205 -2.5919 1.00000
206 -2.5856 1.00000
207 -2.5738 1.00000
208 -2.5647 1.00000
209 -2.5450 1.00000
210 -2.5184 1.00000
211 -2.4702 1.00000
212 -2.4652 1.00000
213 -2.4547 1.00000
214 -2.4301 1.00000
215 -2.4142 1.00000
216 -2.3031 1.00000
217 -2.2936 1.00000
218 -2.2887 1.00000
219 -2.2859 1.00000
220 -2.2497 1.00000
221 -2.2378 1.00000
222 -2.1325 1.00000
223 -2.1290 1.00000
224 -2.1206 1.00000
225 -2.1185 1.00000
226 -2.1144 1.00000
227 -2.1085 1.00000
228 -2.1031 1.00000
229 -2.1015 1.00000
230 -2.0887 1.00000
231 -2.0718 1.00000
232 -2.0534 1.00000
233 -2.0432 1.00000
234 -2.0169 1.00000
235 -2.0094 1.00000
236 -1.9973 1.00000
237 -1.9898 1.00000
238 -1.9229 1.00000
239 -1.9171 1.00000
240 -1.8954 1.00000
241 -1.8824 1.00000
242 -1.8588 1.00000
243 -1.8402 1.00000
244 -1.8224 1.00000
245 -1.7548 1.00000
246 -1.7345 1.00000
247 -1.7015 1.00000
248 -1.6953 1.00000
249 -1.6666 1.00000
250 -1.6495 1.00000
251 -1.6457 1.00000
252 -1.6366 1.00000
253 -1.5550 1.00000
254 -1.5439 1.00000
255 -1.5208 1.00000
256 -1.5120 1.00000
257 -1.4531 1.00000
258 -1.4489 1.00000
259 -1.3715 1.00000
260 -1.3500 1.00000
261 -1.3443 1.00000
262 -1.3242 1.00000
263 -1.3171 1.00000
264 -1.3040 1.00000
265 -1.2914 1.00000
266 -1.2590 1.00000
267 -1.2382 1.00000
268 -1.1737 1.00000
269 -1.1549 1.00000
270 -1.1422 1.00000
271 -1.1365 1.00000
272 -1.1316 1.00000
273 -1.1168 1.00000
274 -1.0823 1.00000
275 -1.0791 1.00000
276 -1.0597 1.00000
277 -1.0529 1.00000
278 -1.0482 1.00000
279 -1.0388 1.00000
280 -1.0337 1.00000
281 -1.0103 1.00000
282 -1.0069 1.00000
283 -0.9824 1.00000
284 -0.9745 1.00000
285 -0.9407 1.00000
286 -0.9372 1.00000
287 -0.9182 1.00000
288 -0.8987 1.00000
289 -0.8832 1.00000
290 -0.8468 1.00000
291 -0.8441 1.00000
292 -0.7940 1.00000
293 -0.7848 1.00000
294 -0.7817 1.00000
295 -0.7779 1.00000
296 -0.7625 1.00000
297 -0.7355 1.00000
298 -0.6236 1.00000
299 -0.6118 1.00000
300 -0.6026 1.00000
301 -0.5735 1.00000
302 -0.5621 1.00000
303 -0.5491 1.00000
304 -0.5147 1.00000
305 -0.5077 1.00000
306 -0.4913 1.00000
307 -0.4545 1.00000
308 -0.4422 1.00000
309 -0.4221 1.00000
310 -0.3857 1.00000
311 -0.3796 1.00000
312 -0.3735 1.00000
313 -0.3559 1.00000
314 -0.3256 1.00000
315 -0.3151 1.00000
316 -0.3130 1.00000
317 -0.2699 1.00000
318 -0.2590 1.00000
319 -0.2570 1.00000
320 -0.2322 1.00000
321 -0.2044 1.00000
322 -0.1882 1.00000
323 -0.1600 1.00000
324 -0.1520 1.00000
325 -0.1419 1.00000
326 -0.1353 1.00000
327 -0.1224 1.00000
328 -0.1174 1.00001
329 -0.1119 1.00002
330 -0.0826 1.00046
331 -0.0750 1.00094
332 -0.0685 1.00167
333 -0.0659 1.00209
334 -0.0605 1.00322
335 -0.0423 1.01114
336 -0.0265 1.02421
337 0.0432 0.65076
338 0.0587 0.39271
339 0.0675 0.25524
340 0.0737 0.17215
341 0.1141 -0.03544
342 0.1200 -0.03330
343 0.1275 -0.02743
344 0.1332 -0.02222
345 0.1345 -0.02101
346 0.1388 -0.01727
347 0.1420 -0.01463
348 0.1680 -0.00256
349 0.1687 -0.00242
350 0.3064 -0.00000
351 0.3250 -0.00000
352 0.3294 -0.00000
353 0.3500 -0.00000
354 0.3540 -0.00000
355 0.3855 -0.00000
356 0.3926 -0.00000
357 0.4010 -0.00000
358 0.5833 -0.00000
359 0.7130 -0.00000
360 0.7283 -0.00000
361 0.7289 -0.00000
362 0.8385 -0.00000
363 0.8590 -0.00000
364 0.9118 -0.00000
365 0.9157 -0.00000
366 0.9855 -0.00000
367 1.5327 0.00000
368 1.6660 0.00000
369 1.6716 0.00000
370 1.7309 0.00000
371 1.8437 0.00000
372 1.9459 0.00000
373 1.9732 0.00000
374 2.0342 0.00000
375 2.0376 0.00000
376 2.1411 0.00000
377 2.2108 0.00000
378 2.3580 0.00000
379 2.3681 0.00000
380 2.5417 0.00000
381 2.5515 0.00000
382 3.0026 0.00000
383 3.0325 0.00000
384 3.0507 0.00000
385 3.0729 0.00000
386 3.2156 0.00000
387 3.3419 0.00000
388 3.5815 0.00000
389 3.5844 0.00000
390 3.5982 0.00000
391 3.6429 0.00000
392 3.9989 0.00000
393 4.0362 0.00000
394 4.0664 0.00000
395 4.1715 0.00000
396 4.2425 0.00000
397 4.3128 0.00000
398 4.3495 0.00000
399 4.3762 0.00000
400 4.5125 0.00000
401 4.5287 0.00000
402 4.6447 0.00000
403 4.8833 0.00000
404 5.1895 0.00000
405 5.3032 0.00000
406 5.3145 0.00000
407 5.3717 0.00000
408 5.4331 0.00000
409 5.5062 0.00000
410 5.5650 0.00000
411 5.6379 0.00000
412 5.6856 0.00000
413 5.7125 0.00000
414 5.7568 0.00000
415 5.7878 0.00000
416 5.8119 0.00000
417 5.9590 0.00000
418 5.9894 0.00000
419 6.0147 0.00000
420 6.0780 0.00000
421 6.1572 0.00000
422 6.1920 0.00000
423 6.2076 0.00000
424 6.2255 0.00000
425 6.2467 0.00000
426 6.2522 0.00000
427 6.2688 0.00000
428 6.2835 0.00000
429 6.3243 0.00000
430 6.3417 0.00000
431 6.3738 0.00000
432 6.5775 0.00000
433 6.6445 0.00000
434 6.7172 0.00000
435 6.7963 0.00000
436 6.8678 0.00000
437 6.9026 0.00000
438 6.9532 0.00000
439 6.9686 0.00000
440 6.9852 0.00000
441 7.0198 0.00000
442 7.0388 0.00000
443 7.0671 0.00000
444 7.1056 0.00000
445 7.1580 0.00000
446 7.1682 0.00000
447 7.1895 0.00000
448 7.3109 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2714 1.00000
2 -21.8842 1.00000
3 -21.2409 1.00000
4 -20.4990 1.00000
5 -11.3039 1.00000
6 -9.0159 1.00000
7 -8.8449 1.00000
8 -8.8374 1.00000
9 -8.8292 1.00000
10 -8.3731 1.00000
11 -7.6311 1.00000
12 -7.5541 1.00000
13 -7.5040 1.00000
14 -7.4964 1.00000
15 -7.4839 1.00000
16 -7.3888 1.00000
17 -7.1473 1.00000
18 -7.1425 1.00000
19 -7.1410 1.00000
20 -6.6845 1.00000
21 -6.6820 1.00000
22 -6.6730 1.00000
23 -6.6644 1.00000
24 -6.6607 1.00000
25 -6.6588 1.00000
26 -6.4199 1.00000
27 -6.3945 1.00000
28 -6.3843 1.00000
29 -6.3694 1.00000
30 -6.3684 1.00000
31 -6.3622 1.00000
32 -6.3214 1.00000
33 -6.3122 1.00000
34 -6.3075 1.00000
35 -6.3053 1.00000
36 -6.3017 1.00000
37 -6.2992 1.00000
38 -6.2147 1.00000
39 -6.1728 1.00000
40 -6.1622 1.00000
41 -6.1595 1.00000
42 -6.1523 1.00000
43 -6.1488 1.00000
44 -6.1127 1.00000
45 -6.1083 1.00000
46 -6.1021 1.00000
47 -6.0388 1.00000
48 -5.8652 1.00000
49 -5.8620 1.00000
50 -5.8582 1.00000
51 -5.8571 1.00000
52 -5.8558 1.00000
53 -5.8501 1.00000
54 -5.7412 1.00000
55 -5.7349 1.00000
56 -5.7284 1.00000
57 -5.6823 1.00000
58 -5.6676 1.00000
59 -5.6633 1.00000
60 -5.6605 1.00000
61 -5.6551 1.00000
62 -5.6398 1.00000
63 -5.3846 1.00000
64 -5.3826 1.00000
65 -5.3724 1.00000
66 -5.3657 1.00000
67 -5.3612 1.00000
68 -5.3586 1.00000
69 -5.3557 1.00000
70 -5.3529 1.00000
71 -5.3444 1.00000
72 -5.3283 1.00000
73 -5.3180 1.00000
74 -5.3165 1.00000
75 -5.2297 1.00000
76 -5.2266 1.00000
77 -5.2190 1.00000
78 -5.2137 1.00000
79 -5.2108 1.00000
80 -5.2099 1.00000
81 -5.1133 1.00000
82 -5.0962 1.00000
83 -5.0864 1.00000
84 -4.9179 1.00000
85 -4.8923 1.00000
86 -4.8744 1.00000
87 -4.8334 1.00000
88 -4.8036 1.00000
89 -4.7595 1.00000
90 -4.7507 1.00000
91 -4.7431 1.00000
92 -4.7407 1.00000
93 -4.7377 1.00000
94 -4.7343 1.00000
95 -4.7207 1.00000
96 -4.7163 1.00000
97 -4.7123 1.00000
98 -4.7032 1.00000
99 -4.6968 1.00000
100 -4.5967 1.00000
101 -4.5956 1.00000
102 -4.5930 1.00000
103 -4.5014 1.00000
104 -4.4602 1.00000
105 -4.4074 1.00000
106 -4.4034 1.00000
107 -4.3939 1.00000
108 -4.3871 1.00000
109 -4.3817 1.00000
110 -4.3742 1.00000
111 -4.3287 1.00000
112 -4.2477 1.00000
113 -4.2438 1.00000
114 -4.2421 1.00000
115 -4.1338 1.00000
116 -4.1288 1.00000
117 -4.1044 1.00000
118 -4.0865 1.00000
119 -4.0326 1.00000
120 -4.0261 1.00000
121 -4.0227 1.00000
122 -4.0139 1.00000
123 -4.0104 1.00000
124 -4.0075 1.00000
125 -4.0036 1.00000
126 -4.0007 1.00000
127 -3.9979 1.00000
128 -3.9942 1.00000
129 -3.9854 1.00000
130 -3.9689 1.00000
131 -3.7562 1.00000
132 -3.7260 1.00000
133 -3.7162 1.00000
134 -3.7077 1.00000
135 -3.6938 1.00000
136 -3.6871 1.00000
137 -3.6856 1.00000
138 -3.6813 1.00000
139 -3.6545 1.00000
140 -3.6343 1.00000
141 -3.6231 1.00000
142 -3.5576 1.00000
143 -3.5508 1.00000
144 -3.5476 1.00000
145 -3.5409 1.00000
146 -3.5358 1.00000
147 -3.5276 1.00000
148 -3.4824 1.00000
149 -3.4594 1.00000
150 -3.4479 1.00000
151 -3.4412 1.00000
152 -3.4399 1.00000
153 -3.4358 1.00000
154 -3.4320 1.00000
155 -3.4286 1.00000
156 -3.4041 1.00000
157 -3.3879 1.00000
158 -3.3757 1.00000
159 -3.3740 1.00000
160 -3.3633 1.00000
161 -3.3604 1.00000
162 -3.3378 1.00000
163 -3.3139 1.00000
164 -3.3052 1.00000
165 -3.2936 1.00000
166 -3.2507 1.00000
167 -3.2360 1.00000
168 -3.2318 1.00000
169 -3.1881 1.00000
170 -3.1666 1.00000
171 -3.1633 1.00000
172 -3.1574 1.00000
173 -3.1507 1.00000
174 -3.1474 1.00000
175 -3.1412 1.00000
176 -3.1400 1.00000
177 -3.1365 1.00000
178 -3.1110 1.00000
179 -3.1050 1.00000
180 -3.0975 1.00000
181 -3.0762 1.00000
182 -3.0638 1.00000
183 -3.0603 1.00000
184 -3.0496 1.00000
185 -3.0323 1.00000
186 -3.0110 1.00000
187 -3.0046 1.00000
188 -2.9925 1.00000
189 -2.9741 1.00000
190 -2.9696 1.00000
191 -2.9223 1.00000
192 -2.9014 1.00000
193 -2.8822 1.00000
194 -2.8325 1.00000
195 -2.8271 1.00000
196 -2.8246 1.00000
197 -2.8153 1.00000
198 -2.7946 1.00000
199 -2.7241 1.00000
200 -2.7122 1.00000
201 -2.7072 1.00000
202 -2.7000 1.00000
203 -2.6768 1.00000
204 -2.6614 1.00000
205 -2.6412 1.00000
206 -2.5918 1.00000
207 -2.5609 1.00000
208 -2.5563 1.00000
209 -2.5306 1.00000
210 -2.5238 1.00000
211 -2.4353 1.00000
212 -2.4180 1.00000
213 -2.4045 1.00000
214 -2.1624 1.00000
215 -2.1602 1.00000
216 -2.1509 1.00000
217 -2.0841 1.00000
218 -2.0754 1.00000
219 -2.0725 1.00000
220 -2.0689 1.00000
221 -2.0639 1.00000
222 -2.0596 1.00000
223 -2.0407 1.00000
224 -2.0299 1.00000
225 -2.0228 1.00000
226 -1.9901 1.00000
227 -1.9750 1.00000
228 -1.9675 1.00000
229 -1.9590 1.00000
230 -1.9315 1.00000
231 -1.9292 1.00000
232 -1.9170 1.00000
233 -1.9145 1.00000
234 -1.9106 1.00000
235 -1.9066 1.00000
236 -1.8830 1.00000
237 -1.8746 1.00000
238 -1.8685 1.00000
239 -1.8134 1.00000
240 -1.8012 1.00000
241 -1.7925 1.00000
242 -1.7848 1.00000
243 -1.7723 1.00000
244 -1.7707 1.00000
245 -1.7619 1.00000
246 -1.7319 1.00000
247 -1.6789 1.00000
248 -1.6547 1.00000
249 -1.6513 1.00000
250 -1.6466 1.00000
251 -1.6406 1.00000
252 -1.6238 1.00000
253 -1.6189 1.00000
254 -1.6131 1.00000
255 -1.6026 1.00000
256 -1.5912 1.00000
257 -1.5647 1.00000
258 -1.5539 1.00000
259 -1.5488 1.00000
260 -1.5315 1.00000
261 -1.5109 1.00000
262 -1.3284 1.00000
263 -1.3001 1.00000
264 -1.2558 1.00000
265 -1.2093 1.00000
266 -1.2003 1.00000
267 -1.1922 1.00000
268 -1.1526 1.00000
269 -1.1477 1.00000
270 -1.1417 1.00000
271 -1.1372 1.00000
272 -1.1236 1.00000
273 -1.1147 1.00000
274 -1.0425 1.00000
275 -1.0361 1.00000
276 -1.0141 1.00000
277 -0.9416 1.00000
278 -0.9331 1.00000
279 -0.9306 1.00000
280 -0.9268 1.00000
281 -0.9239 1.00000
282 -0.9205 1.00000
283 -0.9086 1.00000
284 -0.8911 1.00000
285 -0.8727 1.00000
286 -0.8149 1.00000
287 -0.7974 1.00000
288 -0.7812 1.00000
289 -0.7751 1.00000
290 -0.7711 1.00000
291 -0.7681 1.00000
292 -0.7614 1.00000
293 -0.7581 1.00000
294 -0.7543 1.00000
295 -0.7478 1.00000
296 -0.7379 1.00000
297 -0.7281 1.00000
298 -0.7239 1.00000
299 -0.7176 1.00000
300 -0.7090 1.00000
301 -0.6679 1.00000
302 -0.6334 1.00000
303 -0.5919 1.00000
304 -0.5575 1.00000
305 -0.4787 1.00000
306 -0.4737 1.00000
307 -0.4670 1.00000
308 -0.4600 1.00000
309 -0.4542 1.00000
310 -0.4360 1.00000
311 -0.3609 1.00000
312 -0.3564 1.00000
313 -0.3510 1.00000
314 -0.2875 1.00000
315 -0.2806 1.00000
316 -0.2784 1.00000
317 -0.2773 1.00000
318 -0.2628 1.00000
319 -0.2577 1.00000
320 -0.2452 1.00000
321 -0.2433 1.00000
322 -0.2267 1.00000
323 -0.1899 1.00000
324 -0.1806 1.00000
325 -0.1780 1.00000
326 -0.1752 1.00000
327 -0.1701 1.00000
328 -0.1581 1.00000
329 -0.1390 1.00000
330 -0.1326 1.00000
331 -0.1267 1.00000
332 -0.1207 1.00001
333 -0.1164 1.00001
334 -0.1149 1.00001
335 -0.1127 1.00002
336 -0.1095 1.00002
337 -0.1026 1.00005
338 -0.0965 1.00011
339 -0.0893 1.00023
340 -0.0751 1.00093
341 -0.0694 1.00155
342 -0.0548 1.00493
343 -0.0011 1.03080
344 0.1202 -0.03316
345 0.1628 -0.00384
346 0.1661 -0.00296
347 0.1703 -0.00211
348 0.1734 -0.00162
349 0.1786 -0.00103
350 0.1922 -0.00028
351 0.2161 -0.00002
352 0.2261 -0.00001
353 0.2286 -0.00000
354 0.4983 -0.00000
355 0.5023 -0.00000
356 0.5143 -0.00000
357 0.5157 -0.00000
358 0.5198 -0.00000
359 0.5240 -0.00000
360 0.7289 -0.00000
361 0.7348 -0.00000
362 0.7422 -0.00000
363 0.7454 -0.00000
364 0.7499 -0.00000
365 0.7511 -0.00000
366 0.8495 -0.00000
367 0.8805 -0.00000
368 0.9081 -0.00000
369 1.2561 -0.00000
370 1.2772 -0.00000
371 1.3777 -0.00000
372 1.7563 0.00000
373 1.7779 0.00000
374 1.7840 0.00000
375 1.7900 0.00000
376 1.8361 0.00000
377 1.8988 0.00000
378 2.7819 0.00000
379 2.8053 0.00000
380 2.8559 0.00000
381 2.9360 0.00000
382 2.9779 0.00000
383 3.0510 0.00000
384 3.3524 0.00000
385 3.3547 0.00000
386 3.3624 0.00000
387 3.8213 0.00000
388 3.8333 0.00000
389 3.8379 0.00000
390 3.9923 0.00000
391 4.0446 0.00000
392 4.0618 0.00000
393 4.0668 0.00000
394 4.0807 0.00000
395 4.1029 0.00000
396 4.1754 0.00000
397 4.2901 0.00000
398 4.3033 0.00000
399 4.3231 0.00000
400 4.6949 0.00000
401 4.7043 0.00000
402 4.7168 0.00000
403 4.7315 0.00000
404 4.7980 0.00000
405 4.9526 0.00000
406 5.0014 0.00000
407 5.0082 0.00000
408 5.0712 0.00000
409 5.3505 0.00000
410 5.4494 0.00000
411 5.5275 0.00000
412 5.6083 0.00000
413 5.6540 0.00000
414 5.6927 0.00000
415 5.7460 0.00000
416 5.8182 0.00000
417 6.0041 0.00000
418 6.1146 0.00000
419 6.1231 0.00000
420 6.1354 0.00000
421 6.1487 0.00000
422 6.1664 0.00000
423 6.2086 0.00000
424 6.2381 0.00000
425 6.2839 0.00000
426 6.3228 0.00000
427 6.3692 0.00000
428 6.4750 0.00000
429 6.5292 0.00000
430 6.5692 0.00000
431 6.6215 0.00000
432 6.6645 0.00000
433 6.6985 0.00000
434 6.7036 0.00000
435 6.7630 0.00000
436 6.7899 0.00000
437 6.8607 0.00000
438 6.8989 0.00000
439 6.9131 0.00000
440 7.0580 0.00000
441 7.0982 0.00000
442 7.1581 0.00000
443 7.2060 0.00000
444 7.2423 0.00000
445 7.2894 0.00000
446 7.4102 0.00000
447 7.4524 0.00000
448 7.5880 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
-6.591 0.000 0.000 -0.012 0.000 -6.690 0.000 0.000
0.000 -6.473 -0.000 0.000 -0.011 0.000 -6.576 -0.000
0.000 -0.000 -6.465 0.001 -0.000 0.000 -0.000 -6.568
-0.012 0.000 0.001 -6.474 0.001 -0.012 0.000 0.001
0.000 -0.011 -0.000 0.001 -6.591 0.000 -0.011 -0.000
-6.690 0.000 0.000 -0.012 0.000 -6.774 0.000 0.000
0.000 -6.576 -0.000 0.000 -0.011 0.000 -6.663 -0.000
0.000 -0.000 -6.568 0.001 -0.000 0.000 -0.000 -6.655
-0.012 0.000 0.001 -6.577 0.001 -0.011 0.000 0.001
0.000 -0.011 -0.000 0.001 -6.690 0.000 -0.011 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.000 -0.053 -0.001 0.000 -0.000 0.000 -0.053
-0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.591 0.000 0.000 -0.012 0.000 -6.690 0.000 0.000
0.000 -6.473 -0.000 0.000 -0.011 0.000 -6.576 -0.000
0.000 -0.000 -6.465 0.001 -0.000 0.000 -0.000 -6.568
-0.012 0.000 0.001 -6.474 0.001 -0.012 0.000 0.001
0.000 -0.011 -0.000 0.001 -6.591 0.000 -0.011 -0.000
-6.690 0.000 0.000 -0.012 0.000 -6.774 0.000 0.000
0.000 -6.576 -0.000 0.000 -0.011 0.000 -6.663 -0.000
0.000 -0.000 -6.568 0.001 -0.000 0.000 -0.000 -6.655
-0.012 0.000 0.001 -6.577 0.001 -0.011 0.000 0.001
0.000 -0.011 -0.000 0.001 -6.690 0.000 -0.011 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.000 -0.053 -0.001 0.000 -0.000 0.000 -0.053
-0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.150 -0.002 0.007 -0.232 0.001 -2.116 0.002 -0.004 0.051 -0.001 0.002 -0.001 0.000 0.000 -0.051 0.000
-0.002 4.036 -0.005 0.006 -0.226 0.002 -2.226 0.002 -0.002 0.055 -0.003 0.001 -0.266 -0.001 -0.000 0.015
0.007 -0.005 4.337 0.019 -0.009 -0.004 0.002 -2.757 -0.010 0.007 0.858 -0.142 0.001 -0.327 0.000 -0.000
-0.232 0.006 0.019 4.017 0.000 0.060 -0.002 -0.010 -2.216 0.001 0.008 -0.002 0.000 -0.001 -0.265 -0.000
0.001 -0.226 -0.009 0.000 3.150 -0.001 0.047 0.007 0.000 -2.118 -0.003 -0.000 -0.050 0.001 -0.000 0.003
-2.116 0.002 -0.004 0.060 -0.001 2.714 -0.001 0.002 0.070 0.000 -0.002 0.000 -0.000 -0.000 0.051 0.000
0.002 -2.226 0.002 -0.002 0.047 -0.001 2.247 -0.000 -0.001 0.073 0.002 -0.000 0.251 0.001 -0.000 -0.017
-0.004 0.002 -2.757 -0.010 0.007 0.002 -0.000 2.953 0.005 -0.006 -0.746 0.099 -0.001 0.381 -0.001 0.000
0.051 -0.002 -0.010 -2.216 0.000 0.070 -0.001 0.005 2.243 -0.001 -0.005 0.001 -0.001 0.000 0.251 0.000
-0.001 0.055 0.007 0.001 -2.118 0.000 0.073 -0.006 -0.001 2.718 0.003 -0.000 0.049 -0.001 0.000 -0.003
0.002 -0.003 0.858 0.008 -0.003 -0.002 0.002 -0.746 -0.005 0.003 2.318 -0.470 0.001 0.188 -0.000 -0.000
-0.001 0.001 -0.142 -0.002 -0.000 0.000 -0.000 0.099 0.001 -0.000 -0.470 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.266 0.001 0.000 -0.050 -0.000 0.251 -0.001 -0.001 0.049 0.001 -0.000 0.280 0.000 -0.000 -0.014
0.000 -0.001 -0.327 -0.001 0.001 -0.000 0.001 0.381 0.000 -0.001 0.188 -0.068 0.000 0.154 -0.000 -0.000
-0.051 -0.000 0.000 -0.265 -0.000 0.051 -0.000 -0.001 0.251 0.000 -0.000 0.000 -0.000 -0.000 0.280 0.000
0.000 0.015 -0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001
-0.000 -0.000 0.008 0.000 -0.000 0.000 -0.000 -0.020 0.000 0.000 -0.017 0.005 0.000 -0.009 0.000 -0.000
0.003 -0.000 -0.000 0.015 0.000 -0.003 0.000 0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.69877
E6 (eV) : -19.9313
E8 (eV) : -17.7674
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388354.50031387592.28361************ -487.46167 -175.93015 55.89204
Hartree398704.00165398104.84639************ -304.31630 -120.63448 83.48371
E(xc) -2990.66249 -2991.27155 -3010.12201 -0.70419 -0.21413 -0.13197
Local ************************805067.80681 772.55031 298.85386 -136.82495
n-local 306.71192 307.29331 244.67688 -0.84741 -0.96897 -0.75363
augment 3335.96325 3335.83155 3451.81696 0.66438 -0.28545 -0.53125
Kinetic 9846.47220 9849.44832 10190.17118 19.44871 -2.62205 -2.38913
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66961 -39.61828 -26.65257 0.02466 0.02128 -0.01975
-------------------------------------------------------------------------------------
Total -66.15854 -65.86587 3.06476 -0.64152 -1.78009 -1.27493
in kB -34.27390 -34.12228 1.58772 -0.33234 -0.92219 -0.66048
external pressure = -22.27 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.103E+01 0.582E-02 0.287E+04 0.102E+01 0.217E-01 -.287E+04 0.190E-01 -.307E-01 -.101E+01 0.608E-04 0.166E-03 0.431E-02
-.281E+00 -.205E+01 0.287E+04 0.282E+00 0.205E+01 -.287E+04 -.421E-02 0.754E-02 -.103E+01 0.130E-04 -.152E-03 0.420E-02
-.573E+00 -.767E+00 0.287E+04 0.569E+00 0.780E+00 -.287E+04 0.438E-02 -.143E-01 -.105E+01 0.806E-04 0.155E-03 0.426E-02
0.230E+00 -.277E+01 0.287E+04 -.236E+00 0.276E+01 -.287E+04 0.549E-02 0.145E-01 -.105E+01 0.618E-04 -.105E-03 0.423E-02
0.956E-01 0.187E+01 0.287E+04 -.101E+00 -.187E+01 -.287E+04 0.863E-02 -.119E-01 -.105E+01 0.530E-05 0.159E-03 0.419E-02
-.326E+00 0.179E+00 0.286E+04 0.323E+00 -.206E+00 -.286E+04 0.517E-02 0.236E-01 -.108E+01 -.208E-04 -.721E-04 0.421E-02
-.131E+01 0.246E+01 0.287E+04 0.129E+01 -.244E+01 -.287E+04 0.178E-01 -.215E-01 -.108E+01 0.246E-04 0.105E-03 0.421E-02
0.395E+00 0.216E-01 0.287E+04 -.410E+00 -.364E-01 -.287E+04 0.146E-01 0.136E-01 -.106E+01 0.151E-04 -.119E-03 0.416E-02
0.375E+00 -.214E+01 0.287E+04 -.383E+00 0.213E+01 -.287E+04 0.942E-02 0.343E-02 -.105E+01 -.884E-04 -.129E-03 0.424E-02
0.366E+00 -.290E+00 0.287E+04 -.381E+00 0.326E+00 -.287E+04 0.165E-01 -.395E-01 -.101E+01 -.879E-04 0.146E-03 0.428E-02
-.591E+00 -.156E+01 0.287E+04 0.582E+00 0.154E+01 -.287E+04 0.117E-01 0.103E-01 -.100E+01 0.111E-04 -.197E-03 0.423E-02
0.101E+01 -.750E+00 0.288E+04 -.101E+01 0.789E+00 -.288E+04 0.297E-02 -.374E-01 -.105E+01 -.553E-04 0.129E-03 0.423E-02
-.479E+00 0.111E+01 0.287E+04 0.492E+00 -.114E+01 -.287E+04 -.112E-01 0.217E-01 -.107E+01 0.529E-05 -.136E-03 0.415E-02
0.600E-01 0.240E+01 0.287E+04 -.556E-01 -.239E+01 -.287E+04 -.528E-02 -.166E-01 -.101E+01 0.293E-04 0.705E-04 0.419E-02
0.246E+00 0.101E+01 0.286E+04 -.238E+00 -.102E+01 -.286E+04 -.937E-02 0.124E-01 -.998E+00 0.889E-06 -.147E-03 0.407E-02
0.119E+01 0.185E+01 0.287E+04 -.119E+01 -.184E+01 -.287E+04 0.104E-02 -.149E-01 -.101E+01 -.587E-04 0.118E-03 0.414E-02
0.182E+00 -.230E+01 0.106E+04 -.188E+00 0.230E+01 -.106E+04 0.871E-02 -.545E-02 -.382E+00 -.230E-04 -.302E-04 0.219E-02
-.272E+01 0.441E+00 0.107E+04 0.274E+01 -.410E+00 -.107E+04 -.875E-02 -.272E-01 -.414E+00 0.522E-04 0.227E-03 0.227E-02
-.314E+01 -.355E+01 0.107E+04 0.316E+01 0.357E+01 -.107E+04 -.132E-01 -.107E-01 -.394E+00 0.102E-03 0.974E-05 0.220E-02
0.370E+01 0.130E+01 0.107E+04 -.368E+01 -.128E+01 -.107E+04 -.136E-01 -.249E-01 -.356E+00 -.131E-03 0.197E-03 0.228E-02
-.228E-01 0.684E+00 0.105E+04 0.306E-01 -.683E+00 -.105E+04 -.316E-02 0.619E-02 -.402E+00 -.371E-04 -.339E-03 0.218E-02
0.348E+01 0.454E+01 0.105E+04 -.336E+01 -.448E+01 -.105E+04 -.110E+00 -.419E-01 -.505E+00 -.137E-03 -.152E-04 0.233E-02
-.257E+00 -.285E+01 0.106E+04 0.283E+00 0.288E+01 -.106E+04 -.233E-01 -.200E-01 -.367E+00 -.293E-04 -.137E-03 0.227E-02
-.152E+00 0.238E+01 0.106E+04 0.224E+00 -.236E+01 -.106E+04 -.650E-01 -.227E-01 -.480E+00 -.667E-05 -.300E-04 0.237E-02
-.396E+01 0.440E+00 0.108E+04 0.394E+01 -.413E+00 -.108E+04 0.166E-01 -.296E-01 -.361E+00 0.872E-04 0.169E-03 0.219E-02
-.264E+00 -.607E+01 0.108E+04 0.256E+00 0.604E+01 -.108E+04 0.952E-02 0.297E-01 -.369E+00 0.750E-04 0.616E-04 0.214E-02
0.306E+01 0.143E+01 0.108E+04 -.308E+01 -.144E+01 -.108E+04 0.202E-01 0.950E-03 -.302E+00 -.101E-04 0.148E-03 0.219E-02
0.304E+01 -.463E+01 0.107E+04 -.306E+01 0.461E+01 -.107E+04 0.221E-01 0.252E-01 -.363E+00 -.155E-03 0.670E-04 0.210E-02
-.331E+01 0.417E+01 0.106E+04 0.327E+01 -.417E+01 -.106E+04 0.374E-01 0.587E-02 -.415E+00 0.592E-04 -.408E-04 0.225E-02
0.252E+00 0.618E+00 0.105E+04 -.284E+00 -.634E+00 -.105E+04 0.315E-01 0.203E-01 -.425E+00 0.709E-04 -.246E-03 0.212E-02
0.552E+00 0.657E+01 0.106E+04 -.593E+00 -.658E+01 -.106E+04 0.384E-01 0.230E-01 -.380E+00 0.817E-04 0.262E-04 0.215E-02
-.417E-01 -.318E+01 0.105E+04 0.328E-01 0.312E+01 -.105E+04 0.854E-02 0.712E-01 -.483E+00 -.458E-05 -.617E-04 0.223E-02
0.129E+02 0.190E+02 -.759E+03 -.127E+02 -.189E+02 0.759E+03 -.181E+00 -.749E-01 0.628E-01 -.275E-03 -.875E-04 -.281E-02
0.159E+02 -.547E+01 -.739E+03 -.159E+02 0.545E+01 0.739E+03 0.203E-01 0.186E-01 0.354E+00 -.291E-03 -.506E-05 -.269E-02
0.976E+01 0.943E+01 -.780E+03 -.972E+01 -.943E+01 0.780E+03 -.193E-01 0.338E-02 0.318E+00 -.165E-03 -.122E-03 -.242E-02
0.195E+01 -.439E+01 -.771E+03 -.197E+01 0.437E+01 0.770E+03 0.267E-01 0.226E-01 0.405E+00 -.354E-04 0.802E-04 -.257E-02
0.211E+01 0.148E+02 -.783E+03 -.210E+01 -.148E+02 0.783E+03 -.683E-02 0.229E-01 0.356E+00 -.785E-04 -.249E-03 -.270E-02
-.464E+01 -.520E+01 -.785E+03 0.465E+01 0.522E+01 0.785E+03 -.710E-02 -.902E-02 0.403E+00 -.220E-04 -.144E-03 -.259E-02
0.265E+01 0.578E+01 -.787E+03 -.266E+01 -.580E+01 0.787E+03 0.169E-01 0.355E-01 0.390E+00 -.260E-03 -.921E-04 -.238E-02
0.710E+01 -.607E+01 -.778E+03 -.708E+01 0.613E+01 0.778E+03 -.128E-01 -.537E-01 0.411E+00 -.170E-03 -.132E-03 -.272E-02
-.170E+02 -.824E+01 -.742E+03 0.170E+02 0.822E+01 0.742E+03 0.223E-01 0.216E-01 0.324E+00 0.279E-03 0.214E-03 -.281E-02
-.101E+02 0.156E+02 -.741E+03 0.101E+02 -.156E+02 0.741E+03 -.144E-01 0.160E-01 0.340E+00 0.162E-03 -.246E-04 -.295E-02
-.146E+01 -.100E+02 -.715E+03 0.150E+01 0.100E+02 0.715E+03 -.378E-01 0.157E-01 0.291E+00 0.468E-04 0.124E-03 -.295E-02
-.105E+02 0.617E+01 -.768E+03 0.105E+02 -.629E+01 0.767E+03 -.121E-01 0.122E+00 0.458E+00 0.275E-03 -.652E-04 -.253E-02
-.681E+01 -.165E+02 -.753E+03 0.677E+01 0.166E+02 0.752E+03 0.336E-01 -.890E-01 0.502E+00 0.166E-03 0.232E-03 -.256E-02
-.149E+01 -.178E+01 -.791E+03 0.148E+01 0.179E+01 0.790E+03 0.116E-01 0.425E-02 0.343E+00 0.103E-03 0.903E-04 -.236E-02
0.445E+01 -.189E+02 -.764E+03 -.446E+01 0.190E+02 0.763E+03 0.162E-01 0.142E-02 0.366E+00 0.258E-04 0.224E-03 -.270E-02
-.340E+01 0.670E+01 -.786E+03 0.340E+01 -.669E+01 0.785E+03 -.263E-02 0.895E-03 0.375E+00 0.233E-03 -.553E-04 -.268E-02
0.157E+02 0.619E+02 -.239E+04 -.164E+02 -.628E+02 0.239E+04 0.664E+00 0.885E+00 0.265E+01 -.493E-03 -.114E-03 -.120E-01
0.252E+02 0.626E+02 -.261E+04 -.252E+02 -.629E+02 0.261E+04 0.517E-01 0.290E+00 0.910E+00 -.895E-03 -.810E-03 -.102E-01
0.706E+02 0.534E+02 -.252E+04 -.712E+02 -.541E+02 0.251E+04 0.542E+00 0.670E+00 0.226E+01 -.106E-02 -.294E-03 -.101E-01
-.162E+02 0.673E+02 -.259E+04 0.163E+02 -.675E+02 0.259E+04 -.515E-01 0.164E+00 0.780E+00 0.350E-03 -.102E-02 -.108E-01
0.237E+02 -.820E+02 -.246E+04 -.235E+02 0.829E+02 0.246E+04 -.187E+00 -.750E+00 0.162E+01 -.537E-03 0.755E-03 -.101E-01
0.978E+01 -.240E+02 -.263E+04 -.984E+01 0.240E+02 0.263E+04 0.661E-01 -.188E-01 0.813E+00 0.968E-04 -.205E-04 -.944E-02
0.501E+02 -.308E+02 -.258E+04 -.504E+02 0.311E+02 0.258E+04 0.311E+00 -.216E+00 0.109E+01 -.469E-03 0.746E-04 -.926E-02
0.734E+01 0.878E+01 -.264E+04 -.735E+01 -.876E+01 0.264E+04 0.102E-01 -.104E-01 0.908E+00 -.238E-03 -.531E-03 -.941E-02
0.147E+02 0.204E+02 -.264E+04 -.147E+02 -.205E+02 0.264E+04 0.368E-01 0.119E+00 0.919E+00 -.287E-03 -.222E-03 -.931E-02
0.330E+01 0.118E+02 -.262E+04 -.334E+01 -.118E+02 0.262E+04 0.595E-01 0.148E-01 0.944E+00 0.356E-03 -.170E-03 -.959E-02
-.242E+02 0.194E+02 -.263E+04 0.242E+02 -.195E+02 0.263E+04 0.253E-01 0.768E-01 0.867E+00 0.835E-03 -.359E-03 -.977E-02
-.792E+02 0.216E+02 -.251E+04 0.798E+02 -.217E+02 0.251E+04 -.524E+00 0.196E+00 0.746E+00 0.120E-02 -.263E-04 -.112E-01
-.114E+02 -.189E+02 -.264E+04 0.114E+02 0.189E+02 0.264E+04 -.388E-01 -.380E-01 0.871E+00 -.594E-04 0.281E-03 -.939E-02
-.453E+02 -.841E+02 -.247E+04 0.458E+02 0.847E+02 0.247E+04 -.417E+00 -.513E+00 0.194E+00 0.451E-03 0.115E-02 -.105E-01
-.571E+01 -.486E+02 -.262E+04 0.572E+01 0.487E+02 0.262E+04 -.138E-01 -.603E-01 0.838E+00 0.199E-03 0.736E-03 -.939E-02
-.324E+02 -.285E+02 -.262E+04 0.324E+02 0.285E+02 0.262E+04 -.111E-01 -.238E-01 0.871E+00 0.588E-03 0.450E-03 -.973E-02
-.640E+02 0.631E+02 -.296E+03 0.690E+02 -.685E+02 0.298E+03 -.533E+01 0.560E+01 -.134E+01 0.199E-03 0.146E-03 -.281E-02
-.549E+02 -.698E+02 -.286E+03 0.584E+02 0.751E+02 0.284E+03 -.403E+01 -.531E+01 0.236E+01 0.142E-03 0.402E-03 -.197E-02
-.420E+02 0.215E+02 -.307E+03 0.495E+02 -.239E+02 0.308E+03 -.758E+01 0.246E+01 -.118E+01 -.730E-03 0.266E-03 -.211E-02
0.165E+02 -.947E+02 -.316E+03 -.167E+02 0.103E+03 0.317E+03 -.347E-01 -.804E+01 -.929E+00 -.414E-03 0.297E-03 -.142E-02
-.447E+01 -.262E+02 -.177E+04 -.350E+02 0.282E+02 0.178E+04 0.398E+02 -.229E+01 -.983E+01 -.515E-04 0.217E-02 -.152E-01
0.173E+03 0.799E+01 -.183E+04 -.209E+03 -.349E+02 0.182E+04 0.361E+02 0.269E+02 0.751E+01 -.327E-02 0.105E-02 -.951E-02
-.281E+03 0.113E+03 -.152E+04 0.324E+03 -.123E+03 0.149E+04 -.417E+02 0.984E+01 0.247E+02 0.114E-01 -.249E-02 -.116E-01
0.180E+03 -.175E+03 -.156E+04 -.213E+03 0.210E+03 0.154E+04 0.340E+02 -.347E+02 0.128E+02 -.897E-02 0.963E-02 -.723E-02
0.175E+02 0.150E+03 -.167E+04 -.193E+02 -.154E+03 0.168E+04 0.132E+01 0.402E+01 -.599E+01 -.165E-03 -.147E-02 -.853E-03
-----------------------------------------------------------------------------------------------
-.530E+02 0.776E+00 -.279E+02 0.568E-13 -.341E-12 0.432E-11 0.530E+02 -.786E+00 0.281E+02 -.190E-02 0.988E-02 -.153E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00379 6.36646 0.01716 0.001145 -0.002999 -0.009950
9.61951 8.76647 0.01354 -0.003375 0.001144 -0.008003
8.23335 6.36690 0.01276 -0.000053 -0.000712 -0.014789
6.84541 8.76755 0.01915 0.000209 0.000222 -0.013207
12.38969 3.96414 0.01816 0.003551 -0.004717 -0.009301
11.00562 1.56217 0.02736 0.002788 -0.003515 -0.007663
9.61950 3.96386 0.01694 0.000675 -0.003633 -0.014204
2.69124 1.56655 0.02271 0.000020 -0.001479 -0.009016
15.16104 8.76642 0.02396 0.001606 -0.001449 -0.012819
13.77292 6.36727 0.01416 0.001428 -0.003360 -0.003800
12.38898 8.76486 0.02079 0.002467 -0.003196 -0.001705
5.45931 6.36672 0.01067 -0.000534 0.001292 -0.011351
8.23216 1.56138 0.02371 0.001928 -0.004760 -0.007632
6.84728 3.96319 0.01427 -0.000818 -0.001975 -0.017169
5.46087 1.56326 0.02740 -0.001033 -0.001344 0.001368
4.07445 3.96377 0.01710 0.000016 -0.001351 0.000381
12.39020 7.16197 2.31676 0.001984 0.000034 -0.010355
11.00779 4.75965 2.31037 0.003102 0.003697 -0.021620
9.62127 7.16574 2.30888 0.004141 0.001460 -0.022899
13.77775 4.76179 2.30955 0.006032 0.000590 -0.006824
11.00621 9.56242 2.32147 0.004568 0.006554 -0.012337
4.08412 2.36692 2.32807 0.014613 0.010615 0.018984
8.23746 9.56982 2.31051 0.002744 0.008427 -0.014027
12.39899 2.36234 2.32230 0.007226 0.003862 -0.011305
8.23464 4.76107 2.30271 0.001377 -0.002157 -0.021945
6.84663 7.16351 2.30327 0.002281 -0.001121 -0.030409
5.46234 4.76087 2.30455 0.003546 -0.005402 -0.007624
15.16105 7.16093 2.31006 -0.000558 -0.000576 -0.015921
9.62065 2.35869 2.31622 -0.003576 0.005410 -0.018497
13.77515 9.56235 2.32309 -0.000298 0.003036 -0.009605
6.84797 2.36250 2.32034 -0.002401 0.009049 -0.003945
16.54963 9.56127 2.32566 -0.000317 0.008900 -0.018890
5.47090 3.16245 4.58776 0.034565 0.023349 0.053530
4.07288 5.55772 4.55375 -0.000342 0.002924 -0.009074
2.69574 3.15887 4.58404 0.015559 0.005515 -0.005582
12.38879 5.55453 4.56762 0.005847 0.004032 -0.015796
6.84741 0.75945 4.58551 -0.000361 0.001581 -0.010360
11.00551 7.96239 4.57714 0.004839 0.007738 -0.019775
4.07739 0.76373 4.58245 0.006789 0.011077 -0.015886
13.77771 7.96550 4.57309 0.006370 0.006548 -0.012352
9.62729 5.55871 4.55401 0.009907 0.001208 -0.039095
8.23945 3.15537 4.56198 0.003807 0.001096 -0.019294
6.85342 5.56142 4.54272 0.002627 0.017908 -0.029462
11.01405 3.14824 4.56740 0.011476 0.000868 -0.040698
8.23323 7.97992 4.55041 -0.001853 0.025622 -0.053022
1.30650 0.76240 4.58305 0.006190 0.011308 -0.013729
5.46253 7.96469 4.56879 0.002709 0.021087 -0.040271
9.62143 0.75886 4.58405 0.002512 0.010455 -0.018848
6.84729 3.95588 6.83994 -0.011913 0.000568 -0.017569
5.45804 1.54778 6.88811 -0.009138 -0.017639 0.008308
4.05802 3.96317 6.86519 -0.025808 0.019070 0.030224
8.23645 1.55284 6.87952 0.011424 -0.008319 -0.012145
5.46370 6.37586 6.81494 -0.012888 0.050625 -0.037936
15.15977 8.76109 6.88511 0.003431 0.015026 -0.006490
13.76236 6.36802 6.84518 0.003017 0.011229 0.007525
12.38964 8.76123 6.88423 0.006089 0.006145 -0.002612
2.68647 1.55361 6.88686 0.010033 0.012423 -0.001980
12.38654 3.95717 6.87508 0.019674 0.009766 -0.005361
11.00512 1.55436 6.88633 0.014774 0.003785 -0.011986
9.64519 3.95454 6.83517 0.062652 0.006121 -0.058862
9.62139 8.76529 6.87629 0.016383 0.028902 -0.005840
8.25953 6.39588 6.80076 0.055105 0.081844 -0.062914
6.85109 8.76491 6.87614 -0.000517 0.026578 -0.009456
11.00787 6.36160 6.87256 0.021140 0.011490 -0.008912
8.22533 3.93845 9.28132 -0.334848 0.152676 0.004366
8.12241 5.38316 8.76921 -0.458738 -0.072744 0.058465
5.57700 4.84981 9.50142 -0.067202 0.061557 -0.047672
4.67471 6.09980 9.46826 -0.142072 -0.109638 -0.052677
7.54141 4.63810 9.11996 0.401880 -0.234895 -0.460243
4.64385 5.12703 9.35444 0.153784 0.003842 0.249103
8.72499 3.64843 11.16690 0.488855 -0.186880 0.091713
6.58469 4.89844 11.55383 0.117189 0.000530 0.415203
7.54500 3.89480 11.96355 -0.487432 -0.044922 0.573541
-----------------------------------------------------------------------------------
total drift: -0.000179 -0.000090 0.016247
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8016234000 eV
energy without entropy= -454.8073947028 energy(sigma->0) = -454.80354717
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 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 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.199 7.838
27 0.365 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.198 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.196 7.834
33 0.367 0.277 7.188 7.831
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.275 7.198 7.840
42 0.366 0.274 7.199 7.839
43 0.367 0.275 7.200 7.842
44 0.366 0.275 7.199 7.840
45 0.367 0.274 7.202 7.843
46 0.366 0.274 7.198 7.837
47 0.366 0.275 7.196 7.837
48 0.365 0.273 7.199 7.837
49 0.359 0.224 7.202 7.786
50 0.374 0.212 7.208 7.795
51 0.363 0.212 7.208 7.783
52 0.375 0.214 7.207 7.796
53 0.372 0.217 7.216 7.805
54 0.375 0.214 7.204 7.794
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.793
60 0.378 0.218 7.216 7.812
61 0.377 0.218 7.200 7.794
62 0.384 0.226 7.223 7.833
63 0.376 0.216 7.203 7.794
64 0.376 0.217 7.203 7.795
65 1.151 0.637 0.351 2.139
66 1.143 0.646 0.337 2.126
67 1.161 0.647 0.348 2.156
68 1.175 0.625 0.348 2.149
69 0.149 0.637 0.000 0.786
70 0.148 0.637 0.000 0.785
71 0.155 0.625 0.000 0.780
72 0.156 0.622 0.000 0.778
73 0.521 0.700 0.112 1.333
--------------------------------------------------
tot 29.45 21.42 462.37 513.24
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -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 0.001 0.000 0.001
--------------------------------------------------
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): 6822.660
User time (sec): 6006.262
System time (sec): 816.398
Elapsed time (sec): 6829.280
Maximum memory used (kb): 223048.
Average memory used (kb): N/A
Minor page faults: 217969
Major page faults: 0
Voluntary context switches: 3418