./iterations/neb1_max1_image03_iter7_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.24 19:24:20
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 0.665 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79
18 2.79
2 0.415 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.79
19 2.79
4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79
23 2.79
5 0.915 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.79
20 2.79
6 0.915 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.79
24 2.80
7 0.665 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.79
18 2.79
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79
22 2.80
9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79
28 2.79
10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.79
20 2.80
11 0.665 0.916 1.000- 10 2.77 9 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.79 21 2.79
17 2.79
12 0.165 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.79
13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.79
14 0.415 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79
27 2.79
15 0.415 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.79
22 2.80
16 0.165 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.79
22 2.80
17 0.749 0.749 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.79
18 0.749 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.79 7 2.79
19 0.499 0.749 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.999 0.499 0.079- 36 2.76 24 2.76 22 2.77 34 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.79 5 2.79 10 2.80
21 0.499 0.999 0.079- 37 2.77 38 2.77 23 2.77 39 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.249 0.249 0.079- 33 2.76 24 2.76 39 2.77 20 2.77 31 2.77 27 2.77 23 2.77 21 2.77
35 2.78 16 2.80 8 2.80 15 2.80
23 0.249 0.999 0.078- 45 2.77 46 2.77 21 2.77 39 2.77 24 2.77 19 2.77 32 2.77 26 2.77
22 2.77 8 2.78 2 2.79 4 2.79
24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.79 5 2.79 35 2.80 6 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.77 41 2.77 29 2.77 19 2.77 31 2.77 18 2.77 26 2.77
27 2.77 7 2.79 14 2.79 3 2.79
26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77
27 2.77 3 2.78 12 2.79 4 2.79
27 0.249 0.499 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.77
33 2.78 16 2.79 14 2.79 12 2.79
28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78
34 2.78 10 2.78 12 2.79 9 2.79
29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.79 13 2.79
30 0.748 0.999 0.078- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.77
28 2.77 13 2.79 11 2.79 9 2.79
31 0.498 0.249 0.079- 42 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.78 14 2.79 13 2.79
32 0.999 0.999 0.078- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.78
28 2.78 6 2.78 4 2.79 9 2.79
33 0.331 0.332 0.157- 35 2.75 49 2.75 34 2.76 22 2.76 39 2.77 27 2.78 37 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 27 2.77 40 2.78 43 2.78 53 2.78
47 2.78 28 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.80
36 0.832 0.582 0.156- 20 2.76 18 2.77 41 2.77 38 2.77 44 2.77 17 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 30 2.76 42 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77
33 2.78 50 2.79 52 2.81 56 2.81
38 0.582 0.832 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.082 0.156- 22 2.77 45 2.77 46 2.77 21 2.77 23 2.77 38 2.77 33 2.77 35 2.77
37 2.77 50 2.79 57 2.80 61 2.80
40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.80 54 2.81 56 2.81
41 0.583 0.581 0.156- 18 2.76 43 2.77 36 2.77 19 2.77 25 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.81
42 0.583 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.77 48 2.77 18 2.77 36 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.332 0.832 0.156- 19 2.76 23 2.77 43 2.77 39 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.81 62 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 23 2.77 39 2.77 47 2.77 32 2.77 48 2.77 45 2.77
35 2.78 57 2.80 63 2.81 59 2.81
47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 32 2.77 30 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 52 2.77 43 2.77 62 2.78
50 2.79 53 2.80 51 2.80
50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.79 51 2.80
33 2.80
51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.79 57 2.79 49 2.80 50 2.80 35 2.80
53 2.81 34 2.84 33 2.85
52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 58 2.79 36 2.79 40 2.80 53 2.80
34 2.80
56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.80
58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80
36 2.81
59 0.916 0.165 0.236- 58 2.76 57 2.77 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 49 2.77 59 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80
42 2.82
61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80
45 2.81
62 0.416 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81
43 2.82
63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.499 0.360 0.323- 69 0.98 66 1.55 67 2.41 49 2.73
66 0.412 0.520 0.316- 69 0.99 65 1.55 67 2.31 49 2.65
67 0.252 0.445 0.322- 70 1.00 68 1.58 66 2.31 65 2.41 51 2.71
68 0.089 0.541 0.320- 70 0.98 67 1.58 51 2.67
69 0.407 0.441 0.330- 65 0.98 66 0.99
70 0.163 0.444 0.316- 68 0.98 67 1.00
71 0.551 0.455 0.404-
72 0.295 0.587 0.421-
73 0.422 0.456 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 : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665058130 0.665747900 0.999884170
0.415203230 0.915607440 0.999820160
0.415191360 0.665781750 0.999853410
0.165096150 0.915795100 0.999719830
0.915186390 0.415653350 0.000078790
0.915113750 0.165773390 0.999862430
0.665245940 0.415622780 0.999795690
0.165152920 0.165800990 0.000126110
0.914985860 0.915829010 0.999721690
0.915037350 0.665700070 0.999926370
0.665139100 0.915661000 0.999787730
0.165057950 0.665766530 0.999824840
0.665284030 0.165565980 0.999833500
0.415201190 0.415581340 0.999819900
0.415149540 0.165590340 0.000036110
0.165093260 0.415594490 0.000069520
0.748615480 0.748793730 0.078505770
0.748710140 0.498949260 0.078531010
0.498678520 0.748878010 0.078579490
0.998921610 0.498759990 0.078886890
0.498556720 0.998848140 0.078532820
0.248531050 0.249266920 0.079025570
0.248728410 0.999058090 0.078467350
0.999129670 0.249349530 0.078866640
0.498689820 0.498856650 0.078319890
0.248583480 0.749063580 0.078311100
0.248540110 0.498842670 0.078534260
0.998626850 0.748727050 0.078366670
0.748790110 0.248944530 0.078495150
0.748495910 0.999078360 0.078467780
0.498206160 0.249044720 0.078516630
0.998517250 0.999348470 0.078340940
0.331016500 0.332346700 0.156731190
0.082387480 0.581677000 0.156686300
0.083075710 0.332784490 0.157683160
0.832048320 0.581880660 0.156369700
0.582247850 0.082159610 0.156160410
0.582439360 0.831903890 0.156219350
0.332264920 0.081563280 0.156405590
0.832299050 0.832326100 0.155929910
0.582547250 0.581465690 0.156225710
0.582936160 0.331236550 0.155724910
0.332279680 0.582636800 0.155717310
0.832981080 0.331555430 0.156148040
0.331920930 0.832269150 0.156080180
0.082076720 0.082485160 0.156181710
0.081482640 0.832958780 0.155638640
0.832332160 0.082137580 0.156316040
0.416828940 0.414754140 0.233353310
0.417075890 0.162821270 0.235306980
0.164052610 0.415263580 0.237643560
0.666307020 0.164353820 0.235689090
0.165367100 0.667673110 0.234387750
0.915592550 0.915363100 0.235409300
0.913509130 0.666971230 0.235120940
0.665859510 0.914828980 0.235450600
0.166026110 0.163044470 0.235710460
0.913716740 0.415115400 0.235697910
0.915794700 0.164720390 0.235607700
0.666437540 0.414742640 0.235370320
0.416103000 0.914367910 0.235539840
0.416296360 0.665527470 0.235479490
0.165894950 0.915022450 0.235304230
0.665412000 0.665059480 0.235602100
0.498661240 0.359798290 0.323163480
0.411680780 0.519928330 0.315752400
0.251751620 0.444674310 0.321874150
0.088586420 0.541068680 0.319521960
0.407281760 0.441124720 0.329850800
0.163387520 0.444041660 0.316183490
0.551464170 0.455430410 0.404304420
0.294536900 0.586709460 0.421484440
0.421686360 0.455646090 0.411846320
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)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
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 13.205630 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
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
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 0.03471666 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)
0.66505813 0.66574790 0.99988417
0.41520323 0.91560744 0.99982016
0.41519136 0.66578175 0.99985341
0.16509615 0.91579510 0.99971983
0.91518639 0.41565335 0.00007879
0.91511375 0.16577339 0.99986243
0.66524594 0.41562278 0.99979569
0.16515292 0.16580099 0.00012611
0.91498586 0.91582901 0.99972169
0.91503735 0.66570007 0.99992637
0.66513910 0.91566100 0.99978773
0.16505795 0.66576653 0.99982484
0.66528403 0.16556598 0.99983350
0.41520119 0.41558134 0.99981990
0.41514954 0.16559034 0.00003611
0.16509326 0.41559449 0.00006952
0.74861548 0.74879373 0.07850577
0.74871014 0.49894926 0.07853101
0.49867852 0.74887801 0.07857949
0.99892161 0.49875999 0.07888689
0.49855672 0.99884814 0.07853282
0.24853105 0.24926692 0.07902557
0.24872841 0.99905809 0.07846735
0.99912967 0.24934953 0.07886664
0.49868982 0.49885665 0.07831989
0.24858348 0.74906358 0.07831110
0.24854011 0.49884267 0.07853426
0.99862685 0.74872705 0.07836667
0.74879011 0.24894453 0.07849515
0.74849591 0.99907836 0.07846778
0.49820616 0.24904472 0.07851663
0.99851725 0.99934847 0.07834094
0.33101650 0.33234670 0.15673119
0.08238748 0.58167700 0.15668630
0.08307571 0.33278449 0.15768316
0.83204832 0.58188066 0.15636970
0.58224785 0.08215961 0.15616041
0.58243936 0.83190389 0.15621935
0.33226492 0.08156328 0.15640559
0.83229905 0.83232610 0.15592991
0.58254725 0.58146569 0.15622571
0.58293616 0.33123655 0.15572491
0.33227968 0.58263680 0.15571731
0.83298108 0.33155543 0.15614804
0.33192093 0.83226915 0.15608018
0.08207672 0.08248516 0.15618171
0.08148264 0.83295878 0.15563864
0.83233216 0.08213758 0.15631604
0.41682894 0.41475414 0.23335331
0.41707589 0.16282127 0.23530698
0.16405261 0.41526358 0.23764356
0.66630702 0.16435382 0.23568909
0.16536710 0.66767311 0.23438775
0.91559255 0.91536310 0.23540930
0.91350913 0.66697123 0.23512094
0.66585951 0.91482898 0.23545060
0.16602611 0.16304447 0.23571046
0.91371674 0.41511540 0.23569791
0.91579470 0.16472039 0.23560770
0.66643754 0.41474264 0.23537032
0.41610300 0.91436791 0.23553984
0.41629636 0.66552747 0.23547949
0.16589495 0.91502245 0.23530423
0.66541200 0.66505948 0.23560210
0.49866124 0.35979829 0.32316348
0.41168078 0.51992833 0.31575240
0.25175162 0.44467431 0.32187415
0.08858642 0.54106868 0.31952196
0.40728176 0.44112472 0.32985080
0.16338752 0.44404166 0.31618349
0.55146417 0.45543041 0.40430442
0.29453690 0.58670946 0.42148444
0.42168636 0.45564609 0.41184632
position of ions in cartesian coordinates (Angst):
11.06397296 6.39220305 29.04904522
9.67894054 8.79123865 29.04718557
8.29391276 6.39252806 29.04815157
6.90706869 8.79304047 29.04427075
12.45073332 3.99091099 0.00228904
11.06473094 1.59167933 29.04841362
9.67949913 3.99061747 29.04647466
2.75014335 1.59194433 0.00366380
15.22120875 8.79336606 29.04432478
13.83520238 6.39174381 29.05027123
12.45025140 8.79175291 29.04624340
5.52062433 6.39238192 29.04732154
8.29374410 1.58968787 29.04757313
6.90704832 3.99021958 29.04717802
5.52066311 1.58992176 0.00104908
4.13419965 3.99034584 0.00201972
12.45072532 7.18957065 2.28078185
11.06677452 4.79067975 2.28151513
9.68016649 7.19037987 2.28292359
13.83979481 4.78886246 2.29185430
11.06451298 9.59047730 2.28156771
4.13723752 2.39334554 2.29588329
8.29585538 9.59249315 2.27966565
12.45950717 2.39413872 2.29126599
8.29431090 4.78979055 2.27538158
6.90841653 7.19216163 2.27512621
5.52084863 4.78965632 2.28160955
15.22220670 7.18893042 2.27674066
9.68177245 2.39025010 2.28047331
13.83683995 9.59268777 2.27967814
6.90412870 2.39121208 2.28109735
16.61029885 9.59528124 2.27599314
5.51229404 3.19103911 4.55341885
4.13791902 5.58499320 4.55211469
2.76582621 3.19524257 4.58107587
12.45046263 5.58694865 4.54291669
6.91077126 0.78885853 4.53683631
11.06906433 7.98755592 4.53854866
4.13592983 0.78313285 4.54395938
13.84157418 7.99160979 4.53013973
9.68196889 5.58296430 4.53873344
8.29914801 3.18037997 4.52418399
6.91376941 5.59420875 4.52396319
11.07313868 3.18344171 4.53647693
8.29361639 7.99106298 4.53450544
1.36722872 0.79198431 4.53745513
5.52085509 7.99768449 4.52167764
9.68330883 0.78864701 4.54135774
6.92050948 3.98227719 6.77947612
5.52667015 1.56333444 6.83623494
4.12082768 3.98716860 6.90411822
8.29836634 1.57804927 6.84733616
5.53462087 6.41068802 6.80952910
15.22535232 8.78889261 6.83920759
13.82530577 6.40394890 6.83083003
12.45362625 8.78376424 6.84040745
2.74454369 1.56547750 6.84795701
12.43145736 3.98574584 6.84759240
11.06644332 1.58156891 6.84497158
9.68783127 3.98216677 6.83807512
9.68204493 8.77933726 6.84300009
8.30475419 6.39008658 6.84124677
6.91164175 8.78562185 6.83615505
11.06408006 6.38559316 6.84480889
7.52313099 3.45461657 9.38867803
7.44646019 4.99211106 9.17336830
5.25617473 4.26955681 9.35121989
3.98153586 5.19509091 9.28288310
6.96084483 4.23547529 9.58296080
4.27298374 4.26348240 9.18589250
8.63868365 4.37283190 11.74601792
6.51789557 5.63331255 12.24513891
7.20104568 4.37490276 11.96512829
--------------------------------------------------------------------------------------------------------
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 4716 (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 : 9008
total energy-change (2. order) : 0.4216582E+04 (-0.2538309E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.918384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010982 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122003
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400533.64501904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63797161
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00002693
eigenvalues EBANDS = 2460.09551193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.58212884 eV
energy without entropy = 4216.58210191 energy(sigma->0) = 4216.58211986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4322514E+04 (-0.3923463E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.918384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010982 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122003
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400533.64501904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63797161
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00426418
eigenvalues EBANDS = -1862.42233039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.93147623 eV
energy without entropy = -105.93574040 energy(sigma->0) = -105.93289762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3211502E+03 (-0.3004564E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.918384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010982 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122003
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400533.64501904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63797161
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01383094
eigenvalues EBANDS = -2183.58209441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.08167348 eV
energy without entropy = -427.09550443 energy(sigma->0) = -427.08628380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8517481E+01 (-0.8412368E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.918384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010982 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122003
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400533.64501904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63797161
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01451925
eigenvalues EBANDS = -2192.10026407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.59915484 eV
energy without entropy = -435.61367409 energy(sigma->0) = -435.60399459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2946953E+00 (-0.2939313E+00)
number of electron 674.0000006 magnetization 69.8778631
augmentation part 188.3516685 magnetization 53.6245060
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14400.918384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99716E+01 rms(broyden)= 0.99712E+01
rms(prec ) = 0.10046E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122003
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400533.64501904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63797161
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01454356
eigenvalues EBANDS = -2192.39498372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.89385018 eV
energy without entropy = -435.90839374 energy(sigma->0) = -435.89869803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.4634157E+02 (-0.1079332E+02)
number of electron 674.0000007 magnetization 67.1681801
augmentation part 199.5706458 magnetization 51.0373692
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.881946 electrons x Angstroem
Tr[quadrupol] -14388.095886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022756 eV
added-field ion interaction 44.674050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73009E+01 rms(broyden)= 0.73002E+01
rms(prec ) = 0.78508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8840
0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.30349646
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399673.75322575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35746896
PAW double counting = 52088.22262917 -50380.22814308
entropy T*S EENTRO = 0.00375472
eigenvalues EBANDS = -2965.45875467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.55228051 eV
energy without entropy = -389.55603523 energy(sigma->0) = -389.55353208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.4318668E+03 (-0.4558413E+02)
number of electron 674.0000006 magnetization 65.6579704
augmentation part 180.9095337 magnetization 45.6529939
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.796091 electrons x Angstroem
Tr[quadrupol] -14389.135313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.351222 eV
added-field ion interaction -486.188362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15081E+02 rms(broyden)= 0.15080E+02
rms(prec ) = 0.20397E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5941
1.0433 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 866.11261821
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400562.92727297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.63591741
PAW double counting = 55885.02143542 -54208.75221125
entropy T*S EENTRO = 0.00318249
eigenvalues EBANDS = -1936.51323495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -821.41907197 eV
energy without entropy = -821.42225446 energy(sigma->0) = -821.42013280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.3252282E+03 (-0.1176743E+02)
number of electron 674.0000006 magnetization 62.7535722
augmentation part 195.7759915 magnetization 50.6241542
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.324259 electrons x Angstroem
Tr[quadrupol] -14403.996805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.158044 eV
added-field ion interaction 124.667667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90752E+01 rms(broyden)= 0.90749E+01
rms(prec ) = 0.10228E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6253
1.3899 0.3336 0.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1478.16182533
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400266.71341715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10906199
PAW double counting = 57796.77094665 -56144.77523634
entropy T*S EENTRO = -0.01031276
eigenvalues EBANDS = -2494.73421466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.19085324 eV
energy without entropy = -496.18054048 energy(sigma->0) = -496.18741566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.8298714E+02 (-0.6711627E+01)
number of electron 674.0000007 magnetization 60.1637182
augmentation part 200.2142322 magnetization 48.6973441
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.252285 electrons x Angstroem
Tr[quadrupol] -14379.782450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001862 eV
added-field ion interaction -11.273776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56356E+01 rms(broyden)= 0.56352E+01
rms(prec ) = 0.75108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7096
1.7085 0.6360 0.3752 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.37656397
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399629.35537255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.96979883
PAW double counting = 60630.10329658 -59008.97789469
entropy T*S EENTRO = -0.02495274
eigenvalues EBANDS = -2887.29564450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20371142 eV
energy without entropy = -413.17875868 energy(sigma->0) = -413.19539384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) : 0.2433008E+02 (-0.4077127E+01)
number of electron 674.0000007 magnetization 58.4966990
augmentation part 200.1877673 magnetization 43.3976605
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.108195 electrons x Angstroem
Tr[quadrupol] -14404.991644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.130026 eV
added-field ion interaction -81.628071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41357E+01 rms(broyden)= 0.41355E+01
rms(prec ) = 0.58081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6892
1.8659 0.5417 0.5417 0.3745 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1271.89410511
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400225.10133539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11034083
PAW double counting = 61235.79151009 -59608.80828932
entropy T*S EENTRO = 0.00743125
eigenvalues EBANDS = -2204.76788904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.87363280 eV
energy without entropy = -388.88106405 energy(sigma->0) = -388.87610988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) : 0.5768825E+01 (-0.2105733E+01)
number of electron 674.0000007 magnetization 56.6503030
augmentation part 200.1134652 magnetization 40.1392089
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.697558 electrons x Angstroem
Tr[quadrupol] -14417.815963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014235 eV
added-field ion interaction -22.846530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41080E+01 rms(broyden)= 0.41075E+01
rms(prec ) = 0.51838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
2.1520 0.6787 0.4361 0.4361 0.1230 0.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.79143678
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400447.50803460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.61012722
PAW double counting = 61732.17802123 -60106.96360045
entropy T*S EENTRO = -0.01615263
eigenvalues EBANDS = -2035.19709858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10480734 eV
energy without entropy = -383.08865472 energy(sigma->0) = -383.09942313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10002
total energy-change (2. order) : 0.6168143E+01 (-0.6675754E+00)
number of electron 674.0000007 magnetization 55.7059187
augmentation part 200.4921847 magnetization 39.9115039
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.080080 electrons x Angstroem
Tr[quadrupol] -14410.055214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 1.906004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27815E+01 rms(broyden)= 0.27813E+01
rms(prec ) = 0.35106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6504
2.0604 0.6073 0.6073 0.4506 0.4506 0.1226 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.55801868
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400280.33029929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.06065589
PAW double counting = 62501.87392728 -60885.56830600
entropy T*S EENTRO = 0.00232493
eigenvalues EBANDS = -2209.53347971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.93666453 eV
energy without entropy = -376.93898946 energy(sigma->0) = -376.93743951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.2061159E+01 (-0.3294076E+00)
number of electron 674.0000007 magnetization 54.9907690
augmentation part 200.9800242 magnetization 39.0362823
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.460027 electrons x Angstroem
Tr[quadrupol] -14402.368908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006191 eV
added-field ion interaction 12.321755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21891E+01 rms(broyden)= 0.21890E+01
rms(prec ) = 0.27822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6114
2.0650 0.6034 0.6034 0.4705 0.4705 0.1227 0.3212 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.96776633
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400106.51878255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.91664888
PAW double counting = 62213.50628370 -60595.33015015
entropy T*S EENTRO = -0.00378666
eigenvalues EBANDS = -2393.41397921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.87550597 eV
energy without entropy = -374.87171932 energy(sigma->0) = -374.87424375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) : 0.2213374E+00 (-0.1383039E+00)
number of electron 674.0000007 magnetization 53.3920860
augmentation part 201.0517303 magnetization 37.7123728
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.570823 electrons x Angstroem
Tr[quadrupol] -14397.834728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009533 eV
added-field ion interaction 15.289433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13387E+01 rms(broyden)= 0.13386E+01
rms(prec ) = 0.15156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
2.1141 0.8003 0.8003 0.5574 0.4232 0.4232 0.1227 0.2552 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.93210242
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400015.72631961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.67761822
PAW double counting = 62201.33098342 -60583.17111805
entropy T*S EENTRO = -0.01402343
eigenvalues EBANDS = -2484.68390527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.65416861 eV
energy without entropy = -374.64014518 energy(sigma->0) = -374.64949414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10404
total energy-change (2. order) :-0.4727989E+01 (-0.1185470E+00)
number of electron 674.0000007 magnetization 51.0901287
augmentation part 201.1489786 magnetization 35.4382753
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.718603 electrons x Angstroem
Tr[quadrupol] -14392.250081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015107 eV
added-field ion interaction 21.391734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13494E+01 rms(broyden)= 0.13493E+01
rms(prec ) = 0.15481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
2.0662 0.8775 0.8775 0.6109 0.6109 0.3859 0.3859 0.1227 0.2460 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.02882892
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399916.80778602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.91476724
PAW double counting = 62360.06906403 -60743.28504925
entropy T*S EENTRO = -0.01118439
eigenvalues EBANDS = -2589.29129162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.38215741 eV
energy without entropy = -379.37097301 energy(sigma->0) = -379.37842928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10609
total energy-change (2. order) :-0.4702582E+01 (-0.1384867E+00)
number of electron 674.0000007 magnetization 48.6132944
augmentation part 200.7567163 magnetization 33.3463828
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.770536 electrons x Angstroem
Tr[quadrupol] -14392.459583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017370 eV
added-field ion interaction 25.236713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12511E+01 rms(broyden)= 0.12511E+01
rms(prec ) = 0.14697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
1.7005 1.3655 0.9996 0.7714 0.7714 0.4059 0.4059 0.1227 0.3192 0.2556
0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.87154590
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399946.89370558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.14325095
PAW double counting = 62370.88733003 -60752.21686954
entropy T*S EENTRO = -0.01533809
eigenvalues EBANDS = -2566.86144719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08473983 eV
energy without entropy = -384.06940174 energy(sigma->0) = -384.07962714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.4594725E+01 (-0.1766774E+00)
number of electron 674.0000007 magnetization 46.4341167
augmentation part 200.3010940 magnetization 31.4680561
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.706971 electrons x Angstroem
Tr[quadrupol] -14394.589343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014622 eV
added-field ion interaction 23.154805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84111E+00 rms(broyden)= 0.84108E+00
rms(prec ) = 0.88096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6813
1.8589 1.8589 0.8769 0.7147 0.7147 0.5980 0.3790 0.3790 0.1227 0.2553
0.2279 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.79238545
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400010.76649130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.92690271
PAW double counting = 62246.47931288 -60624.77425157
entropy T*S EENTRO = -0.00619716
eigenvalues EBANDS = -2505.33161937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.67946467 eV
energy without entropy = -388.67326751 energy(sigma->0) = -388.67739895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) :-0.3171560E+01 (-0.6859305E-01)
number of electron 674.0000007 magnetization 44.2221086
augmentation part 200.2822972 magnetization 29.7752166
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.848068 electrons x Angstroem
Tr[quadrupol] -14394.417613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021041 eV
added-field ion interaction 48.018632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60509E+00 rms(broyden)= 0.60508E+00
rms(prec ) = 0.61884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6916
1.9496 1.9496 0.9753 0.6803 0.6803 0.7254 0.4082 0.4082 0.4096 0.1227
0.2544 0.2390 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.64979370
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399996.98837595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.66210621
PAW double counting = 62226.48579366 -60604.60274182
entropy T*S EENTRO = -0.01051280
eigenvalues EBANDS = -2545.04758091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.85102423 eV
energy without entropy = -391.84051142 energy(sigma->0) = -391.84751996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10806
total energy-change (2. order) :-0.3108976E+01 (-0.6373910E-01)
number of electron 674.0000007 magnetization 41.3163809
augmentation part 200.4067682 magnetization 27.7252556
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.974095 electrons x Angstroem
Tr[quadrupol] -14392.339034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027759 eV
added-field ion interaction 60.967127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70943E+00 rms(broyden)= 0.70943E+00
rms(prec ) = 0.80819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
2.1224 2.1224 0.9436 0.9436 0.7452 0.7452 0.5619 0.3970 0.3970 0.1227
0.2912 0.2582 0.2348 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.59157017
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399945.71758632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.49065590
PAW double counting = 62206.93134835 -60585.66151976
entropy T*S EENTRO = -0.01130939
eigenvalues EBANDS = -2609.58365273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.96000008 eV
energy without entropy = -394.94869070 energy(sigma->0) = -394.95623029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11528
total energy-change (2. order) :-0.3107982E+01 (-0.9524416E-01)
number of electron 674.0000007 magnetization 39.0519935
augmentation part 200.5062550 magnetization 26.6029114
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.066849 electrons x Angstroem
Tr[quadrupol] -14390.790703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033298 eV
added-field ion interaction 69.955607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88007E+00 rms(broyden)= 0.88006E+00
rms(prec ) = 0.10561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7164
2.2369 2.2369 1.0182 1.0182 0.7517 0.7517 0.5150 0.3886 0.3886 0.1227
0.3287 0.3287 0.2459 0.2255 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.57451184
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399908.00723248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.64111586
PAW double counting = 62127.23579688 -60505.96046074
entropy T*S EENTRO = -0.00930012
eigenvalues EBANDS = -2657.54290694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.06798201 eV
energy without entropy = -398.05868189 energy(sigma->0) = -398.06488197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.1727377E+01 (-0.5396229E-01)
number of electron 674.0000007 magnetization 35.4770540
augmentation part 200.4829685 magnetization 23.7987250
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.090429 electrons x Angstroem
Tr[quadrupol] -14390.508004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034786 eV
added-field ion interaction 71.501739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88447E+00 rms(broyden)= 0.88447E+00
rms(prec ) = 0.10776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7678
2.5035 2.5035 1.2475 1.2475 0.6821 0.6821 0.6421 0.6421 0.3920 0.3920
0.1227 0.3441 0.2489 0.2395 0.1891 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.11915530
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399901.68709610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.67984995
PAW double counting = 62065.95093070 -60444.41951514
entropy T*S EENTRO = -0.01140132
eigenvalues EBANDS = -2666.42777636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.79535928 eV
energy without entropy = -399.78395796 energy(sigma->0) = -399.79155884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12047
total energy-change (2. order) :-0.3106692E+01 (-0.1056821E+00)
number of electron 674.0000007 magnetization 29.6324169
augmentation part 200.3298697 magnetization 19.3065915
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.976939 electrons x Angstroem
Tr[quadrupol] -14390.990120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027922 eV
added-field ion interaction 49.485852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86544E+00 rms(broyden)= 0.86543E+00
rms(prec ) = 0.10683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8483
3.8636 2.4187 1.4420 1.4420 0.6923 0.6923 0.6790 0.6790 0.3948 0.3948
0.4307 0.1227 0.2951 0.2547 0.2330 0.1895 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.11013212
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399925.28395410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.57887605
PAW double counting = 61986.51116154 -60364.43257412
entropy T*S EENTRO = -0.02048114
eigenvalues EBANDS = -2622.36570521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.90205118 eV
energy without entropy = -402.88157004 energy(sigma->0) = -402.89522414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12964
total energy-change (2. order) :-0.4171564E+01 (-0.1981022E+00)
number of electron 674.0000007 magnetization 27.5797676
augmentation part 200.0718019 magnetization 20.0345044
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.732378 electrons x Angstroem
Tr[quadrupol] -14393.431232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015692 eV
added-field ion interaction 34.912722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82612E+00 rms(broyden)= 0.82611E+00
rms(prec ) = 0.10115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
4.0537 2.4669 1.4713 1.4713 0.6947 0.6947 0.6733 0.6733 0.3946 0.3946
0.4393 0.1227 0.2951 0.2554 0.2325 0.1895 0.1975 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.54923227
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399976.78945535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.52229663
PAW double counting = 61869.12644235 -60246.31930432
entropy T*S EENTRO = -0.02936375
eigenvalues EBANDS = -2558.13395698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.07361546 eV
energy without entropy = -407.04425172 energy(sigma->0) = -407.06382755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11081
total energy-change (2. order) :-0.1039795E+01 (-0.2348791E-01)
number of electron 674.0000007 magnetization 27.2500867
augmentation part 200.0079564 magnetization 20.6438520
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.630502 electrons x Angstroem
Tr[quadrupol] -14394.451221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011630 eV
added-field ion interaction 28.175045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74914E+00 rms(broyden)= 0.74913E+00
rms(prec ) = 0.90842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7894
4.0232 2.4644 1.4671 1.4671 0.6950 0.6950 0.6749 0.6749 0.4476 0.3943
0.3943 0.1227 0.2976 0.2557 0.2321 0.1896 0.2011 0.1723 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.81561773
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399994.59859324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.66581570
PAW double counting = 61819.95627675 -60196.92947779
entropy T*S EENTRO = -0.02378418
eigenvalues EBANDS = -2533.99975891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.11341025 eV
energy without entropy = -408.08962607 energy(sigma->0) = -408.10548219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) :-0.1573822E+00 (-0.2519392E-02)
number of electron 674.0000007 magnetization 26.5236653
augmentation part 200.0065676 magnetization 20.0666658
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.618252 electrons x Angstroem
Tr[quadrupol] -14394.627698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011183 eV
added-field ion interaction 27.627635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73798E+00 rms(broyden)= 0.73798E+00
rms(prec ) = 0.89249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7656
4.0452 2.4620 1.4690 1.4690 0.6944 0.6944 0.6751 0.6751 0.3943 0.3943
0.4433 0.2074 0.2074 0.1227 0.2978 0.2554 0.2323 0.2025 0.1897 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.26865459
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399996.74200315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.52768499
PAW double counting = 61813.48011223 -60190.44642284
entropy T*S EENTRO = -0.02317473
eigenvalues EBANDS = -2531.33613725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.27079246 eV
energy without entropy = -408.24761773 energy(sigma->0) = -408.26306755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10677
total energy-change (2. order) :-0.3830219E+00 (-0.2638382E-02)
number of electron 674.0000007 magnetization 26.7629220
augmentation part 199.9961293 magnetization 20.6741727
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.593111 electrons x Angstroem
Tr[quadrupol] -14394.982889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010292 eV
added-field ion interaction 26.504157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73548E+00 rms(broyden)= 0.73548E+00
rms(prec ) = 0.88443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7800
4.0295 2.4459 1.4626 1.4626 0.8557 0.6958 0.6958 0.6695 0.6695 0.3968
0.3968 0.4280 0.3508 0.3508 0.1227 0.2926 0.2546 0.2330 0.1984 0.1895
0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.14606776
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400000.83182124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.18751394
PAW double counting = 61803.67774701 -60180.65571506
entropy T*S EENTRO = -0.02097496
eigenvalues EBANDS = -2526.15712547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.65381433 eV
energy without entropy = -408.63283937 energy(sigma->0) = -408.64682268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) : 0.1554952E+00 (-0.3497778E-03)
number of electron 674.0000007 magnetization 29.3079436
augmentation part 200.0000760 magnetization 23.0870354
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.602191 electrons x Angstroem
Tr[quadrupol] -14394.873637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010609 eV
added-field ion interaction 26.909904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73219E+00 rms(broyden)= 0.73219E+00
rms(prec ) = 0.88080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8322
4.1013 2.1883 2.3749 1.4387 1.4387 0.7015 0.7015 0.6735 0.6735 0.5551
0.5551 0.3936 0.3936 0.4146 0.1227 0.2986 0.2556 0.2354 0.2354 0.1893
0.1944 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.55149695
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399999.60718164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.33002275
PAW double counting = 61806.49429282 -60183.47333306
entropy T*S EENTRO = -0.02185754
eigenvalues EBANDS = -2527.77225314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.49831918 eV
energy without entropy = -408.47646164 energy(sigma->0) = -408.49103333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13987
total energy-change (2. order) : 0.1113192E+01 (-0.1249533E-01)
number of electron 674.0000007 magnetization 32.8573301
augmentation part 200.0433073 magnetization 25.2281083
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.713812 electrons x Angstroem
Tr[quadrupol] -14393.656164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014907 eV
added-field ion interaction 31.897886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70691E+00 rms(broyden)= 0.70691E+00
rms(prec ) = 0.83758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9442
4.5917 4.1965 2.3888 1.4072 1.4072 0.7931 0.7931 0.7184 0.7184 0.6969
0.6969 0.4677 0.3916 0.3916 0.1227 0.3352 0.3036 0.2534 0.2534 0.2336
0.1894 0.1949 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.53518201
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399984.51403875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.34805105
PAW double counting = 61838.78025190 -60215.89241825
entropy T*S EENTRO = -0.02505910
eigenvalues EBANDS = -2547.61758964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.38512709 eV
energy without entropy = -407.36006799 energy(sigma->0) = -407.37677406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15337
total energy-change (2. order) : 0.6867275E+00 (-0.1408079E-01)
number of electron 674.0000007 magnetization 36.6857896
augmentation part 200.0763658 magnetization 27.2812574
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.826405 electrons x Angstroem
Tr[quadrupol] -14392.123372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019980 eV
added-field ion interaction 36.929314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71157E+00 rms(broyden)= 0.71156E+00
rms(prec ) = 0.82725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9735
5.9545 4.1771 2.4073 1.3938 1.3938 0.8656 0.8656 0.7097 0.7097 0.6993
0.6993 0.4610 0.3914 0.3914 0.1227 0.3174 0.3174 0.2575 0.2575 0.2334
0.1954 0.1897 0.1737 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.56153610
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399965.84823741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.25175542
PAW double counting = 61853.78885786 -60230.84937655
entropy T*S EENTRO = -0.01182038
eigenvalues EBANDS = -2571.59160835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.69839963 eV
energy without entropy = -406.68657925 energy(sigma->0) = -406.69445950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14851
total energy-change (2. order) : 0.5656297E+00 (-0.1107919E-01)
number of electron 674.0000007 magnetization 25.3115117
augmentation part 200.0759813 magnetization 14.8480937
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.939682 electrons x Angstroem
Tr[quadrupol] -14390.524463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025833 eV
added-field ion interaction 41.991292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77025E+00 rms(broyden)= 0.77025E+00
rms(prec ) = 0.86347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
5.8728 2.0873 2.0873 2.2293 1.4006 1.4006 0.9116 0.9116 0.7096 0.7096
0.7159 0.7159 0.5298 0.3912 0.3912 0.3646 0.1227 0.3012 0.2521 0.2521
0.2339 0.1894 0.1943 0.2019 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.61766120
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399946.44268671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.08662802
PAW double counting = 61873.43150883 -60250.47136294
entropy T*S EENTRO = -0.00603671
eigenvalues EBANDS = -2596.34897527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.13276990 eV
energy without entropy = -406.12673318 energy(sigma->0) = -406.13075766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17259
total energy-change (2. order) :-0.4213998E+01 (-0.1180735E+00)
number of electron 674.0000007 magnetization 14.2275166
augmentation part 200.0032861 magnetization 8.1116918
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.656565 electrons x Angstroem
Tr[quadrupol] -14397.262612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012611 eV
added-field ion interaction 54.806113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62229E+00 rms(broyden)= 0.62226E+00
rms(prec ) = 0.65377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0360
7.9529 2.5784 2.5784 2.1585 1.4593 1.4593 0.9806 0.9806 0.7080 0.7080
0.6979 0.6979 0.4641 0.4641 0.3910 0.3910 0.3639 0.1227 0.2996 0.2511
0.2496 0.2340 0.1714 0.1953 0.1893 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.44570438
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400016.21938590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.65882688
PAW double counting = 61781.73146846 -60158.76361731
entropy T*S EENTRO = -0.02914642
eigenvalues EBANDS = -2539.17111213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34676835 eV
energy without entropy = -410.31762193 energy(sigma->0) = -410.33705287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17270
total energy-change (2. order) :-0.2864947E+01 (-0.1057488E+00)
number of electron 674.0000007 magnetization 4.1703075
augmentation part 199.9483170 magnetization 2.0068333
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.235950 electrons x Angstroem
Tr[quadrupol] -14402.278483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001629 eV
added-field ion interaction 22.511592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54116E+00 rms(broyden)= 0.54112E+00
rms(prec ) = 0.55402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
10.9820 2.7063 2.7063 2.1209 1.5340 1.5340 0.9923 0.9923 0.7069 0.7069
0.6600 0.6600 0.5701 0.5701 0.3913 0.3913 0.3670 0.1227 0.2995 0.2681
0.2522 0.2451 0.2339 0.1714 0.1951 0.1897 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.16216553
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400086.54822192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08167778
PAW double counting = 61678.92017698 -60055.91016678
entropy T*S EENTRO = 0.01317075
eigenvalues EBANDS = -2436.93101140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.21171538 eV
energy without entropy = -413.22488613 energy(sigma->0) = -413.21610563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16905
total energy-change (2. order) :-0.1576822E+01 (-0.5243403E-01)
number of electron 674.0000007 magnetization 0.2749104
augmentation part 199.9460631 magnetization -0.2653258
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.212340 electrons x Angstroem
Tr[quadrupol] -14406.599897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001319 eV
added-field ion interaction -20.259006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45836E+00 rms(broyden)= 0.45835E+00
rms(prec ) = 0.47937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
12.6925 2.5871 2.5871 2.0738 1.5906 1.5906 0.9394 0.9394 0.7064 0.7064
0.6957 0.6957 0.6085 0.6085 0.3913 0.3913 0.3620 0.1227 0.2957 0.2758
0.2758 0.2504 0.2504 0.2337 0.1714 0.1953 0.1890 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.39187738
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400153.42672710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69965467
PAW double counting = 61609.36321470 -59986.40255385
entropy T*S EENTRO = 0.01090367
eigenvalues EBANDS = -2327.42540026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78853710 eV
energy without entropy = -414.79944077 energy(sigma->0) = -414.79217166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15463
total energy-change (2. order) : 0.3683981E-01 (-0.1557150E-01)
number of electron 674.0000007 magnetization 1.5167221
augmentation part 199.9483702 magnetization 1.8670862
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.431156 electrons x Angstroem
Tr[quadrupol] -14408.997472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005438 eV
added-field ion interaction -38.563113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44743E+00 rms(broyden)= 0.44743E+00
rms(prec ) = 0.47132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
13.1080 2.5882 2.5882 1.9583 1.6380 1.6380 0.8511 0.8511 0.7975 0.7975
0.7102 0.7102 0.6867 0.5046 0.4604 0.4604 0.3911 0.3911 0.3479 0.1227
0.2996 0.2505 0.2505 0.2339 0.1955 0.1899 0.1899 0.1715 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.08365081
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400188.84923043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84915570
PAW double counting = 61609.91353975 -59987.17804538
entropy T*S EENTRO = 0.00500680
eigenvalues EBANDS = -2273.57626822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75169729 eV
energy without entropy = -414.75670409 energy(sigma->0) = -414.75336622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13275
total energy-change (2. order) :-0.1073190E+00 (-0.3893925E-02)
number of electron 674.0000007 magnetization 2.9415350
augmentation part 199.9367862 magnetization 3.1024294
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.413930 electrons x Angstroem
Tr[quadrupol] -14409.108336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005013 eV
added-field ion interaction -35.787366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40319E+00 rms(broyden)= 0.40319E+00
rms(prec ) = 0.46330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
14.7201 2.7111 2.7111 1.8225 1.8225 1.5929 1.0402 1.0402 0.9038 0.9038
0.7084 0.7084 0.5969 0.5969 0.5307 0.5307 0.3914 0.3914 0.3637 0.1227
0.3039 0.2859 0.2522 0.2468 0.2339 0.1950 0.1893 0.1893 0.1713 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.85982378
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400188.44594576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76679275
PAW double counting = 61658.66802606 -60036.25984452
entropy T*S EENTRO = 0.00894779
eigenvalues EBANDS = -2276.45731003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85901625 eV
energy without entropy = -414.86796404 energy(sigma->0) = -414.86199884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14559
total energy-change (2. order) :-0.8292032E+00 (-0.8048334E-02)
number of electron 674.0000007 magnetization 1.1792928
augmentation part 199.9609623 magnetization 1.0817803
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.394068 electrons x Angstroem
Tr[quadrupol] -14408.713047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004543 eV
added-field ion interaction -34.070180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31533E+00 rms(broyden)= 0.31532E+00
rms(prec ) = 0.37617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
17.3793 2.6218 2.6218 2.0534 2.0534 1.4401 1.1734 1.1734 0.9155 0.9155
0.7069 0.7069 0.6403 0.6403 0.5644 0.5644 0.3913 0.3913 0.3744 0.3558
0.1227 0.2999 0.2748 0.2519 0.2470 0.2340 0.1950 0.1890 0.1890 0.1714
0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.57747942
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400175.87645583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80639653
PAW double counting = 61727.74581832 -60105.97490948
entropy T*S EENTRO = 0.00530222
eigenvalues EBANDS = -2289.97234434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68821947 eV
energy without entropy = -415.69352169 energy(sigma->0) = -415.68998688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13460
total energy-change (2. order) :-0.3626725E+00 (-0.4512821E-02)
number of electron 674.0000007 magnetization 0.3877743
augmentation part 199.9846084 magnetization 0.5685683
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.480540 electrons x Angstroem
Tr[quadrupol] -14409.090400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006756 eV
added-field ion interaction -41.546375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23658E+00 rms(broyden)= 0.23657E+00
rms(prec ) = 0.25692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
19.5447 2.5290 2.5290 2.1216 2.1216 1.5372 1.3247 1.3247 0.9130 0.9130
0.7068 0.7068 0.6770 0.6770 0.6124 0.5092 0.3913 0.3913 0.4187 0.3766
0.1227 0.3153 0.2983 0.2535 0.2535 0.2341 0.2431 0.1950 0.1891 0.1891
0.1714 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.09907134
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400171.69456297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26417061
PAW double counting = 61730.49780104 -60108.97823595
entropy T*S EENTRO = 0.00695809
eigenvalues EBANDS = -2286.24658788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05089202 eV
energy without entropy = -416.05785011 energy(sigma->0) = -416.05321138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12179
total energy-change (2. order) :-0.4195728E+00 (-0.2216243E-02)
number of electron 674.0000007 magnetization 0.3170248
augmentation part 200.0208033 magnetization 0.6159522
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.490379 electrons x Angstroem
Tr[quadrupol] -14408.977866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007035 eV
added-field ion interaction -42.396976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20087E+00 rms(broyden)= 0.20087E+00
rms(prec ) = 0.21612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
20.5211 2.4671 2.4671 2.1677 2.1677 1.5949 1.3703 1.3703 0.9255 0.9255
0.7073 0.7073 0.6928 0.6928 0.6115 0.5143 0.3913 0.3913 0.4311 0.4311
0.3540 0.1227 0.3038 0.2970 0.2526 0.2476 0.2340 0.2255 0.1949 0.1891
0.1891 0.1714 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.24819087
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400158.52139301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70001155
PAW double counting = 61720.39218176 -60098.93921643
entropy T*S EENTRO = 0.00530496
eigenvalues EBANDS = -2298.35603818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47046479 eV
energy without entropy = -416.47576976 energy(sigma->0) = -416.47223312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10647
total energy-change (2. order) :-0.1104170E+00 (-0.6292519E-03)
number of electron 674.0000007 magnetization 0.4395580
augmentation part 200.0400548 magnetization 0.7470300
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.470753 electrons x Angstroem
Tr[quadrupol] -14408.847618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006483 eV
added-field ion interaction -39.295655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18620E+00 rms(broyden)= 0.18620E+00
rms(prec ) = 0.20482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3556
21.3011 2.4452 2.4452 2.3014 2.3014 1.6287 1.3700 1.3700 0.9346 0.9346
0.7082 0.7082 0.7384 0.7384 0.5634 0.5634 0.5399 0.5399 0.3914 0.3914
0.3602 0.1227 0.3196 0.2989 0.2539 0.2503 0.2339 0.2422 0.1950 0.1714
0.1892 0.1874 0.1874 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.35006424
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400149.18851461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52133744
PAW double counting = 61721.60661524 -60100.21750000
entropy T*S EENTRO = 0.00481432
eigenvalues EBANDS = -2310.65819213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58088182 eV
energy without entropy = -416.58569614 energy(sigma->0) = -416.58248660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10809
total energy-change (2. order) :-0.1272201E+00 (-0.6490141E-03)
number of electron 674.0000007 magnetization 0.6378578
augmentation part 200.0612158 magnetization 0.9084821
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.424555 electrons x Angstroem
Tr[quadrupol] -14408.421740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005273 eV
added-field ion interaction -35.439302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17307E+00 rms(broyden)= 0.17307E+00
rms(prec ) = 0.19952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
21.6113 2.4721 2.4721 2.4330 2.4330 1.6077 1.3594 1.3594 0.9541 0.9541
0.7084 0.7084 0.8288 0.8288 0.5974 0.5974 0.5521 0.5521 0.3913 0.3913
0.3645 0.3645 0.1227 0.2997 0.2882 0.2505 0.2505 0.2341 0.2395 0.1949
0.1892 0.1892 0.1714 0.1635 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.20762703
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400134.66377905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31115460
PAW double counting = 61727.08059688 -60105.77542244
entropy T*S EENTRO = 0.00453722
eigenvalues EBANDS = -2328.87330988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70810195 eV
energy without entropy = -416.71263916 energy(sigma->0) = -416.70961435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11415
total energy-change (2. order) :-0.1257313E+00 (-0.8792168E-03)
number of electron 674.0000007 magnetization 1.1323831
augmentation part 200.0876593 magnetization 1.3476540
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.365655 electrons x Angstroem
Tr[quadrupol] -14407.725814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003912 eV
added-field ion interaction -29.431704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15330E+00 rms(broyden)= 0.15330E+00
rms(prec ) = 0.18463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
21.4616 2.5052 2.5052 2.4645 2.4645 1.6871 1.3314 1.3314 1.0179 1.0179
0.9510 0.9510 0.7077 0.7077 0.6230 0.6230 0.5814 0.4845 0.4845 0.3913
0.3913 0.3696 0.1227 0.3361 0.3011 0.2808 0.2522 0.2478 0.2340 0.2340
0.1949 0.1891 0.1891 0.1714 0.1636 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.21658678
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400111.64916020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06887238
PAW double counting = 61733.59289066 -60112.37278897
entropy T*S EENTRO = 0.00339981
eigenvalues EBANDS = -2357.69412738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83383324 eV
energy without entropy = -416.83723305 energy(sigma->0) = -416.83496651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11718
total energy-change (2. order) :-0.9213169E-01 (-0.9622026E-03)
number of electron 674.0000007 magnetization 1.7634314
augmentation part 200.1085732 magnetization 1.8465763
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.285430 electrons x Angstroem
Tr[quadrupol] -14406.599800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002383 eV
added-field ion interaction -22.122763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12645E+00 rms(broyden)= 0.12645E+00
rms(prec ) = 0.15468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
21.3657 2.5163 2.5163 2.4631 2.4631 2.0156 1.3348 1.3348 1.0321 1.0321
1.0324 1.0324 0.7074 0.7074 0.6278 0.6278 0.5885 0.5342 0.5342 0.3913
0.3913 0.4332 0.3586 0.1227 0.3228 0.2999 0.2742 0.2524 0.2469 0.2348
0.2348 0.1949 0.1891 0.1891 0.1714 0.1635 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.52705620
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400081.11430551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85717699
PAW double counting = 61738.24974133 -60117.05173437
entropy T*S EENTRO = 0.00262650
eigenvalues EBANDS = -2395.39701977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92596494 eV
energy without entropy = -416.92859143 energy(sigma->0) = -416.92684044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12333
total energy-change (2. order) :-0.1531055E+00 (-0.1502695E-02)
number of electron 674.0000007 magnetization 2.0121907
augmentation part 200.1375409 magnetization 1.9058246
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.164275 electrons x Angstroem
Tr[quadrupol] -14404.908877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000790 eV
added-field ion interaction -11.752165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10104E+00 rms(broyden)= 0.10103E+00
rms(prec ) = 0.12201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
21.3484 2.5141 2.5141 2.7106 2.7106 2.3184 1.3653 1.3653 1.0569 1.0569
0.9794 0.9794 0.7075 0.7075 0.7019 0.7019 0.6537 0.6537 0.5135 0.5135
0.3913 0.3913 0.3605 0.3563 0.1227 0.2979 0.2979 0.2699 0.2520 0.2479
0.2338 0.2338 0.1949 0.1891 0.1891 0.1714 0.1635 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.89924772
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -400037.89491868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56395426
PAW double counting = 61740.01523693 -60118.80498700
entropy T*S EENTRO = 0.00192683
eigenvalues EBANDS = -2448.86002422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07907047 eV
energy without entropy = -417.08099730 energy(sigma->0) = -417.07971275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12620
total energy-change (2. order) :-0.1545338E+00 (-0.1767538E-02)
number of electron 674.0000007 magnetization 1.7176983
augmentation part 200.1680386 magnetization 1.4687556
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.022686 electrons x Angstroem
Tr[quadrupol] -14402.874381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.352184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74167E-01 rms(broyden)= 0.74162E-01
rms(prec ) = 0.79211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
21.4654 2.8627 2.8627 2.5233 2.5233 2.4543 1.3990 1.3990 1.1357 1.1357
0.9376 0.9376 0.7076 0.7076 0.7779 0.7779 0.6766 0.6766 0.5064 0.5064
0.4871 0.3913 0.3913 0.1227 0.3600 0.3446 0.3013 0.2899 0.2646 0.2523
0.2475 0.2339 0.2339 0.1949 0.1891 0.1891 0.1714 0.1635 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30000281
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399989.51217531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26858200
PAW double counting = 61739.97039643 -60118.75369285
entropy T*S EENTRO = 0.00222725
eigenvalues EBANDS = -2507.50943830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23360429 eV
energy without entropy = -417.23583154 energy(sigma->0) = -417.23434671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11465
total energy-change (2. order) :-0.1127710E+00 (-0.7423625E-03)
number of electron 674.0000007 magnetization 1.0866794
augmentation part 200.1861549 magnetization 0.8340947
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.058407 electrons x Angstroem
Tr[quadrupol] -14401.609354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction 2.087233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63169E-01 rms(broyden)= 0.63166E-01
rms(prec ) = 0.64422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
21.6502 4.3328 2.5400 2.5400 2.3043 2.3043 1.6334 1.6334 1.1935 1.1935
0.9205 0.9205 0.8670 0.8670 0.7075 0.7075 0.6734 0.6734 0.5747 0.5260
0.5260 0.3913 0.3913 0.3640 0.3640 0.1227 0.3152 0.3029 0.2805 0.2592
0.2519 0.2479 0.2338 0.2338 0.1949 0.1891 0.1891 0.1714 0.1635 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73933602
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399961.73074907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07875259
PAW double counting = 61741.70644249 -60120.52037115
entropy T*S EENTRO = 0.00191566
eigenvalues EBANDS = -2538.62219556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34637534 eV
energy without entropy = -417.34829100 energy(sigma->0) = -417.34701389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11609
total energy-change (2. order) :-0.4765530E-01 (-0.8602533E-03)
number of electron 674.0000007 magnetization 0.7604971
augmentation part 200.2041845 magnetization 0.5824843
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.111745 electrons x Angstroem
Tr[quadrupol] -14400.333197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000365 eV
added-field ion interaction 2.993085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64865E-01 rms(broyden)= 0.64863E-01
rms(prec ) = 0.73231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
21.7771 5.4860 2.5377 2.5377 2.2224 2.2224 2.0994 1.2308 1.2308 1.2050
1.0442 1.0442 0.8684 0.8684 0.7075 0.7075 0.6765 0.6765 0.5889 0.5889
0.5091 0.5091 0.3913 0.3913 0.3702 0.3510 0.1227 0.3039 0.2973 0.2740
0.2524 0.2488 0.2488 0.2336 0.2336 0.1949 0.1891 0.1891 0.1714 0.1635
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.64492196
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399933.90145588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95546521
PAW double counting = 61749.88673536 -60128.78959636
entropy T*S EENTRO = 0.00138972
eigenvalues EBANDS = -2567.19198433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39403064 eV
energy without entropy = -417.39542036 energy(sigma->0) = -417.39449388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11020
total energy-change (2. order) :-0.8435861E-02 (-0.4288909E-03)
number of electron 674.0000007 magnetization 0.6082552
augmentation part 200.2120230 magnetization 0.4821581
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.136490 electrons x Angstroem
Tr[quadrupol] -14399.630169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000545 eV
added-field ion interaction 3.248620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51644E-01 rms(broyden)= 0.51643E-01
rms(prec ) = 0.58938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
21.8723 6.6981 2.5316 2.5316 2.3853 2.3334 2.3334 1.2919 1.2919 1.2274
1.2274 0.9007 0.9007 0.7075 0.7075 0.7962 0.7962 0.6552 0.6552 0.6682
0.5202 0.5202 0.3913 0.3913 0.3974 0.1227 0.3587 0.3435 0.3010 0.2937
0.2715 0.2520 0.2469 0.2469 0.2336 0.2336 0.1949 0.1891 0.1891 0.1714
0.1635 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.90027706
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399919.21142997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91228465
PAW double counting = 61758.95846467 -60137.93295205
entropy T*S EENTRO = 0.00126819
eigenvalues EBANDS = -2582.03087274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40246650 eV
energy without entropy = -417.40373469 energy(sigma->0) = -417.40288923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11496
total energy-change (2. order) :-0.9171822E-01 (-0.5502595E-03)
number of electron 674.0000007 magnetization 0.4387417
augmentation part 200.2122299 magnetization 0.3415090
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.162161 electrons x Angstroem
Tr[quadrupol] -14398.948450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000769 eV
added-field ion interaction 3.859631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32753E-01 rms(broyden)= 0.32752E-01
rms(prec ) = 0.34757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
21.9503 7.6673 2.5348 2.5348 2.5701 2.3193 2.3193 1.3014 1.3014 1.3116
1.3116 0.9123 0.9123 0.8970 0.8970 0.7075 0.7075 0.6554 0.6554 0.6067
0.6067 0.5269 0.5269 0.3913 0.3913 0.3705 0.3614 0.1227 0.3326 0.3000
0.2934 0.2689 0.2524 0.2460 0.2460 0.2336 0.2336 0.1949 0.1891 0.1891
0.1714 0.1635 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.51106395
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399906.95651882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80964693
PAW double counting = 61769.29068484 -60148.31645877
entropy T*S EENTRO = 0.00114671
eigenvalues EBANDS = -2594.83424325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49418472 eV
energy without entropy = -417.49533143 energy(sigma->0) = -417.49456696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11299
total energy-change (2. order) :-0.9815970E-01 (-0.3345095E-03)
number of electron 674.0000007 magnetization 0.2828504
augmentation part 200.2073457 magnetization 0.2170714
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.183207 electrons x Angstroem
Tr[quadrupol] -14398.788188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000982 eV
added-field ion interaction 12.559929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27632E-01 rms(broyden)= 0.27631E-01
rms(prec ) = 0.31199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
22.0376 8.7308 2.5371 2.5371 2.6843 2.3156 2.3156 1.5900 1.5900 1.2622
1.2622 0.9108 0.9108 0.9682 0.9682 0.7075 0.7075 0.6661 0.6661 0.6591
0.6591 0.5269 0.5269 0.3913 0.3913 0.4039 0.1227 0.3591 0.3591 0.3175
0.3003 0.2915 0.2684 0.2521 0.2471 0.2446 0.2336 0.2336 0.1949 0.1891
0.1891 0.1714 0.1635 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.21114965
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399899.80992578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71287732
PAW double counting = 61773.68401329 -60152.71881004
entropy T*S EENTRO = 0.00108274
eigenvalues EBANDS = -2610.67322528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59234442 eV
energy without entropy = -417.59342716 energy(sigma->0) = -417.59270533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11760
total energy-change (2. order) :-0.8580425E-01 (-0.3863404E-03)
number of electron 674.0000007 magnetization -0.0078241
augmentation part 200.2016874 magnetization -0.0483234
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.176651 electrons x Angstroem
Tr[quadrupol] -14398.472346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000913 eV
added-field ion interaction 15.799892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32022E-01 rms(broyden)= 0.32021E-01
rms(prec ) = 0.37483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4439
22.5934 7.3657 2.4385 2.4385 2.7933 1.9326 1.9326 1.8749 1.1313 1.1313
0.9156 0.9156 0.7685 0.7685 0.6550 0.6550 0.6274 0.6274 0.5126 0.5126
0.4959 0.1184 0.3693 0.3693 0.3438 0.1636 0.1662 0.1713 0.1931 0.1931
0.1908 0.3096 0.2880 0.2880 0.2800 0.2678 0.2317 0.2368 0.2462 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.45118171
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399893.23269669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63218127
PAW double counting = 61773.53139031 -60152.55252727
entropy T*S EENTRO = 0.00087833
eigenvalues EBANDS = -2620.50905001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67814867 eV
energy without entropy = -417.67902700 energy(sigma->0) = -417.67844145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) : 0.2050425E-01 (-0.2074022E-03)
number of electron 674.0000007 magnetization 0.1486693
augmentation part 200.1879766 magnetization 0.1825384
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.125822 electrons x Angstroem
Tr[quadrupol] -14399.054039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000463 eV
added-field ion interaction 12.755308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16189E-01 rms(broyden)= 0.16186E-01
rms(prec ) = 0.17572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
22.2929 8.4617 2.4644 2.4644 2.7941 2.0474 2.0474 1.8009 1.1614 1.1614
0.9169 0.9169 0.8002 0.8002 0.6989 0.6989 0.6455 0.6455 0.5103 0.5103
0.5162 0.1260 0.3990 0.3681 0.3586 0.3319 0.1636 0.1712 0.1662 0.1937
0.1937 0.1904 0.2932 0.2932 0.2778 0.2689 0.2657 0.2312 0.2459 0.2459
0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.40704671
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399908.07037462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70234983
PAW double counting = 61763.78894784 -60142.73026155
entropy T*S EENTRO = 0.00119269
eigenvalues EBANDS = -2602.75703900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65764442 eV
energy without entropy = -417.65883711 energy(sigma->0) = -417.65804198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10647
total energy-change (2. order) :-0.4202256E-01 (-0.7516641E-04)
number of electron 674.0000007 magnetization 0.1154510
augmentation part 200.1823036 magnetization 0.1068413
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.136812 electrons x Angstroem
Tr[quadrupol] -14398.694350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction 9.379246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10336E-01 rms(broyden)= 0.10336E-01
rms(prec ) = 0.11613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
22.3158 9.4046 2.4479 2.4479 2.7911 2.0893 2.0893 1.9404 1.2912 1.2912
0.9138 0.9138 0.9037 0.9037 0.7331 0.7331 0.6832 0.6832 0.5053 0.5053
0.5014 0.5014 0.3957 0.3593 0.3593 0.1361 0.3183 0.1636 0.1712 0.1662
0.1946 0.1946 0.1902 0.2933 0.2915 0.2695 0.2695 0.2285 0.2392 0.2410
0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.03090107
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399906.33096686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66717807
PAW double counting = 61762.72372671 -60141.63327265
entropy T*S EENTRO = 0.00126950
eigenvalues EBANDS = -2601.15899651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69966698 eV
energy without entropy = -417.70093648 energy(sigma->0) = -417.70009015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10839
total energy-change (2. order) :-0.4185327E-01 (-0.6284898E-04)
number of electron 674.0000007 magnetization 0.0603699
augmentation part 200.1774210 magnetization 0.0480173
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.117754 electrons x Angstroem
Tr[quadrupol] -14398.569162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000406 eV
added-field ion interaction 5.964683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16829E-01 rms(broyden)= 0.16828E-01
rms(prec ) = 0.23796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
22.4201 9.8779 2.4517 2.4517 2.7848 2.1683 2.1683 1.8790 1.2995 1.2995
0.9126 0.9126 0.9670 0.9670 0.7549 0.7549 0.7144 0.7144 0.5033 0.5033
0.5171 0.5171 0.1361 0.4038 0.3586 0.3586 0.3620 0.3202 0.1636 0.1711
0.1662 0.1944 0.1944 0.1905 0.2932 0.2913 0.2695 0.2658 0.2280 0.2469
0.2469 0.2395 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.61647943
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399907.18646647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63082782
PAW double counting = 61760.67698279 -60139.56617682
entropy T*S EENTRO = 0.00119542
eigenvalues EBANDS = -2596.91485610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74152025 eV
energy without entropy = -417.74271567 energy(sigma->0) = -417.74191872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10388
total energy-change (2. order) :-0.3236857E-01 (-0.2447404E-04)
number of electron 674.0000007 magnetization 0.0361043
augmentation part 200.1777027 magnetization 0.0298145
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.103306 electrons x Angstroem
Tr[quadrupol] -14398.562410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction 4.308177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19754E-01 rms(broyden)= 0.19754E-01
rms(prec ) = 0.29363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
22.3999 10.7173 2.4425 2.4425 2.7348 2.4358 2.4358 1.6680 1.6680 1.2133
1.2133 0.9133 0.9133 0.8942 0.8942 0.7179 0.7179 0.6598 0.6598 0.5094
0.5094 0.4769 0.4769 0.3976 0.1389 0.3620 0.3620 0.3368 0.1636 0.1665
0.1710 0.3125 0.1953 0.1953 0.1898 0.2933 0.2918 0.2695 0.2636 0.2301
0.2363 0.2475 0.2475 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.96006663
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399908.16281064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59862896
PAW double counting = 61758.79559071 -60137.67847649
entropy T*S EENTRO = 0.00122873
eigenvalues EBANDS = -2594.28861042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77388882 eV
energy without entropy = -417.77511755 energy(sigma->0) = -417.77429840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.3316514E-01 (-0.2733908E-04)
number of electron 674.0000007 magnetization -0.0070783
augmentation part 200.1791881 magnetization -0.0130140
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.091529 electrons x Angstroem
Tr[quadrupol] -14398.615162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction 3.543935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12698E-01 rms(broyden)= 0.12697E-01
rms(prec ) = 0.18628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
19.9076 8.2677 2.4794 2.4794 2.5852 2.1658 2.1658 1.8274 1.2385 1.2385
0.7285 0.7285 0.7961 0.7623 0.7623 0.6399 0.5924 0.5924 0.5203 0.5203
0.4959 0.4028 0.1204 0.3737 0.3550 0.3231 0.1711 0.1664 0.1638 0.1894
0.1951 0.2154 0.2977 0.2896 0.2852 0.2688 0.2344 0.2389 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.19589272
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399909.59073463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56468676
PAW double counting = 61757.27899088 -60136.16190091
entropy T*S EENTRO = 0.00129683
eigenvalues EBANDS = -2592.09577930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80705396 eV
energy without entropy = -417.80835079 energy(sigma->0) = -417.80748624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10677
total energy-change (2. order) : 0.2016304E-02 (-0.1651399E-04)
number of electron 674.0000007 magnetization 0.0355169
augmentation part 200.1823796 magnetization 0.0409006
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.091065 electrons x Angstroem
Tr[quadrupol] -14398.707404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction 3.526001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63614E-02 rms(broyden)= 0.63595E-02
rms(prec ) = 0.74019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
19.8627 9.1949 2.4766 2.4766 2.5346 2.3614 2.3614 1.8594 1.2412 1.2412
0.7356 0.7356 0.8163 0.8163 0.7144 0.7144 0.5970 0.5970 0.5267 0.5267
0.4866 0.1023 0.4292 0.3862 0.3730 0.3547 0.1664 0.1637 0.1712 0.3182
0.1894 0.1952 0.2154 0.2977 0.2899 0.2792 0.2688 0.2341 0.2388 0.2457
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.17796071
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399910.89727571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56723942
PAW double counting = 61758.61026766 -60137.51654467
entropy T*S EENTRO = 0.00138112
eigenvalues EBANDS = -2590.74855987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80503766 eV
energy without entropy = -417.80641878 energy(sigma->0) = -417.80549803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10399
total energy-change (2. order) :-0.1298009E-01 (-0.1497626E-04)
number of electron 674.0000007 magnetization 0.0449505
augmentation part 200.1804280 magnetization 0.0391857
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.080537 electrons x Angstroem
Tr[quadrupol] -14398.744870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction 3.118358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35987E-02 rms(broyden)= 0.35982E-02
rms(prec ) = 0.45664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
19.8887 9.7467 2.4832 2.4832 2.6793 2.6793 2.3634 1.9151 1.2284 1.2284
1.1183 0.7288 0.7288 0.8087 0.8087 0.8049 0.6097 0.6097 0.5157 0.5157
0.5488 0.5488 0.1009 0.3964 0.3730 0.3577 0.3347 0.1712 0.1664 0.1636
0.3161 0.1893 0.1952 0.2142 0.2962 0.2899 0.2744 0.2687 0.2342 0.2387
0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.77037103
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399912.47512433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56059570
PAW double counting = 61758.83924950 -60137.74643102
entropy T*S EENTRO = 0.00131642
eigenvalues EBANDS = -2588.76848874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81801775 eV
energy without entropy = -417.81933417 energy(sigma->0) = -417.81845655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9525
total energy-change (2. order) :-0.4317366E-02 (-0.1068555E-04)
number of electron 674.0000007 magnetization 0.0022385
augmentation part 200.1803690 magnetization -0.0052287
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.073155 electrons x Angstroem
Tr[quadrupol] -14398.940060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction 5.015191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37719E-02 rms(broyden)= 0.37716E-02
rms(prec ) = 0.42462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
19.8765 10.2301 2.4902 2.4902 2.8726 2.8726 2.3126 1.8973 1.3192 1.2265
1.2265 0.7648 0.7648 0.8854 0.8854 0.7654 0.6217 0.6217 0.5237 0.5237
0.5663 0.5590 0.0973 0.3998 0.3998 0.3720 0.3527 0.1636 0.1663 0.1712
0.3223 0.3118 0.1892 0.1953 0.2142 0.2956 0.2893 0.2746 0.2686 0.2338
0.2392 0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.66723693
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399914.55391973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56113040
PAW double counting = 61758.31376729 -60137.22100518
entropy T*S EENTRO = 0.00135883
eigenvalues EBANDS = -2588.59139733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82233511 eV
energy without entropy = -417.82369394 energy(sigma->0) = -417.82278806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8190
total energy-change (2. order) :-0.1431746E-02 (-0.4151755E-05)
number of electron 674.0000007 magnetization -0.0010917
augmentation part 200.1802654 magnetization -0.0008653
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.066367 electrons x Angstroem
Tr[quadrupol] -14399.032111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 5.341911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15011E-02 rms(broyden)= 0.15006E-02
rms(prec ) = 0.16507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
20.0829 10.8544 2.9273 2.9273 2.4722 2.4722 2.3128 1.8523 1.6400 1.2286
1.2286 0.9241 0.9241 0.7702 0.7702 0.6785 0.6785 0.6334 0.5230 0.5230
0.5730 0.5730 0.5404 0.0960 0.3938 0.3920 0.3656 0.3501 0.1636 0.1663
0.1712 0.1892 0.1951 0.2135 0.3201 0.3097 0.2937 0.2868 0.2714 0.2686
0.2338 0.2458 0.2458 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.99398420
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399915.80432357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56210782
PAW double counting = 61757.64206011 -60136.54826825
entropy T*S EENTRO = 0.00136181
eigenvalues EBANDS = -2587.67118267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82376686 eV
energy without entropy = -417.82512867 energy(sigma->0) = -417.82422080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7379
total energy-change (2. order) :-0.7431418E-03 (-0.2134049E-05)
number of electron 674.0000007 magnetization 0.0122901
augmentation part 200.1798280 magnetization 0.0124203
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.062984 electrons x Angstroem
Tr[quadrupol] -14399.065773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 5.257543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16965E-02 rms(broyden)= 0.16962E-02
rms(prec ) = 0.23925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2362
13.4006 7.7256 3.0634 2.0308 2.0308 2.4817 2.0290 1.5876 1.5876 1.5662
1.0085 0.6879 0.6879 0.7447 0.7447 0.7003 0.0460 0.5510 0.5510 0.5733
0.5092 0.4209 0.1640 0.1712 0.1661 0.1895 0.2017 0.3679 0.3525 0.3525
0.3319 0.3319 0.2959 0.2921 0.2296 0.2693 0.2705 0.2414 0.2467 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.90962972
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399916.51540308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56356264
PAW double counting = 61757.46541818 -60136.36967602
entropy T*S EENTRO = 0.00134439
eigenvalues EBANDS = -2586.87987952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82451000 eV
energy without entropy = -417.82585440 energy(sigma->0) = -417.82495813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7270
total energy-change (2. order) :-0.7161326E-03 (-0.1998504E-05)
number of electron 674.0000007 magnetization 0.0118793
augmentation part 200.1796818 magnetization 0.0094090
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.060204 electrons x Angstroem
Tr[quadrupol] -14399.088717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 4.845804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11150E-02 rms(broyden)= 0.11146E-02
rms(prec ) = 0.13460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
13.6445 7.8832 3.2113 2.0530 2.0530 2.3762 2.3762 1.5698 1.5698 1.5766
1.1156 0.8526 0.6816 0.6816 0.7253 0.7253 0.0509 0.5468 0.5468 0.5720
0.5720 0.5104 0.3754 0.3754 0.1640 0.1712 0.1661 0.1896 0.2026 0.3545
0.3305 0.3305 0.2285 0.2966 0.2953 0.2799 0.2700 0.2700 0.2458 0.2458
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.49789988
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399917.27732975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56464268
PAW double counting = 61757.46270947 -60136.36602828
entropy T*S EENTRO = 0.00135311
eigenvalues EBANDS = -2585.70896693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82522613 eV
energy without entropy = -417.82657924 energy(sigma->0) = -417.82567717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6214
total energy-change (2. order) :-0.4054543E-03 (-0.8429019E-06)
number of electron 674.0000007 magnetization -0.0017352
augmentation part 200.1796650 magnetization -0.0043573
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.058565 electrons x Angstroem
Tr[quadrupol] -14399.091229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction 4.364426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91681E-03 rms(broyden)= 0.91640E-03
rms(prec ) = 0.98439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
13.9325 7.8003 3.5494 2.0781 2.0781 2.4077 2.4077 1.6407 1.5615 1.5615
1.2548 0.9500 0.6884 0.6884 0.0449 0.7079 0.7079 0.5484 0.5484 0.6036
0.6036 0.5293 0.3808 0.3808 0.1640 0.1712 0.1661 0.1896 0.2023 0.3714
0.3557 0.3382 0.3244 0.2283 0.2952 0.2929 0.2695 0.2695 0.2706 0.2462
0.2458 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.01652809
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399917.72528479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56503326
PAW double counting = 61757.45107514 -60136.35434061
entropy T*S EENTRO = 0.00136208
eigenvalues EBANDS = -2584.78049845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82563159 eV
energy without entropy = -417.82699367 energy(sigma->0) = -417.82608561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6180
total energy-change (2. order) :-0.2273629E-03 (-0.4108148E-06)
number of electron 674.0000007 magnetization -0.0029761
augmentation part 200.1799793 magnetization -0.0029555
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.057140 electrons x Angstroem
Tr[quadrupol] -14399.087040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 3.746794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51745E-03 rms(broyden)= 0.51672E-03
rms(prec ) = 0.64552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
13.9372 8.0972 3.8250 2.0965 2.0965 2.4741 2.4741 1.6929 1.5869 1.5869
1.3288 1.0105 0.7008 0.7008 0.0367 0.7139 0.7139 0.6597 0.6597 0.5541
0.5541 0.5853 0.4423 0.3750 0.3750 0.1641 0.1713 0.1661 0.1895 0.2005
0.3547 0.3368 0.3230 0.2282 0.3028 0.2944 0.2425 0.2469 0.2455 0.2760
0.2705 0.2705 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.39890049
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399918.12480818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56498513
PAW double counting = 61757.33815125 -60136.24201546
entropy T*S EENTRO = 0.00135705
eigenvalues EBANDS = -2583.76292291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82585895 eV
energy without entropy = -417.82721600 energy(sigma->0) = -417.82631130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.2073344E-03 (-0.2435651E-06)
number of electron 674.0000007 magnetization 0.0043455
augmentation part 200.1799818 magnetization 0.0046543
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.056391 electrons x Angstroem
Tr[quadrupol] -14399.092122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 3.529408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36581E-03 rms(broyden)= 0.36486E-03
rms(prec ) = 0.45834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
13.8695 8.6524 3.7743 2.6099 2.6099 2.0757 2.0757 1.6934 1.5776 1.5776
1.4492 0.9981 0.9981 0.6938 0.6938 0.7102 0.6471 0.6471 0.6287 0.5526
0.5526 0.0365 0.4624 0.4383 0.3740 0.3740 0.1642 0.1712 0.1662 0.1895
0.1999 0.3544 0.3361 0.3240 0.2273 0.3013 0.2945 0.2691 0.2691 0.2707
0.2577 0.2428 0.2472 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.18151780
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399918.39689592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56515461
PAW double counting = 61757.27826681 -60136.18175073
entropy T*S EENTRO = 0.00136292
eigenvalues EBANDS = -2583.27421547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82606628 eV
energy without entropy = -417.82742920 energy(sigma->0) = -417.82652059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4065
total energy-change (2. order) :-0.1407448E-03 (-0.1507704E-06)
number of electron 674.0000007 magnetization 0.0033842
augmentation part 200.1798321 magnetization 0.0021156
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.056297 electrons x Angstroem
Tr[quadrupol] -14399.085454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction 3.355601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45939E-03 rms(broyden)= 0.45863E-03
rms(prec ) = 0.54755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
11.5657 4.9865 3.6603 2.4931 2.4931 2.0330 1.5642 1.5642 1.5843 1.2266
0.9876 0.9876 0.6465 0.6465 0.7687 0.7482 0.0091 0.6848 0.6093 0.6093
0.5293 0.4616 0.4449 0.3725 0.1632 0.1660 0.1878 0.3473 0.2064 0.3299
0.2290 0.3065 0.3019 0.2900 0.2441 0.2446 0.2500 0.2677 0.2731 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.00771051
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399918.48432927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56539284
PAW double counting = 61757.29973127 -60136.20260819
entropy T*S EENTRO = 0.00135798
eigenvalues EBANDS = -2583.01395585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82620703 eV
energy without entropy = -417.82756501 energy(sigma->0) = -417.82665969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4042
total energy-change (2. order) :-0.1178964E-03 (-0.1328257E-06)
number of electron 674.0000007 magnetization 0.0049197
augmentation part 200.1797833 magnetization 0.0039157
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.055769 electrons x Angstroem
Tr[quadrupol] -14399.093830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 3.324094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59466E-03 rms(broyden)= 0.59408E-03
rms(prec ) = 0.80326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
11.5613 5.4130 3.6958 2.8614 2.3098 1.5567 1.5567 2.0189 1.7168 1.2345
1.0260 1.0260 0.6596 0.6596 0.8055 0.8055 0.0061 0.6719 0.6271 0.6271
0.5348 0.4504 0.4504 0.4036 0.1632 0.1660 0.1878 0.2047 0.3679 0.3452
0.3281 0.2291 0.2437 0.2437 0.2495 0.2671 0.2734 0.2724 0.2896 0.2959
0.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.97620519
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399918.65805718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56547338
PAW double counting = 61757.27678342 -60136.17966522
entropy T*S EENTRO = 0.00135807
eigenvalues EBANDS = -2582.80891626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82632493 eV
energy without entropy = -417.82768299 energy(sigma->0) = -417.82677762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) :-0.5985704E-04 (-0.1093444E-06)
number of electron 674.0000007 magnetization 0.0040705
augmentation part 200.1797516 magnetization 0.0028586
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.055464 electrons x Angstroem
Tr[quadrupol] -14399.100490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 3.305943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48435E-03 rms(broyden)= 0.48365E-03
rms(prec ) = 0.62133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
11.5776 5.6341 3.7096 3.0201 2.2852 1.5816 1.5816 1.9843 1.8600 1.2120
1.2120 0.9281 0.9281 0.6560 0.6560 0.8086 0.0115 0.6588 0.6497 0.6497
0.5158 0.5140 0.5140 0.4312 0.3769 0.1632 0.1660 0.3459 0.1879 0.2057
0.2057 0.3281 0.3098 0.2941 0.2923 0.2431 0.2431 0.2466 0.2554 0.2777
0.2669 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.95805516
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399918.79464061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56565581
PAW double counting = 61757.26798505 -60136.17080298
entropy T*S EENTRO = 0.00135507
eigenvalues EBANDS = -2582.65448597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82638478 eV
energy without entropy = -417.82773986 energy(sigma->0) = -417.82683647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3341
total energy-change (2. order) :-0.2074122E-04 (-0.7003012E-07)
number of electron 674.0000007 magnetization 0.0011458
augmentation part 200.1797654 magnetization 0.0001475
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.055259 electrons x Angstroem
Tr[quadrupol] -14399.105662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 3.293730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30025E-03 rms(broyden)= 0.29911E-03
rms(prec ) = 0.34640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
11.7829 5.6992 3.7882 3.2275 2.3369 2.0382 2.0382 1.5802 1.5802 1.3210
1.2329 0.9507 0.9507 0.6465 0.6465 0.7890 0.7173 0.7173 0.6431 0.0146
0.5500 0.5500 0.4599 0.4287 0.4287 0.3580 0.3465 0.1627 0.1659 0.1789
0.1874 0.2044 0.3277 0.3096 0.2945 0.2357 0.2493 0.2446 0.2446 0.2859
0.2706 0.2706 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.94584316
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399918.88881978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56573823
PAW double counting = 61757.25350730 -60136.15647569
entropy T*S EENTRO = 0.00136091
eigenvalues EBANDS = -2582.54805334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82640552 eV
energy without entropy = -417.82776644 energy(sigma->0) = -417.82685916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.3252120E-05 (-0.5798735E-07)
number of electron 674.0000007 magnetization 0.0011458
augmentation part 200.1797654 magnetization 0.0001475
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.055033 electrons x Angstroem
Tr[quadrupol] -14399.110453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 3.280227 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.93234060
Ewald energy TEWEN = 350049.04986037
-Hartree energ DENC = -399918.96906261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56574461
PAW double counting = 61757.21053673 -60136.11366499
entropy T*S EENTRO = 0.00135951
eigenvalues EBANDS = -2582.45415632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82640878 eV
energy without entropy = -417.82776828 energy(sigma->0) = -417.82686194
--------------------------------------------------------------------------------------------------------
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 -73.9332 2 -73.9295 3 -73.9357 4 -73.9244 5 -73.9348
6 -73.9112 7 -73.9295 8 -73.9344 9 -73.9095 10 -73.9267
11 -73.9255 12 -73.9261 13 -73.9125 14 -73.9214 15 -73.9286
16 -73.9170 17 -74.4413 18 -74.4380 19 -74.4467 20 -74.4325
21 -74.4375 22 -74.4357 23 -74.4375 24 -74.4147 25 -74.4445
26 -74.4495 27 -74.4318 28 -74.4170 29 -74.4564 30 -74.4451
31 -74.4118 32 -74.4503 33 -74.4303 34 -74.4107 35 -74.4481
36 -74.4261 37 -74.4177 38 -74.4265 39 -74.4269 40 -74.4203
41 -74.4296 42 -74.4401 43 -74.4394 44 -74.4281 45 -74.4277
46 -74.4322 47 -74.4302 48 -74.4184 49 -74.0017 50 -73.8898
51 -74.1710 52 -73.9009 53 -73.9125 54 -73.9278 55 -73.9075
56 -73.9379 57 -73.8943 58 -73.9048 59 -73.9210 60 -73.9319
61 -73.9380 62 -73.9191 63 -73.9454 64 -73.9344 65 -41.0350
66 -40.8506 67 -39.9947 68 -40.5553 69 -77.6370 70 -77.1041
71 -76.1665 72 -76.2127 73 -94.5045
E-fermi : -0.2637 XC(G=0): -5.1707 alpha+bet : -5.3789
Fermi energy: -0.2637341154
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9904 1.00000
2 -22.1473 1.00000
3 -21.4684 1.00000
4 -20.5538 1.00000
5 -10.2843 1.00000
6 -9.8695 1.00000
7 -9.7502 1.00000
8 -9.4097 1.00000
9 -8.5156 1.00000
10 -8.0378 1.00000
11 -8.0335 1.00000
12 -8.0303 1.00000
13 -8.0282 1.00000
14 -8.0230 1.00000
15 -8.0214 1.00000
16 -7.4231 1.00000
17 -7.3536 1.00000
18 -7.2958 1.00000
19 -7.1036 1.00000
20 -7.0977 1.00000
21 -7.0956 1.00000
22 -6.9758 1.00000
23 -6.9570 1.00000
24 -6.9542 1.00000
25 -6.9529 1.00000
26 -6.9445 1.00000
27 -6.9417 1.00000
28 -6.9401 1.00000
29 -6.9375 1.00000
30 -6.9354 1.00000
31 -6.5983 1.00000
32 -6.4943 1.00000
33 -6.4913 1.00000
34 -6.4774 1.00000
35 -6.2810 1.00000
36 -6.2367 1.00000
37 -6.2050 1.00000
38 -6.1968 1.00000
39 -6.1952 1.00000
40 -6.1922 1.00000
41 -6.1901 1.00000
42 -6.1882 1.00000
43 -6.1856 1.00000
44 -6.1843 1.00000
45 -6.1808 1.00000
46 -6.1804 1.00000
47 -6.1785 1.00000
48 -6.1766 1.00000
49 -6.1762 1.00000
50 -6.1745 1.00000
51 -6.1730 1.00000
52 -6.0987 1.00000
53 -6.0933 1.00000
54 -6.0924 1.00000
55 -6.0367 1.00000
56 -6.0363 1.00000
57 -6.0261 1.00000
58 -6.0224 1.00000
59 -6.0206 1.00000
60 -6.0164 1.00000
61 -5.8872 1.00000
62 -5.8394 1.00000
63 -5.8346 1.00000
64 -5.8332 1.00000
65 -5.8271 1.00000
66 -5.8240 1.00000
67 -5.7356 1.00000
68 -5.7084 1.00000
69 -5.7041 1.00000
70 -5.7032 1.00000
71 -5.6996 1.00000
72 -5.6993 1.00000
73 -5.6444 1.00000
74 -5.3613 1.00000
75 -5.3561 1.00000
76 -5.3543 1.00000
77 -5.3527 1.00000
78 -5.3510 1.00000
79 -5.3493 1.00000
80 -5.2817 1.00000
81 -5.2670 1.00000
82 -5.2633 1.00000
83 -5.2142 1.00000
84 -5.1970 1.00000
85 -5.1956 1.00000
86 -5.1940 1.00000
87 -5.1906 1.00000
88 -5.1674 1.00000
89 -5.1599 1.00000
90 -5.1593 1.00000
91 -5.1562 1.00000
92 -5.1536 1.00000
93 -5.1473 1.00000
94 -5.1436 1.00000
95 -4.8685 1.00000
96 -4.7688 1.00000
97 -4.7516 1.00000
98 -4.7488 1.00000
99 -4.7424 1.00000
100 -4.7394 1.00000
101 -4.7173 1.00000
102 -4.6961 1.00000
103 -4.6957 1.00000
104 -4.6924 1.00000
105 -4.6897 1.00000
106 -4.6874 1.00000
107 -4.6832 1.00000
108 -4.6807 1.00000
109 -4.6787 1.00000
110 -4.6768 1.00000
111 -4.6718 1.00000
112 -4.6649 1.00000
113 -4.6165 1.00000
114 -4.5570 1.00000
115 -4.5494 1.00000
116 -4.5479 1.00000
117 -4.5431 1.00000
118 -4.5412 1.00000
119 -4.4722 1.00000
120 -4.2946 1.00000
121 -4.2696 1.00000
122 -4.2654 1.00000
123 -4.2635 1.00000
124 -4.2570 1.00000
125 -4.2501 1.00000
126 -4.2496 1.00000
127 -4.2444 1.00000
128 -4.2382 1.00000
129 -4.1860 1.00000
130 -4.1707 1.00000
131 -4.1660 1.00000
132 -4.1542 1.00000
133 -4.1226 1.00000
134 -4.1064 1.00000
135 -4.0994 1.00000
136 -4.0943 1.00000
137 -4.0901 1.00000
138 -4.0869 1.00000
139 -4.0409 1.00000
140 -3.9638 1.00000
141 -3.9556 1.00000
142 -3.9495 1.00000
143 -3.9487 1.00000
144 -3.9447 1.00000
145 -3.9325 1.00000
146 -3.9297 1.00000
147 -3.9286 1.00000
148 -3.9174 1.00000
149 -3.8200 1.00000
150 -3.8187 1.00000
151 -3.7274 1.00000
152 -3.7217 1.00000
153 -3.7190 1.00000
154 -3.7158 1.00000
155 -3.7087 1.00000
156 -3.6999 1.00000
157 -3.6299 1.00000
158 -3.6230 1.00000
159 -3.6200 1.00000
160 -3.4914 1.00000
161 -3.4724 1.00000
162 -3.4716 1.00000
163 -3.4685 1.00000
164 -3.4665 1.00000
165 -3.4588 1.00000
166 -3.4450 1.00000
167 -3.3957 1.00000
168 -3.3829 1.00000
169 -3.3708 1.00000
170 -3.3686 1.00000
171 -3.3591 1.00000
172 -3.3536 1.00000
173 -3.3506 1.00000
174 -3.3487 1.00000
175 -3.3082 1.00000
176 -3.2981 1.00000
177 -3.2912 1.00000
178 -3.2815 1.00000
179 -3.2764 1.00000
180 -3.2749 1.00000
181 -3.2733 1.00000
182 -3.2705 1.00000
183 -3.2697 1.00000
184 -3.2661 1.00000
185 -3.2643 1.00000
186 -3.2626 1.00000
187 -3.2587 1.00000
188 -3.2553 1.00000
189 -3.2530 1.00000
190 -3.2510 1.00000
191 -3.2455 1.00000
192 -3.2401 1.00000
193 -3.2392 1.00000
194 -3.2263 1.00000
195 -3.1384 1.00000
196 -3.1360 1.00000
197 -3.1309 1.00000
198 -3.1286 1.00000
199 -3.1244 1.00000
200 -3.1200 1.00000
201 -3.0852 1.00000
202 -3.0762 1.00000
203 -3.0698 1.00000
204 -3.0556 1.00000
205 -3.0507 1.00000
206 -3.0333 1.00000
207 -3.0118 1.00000
208 -2.9752 1.00000
209 -2.9736 1.00000
210 -2.9648 1.00000
211 -2.9509 1.00000
212 -2.9477 1.00000
213 -2.9412 1.00000
214 -2.9328 1.00000
215 -2.9220 1.00000
216 -2.9096 1.00000
217 -2.8398 1.00000
218 -2.5672 1.00000
219 -2.5628 1.00000
220 -2.5614 1.00000
221 -2.5584 1.00000
222 -2.5535 1.00000
223 -2.5498 1.00000
224 -2.4980 1.00000
225 -2.4956 1.00000
226 -2.4952 1.00000
227 -2.4911 1.00000
228 -2.4891 1.00000
229 -2.4868 1.00000
230 -2.4488 1.00000
231 -2.4463 1.00000
232 -2.4414 1.00000
233 -2.3826 1.00000
234 -2.3750 1.00000
235 -2.3524 1.00000
236 -2.2996 1.00000
237 -2.2963 1.00000
238 -2.2930 1.00000
239 -2.2877 1.00000
240 -2.2861 1.00000
241 -2.2744 1.00000
242 -2.2432 1.00000
243 -2.2053 1.00000
244 -2.2008 1.00000
245 -2.1997 1.00000
246 -2.1950 1.00000
247 -2.1217 1.00000
248 -2.0820 1.00000
249 -1.9273 1.00000
250 -1.9186 1.00000
251 -1.9160 1.00000
252 -1.8974 1.00000
253 -1.8960 1.00000
254 -1.8936 1.00000
255 -1.8499 1.00000
256 -1.8412 1.00000
257 -1.8395 1.00000
258 -1.8243 1.00000
259 -1.8172 1.00000
260 -1.8140 1.00000
261 -1.8112 1.00000
262 -1.8070 1.00000
263 -1.7817 1.00000
264 -1.7805 1.00000
265 -1.7776 1.00000
266 -1.7759 1.00000
267 -1.7733 1.00000
268 -1.7654 1.00000
269 -1.6242 1.00000
270 -1.6177 1.00000
271 -1.6156 1.00000
272 -1.6004 1.00000
273 -1.5908 1.00000
274 -1.5871 1.00000
275 -1.5542 1.00000
276 -1.5486 1.00000
277 -1.5362 1.00000
278 -1.5311 1.00000
279 -1.5212 1.00000
280 -1.5031 1.00000
281 -1.4877 1.00000
282 -1.4806 1.00000
283 -1.4778 1.00000
284 -1.4734 1.00000
285 -1.4635 1.00000
286 -1.4565 1.00000
287 -1.4537 1.00000
288 -1.3411 1.00000
289 -1.3360 1.00000
290 -1.3262 1.00000
291 -1.3209 1.00000
292 -1.3180 1.00000
293 -1.3153 1.00000
294 -1.3014 1.00000
295 -1.2212 1.00000
296 -1.2159 1.00000
297 -1.2071 1.00000
298 -1.0334 1.00000
299 -1.0297 1.00000
300 -0.9979 1.00000
301 -0.8281 1.00000
302 -0.8192 1.00000
303 -0.8029 1.00000
304 -0.7975 1.00000
305 -0.7936 1.00000
306 -0.7909 1.00000
307 -0.7430 1.00000
308 -0.7406 1.00000
309 -0.7066 1.00000
310 -0.6087 1.00000
311 -0.6023 1.00000
312 -0.6007 1.00000
313 -0.5916 1.00000
314 -0.5860 1.00000
315 -0.5309 1.00000
316 -0.4918 1.00000
317 -0.4819 1.00000
318 -0.4296 1.00001
319 -0.4014 1.00035
320 -0.3991 1.00044
321 -0.3929 1.00079
322 -0.2921 0.90494
323 -0.2881 0.86325
324 -0.2430 0.17987
325 -0.2387 0.12923
326 -0.2289 0.04104
327 -0.2242 0.01223
328 -0.2216 -0.00009
329 -0.2182 -0.01318
330 -0.2170 -0.01703
331 -0.2155 -0.02095
332 -0.2132 -0.02616
333 -0.2122 -0.02803
334 -0.2077 -0.03351
335 -0.1918 -0.03027
336 -0.1651 -0.00870
337 -0.1631 -0.00767
338 -0.1616 -0.00697
339 -0.0228 -0.00000
340 -0.0084 -0.00000
341 -0.0053 -0.00000
342 0.0007 -0.00000
343 0.0127 -0.00000
344 0.0155 -0.00000
345 0.0163 -0.00000
346 0.0189 -0.00000
347 0.0340 -0.00000
348 0.0348 -0.00000
349 0.0362 -0.00000
350 0.0415 -0.00000
351 0.0435 -0.00000
352 0.0458 -0.00000
353 0.1615 -0.00000
354 0.3064 -0.00000
355 0.3116 -0.00000
356 0.3184 -0.00000
357 0.3389 -0.00000
358 0.3398 -0.00000
359 0.3437 -0.00000
360 0.4319 -0.00000
361 0.6782 -0.00000
362 0.6840 -0.00000
363 0.7243 -0.00000
364 1.5252 0.00000
365 1.7966 0.00000
366 1.7982 0.00000
367 1.8009 0.00000
368 1.8028 0.00000
369 1.8035 0.00000
370 1.8044 0.00000
371 2.0667 0.00000
372 2.0785 0.00000
373 2.1045 0.00000
374 2.1094 0.00000
375 2.1206 0.00000
376 2.1293 0.00000
377 2.1355 0.00000
378 2.1440 0.00000
379 2.2788 0.00000
380 2.3198 0.00000
381 2.3224 0.00000
382 2.3329 0.00000
383 2.3368 0.00000
384 2.3472 0.00000
385 2.3752 0.00000
386 2.4676 0.00000
387 2.4728 0.00000
388 2.4983 0.00000
389 2.8093 0.00000
390 2.8146 0.00000
391 2.8217 0.00000
392 3.4097 0.00000
393 3.4355 0.00000
394 3.4439 0.00000
395 3.4499 0.00000
396 3.4757 0.00000
397 3.5391 0.00000
398 4.1852 0.00000
399 4.2645 0.00000
400 4.3230 0.00000
401 4.4192 0.00000
402 4.4341 0.00000
403 4.5261 0.00000
404 4.7547 0.00000
405 5.1317 0.00000
406 5.2287 0.00000
407 5.2389 0.00000
408 5.2743 0.00000
409 5.2903 0.00000
410 5.3179 0.00000
411 5.3637 0.00000
412 5.4008 0.00000
413 5.5282 0.00000
414 5.5624 0.00000
415 5.6577 0.00000
416 5.7582 0.00000
417 5.7980 0.00000
418 5.8287 0.00000
419 5.8665 0.00000
420 5.9526 0.00000
421 5.9623 0.00000
422 6.0558 0.00000
423 6.1363 0.00000
424 6.2384 0.00000
425 6.3137 0.00000
426 6.3371 0.00000
427 6.3774 0.00000
428 6.3883 0.00000
429 6.4466 0.00000
430 6.5479 0.00000
431 6.7308 0.00000
432 6.8317 0.00000
433 6.8460 0.00000
434 6.8902 0.00000
435 6.9089 0.00000
436 7.0308 0.00000
437 7.0462 0.00000
438 7.1079 0.00000
439 7.1199 0.00000
440 7.1393 0.00000
441 7.1767 0.00000
442 7.2130 0.00000
443 7.2366 0.00000
444 7.3170 0.00000
445 7.3899 0.00000
446 7.4309 0.00000
447 7.4403 0.00000
448 7.5377 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -22.9903 1.00000
2 -22.1471 1.00000
3 -21.4683 1.00000
4 -20.5537 1.00000
5 -10.2841 1.00000
6 -9.7506 1.00000
7 -9.6255 1.00000
8 -9.4094 1.00000
9 -8.9456 1.00000
10 -8.3367 1.00000
11 -8.3340 1.00000
12 -8.2757 1.00000
13 -7.6434 1.00000
14 -7.4490 1.00000
15 -7.4441 1.00000
16 -7.3360 1.00000
17 -7.3082 1.00000
18 -7.1433 1.00000
19 -7.1192 1.00000
20 -7.1128 1.00000
21 -7.1053 1.00000
22 -7.0922 1.00000
23 -6.9317 1.00000
24 -6.9272 1.00000
25 -6.8720 1.00000
26 -6.7715 1.00000
27 -6.7681 1.00000
28 -6.7417 1.00000
29 -6.7066 1.00000
30 -6.7031 1.00000
31 -6.6446 1.00000
32 -6.6032 1.00000
33 -6.5707 1.00000
34 -6.5564 1.00000
35 -6.4875 1.00000
36 -6.4819 1.00000
37 -6.4742 1.00000
38 -6.3790 1.00000
39 -6.3686 1.00000
40 -6.3648 1.00000
41 -6.3427 1.00000
42 -6.3395 1.00000
43 -6.2809 1.00000
44 -6.2491 1.00000
45 -6.2334 1.00000
46 -6.2209 1.00000
47 -6.2121 1.00000
48 -6.1844 1.00000
49 -6.1295 1.00000
50 -6.1259 1.00000
51 -6.0581 1.00000
52 -6.0568 1.00000
53 -6.0387 1.00000
54 -6.0299 1.00000
55 -6.0145 1.00000
56 -6.0122 1.00000
57 -5.9988 1.00000
58 -5.9857 1.00000
59 -5.9707 1.00000
60 -5.9684 1.00000
61 -5.9636 1.00000
62 -5.9559 1.00000
63 -5.9509 1.00000
64 -5.9482 1.00000
65 -5.8820 1.00000
66 -5.8772 1.00000
67 -5.8150 1.00000
68 -5.7952 1.00000
69 -5.7650 1.00000
70 -5.7378 1.00000
71 -5.7015 1.00000
72 -5.6694 1.00000
73 -5.6253 1.00000
74 -5.6163 1.00000
75 -5.6138 1.00000
76 -5.5607 1.00000
77 -5.5399 1.00000
78 -5.5338 1.00000
79 -5.4228 1.00000
80 -5.4195 1.00000
81 -5.3129 1.00000
82 -5.3055 1.00000
83 -5.2457 1.00000
84 -5.2414 1.00000
85 -5.2127 1.00000
86 -5.1952 1.00000
87 -5.1830 1.00000
88 -5.0955 1.00000
89 -5.0920 1.00000
90 -5.0746 1.00000
91 -5.0700 1.00000
92 -5.0374 1.00000
93 -5.0194 1.00000
94 -5.0108 1.00000
95 -5.0010 1.00000
96 -4.9639 1.00000
97 -4.9104 1.00000
98 -4.9013 1.00000
99 -4.8680 1.00000
100 -4.8417 1.00000
101 -4.8123 1.00000
102 -4.7978 1.00000
103 -4.7896 1.00000
104 -4.7623 1.00000
105 -4.7548 1.00000
106 -4.7298 1.00000
107 -4.7225 1.00000
108 -4.6892 1.00000
109 -4.6428 1.00000
110 -4.6301 1.00000
111 -4.6064 1.00000
112 -4.5845 1.00000
113 -4.5740 1.00000
114 -4.5563 1.00000
115 -4.5204 1.00000
116 -4.5097 1.00000
117 -4.4700 1.00000
118 -4.3865 1.00000
119 -4.3814 1.00000
120 -4.3619 1.00000
121 -4.3430 1.00000
122 -4.3334 1.00000
123 -4.2722 1.00000
124 -4.2600 1.00000
125 -4.2312 1.00000
126 -4.1843 1.00000
127 -4.1776 1.00000
128 -4.1757 1.00000
129 -4.1675 1.00000
130 -4.1464 1.00000
131 -4.1092 1.00000
132 -4.0751 1.00000
133 -4.0698 1.00000
134 -4.0677 1.00000
135 -4.0595 1.00000
136 -4.0465 1.00000
137 -4.0201 1.00000
138 -4.0089 1.00000
139 -3.9965 1.00000
140 -3.9724 1.00000
141 -3.9645 1.00000
142 -3.9438 1.00000
143 -3.9405 1.00000
144 -3.9039 1.00000
145 -3.8934 1.00000
146 -3.8627 1.00000
147 -3.7910 1.00000
148 -3.7783 1.00000
149 -3.7696 1.00000
150 -3.7619 1.00000
151 -3.7520 1.00000
152 -3.7483 1.00000
153 -3.7321 1.00000
154 -3.6920 1.00000
155 -3.6791 1.00000
156 -3.6625 1.00000
157 -3.6421 1.00000
158 -3.6368 1.00000
159 -3.6134 1.00000
160 -3.6053 1.00000
161 -3.5710 1.00000
162 -3.5678 1.00000
163 -3.5616 1.00000
164 -3.5531 1.00000
165 -3.5473 1.00000
166 -3.5371 1.00000
167 -3.5141 1.00000
168 -3.5031 1.00000
169 -3.5009 1.00000
170 -3.4590 1.00000
171 -3.4514 1.00000
172 -3.4461 1.00000
173 -3.4362 1.00000
174 -3.4147 1.00000
175 -3.4041 1.00000
176 -3.3989 1.00000
177 -3.3846 1.00000
178 -3.3747 1.00000
179 -3.3610 1.00000
180 -3.3602 1.00000
181 -3.3502 1.00000
182 -3.3086 1.00000
183 -3.2893 1.00000
184 -3.2754 1.00000
185 -3.2612 1.00000
186 -3.2453 1.00000
187 -3.2359 1.00000
188 -3.2226 1.00000
189 -3.2194 1.00000
190 -3.2104 1.00000
191 -3.2032 1.00000
192 -3.1962 1.00000
193 -3.1892 1.00000
194 -3.1743 1.00000
195 -3.1655 1.00000
196 -3.1613 1.00000
197 -3.1494 1.00000
198 -3.1123 1.00000
199 -3.0995 1.00000
200 -3.0168 1.00000
201 -3.0031 1.00000
202 -2.9761 1.00000
203 -2.9266 1.00000
204 -2.9160 1.00000
205 -2.9116 1.00000
206 -2.8991 1.00000
207 -2.8949 1.00000
208 -2.8841 1.00000
209 -2.8621 1.00000
210 -2.7990 1.00000
211 -2.7820 1.00000
212 -2.7776 1.00000
213 -2.7723 1.00000
214 -2.7611 1.00000
215 -2.6312 1.00000
216 -2.6193 1.00000
217 -2.6135 1.00000
218 -2.6067 1.00000
219 -2.5859 1.00000
220 -2.5676 1.00000
221 -2.4597 1.00000
222 -2.4509 1.00000
223 -2.4461 1.00000
224 -2.4411 1.00000
225 -2.4345 1.00000
226 -2.4307 1.00000
227 -2.4262 1.00000
228 -2.4221 1.00000
229 -2.4118 1.00000
230 -2.4086 1.00000
231 -2.4010 1.00000
232 -2.3694 1.00000
233 -2.3497 1.00000
234 -2.3386 1.00000
235 -2.3282 1.00000
236 -2.3206 1.00000
237 -2.2438 1.00000
238 -2.2412 1.00000
239 -2.2277 1.00000
240 -2.2200 1.00000
241 -2.2036 1.00000
242 -2.1842 1.00000
243 -2.1648 1.00000
244 -2.1271 1.00000
245 -2.0878 1.00000
246 -2.0538 1.00000
247 -2.0324 1.00000
248 -2.0198 1.00000
249 -1.9885 1.00000
250 -1.9783 1.00000
251 -1.9582 1.00000
252 -1.9538 1.00000
253 -1.8745 1.00000
254 -1.8588 1.00000
255 -1.8503 1.00000
256 -1.8326 1.00000
257 -1.7775 1.00000
258 -1.7684 1.00000
259 -1.6883 1.00000
260 -1.6654 1.00000
261 -1.6608 1.00000
262 -1.6483 1.00000
263 -1.6385 1.00000
264 -1.6274 1.00000
265 -1.6206 1.00000
266 -1.5836 1.00000
267 -1.5749 1.00000
268 -1.4905 1.00000
269 -1.4806 1.00000
270 -1.4634 1.00000
271 -1.4607 1.00000
272 -1.4519 1.00000
273 -1.4393 1.00000
274 -1.4048 1.00000
275 -1.3953 1.00000
276 -1.3794 1.00000
277 -1.3711 1.00000
278 -1.3669 1.00000
279 -1.3625 1.00000
280 -1.3582 1.00000
281 -1.3349 1.00000
282 -1.3240 1.00000
283 -1.3157 1.00000
284 -1.2933 1.00000
285 -1.2699 1.00000
286 -1.2614 1.00000
287 -1.2423 1.00000
288 -1.2111 1.00000
289 -1.1954 1.00000
290 -1.1691 1.00000
291 -1.1629 1.00000
292 -1.1168 1.00000
293 -1.1064 1.00000
294 -1.1048 1.00000
295 -1.1007 1.00000
296 -1.0820 1.00000
297 -1.0507 1.00000
298 -0.9471 1.00000
299 -0.9342 1.00000
300 -0.9095 1.00000
301 -0.8947 1.00000
302 -0.8834 1.00000
303 -0.8766 1.00000
304 -0.8605 1.00000
305 -0.8318 1.00000
306 -0.8144 1.00000
307 -0.7738 1.00000
308 -0.7651 1.00000
309 -0.7473 1.00000
310 -0.7095 1.00000
311 -0.6974 1.00000
312 -0.6941 1.00000
313 -0.6782 1.00000
314 -0.6450 1.00000
315 -0.6283 1.00000
316 -0.6266 1.00000
317 -0.5850 1.00000
318 -0.5785 1.00000
319 -0.5702 1.00000
320 -0.5556 1.00000
321 -0.5181 1.00000
322 -0.5116 1.00000
323 -0.4781 1.00000
324 -0.4697 1.00000
325 -0.4541 1.00000
326 -0.4477 1.00000
327 -0.4434 1.00000
328 -0.4343 1.00001
329 -0.4297 1.00001
330 -0.3991 1.00043
331 -0.3958 1.00060
332 -0.3877 1.00127
333 -0.3838 1.00179
334 -0.3712 1.00478
335 -0.3695 1.00541
336 -0.3228 1.03516
337 -0.2811 0.77574
338 -0.2576 0.39773
339 -0.2507 0.28682
340 -0.2389 0.13132
341 -0.2004 -0.03521
342 -0.1914 -0.02997
343 -0.1868 -0.02593
344 -0.1835 -0.02283
345 -0.1772 -0.01726
346 -0.1713 -0.01267
347 -0.1513 -0.00330
348 -0.1503 -0.00306
349 -0.0279 -0.00000
350 0.0034 -0.00000
351 0.0042 -0.00000
352 0.0418 -0.00000
353 0.0502 -0.00000
354 0.0694 -0.00000
355 0.0775 -0.00000
356 0.0789 -0.00000
357 0.2767 -0.00000
358 0.3897 -0.00000
359 0.4101 -0.00000
360 0.4118 -0.00000
361 0.5129 -0.00000
362 0.5549 -0.00000
363 0.5851 -0.00000
364 0.5930 -0.00000
365 0.6760 -0.00000
366 1.2163 0.00000
367 1.3417 0.00000
368 1.3481 0.00000
369 1.4061 0.00000
370 1.5033 0.00000
371 1.5517 0.00000
372 1.6288 0.00000
373 1.6740 0.00000
374 1.7167 0.00000
375 1.7193 0.00000
376 1.8157 0.00000
377 1.9242 0.00000
378 2.0367 0.00000
379 2.0481 0.00000
380 2.2187 0.00000
381 2.2283 0.00000
382 2.6878 0.00000
383 2.7110 0.00000
384 2.7305 0.00000
385 2.7613 0.00000
386 2.9128 0.00000
387 3.0241 0.00000
388 3.2616 0.00000
389 3.2634 0.00000
390 3.2939 0.00000
391 3.3180 0.00000
392 3.7136 0.00000
393 3.7490 0.00000
394 3.8487 0.00000
395 3.9142 0.00000
396 3.9885 0.00000
397 4.0343 0.00000
398 4.0640 0.00000
399 4.1836 0.00000
400 4.2021 0.00000
401 4.7295 0.00000
402 4.9834 0.00000
403 4.9957 0.00000
404 5.0350 0.00000
405 5.1355 0.00000
406 5.1686 0.00000
407 5.2232 0.00000
408 5.3182 0.00000
409 5.3499 0.00000
410 5.3953 0.00000
411 5.4120 0.00000
412 5.4821 0.00000
413 5.6406 0.00000
414 5.6447 0.00000
415 5.6938 0.00000
416 5.7502 0.00000
417 5.8626 0.00000
418 5.8743 0.00000
419 5.9063 0.00000
420 5.9283 0.00000
421 5.9329 0.00000
422 5.9379 0.00000
423 5.9577 0.00000
424 6.0028 0.00000
425 6.0527 0.00000
426 6.1309 0.00000
427 6.2171 0.00000
428 6.2725 0.00000
429 6.3988 0.00000
430 6.4492 0.00000
431 6.4820 0.00000
432 6.5419 0.00000
433 6.6445 0.00000
434 6.6651 0.00000
435 6.7073 0.00000
436 6.7243 0.00000
437 6.7398 0.00000
438 6.7671 0.00000
439 6.7999 0.00000
440 6.8413 0.00000
441 6.8572 0.00000
442 6.8993 0.00000
443 6.9390 0.00000
444 6.9926 0.00000
445 7.0065 0.00000
446 7.1901 0.00000
447 7.2840 0.00000
448 7.3226 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.9903 1.00000
2 -22.1471 1.00000
3 -21.4684 1.00000
4 -20.5538 1.00000
5 -10.2841 1.00000
6 -9.7506 1.00000
7 -9.6254 1.00000
8 -9.4094 1.00000
9 -8.9458 1.00000
10 -8.3374 1.00000
11 -8.3332 1.00000
12 -8.2757 1.00000
13 -7.6424 1.00000
14 -7.4501 1.00000
15 -7.4430 1.00000
16 -7.3352 1.00000
17 -7.3159 1.00000
18 -7.1445 1.00000
19 -7.1196 1.00000
20 -7.1108 1.00000
21 -7.1061 1.00000
22 -7.0867 1.00000
23 -6.9300 1.00000
24 -6.9266 1.00000
25 -6.8718 1.00000
26 -6.7733 1.00000
27 -6.7665 1.00000
28 -6.7403 1.00000
29 -6.7068 1.00000
30 -6.7024 1.00000
31 -6.6432 1.00000
32 -6.6038 1.00000
33 -6.5704 1.00000
34 -6.5597 1.00000
35 -6.4876 1.00000
36 -6.4836 1.00000
37 -6.4794 1.00000
38 -6.3808 1.00000
39 -6.3691 1.00000
40 -6.3631 1.00000
41 -6.3424 1.00000
42 -6.3370 1.00000
43 -6.2810 1.00000
44 -6.2498 1.00000
45 -6.2346 1.00000
46 -6.2232 1.00000
47 -6.2114 1.00000
48 -6.1820 1.00000
49 -6.1269 1.00000
50 -6.1233 1.00000
51 -6.0631 1.00000
52 -6.0555 1.00000
53 -6.0362 1.00000
54 -6.0304 1.00000
55 -6.0148 1.00000
56 -6.0121 1.00000
57 -5.9995 1.00000
58 -5.9865 1.00000
59 -5.9664 1.00000
60 -5.9641 1.00000
61 -5.9597 1.00000
62 -5.9574 1.00000
63 -5.9525 1.00000
64 -5.9477 1.00000
65 -5.8841 1.00000
66 -5.8758 1.00000
67 -5.8179 1.00000
68 -5.7962 1.00000
69 -5.7679 1.00000
70 -5.7362 1.00000
71 -5.7011 1.00000
72 -5.6706 1.00000
73 -5.6254 1.00000
74 -5.6142 1.00000
75 -5.6131 1.00000
76 -5.5597 1.00000
77 -5.5405 1.00000
78 -5.5342 1.00000
79 -5.4242 1.00000
80 -5.4211 1.00000
81 -5.3123 1.00000
82 -5.3083 1.00000
83 -5.2449 1.00000
84 -5.2397 1.00000
85 -5.2053 1.00000
86 -5.1952 1.00000
87 -5.1896 1.00000
88 -5.0976 1.00000
89 -5.0928 1.00000
90 -5.0764 1.00000
91 -5.0702 1.00000
92 -5.0284 1.00000
93 -5.0203 1.00000
94 -5.0026 1.00000
95 -4.9984 1.00000
96 -4.9830 1.00000
97 -4.9060 1.00000
98 -4.9018 1.00000
99 -4.8574 1.00000
100 -4.8423 1.00000
101 -4.8222 1.00000
102 -4.8005 1.00000
103 -4.7869 1.00000
104 -4.7601 1.00000
105 -4.7583 1.00000
106 -4.7390 1.00000
107 -4.7261 1.00000
108 -4.6667 1.00000
109 -4.6388 1.00000
110 -4.6324 1.00000
111 -4.6071 1.00000
112 -4.5953 1.00000
113 -4.5782 1.00000
114 -4.5537 1.00000
115 -4.5215 1.00000
116 -4.5101 1.00000
117 -4.4711 1.00000
118 -4.3884 1.00000
119 -4.3811 1.00000
120 -4.3679 1.00000
121 -4.3462 1.00000
122 -4.3297 1.00000
123 -4.2752 1.00000
124 -4.2529 1.00000
125 -4.2206 1.00000
126 -4.1848 1.00000
127 -4.1761 1.00000
128 -4.1680 1.00000
129 -4.1547 1.00000
130 -4.1440 1.00000
131 -4.1300 1.00000
132 -4.0756 1.00000
133 -4.0683 1.00000
134 -4.0669 1.00000
135 -4.0638 1.00000
136 -4.0503 1.00000
137 -4.0179 1.00000
138 -4.0079 1.00000
139 -3.9957 1.00000
140 -3.9773 1.00000
141 -3.9608 1.00000
142 -3.9457 1.00000
143 -3.9341 1.00000
144 -3.8965 1.00000
145 -3.8790 1.00000
146 -3.8756 1.00000
147 -3.7867 1.00000
148 -3.7786 1.00000
149 -3.7688 1.00000
150 -3.7617 1.00000
151 -3.7529 1.00000
152 -3.7498 1.00000
153 -3.7304 1.00000
154 -3.6915 1.00000
155 -3.6797 1.00000
156 -3.6638 1.00000
157 -3.6417 1.00000
158 -3.6386 1.00000
159 -3.6102 1.00000
160 -3.6077 1.00000
161 -3.5738 1.00000
162 -3.5679 1.00000
163 -3.5647 1.00000
164 -3.5527 1.00000
165 -3.5491 1.00000
166 -3.5373 1.00000
167 -3.5181 1.00000
168 -3.5132 1.00000
169 -3.5020 1.00000
170 -3.4579 1.00000
171 -3.4516 1.00000
172 -3.4472 1.00000
173 -3.4202 1.00000
174 -3.4152 1.00000
175 -3.4105 1.00000
176 -3.4013 1.00000
177 -3.3855 1.00000
178 -3.3818 1.00000
179 -3.3650 1.00000
180 -3.3581 1.00000
181 -3.3548 1.00000
182 -3.3019 1.00000
183 -3.2927 1.00000
184 -3.2763 1.00000
185 -3.2583 1.00000
186 -3.2535 1.00000
187 -3.2367 1.00000
188 -3.2224 1.00000
189 -3.2200 1.00000
190 -3.2063 1.00000
191 -3.2004 1.00000
192 -3.1947 1.00000
193 -3.1860 1.00000
194 -3.1724 1.00000
195 -3.1696 1.00000
196 -3.1608 1.00000
197 -3.1503 1.00000
198 -3.1125 1.00000
199 -3.0993 1.00000
200 -3.0135 1.00000
201 -2.9977 1.00000
202 -2.9898 1.00000
203 -2.9249 1.00000
204 -2.9156 1.00000
205 -2.9092 1.00000
206 -2.9027 1.00000
207 -2.8890 1.00000
208 -2.8867 1.00000
209 -2.8554 1.00000
210 -2.7977 1.00000
211 -2.7784 1.00000
212 -2.7742 1.00000
213 -2.7688 1.00000
214 -2.7611 1.00000
215 -2.6292 1.00000
216 -2.6216 1.00000
217 -2.6126 1.00000
218 -2.6098 1.00000
219 -2.5950 1.00000
220 -2.5692 1.00000
221 -2.4556 1.00000
222 -2.4544 1.00000
223 -2.4476 1.00000
224 -2.4421 1.00000
225 -2.4349 1.00000
226 -2.4332 1.00000
227 -2.4249 1.00000
228 -2.4230 1.00000
229 -2.4192 1.00000
230 -2.4111 1.00000
231 -2.3955 1.00000
232 -2.3706 1.00000
233 -2.3522 1.00000
234 -2.3354 1.00000
235 -2.3266 1.00000
236 -2.3194 1.00000
237 -2.2416 1.00000
238 -2.2360 1.00000
239 -2.2304 1.00000
240 -2.2274 1.00000
241 -2.2036 1.00000
242 -2.1770 1.00000
243 -2.1600 1.00000
244 -2.1236 1.00000
245 -2.0863 1.00000
246 -2.0570 1.00000
247 -2.0317 1.00000
248 -2.0239 1.00000
249 -1.9869 1.00000
250 -1.9763 1.00000
251 -1.9588 1.00000
252 -1.9518 1.00000
253 -1.8713 1.00000
254 -1.8650 1.00000
255 -1.8516 1.00000
256 -1.8346 1.00000
257 -1.7736 1.00000
258 -1.7702 1.00000
259 -1.6838 1.00000
260 -1.6710 1.00000
261 -1.6623 1.00000
262 -1.6455 1.00000
263 -1.6340 1.00000
264 -1.6260 1.00000
265 -1.6214 1.00000
266 -1.5853 1.00000
267 -1.5759 1.00000
268 -1.4919 1.00000
269 -1.4781 1.00000
270 -1.4621 1.00000
271 -1.4594 1.00000
272 -1.4505 1.00000
273 -1.4422 1.00000
274 -1.4036 1.00000
275 -1.3989 1.00000
276 -1.3819 1.00000
277 -1.3761 1.00000
278 -1.3670 1.00000
279 -1.3616 1.00000
280 -1.3561 1.00000
281 -1.3347 1.00000
282 -1.3256 1.00000
283 -1.3180 1.00000
284 -1.2944 1.00000
285 -1.2705 1.00000
286 -1.2598 1.00000
287 -1.2450 1.00000
288 -1.2125 1.00000
289 -1.1878 1.00000
290 -1.1682 1.00000
291 -1.1641 1.00000
292 -1.1162 1.00000
293 -1.1062 1.00000
294 -1.1045 1.00000
295 -1.0996 1.00000
296 -1.0826 1.00000
297 -1.0550 1.00000
298 -0.9487 1.00000
299 -0.9345 1.00000
300 -0.9068 1.00000
301 -0.8941 1.00000
302 -0.8806 1.00000
303 -0.8779 1.00000
304 -0.8607 1.00000
305 -0.8334 1.00000
306 -0.8108 1.00000
307 -0.7786 1.00000
308 -0.7671 1.00000
309 -0.7467 1.00000
310 -0.7098 1.00000
311 -0.6959 1.00000
312 -0.6945 1.00000
313 -0.6759 1.00000
314 -0.6460 1.00000
315 -0.6282 1.00000
316 -0.6238 1.00000
317 -0.5838 1.00000
318 -0.5774 1.00000
319 -0.5707 1.00000
320 -0.5582 1.00000
321 -0.5161 1.00000
322 -0.5130 1.00000
323 -0.4778 1.00000
324 -0.4753 1.00000
325 -0.4522 1.00000
326 -0.4486 1.00000
327 -0.4418 1.00000
328 -0.4334 1.00001
329 -0.4311 1.00001
330 -0.3982 1.00048
331 -0.3952 1.00064
332 -0.3876 1.00128
333 -0.3858 1.00150
334 -0.3701 1.00519
335 -0.3651 1.00732
336 -0.3197 1.03350
337 -0.2802 0.76308
338 -0.2550 0.35533
339 -0.2486 0.25645
340 -0.2372 0.11329
341 -0.1990 -0.03477
342 -0.1907 -0.02935
343 -0.1869 -0.02602
344 -0.1819 -0.02135
345 -0.1787 -0.01852
346 -0.1751 -0.01553
347 -0.1523 -0.00356
348 -0.1497 -0.00291
349 -0.0294 -0.00000
350 0.0001 -0.00000
351 0.0042 -0.00000
352 0.0403 -0.00000
353 0.0502 -0.00000
354 0.0694 -0.00000
355 0.0772 -0.00000
356 0.0799 -0.00000
357 0.2796 -0.00000
358 0.3898 -0.00000
359 0.4092 -0.00000
360 0.4118 -0.00000
361 0.5116 -0.00000
362 0.5559 -0.00000
363 0.5844 -0.00000
364 0.5957 -0.00000
365 0.6797 -0.00000
366 1.2143 0.00000
367 1.3416 0.00000
368 1.3491 0.00000
369 1.4117 0.00000
370 1.5008 0.00000
371 1.5473 0.00000
372 1.6241 0.00000
373 1.6757 0.00000
374 1.7165 0.00000
375 1.7189 0.00000
376 1.8126 0.00000
377 1.9317 0.00000
378 2.0384 0.00000
379 2.0439 0.00000
380 2.2196 0.00000
381 2.2246 0.00000
382 2.6852 0.00000
383 2.7179 0.00000
384 2.7249 0.00000
385 2.7638 0.00000
386 2.9167 0.00000
387 3.0087 0.00000
388 3.2623 0.00000
389 3.2637 0.00000
390 3.2961 0.00000
391 3.3138 0.00000
392 3.7084 0.00000
393 3.7482 0.00000
394 3.8758 0.00000
395 3.9056 0.00000
396 3.9780 0.00000
397 4.0357 0.00000
398 4.0769 0.00000
399 4.1852 0.00000
400 4.2011 0.00000
401 4.7016 0.00000
402 4.9909 0.00000
403 4.9954 0.00000
404 5.0584 0.00000
405 5.1051 0.00000
406 5.1693 0.00000
407 5.2096 0.00000
408 5.3374 0.00000
409 5.3876 0.00000
410 5.4025 0.00000
411 5.4377 0.00000
412 5.4809 0.00000
413 5.6102 0.00000
414 5.6791 0.00000
415 5.7142 0.00000
416 5.7486 0.00000
417 5.8400 0.00000
418 5.8780 0.00000
419 5.9204 0.00000
420 5.9253 0.00000
421 5.9316 0.00000
422 5.9422 0.00000
423 5.9717 0.00000
424 6.0089 0.00000
425 6.0277 0.00000
426 6.0747 0.00000
427 6.1783 0.00000
428 6.2453 0.00000
429 6.3896 0.00000
430 6.4498 0.00000
431 6.4790 0.00000
432 6.5190 0.00000
433 6.6211 0.00000
434 6.6676 0.00000
435 6.7020 0.00000
436 6.7135 0.00000
437 6.7427 0.00000
438 6.7782 0.00000
439 6.8044 0.00000
440 6.8273 0.00000
441 6.8636 0.00000
442 6.9115 0.00000
443 6.9348 0.00000
444 6.9991 0.00000
445 7.0544 0.00000
446 7.1390 0.00000
447 7.2647 0.00000
448 7.2968 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -22.9903 1.00000
2 -22.1471 1.00000
3 -21.4684 1.00000
4 -20.5538 1.00000
5 -10.2841 1.00000
6 -9.7509 1.00000
7 -9.6254 1.00000
8 -9.4095 1.00000
9 -8.9459 1.00000
10 -8.3354 1.00000
11 -8.3340 1.00000
12 -8.2759 1.00000
13 -7.6442 1.00000
14 -7.4466 1.00000
15 -7.4443 1.00000
16 -7.3409 1.00000
17 -7.3037 1.00000
18 -7.1419 1.00000
19 -7.1194 1.00000
20 -7.1141 1.00000
21 -7.1070 1.00000
22 -7.0942 1.00000
23 -6.9331 1.00000
24 -6.9251 1.00000
25 -6.8721 1.00000
26 -6.7711 1.00000
27 -6.7685 1.00000
28 -6.7402 1.00000
29 -6.7071 1.00000
30 -6.7019 1.00000
31 -6.6426 1.00000
32 -6.6044 1.00000
33 -6.5797 1.00000
34 -6.5530 1.00000
35 -6.4860 1.00000
36 -6.4818 1.00000
37 -6.4735 1.00000
38 -6.3773 1.00000
39 -6.3691 1.00000
40 -6.3654 1.00000
41 -6.3437 1.00000
42 -6.3414 1.00000
43 -6.2810 1.00000
44 -6.2476 1.00000
45 -6.2352 1.00000
46 -6.2219 1.00000
47 -6.2112 1.00000
48 -6.1799 1.00000
49 -6.1303 1.00000
50 -6.1257 1.00000
51 -6.0551 1.00000
52 -6.0522 1.00000
53 -6.0389 1.00000
54 -6.0297 1.00000
55 -6.0148 1.00000
56 -6.0133 1.00000
57 -5.9906 1.00000
58 -5.9869 1.00000
59 -5.9769 1.00000
60 -5.9660 1.00000
61 -5.9634 1.00000
62 -5.9554 1.00000
63 -5.9501 1.00000
64 -5.9475 1.00000
65 -5.8818 1.00000
66 -5.8786 1.00000
67 -5.8159 1.00000
68 -5.7953 1.00000
69 -5.7712 1.00000
70 -5.7389 1.00000
71 -5.7035 1.00000
72 -5.6655 1.00000
73 -5.6248 1.00000
74 -5.6167 1.00000
75 -5.6133 1.00000
76 -5.5559 1.00000
77 -5.5417 1.00000
78 -5.5359 1.00000
79 -5.4215 1.00000
80 -5.4194 1.00000
81 -5.3121 1.00000
82 -5.3063 1.00000
83 -5.2512 1.00000
84 -5.2455 1.00000
85 -5.2088 1.00000
86 -5.1959 1.00000
87 -5.1835 1.00000
88 -5.1005 1.00000
89 -5.0928 1.00000
90 -5.0783 1.00000
91 -5.0715 1.00000
92 -5.0321 1.00000
93 -5.0206 1.00000
94 -5.0069 1.00000
95 -4.9991 1.00000
96 -4.9649 1.00000
97 -4.9211 1.00000
98 -4.9013 1.00000
99 -4.8666 1.00000
100 -4.8417 1.00000
101 -4.8014 1.00000
102 -4.7915 1.00000
103 -4.7850 1.00000
104 -4.7605 1.00000
105 -4.7561 1.00000
106 -4.7323 1.00000
107 -4.7206 1.00000
108 -4.6817 1.00000
109 -4.6419 1.00000
110 -4.6299 1.00000
111 -4.6083 1.00000
112 -4.6044 1.00000
113 -4.5769 1.00000
114 -4.5566 1.00000
115 -4.5221 1.00000
116 -4.5053 1.00000
117 -4.4630 1.00000
118 -4.3919 1.00000
119 -4.3828 1.00000
120 -4.3767 1.00000
121 -4.3447 1.00000
122 -4.3291 1.00000
123 -4.2710 1.00000
124 -4.2525 1.00000
125 -4.2124 1.00000
126 -4.1851 1.00000
127 -4.1738 1.00000
128 -4.1709 1.00000
129 -4.1587 1.00000
130 -4.1427 1.00000
131 -4.1305 1.00000
132 -4.0779 1.00000
133 -4.0694 1.00000
134 -4.0671 1.00000
135 -4.0578 1.00000
136 -4.0463 1.00000
137 -4.0108 1.00000
138 -4.0034 1.00000
139 -4.0007 1.00000
140 -3.9751 1.00000
141 -3.9653 1.00000
142 -3.9470 1.00000
143 -3.9416 1.00000
144 -3.9067 1.00000
145 -3.8947 1.00000
146 -3.8690 1.00000
147 -3.7889 1.00000
148 -3.7757 1.00000
149 -3.7717 1.00000
150 -3.7606 1.00000
151 -3.7503 1.00000
152 -3.7468 1.00000
153 -3.7303 1.00000
154 -3.6857 1.00000
155 -3.6793 1.00000
156 -3.6612 1.00000
157 -3.6442 1.00000
158 -3.6407 1.00000
159 -3.6145 1.00000
160 -3.6028 1.00000
161 -3.5763 1.00000
162 -3.5697 1.00000
163 -3.5645 1.00000
164 -3.5531 1.00000
165 -3.5489 1.00000
166 -3.5407 1.00000
167 -3.5222 1.00000
168 -3.5102 1.00000
169 -3.5018 1.00000
170 -3.4668 1.00000
171 -3.4529 1.00000
172 -3.4468 1.00000
173 -3.4209 1.00000
174 -3.4119 1.00000
175 -3.4079 1.00000
176 -3.3985 1.00000
177 -3.3892 1.00000
178 -3.3808 1.00000
179 -3.3643 1.00000
180 -3.3573 1.00000
181 -3.3531 1.00000
182 -3.3039 1.00000
183 -3.2954 1.00000
184 -3.2765 1.00000
185 -3.2559 1.00000
186 -3.2456 1.00000
187 -3.2361 1.00000
188 -3.2229 1.00000
189 -3.2165 1.00000
190 -3.2097 1.00000
191 -3.2049 1.00000
192 -3.1907 1.00000
193 -3.1836 1.00000
194 -3.1691 1.00000
195 -3.1629 1.00000
196 -3.1576 1.00000
197 -3.1481 1.00000
198 -3.1243 1.00000
199 -3.0998 1.00000
200 -3.0056 1.00000
201 -3.0031 1.00000
202 -2.9841 1.00000
203 -2.9237 1.00000
204 -2.9167 1.00000
205 -2.9131 1.00000
206 -2.9021 1.00000
207 -2.8899 1.00000
208 -2.8824 1.00000
209 -2.8674 1.00000
210 -2.7995 1.00000
211 -2.7808 1.00000
212 -2.7770 1.00000
213 -2.7747 1.00000
214 -2.7588 1.00000
215 -2.6298 1.00000
216 -2.6234 1.00000
217 -2.6132 1.00000
218 -2.6081 1.00000
219 -2.5971 1.00000
220 -2.5588 1.00000
221 -2.4602 1.00000
222 -2.4532 1.00000
223 -2.4443 1.00000
224 -2.4384 1.00000
225 -2.4340 1.00000
226 -2.4306 1.00000
227 -2.4279 1.00000
228 -2.4230 1.00000
229 -2.4181 1.00000
230 -2.4120 1.00000
231 -2.3887 1.00000
232 -2.3698 1.00000
233 -2.3496 1.00000
234 -2.3380 1.00000
235 -2.3259 1.00000
236 -2.3197 1.00000
237 -2.2446 1.00000
238 -2.2397 1.00000
239 -2.2274 1.00000
240 -2.2254 1.00000
241 -2.2004 1.00000
242 -2.1728 1.00000
243 -2.1614 1.00000
244 -2.1368 1.00000
245 -2.0785 1.00000
246 -2.0554 1.00000
247 -2.0299 1.00000
248 -2.0240 1.00000
249 -1.9834 1.00000
250 -1.9734 1.00000
251 -1.9643 1.00000
252 -1.9573 1.00000
253 -1.8713 1.00000
254 -1.8637 1.00000
255 -1.8468 1.00000
256 -1.8404 1.00000
257 -1.7743 1.00000
258 -1.7672 1.00000
259 -1.6890 1.00000
260 -1.6689 1.00000
261 -1.6638 1.00000
262 -1.6438 1.00000
263 -1.6377 1.00000
264 -1.6237 1.00000
265 -1.6203 1.00000
266 -1.5851 1.00000
267 -1.5758 1.00000
268 -1.4888 1.00000
269 -1.4816 1.00000
270 -1.4662 1.00000
271 -1.4588 1.00000
272 -1.4534 1.00000
273 -1.4419 1.00000
274 -1.4013 1.00000
275 -1.3956 1.00000
276 -1.3808 1.00000
277 -1.3691 1.00000
278 -1.3647 1.00000
279 -1.3615 1.00000
280 -1.3558 1.00000
281 -1.3326 1.00000
282 -1.3260 1.00000
283 -1.3199 1.00000
284 -1.2930 1.00000
285 -1.2702 1.00000
286 -1.2592 1.00000
287 -1.2445 1.00000
288 -1.2143 1.00000
289 -1.1998 1.00000
290 -1.1677 1.00000
291 -1.1648 1.00000
292 -1.1153 1.00000
293 -1.1067 1.00000
294 -1.1014 1.00000
295 -1.0992 1.00000
296 -1.0816 1.00000
297 -1.0535 1.00000
298 -0.9464 1.00000
299 -0.9347 1.00000
300 -0.9181 1.00000
301 -0.8921 1.00000
302 -0.8822 1.00000
303 -0.8781 1.00000
304 -0.8463 1.00000
305 -0.8321 1.00000
306 -0.8166 1.00000
307 -0.7754 1.00000
308 -0.7656 1.00000
309 -0.7463 1.00000
310 -0.7074 1.00000
311 -0.6960 1.00000
312 -0.6938 1.00000
313 -0.6798 1.00000
314 -0.6460 1.00000
315 -0.6297 1.00000
316 -0.6287 1.00000
317 -0.5815 1.00000
318 -0.5777 1.00000
319 -0.5729 1.00000
320 -0.5584 1.00000
321 -0.5169 1.00000
322 -0.5129 1.00000
323 -0.4800 1.00000
324 -0.4704 1.00000
325 -0.4576 1.00000
326 -0.4501 1.00000
327 -0.4432 1.00000
328 -0.4323 1.00001
329 -0.4279 1.00002
330 -0.3969 1.00054
331 -0.3957 1.00061
332 -0.3865 1.00141
333 -0.3851 1.00159
334 -0.3725 1.00437
335 -0.3649 1.00741
336 -0.3272 1.03518
337 -0.2790 0.74595
338 -0.2558 0.36822
339 -0.2476 0.24195
340 -0.2383 0.12481
341 -0.1982 -0.03447
342 -0.1901 -0.02884
343 -0.1829 -0.02231
344 -0.1815 -0.02104
345 -0.1760 -0.01621
346 -0.1710 -0.01241
347 -0.1525 -0.00363
348 -0.1488 -0.00272
349 -0.0180 -0.00000
350 0.0043 -0.00000
351 0.0072 -0.00000
352 0.0355 -0.00000
353 0.0472 -0.00000
354 0.0645 -0.00000
355 0.0770 -0.00000
356 0.0787 -0.00000
357 0.2731 -0.00000
358 0.3946 -0.00000
359 0.4106 -0.00000
360 0.4113 -0.00000
361 0.5160 -0.00000
362 0.5465 -0.00000
363 0.5862 -0.00000
364 0.5928 -0.00000
365 0.6713 -0.00000
366 1.2179 0.00000
367 1.3443 0.00000
368 1.3482 0.00000
369 1.4026 0.00000
370 1.4823 0.00000
371 1.5576 0.00000
372 1.6387 0.00000
373 1.6776 0.00000
374 1.7151 0.00000
375 1.7191 0.00000
376 1.8325 0.00000
377 1.9142 0.00000
378 2.0354 0.00000
379 2.0430 0.00000
380 2.2179 0.00000
381 2.2245 0.00000
382 2.6925 0.00000
383 2.7112 0.00000
384 2.7284 0.00000
385 2.7559 0.00000
386 2.8993 0.00000
387 3.0402 0.00000
388 3.2617 0.00000
389 3.2654 0.00000
390 3.2850 0.00000
391 3.3174 0.00000
392 3.7186 0.00000
393 3.7620 0.00000
394 3.8493 0.00000
395 3.8917 0.00000
396 3.9989 0.00000
397 4.0319 0.00000
398 4.0549 0.00000
399 4.1859 0.00000
400 4.2098 0.00000
401 4.7114 0.00000
402 4.9777 0.00000
403 4.9958 0.00000
404 5.0259 0.00000
405 5.1269 0.00000
406 5.1952 0.00000
407 5.2348 0.00000
408 5.3418 0.00000
409 5.3814 0.00000
410 5.3977 0.00000
411 5.4322 0.00000
412 5.4794 0.00000
413 5.6001 0.00000
414 5.6611 0.00000
415 5.7178 0.00000
416 5.7553 0.00000
417 5.8512 0.00000
418 5.8777 0.00000
419 5.8963 0.00000
420 5.9164 0.00000
421 5.9332 0.00000
422 5.9468 0.00000
423 5.9545 0.00000
424 5.9704 0.00000
425 6.0443 0.00000
426 6.0727 0.00000
427 6.1832 0.00000
428 6.2622 0.00000
429 6.3608 0.00000
430 6.4409 0.00000
431 6.4792 0.00000
432 6.5954 0.00000
433 6.6210 0.00000
434 6.6588 0.00000
435 6.6833 0.00000
436 6.7248 0.00000
437 6.7424 0.00000
438 6.7639 0.00000
439 6.8077 0.00000
440 6.8397 0.00000
441 6.8642 0.00000
442 6.9152 0.00000
443 6.9503 0.00000
444 7.0355 0.00000
445 7.0580 0.00000
446 7.1861 0.00000
447 7.2754 0.00000
448 7.3203 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.9903 1.00000
2 -22.1472 1.00000
3 -21.4684 1.00000
4 -20.5538 1.00000
5 -10.2841 1.00000
6 -9.7506 1.00000
7 -9.4105 1.00000
8 -9.1666 1.00000
9 -9.1594 1.00000
10 -9.1553 1.00000
11 -7.8484 1.00000
12 -7.8274 1.00000
13 -7.8217 1.00000
14 -7.4689 1.00000
15 -7.4646 1.00000
16 -7.4555 1.00000
17 -7.3052 1.00000
18 -7.0024 1.00000
19 -6.9926 1.00000
20 -6.9872 1.00000
21 -6.9849 1.00000
22 -6.9830 1.00000
23 -6.9733 1.00000
24 -6.7123 1.00000
25 -6.7056 1.00000
26 -6.7003 1.00000
27 -6.6969 1.00000
28 -6.6924 1.00000
29 -6.6913 1.00000
30 -6.6653 1.00000
31 -6.6296 1.00000
32 -6.6251 1.00000
33 -6.6221 1.00000
34 -6.6205 1.00000
35 -6.6121 1.00000
36 -6.5920 1.00000
37 -6.4882 1.00000
38 -6.4842 1.00000
39 -6.4789 1.00000
40 -6.4746 1.00000
41 -6.4688 1.00000
42 -6.4511 1.00000
43 -6.4260 1.00000
44 -6.4218 1.00000
45 -6.4141 1.00000
46 -6.2810 1.00000
47 -6.2326 1.00000
48 -6.1824 1.00000
49 -6.1800 1.00000
50 -6.1773 1.00000
51 -6.1745 1.00000
52 -6.1728 1.00000
53 -6.1664 1.00000
54 -6.0608 1.00000
55 -6.0524 1.00000
56 -6.0453 1.00000
57 -6.0176 1.00000
58 -5.9910 1.00000
59 -5.9878 1.00000
60 -5.9846 1.00000
61 -5.9842 1.00000
62 -5.9815 1.00000
63 -5.7701 1.00000
64 -5.7014 1.00000
65 -5.6965 1.00000
66 -5.6888 1.00000
67 -5.6847 1.00000
68 -5.6828 1.00000
69 -5.6801 1.00000
70 -5.6783 1.00000
71 -5.6738 1.00000
72 -5.6532 1.00000
73 -5.6388 1.00000
74 -5.6343 1.00000
75 -5.5873 1.00000
76 -5.5515 1.00000
77 -5.5495 1.00000
78 -5.5415 1.00000
79 -5.5303 1.00000
80 -5.5260 1.00000
81 -5.5206 1.00000
82 -5.4241 1.00000
83 -5.4180 1.00000
84 -5.3999 1.00000
85 -5.2084 1.00000
86 -5.1933 1.00000
87 -5.1854 1.00000
88 -5.1016 1.00000
89 -5.0717 1.00000
90 -5.0696 1.00000
91 -5.0667 1.00000
92 -5.0634 1.00000
93 -5.0594 1.00000
94 -5.0501 1.00000
95 -5.0433 1.00000
96 -5.0407 1.00000
97 -5.0367 1.00000
98 -5.0216 1.00000
99 -4.9223 1.00000
100 -4.9143 1.00000
101 -4.9129 1.00000
102 -4.8194 1.00000
103 -4.7909 1.00000
104 -4.7303 1.00000
105 -4.7251 1.00000
106 -4.7187 1.00000
107 -4.7065 1.00000
108 -4.7012 1.00000
109 -4.6975 1.00000
110 -4.6515 1.00000
111 -4.5623 1.00000
112 -4.5598 1.00000
113 -4.5401 1.00000
114 -4.4470 1.00000
115 -4.4438 1.00000
116 -4.4148 1.00000
117 -4.3489 1.00000
118 -4.3439 1.00000
119 -4.3391 1.00000
120 -4.3354 1.00000
121 -4.3323 1.00000
122 -4.3311 1.00000
123 -4.3285 1.00000
124 -4.3252 1.00000
125 -4.3196 1.00000
126 -4.3171 1.00000
127 -4.3144 1.00000
128 -4.2868 1.00000
129 -4.2008 1.00000
130 -4.0641 1.00000
131 -4.0416 1.00000
132 -4.0359 1.00000
133 -4.0155 1.00000
134 -4.0125 1.00000
135 -4.0052 1.00000
136 -4.0016 1.00000
137 -3.9870 1.00000
138 -3.9722 1.00000
139 -3.9524 1.00000
140 -3.9425 1.00000
141 -3.8679 1.00000
142 -3.8638 1.00000
143 -3.8602 1.00000
144 -3.8561 1.00000
145 -3.8487 1.00000
146 -3.8473 1.00000
147 -3.7716 1.00000
148 -3.7668 1.00000
149 -3.7623 1.00000
150 -3.7586 1.00000
151 -3.7571 1.00000
152 -3.7544 1.00000
153 -3.7495 1.00000
154 -3.7297 1.00000
155 -3.7262 1.00000
156 -3.6969 1.00000
157 -3.6925 1.00000
158 -3.6813 1.00000
159 -3.6781 1.00000
160 -3.6648 1.00000
161 -3.6558 1.00000
162 -3.6205 1.00000
163 -3.6113 1.00000
164 -3.5968 1.00000
165 -3.5502 1.00000
166 -3.5457 1.00000
167 -3.5072 1.00000
168 -3.4812 1.00000
169 -3.4758 1.00000
170 -3.4711 1.00000
171 -3.4682 1.00000
172 -3.4625 1.00000
173 -3.4600 1.00000
174 -3.4548 1.00000
175 -3.4525 1.00000
176 -3.4434 1.00000
177 -3.4323 1.00000
178 -3.4280 1.00000
179 -3.4189 1.00000
180 -3.4054 1.00000
181 -3.3776 1.00000
182 -3.3759 1.00000
183 -3.3694 1.00000
184 -3.3297 1.00000
185 -3.3237 1.00000
186 -3.3127 1.00000
187 -3.2963 1.00000
188 -3.2927 1.00000
189 -3.2792 1.00000
190 -3.2418 1.00000
191 -3.2291 1.00000
192 -3.1657 1.00000
193 -3.1577 1.00000
194 -3.1454 1.00000
195 -3.1396 1.00000
196 -3.1299 1.00000
197 -3.0368 1.00000
198 -3.0335 1.00000
199 -3.0287 1.00000
200 -3.0270 1.00000
201 -3.0193 1.00000
202 -2.9987 1.00000
203 -2.9636 1.00000
204 -2.9572 1.00000
205 -2.9272 1.00000
206 -2.9114 1.00000
207 -2.8802 1.00000
208 -2.8555 1.00000
209 -2.8490 1.00000
210 -2.7602 1.00000
211 -2.7377 1.00000
212 -2.7320 1.00000
213 -2.4847 1.00000
214 -2.4737 1.00000
215 -2.4679 1.00000
216 -2.4124 1.00000
217 -2.4057 1.00000
218 -2.3993 1.00000
219 -2.3948 1.00000
220 -2.3904 1.00000
221 -2.3849 1.00000
222 -2.3646 1.00000
223 -2.3539 1.00000
224 -2.3480 1.00000
225 -2.3134 1.00000
226 -2.3070 1.00000
227 -2.2938 1.00000
228 -2.2768 1.00000
229 -2.2671 1.00000
230 -2.2536 1.00000
231 -2.2444 1.00000
232 -2.2395 1.00000
233 -2.2342 1.00000
234 -2.2240 1.00000
235 -2.2196 1.00000
236 -2.2034 1.00000
237 -2.1974 1.00000
238 -2.1821 1.00000
239 -2.1266 1.00000
240 -2.1179 1.00000
241 -2.1115 1.00000
242 -2.1081 1.00000
243 -2.1040 1.00000
244 -2.0975 1.00000
245 -2.0823 1.00000
246 -2.0666 1.00000
247 -2.0006 1.00000
248 -1.9837 1.00000
249 -1.9754 1.00000
250 -1.9707 1.00000
251 -1.9669 1.00000
252 -1.9614 1.00000
253 -1.9445 1.00000
254 -1.9388 1.00000
255 -1.9193 1.00000
256 -1.9182 1.00000
257 -1.9113 1.00000
258 -1.8908 1.00000
259 -1.8693 1.00000
260 -1.8637 1.00000
261 -1.8594 1.00000
262 -1.6465 1.00000
263 -1.6262 1.00000
264 -1.6045 1.00000
265 -1.5274 1.00000
266 -1.5213 1.00000
267 -1.5173 1.00000
268 -1.4742 1.00000
269 -1.4657 1.00000
270 -1.4612 1.00000
271 -1.4580 1.00000
272 -1.4545 1.00000
273 -1.4328 1.00000
274 -1.3662 1.00000
275 -1.3615 1.00000
276 -1.3426 1.00000
277 -1.2623 1.00000
278 -1.2529 1.00000
279 -1.2489 1.00000
280 -1.2430 1.00000
281 -1.2396 1.00000
282 -1.2350 1.00000
283 -1.2269 1.00000
284 -1.2183 1.00000
285 -1.1968 1.00000
286 -1.1394 1.00000
287 -1.1186 1.00000
288 -1.1059 1.00000
289 -1.0945 1.00000
290 -1.0918 1.00000
291 -1.0855 1.00000
292 -1.0800 1.00000
293 -1.0755 1.00000
294 -1.0711 1.00000
295 -1.0688 1.00000
296 -1.0638 1.00000
297 -1.0461 1.00000
298 -1.0384 1.00000
299 -1.0353 1.00000
300 -1.0274 1.00000
301 -0.9872 1.00000
302 -0.9703 1.00000
303 -0.9414 1.00000
304 -0.8722 1.00000
305 -0.8017 1.00000
306 -0.7933 1.00000
307 -0.7846 1.00000
308 -0.7756 1.00000
309 -0.7715 1.00000
310 -0.7315 1.00000
311 -0.6816 1.00000
312 -0.6757 1.00000
313 -0.6666 1.00000
314 -0.6087 1.00000
315 -0.5995 1.00000
316 -0.5952 1.00000
317 -0.5927 1.00000
318 -0.5851 1.00000
319 -0.5722 1.00000
320 -0.5649 1.00000
321 -0.5600 1.00000
322 -0.5402 1.00000
323 -0.5058 1.00000
324 -0.4985 1.00000
325 -0.4957 1.00000
326 -0.4911 1.00000
327 -0.4847 1.00000
328 -0.4718 1.00000
329 -0.4595 1.00000
330 -0.4532 1.00000
331 -0.4450 1.00000
332 -0.4395 1.00000
333 -0.4367 1.00001
334 -0.4336 1.00001
335 -0.4306 1.00001
336 -0.4267 1.00002
337 -0.4217 1.00004
338 -0.4173 1.00006
339 -0.4153 1.00008
340 -0.3957 1.00061
341 -0.3924 1.00083
342 -0.3799 1.00245
343 -0.2810 0.77436
344 -0.1564 -0.00485
345 -0.1525 -0.00363
346 -0.1461 -0.00218
347 -0.1421 -0.00156
348 -0.1394 -0.00123
349 -0.1211 -0.00021
350 -0.0976 -0.00001
351 -0.0937 -0.00001
352 -0.0702 -0.00000
353 0.1777 -0.00000
354 0.1816 -0.00000
355 0.1942 -0.00000
356 0.1986 -0.00000
357 0.1997 -0.00000
358 0.2060 -0.00000
359 0.4037 -0.00000
360 0.4136 -0.00000
361 0.4195 -0.00000
362 0.4256 -0.00000
363 0.4294 -0.00000
364 0.4304 -0.00000
365 0.5278 -0.00000
366 0.5537 -0.00000
367 0.6041 -0.00000
368 0.9387 -0.00000
369 0.9512 -0.00000
370 1.0615 -0.00000
371 1.4222 0.00000
372 1.4442 0.00000
373 1.4623 0.00000
374 1.4705 0.00000
375 1.4737 0.00000
376 1.5876 0.00000
377 1.6346 0.00000
378 2.4596 0.00000
379 2.4973 0.00000
380 2.5434 0.00000
381 2.6190 0.00000
382 2.6529 0.00000
383 2.7756 0.00000
384 3.0325 0.00000
385 3.0371 0.00000
386 3.0385 0.00000
387 3.5020 0.00000
388 3.5091 0.00000
389 3.5157 0.00000
390 3.7025 0.00000
391 3.7257 0.00000
392 3.7401 0.00000
393 3.7615 0.00000
394 3.7704 0.00000
395 3.8883 0.00000
396 3.9670 0.00000
397 3.9769 0.00000
398 3.9874 0.00000
399 4.3778 0.00000
400 4.3841 0.00000
401 4.3908 0.00000
402 4.6355 0.00000
403 4.6806 0.00000
404 4.6869 0.00000
405 4.7821 0.00000
406 4.9166 0.00000
407 5.0457 0.00000
408 5.2064 0.00000
409 5.3173 0.00000
410 5.3461 0.00000
411 5.4601 0.00000
412 5.5613 0.00000
413 5.7043 0.00000
414 5.7269 0.00000
415 5.7491 0.00000
416 5.7918 0.00000
417 5.8336 0.00000
418 5.8549 0.00000
419 5.9206 0.00000
420 5.9573 0.00000
421 6.0066 0.00000
422 6.0341 0.00000
423 6.1472 0.00000
424 6.1961 0.00000
425 6.2565 0.00000
426 6.3417 0.00000
427 6.3564 0.00000
428 6.3787 0.00000
429 6.3994 0.00000
430 6.4297 0.00000
431 6.4703 0.00000
432 6.5412 0.00000
433 6.5594 0.00000
434 6.5691 0.00000
435 6.6021 0.00000
436 6.6325 0.00000
437 6.6906 0.00000
438 6.7494 0.00000
439 6.8575 0.00000
440 6.9152 0.00000
441 6.9285 0.00000
442 7.0147 0.00000
443 7.2960 0.00000
444 7.3246 0.00000
445 7.3802 0.00000
446 7.4854 0.00000
447 7.5170 0.00000
448 7.6135 0.00000
Fermi energy: -0.2637341154
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9904 1.00000
2 -22.1473 1.00000
3 -21.4684 1.00000
4 -20.5538 1.00000
5 -10.2843 1.00000
6 -9.8695 1.00000
7 -9.7502 1.00000
8 -9.4097 1.00000
9 -8.5156 1.00000
10 -8.0378 1.00000
11 -8.0335 1.00000
12 -8.0302 1.00000
13 -8.0282 1.00000
14 -8.0230 1.00000
15 -8.0213 1.00000
16 -7.4231 1.00000
17 -7.3536 1.00000
18 -7.2958 1.00000
19 -7.1036 1.00000
20 -7.0976 1.00000
21 -7.0956 1.00000
22 -6.9758 1.00000
23 -6.9570 1.00000
24 -6.9542 1.00000
25 -6.9529 1.00000
26 -6.9445 1.00000
27 -6.9417 1.00000
28 -6.9401 1.00000
29 -6.9375 1.00000
30 -6.9354 1.00000
31 -6.5983 1.00000
32 -6.4943 1.00000
33 -6.4913 1.00000
34 -6.4774 1.00000
35 -6.2810 1.00000
36 -6.2367 1.00000
37 -6.2050 1.00000
38 -6.1968 1.00000
39 -6.1952 1.00000
40 -6.1922 1.00000
41 -6.1900 1.00000
42 -6.1882 1.00000
43 -6.1856 1.00000
44 -6.1843 1.00000
45 -6.1807 1.00000
46 -6.1803 1.00000
47 -6.1785 1.00000
48 -6.1766 1.00000
49 -6.1762 1.00000
50 -6.1745 1.00000
51 -6.1730 1.00000
52 -6.0987 1.00000
53 -6.0933 1.00000
54 -6.0924 1.00000
55 -6.0367 1.00000
56 -6.0362 1.00000
57 -6.0261 1.00000
58 -6.0223 1.00000
59 -6.0206 1.00000
60 -6.0163 1.00000
61 -5.8872 1.00000
62 -5.8394 1.00000
63 -5.8345 1.00000
64 -5.8332 1.00000
65 -5.8270 1.00000
66 -5.8240 1.00000
67 -5.7356 1.00000
68 -5.7083 1.00000
69 -5.7041 1.00000
70 -5.7032 1.00000
71 -5.6996 1.00000
72 -5.6993 1.00000
73 -5.6444 1.00000
74 -5.3613 1.00000
75 -5.3560 1.00000
76 -5.3543 1.00000
77 -5.3526 1.00000
78 -5.3510 1.00000
79 -5.3493 1.00000
80 -5.2817 1.00000
81 -5.2670 1.00000
82 -5.2633 1.00000
83 -5.2142 1.00000
84 -5.1970 1.00000
85 -5.1956 1.00000
86 -5.1940 1.00000
87 -5.1906 1.00000
88 -5.1673 1.00000
89 -5.1599 1.00000
90 -5.1593 1.00000
91 -5.1562 1.00000
92 -5.1536 1.00000
93 -5.1473 1.00000
94 -5.1436 1.00000
95 -4.8685 1.00000
96 -4.7688 1.00000
97 -4.7516 1.00000
98 -4.7487 1.00000
99 -4.7424 1.00000
100 -4.7393 1.00000
101 -4.7172 1.00000
102 -4.6961 1.00000
103 -4.6957 1.00000
104 -4.6924 1.00000
105 -4.6897 1.00000
106 -4.6874 1.00000
107 -4.6832 1.00000
108 -4.6807 1.00000
109 -4.6787 1.00000
110 -4.6768 1.00000
111 -4.6718 1.00000
112 -4.6648 1.00000
113 -4.6165 1.00000
114 -4.5570 1.00000
115 -4.5494 1.00000
116 -4.5479 1.00000
117 -4.5431 1.00000
118 -4.5412 1.00000
119 -4.4722 1.00000
120 -4.2946 1.00000
121 -4.2696 1.00000
122 -4.2654 1.00000
123 -4.2635 1.00000
124 -4.2570 1.00000
125 -4.2501 1.00000
126 -4.2496 1.00000
127 -4.2444 1.00000
128 -4.2382 1.00000
129 -4.1860 1.00000
130 -4.1707 1.00000
131 -4.1660 1.00000
132 -4.1542 1.00000
133 -4.1225 1.00000
134 -4.1064 1.00000
135 -4.0994 1.00000
136 -4.0943 1.00000
137 -4.0901 1.00000
138 -4.0869 1.00000
139 -4.0409 1.00000
140 -3.9638 1.00000
141 -3.9556 1.00000
142 -3.9495 1.00000
143 -3.9486 1.00000
144 -3.9447 1.00000
145 -3.9325 1.00000
146 -3.9296 1.00000
147 -3.9286 1.00000
148 -3.9174 1.00000
149 -3.8200 1.00000
150 -3.8187 1.00000
151 -3.7273 1.00000
152 -3.7217 1.00000
153 -3.7190 1.00000
154 -3.7158 1.00000
155 -3.7087 1.00000
156 -3.6999 1.00000
157 -3.6299 1.00000
158 -3.6230 1.00000
159 -3.6200 1.00000
160 -3.4914 1.00000
161 -3.4723 1.00000
162 -3.4715 1.00000
163 -3.4685 1.00000
164 -3.4665 1.00000
165 -3.4587 1.00000
166 -3.4450 1.00000
167 -3.3957 1.00000
168 -3.3828 1.00000
169 -3.3708 1.00000
170 -3.3685 1.00000
171 -3.3591 1.00000
172 -3.3536 1.00000
173 -3.3506 1.00000
174 -3.3486 1.00000
175 -3.3082 1.00000
176 -3.2981 1.00000
177 -3.2912 1.00000
178 -3.2815 1.00000
179 -3.2764 1.00000
180 -3.2749 1.00000
181 -3.2733 1.00000
182 -3.2705 1.00000
183 -3.2697 1.00000
184 -3.2661 1.00000
185 -3.2643 1.00000
186 -3.2626 1.00000
187 -3.2587 1.00000
188 -3.2553 1.00000
189 -3.2530 1.00000
190 -3.2510 1.00000
191 -3.2455 1.00000
192 -3.2401 1.00000
193 -3.2392 1.00000
194 -3.2263 1.00000
195 -3.1384 1.00000
196 -3.1360 1.00000
197 -3.1309 1.00000
198 -3.1286 1.00000
199 -3.1244 1.00000
200 -3.1200 1.00000
201 -3.0852 1.00000
202 -3.0761 1.00000
203 -3.0698 1.00000
204 -3.0556 1.00000
205 -3.0507 1.00000
206 -3.0333 1.00000
207 -3.0118 1.00000
208 -2.9752 1.00000
209 -2.9735 1.00000
210 -2.9648 1.00000
211 -2.9509 1.00000
212 -2.9477 1.00000
213 -2.9412 1.00000
214 -2.9328 1.00000
215 -2.9220 1.00000
216 -2.9096 1.00000
217 -2.8398 1.00000
218 -2.5672 1.00000
219 -2.5628 1.00000
220 -2.5614 1.00000
221 -2.5584 1.00000
222 -2.5535 1.00000
223 -2.5498 1.00000
224 -2.4980 1.00000
225 -2.4955 1.00000
226 -2.4952 1.00000
227 -2.4911 1.00000
228 -2.4891 1.00000
229 -2.4868 1.00000
230 -2.4488 1.00000
231 -2.4462 1.00000
232 -2.4414 1.00000
233 -2.3826 1.00000
234 -2.3750 1.00000
235 -2.3524 1.00000
236 -2.2996 1.00000
237 -2.2963 1.00000
238 -2.2930 1.00000
239 -2.2877 1.00000
240 -2.2861 1.00000
241 -2.2744 1.00000
242 -2.2432 1.00000
243 -2.2053 1.00000
244 -2.2008 1.00000
245 -2.1997 1.00000
246 -2.1950 1.00000
247 -2.1217 1.00000
248 -2.0820 1.00000
249 -1.9273 1.00000
250 -1.9186 1.00000
251 -1.9160 1.00000
252 -1.8974 1.00000
253 -1.8960 1.00000
254 -1.8935 1.00000
255 -1.8499 1.00000
256 -1.8412 1.00000
257 -1.8395 1.00000
258 -1.8243 1.00000
259 -1.8171 1.00000
260 -1.8140 1.00000
261 -1.8112 1.00000
262 -1.8069 1.00000
263 -1.7816 1.00000
264 -1.7805 1.00000
265 -1.7776 1.00000
266 -1.7759 1.00000
267 -1.7732 1.00000
268 -1.7653 1.00000
269 -1.6242 1.00000
270 -1.6177 1.00000
271 -1.6156 1.00000
272 -1.6004 1.00000
273 -1.5908 1.00000
274 -1.5871 1.00000
275 -1.5541 1.00000
276 -1.5486 1.00000
277 -1.5361 1.00000
278 -1.5311 1.00000
279 -1.5212 1.00000
280 -1.5031 1.00000
281 -1.4876 1.00000
282 -1.4805 1.00000
283 -1.4778 1.00000
284 -1.4734 1.00000
285 -1.4635 1.00000
286 -1.4564 1.00000
287 -1.4536 1.00000
288 -1.3411 1.00000
289 -1.3360 1.00000
290 -1.3262 1.00000
291 -1.3209 1.00000
292 -1.3180 1.00000
293 -1.3153 1.00000
294 -1.3014 1.00000
295 -1.2212 1.00000
296 -1.2159 1.00000
297 -1.2071 1.00000
298 -1.0334 1.00000
299 -1.0297 1.00000
300 -0.9979 1.00000
301 -0.8281 1.00000
302 -0.8191 1.00000
303 -0.8029 1.00000
304 -0.7975 1.00000
305 -0.7936 1.00000
306 -0.7909 1.00000
307 -0.7430 1.00000
308 -0.7406 1.00000
309 -0.7066 1.00000
310 -0.6087 1.00000
311 -0.6023 1.00000
312 -0.6007 1.00000
313 -0.5916 1.00000
314 -0.5860 1.00000
315 -0.5309 1.00000
316 -0.4918 1.00000
317 -0.4819 1.00000
318 -0.4296 1.00001
319 -0.4014 1.00035
320 -0.3990 1.00044
321 -0.3929 1.00079
322 -0.2921 0.90475
323 -0.2881 0.86303
324 -0.2429 0.17958
325 -0.2387 0.12898
326 -0.2288 0.04091
327 -0.2242 0.01214
328 -0.2216 -0.00017
329 -0.2182 -0.01324
330 -0.2170 -0.01708
331 -0.2155 -0.02100
332 -0.2132 -0.02620
333 -0.2122 -0.02807
334 -0.2077 -0.03353
335 -0.1918 -0.03026
336 -0.1650 -0.00869
337 -0.1631 -0.00766
338 -0.1616 -0.00696
339 -0.0228 -0.00000
340 -0.0084 -0.00000
341 -0.0053 -0.00000
342 0.0007 -0.00000
343 0.0127 -0.00000
344 0.0155 -0.00000
345 0.0163 -0.00000
346 0.0189 -0.00000
347 0.0340 -0.00000
348 0.0348 -0.00000
349 0.0362 -0.00000
350 0.0415 -0.00000
351 0.0435 -0.00000
352 0.0458 -0.00000
353 0.1615 -0.00000
354 0.3064 -0.00000
355 0.3116 -0.00000
356 0.3184 -0.00000
357 0.3389 -0.00000
358 0.3398 -0.00000
359 0.3437 -0.00000
360 0.4319 -0.00000
361 0.6783 -0.00000
362 0.6840 -0.00000
363 0.7244 -0.00000
364 1.5251 0.00000
365 1.7966 0.00000
366 1.7982 0.00000
367 1.8009 0.00000
368 1.8028 0.00000
369 1.8035 0.00000
370 1.8044 0.00000
371 2.0667 0.00000
372 2.0785 0.00000
373 2.1045 0.00000
374 2.1094 0.00000
375 2.1206 0.00000
376 2.1293 0.00000
377 2.1355 0.00000
378 2.1440 0.00000
379 2.2788 0.00000
380 2.3199 0.00000
381 2.3224 0.00000
382 2.3329 0.00000
383 2.3368 0.00000
384 2.3472 0.00000
385 2.3752 0.00000
386 2.4676 0.00000
387 2.4728 0.00000
388 2.4984 0.00000
389 2.8093 0.00000
390 2.8146 0.00000
391 2.8217 0.00000
392 3.4097 0.00000
393 3.4355 0.00000
394 3.4440 0.00000
395 3.4499 0.00000
396 3.4757 0.00000
397 3.5391 0.00000
398 4.1851 0.00000
399 4.2643 0.00000
400 4.3229 0.00000
401 4.4191 0.00000
402 4.4341 0.00000
403 4.5259 0.00000
404 4.7505 0.00000
405 5.1188 0.00000
406 5.2030 0.00000
407 5.2369 0.00000
408 5.2736 0.00000
409 5.2900 0.00000
410 5.3177 0.00000
411 5.3634 0.00000
412 5.4004 0.00000
413 5.5216 0.00000
414 5.5316 0.00000
415 5.6540 0.00000
416 5.7515 0.00000
417 5.7979 0.00000
418 5.8283 0.00000
419 5.8551 0.00000
420 5.9398 0.00000
421 5.9578 0.00000
422 5.9896 0.00000
423 6.1268 0.00000
424 6.2320 0.00000
425 6.3106 0.00000
426 6.3357 0.00000
427 6.3767 0.00000
428 6.3845 0.00000
429 6.4374 0.00000
430 6.5394 0.00000
431 6.6911 0.00000
432 6.8524 0.00000
433 6.8621 0.00000
434 7.0114 0.00000
435 7.0320 0.00000
436 7.0741 0.00000
437 7.1357 0.00000
438 7.1723 0.00000
439 7.2148 0.00000
440 7.2557 0.00000
441 7.2651 0.00000
442 7.3288 0.00000
443 7.3558 0.00000
444 7.4292 0.00000
445 7.4540 0.00000
446 7.4695 0.00000
447 8.8098 0.00000
448 8.9951 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -22.9903 1.00000
2 -22.1472 1.00000
3 -21.4683 1.00000
4 -20.5537 1.00000
5 -10.2841 1.00000
6 -9.7506 1.00000
7 -9.6255 1.00000
8 -9.4094 1.00000
9 -8.9456 1.00000
10 -8.3367 1.00000
11 -8.3340 1.00000
12 -8.2757 1.00000
13 -7.6434 1.00000
14 -7.4490 1.00000
15 -7.4441 1.00000
16 -7.3360 1.00000
17 -7.3082 1.00000
18 -7.1433 1.00000
19 -7.1192 1.00000
20 -7.1128 1.00000
21 -7.1053 1.00000
22 -7.0922 1.00000
23 -6.9316 1.00000
24 -6.9272 1.00000
25 -6.8720 1.00000
26 -6.7714 1.00000
27 -6.7681 1.00000
28 -6.7417 1.00000
29 -6.7066 1.00000
30 -6.7031 1.00000
31 -6.6446 1.00000
32 -6.6032 1.00000
33 -6.5707 1.00000
34 -6.5564 1.00000
35 -6.4875 1.00000
36 -6.4819 1.00000
37 -6.4742 1.00000
38 -6.3790 1.00000
39 -6.3685 1.00000
40 -6.3648 1.00000
41 -6.3427 1.00000
42 -6.3395 1.00000
43 -6.2809 1.00000
44 -6.2491 1.00000
45 -6.2334 1.00000
46 -6.2209 1.00000
47 -6.2121 1.00000
48 -6.1844 1.00000
49 -6.1295 1.00000
50 -6.1259 1.00000
51 -6.0581 1.00000
52 -6.0568 1.00000
53 -6.0387 1.00000
54 -6.0299 1.00000
55 -6.0145 1.00000
56 -6.0122 1.00000
57 -5.9988 1.00000
58 -5.9856 1.00000
59 -5.9706 1.00000
60 -5.9684 1.00000
61 -5.9636 1.00000
62 -5.9559 1.00000
63 -5.9509 1.00000
64 -5.9482 1.00000
65 -5.8820 1.00000
66 -5.8772 1.00000
67 -5.8149 1.00000
68 -5.7952 1.00000
69 -5.7650 1.00000
70 -5.7378 1.00000
71 -5.7014 1.00000
72 -5.6694 1.00000
73 -5.6253 1.00000
74 -5.6163 1.00000
75 -5.6138 1.00000
76 -5.5607 1.00000
77 -5.5399 1.00000
78 -5.5337 1.00000
79 -5.4228 1.00000
80 -5.4195 1.00000
81 -5.3129 1.00000
82 -5.3055 1.00000
83 -5.2457 1.00000
84 -5.2414 1.00000
85 -5.2127 1.00000
86 -5.1952 1.00000
87 -5.1829 1.00000
88 -5.0955 1.00000
89 -5.0920 1.00000
90 -5.0746 1.00000
91 -5.0700 1.00000
92 -5.0374 1.00000
93 -5.0193 1.00000
94 -5.0108 1.00000
95 -5.0010 1.00000
96 -4.9639 1.00000
97 -4.9104 1.00000
98 -4.9013 1.00000
99 -4.8680 1.00000
100 -4.8416 1.00000
101 -4.8123 1.00000
102 -4.7977 1.00000
103 -4.7896 1.00000
104 -4.7622 1.00000
105 -4.7548 1.00000
106 -4.7297 1.00000
107 -4.7225 1.00000
108 -4.6892 1.00000
109 -4.6428 1.00000
110 -4.6301 1.00000
111 -4.6064 1.00000
112 -4.5845 1.00000
113 -4.5740 1.00000
114 -4.5563 1.00000
115 -4.5204 1.00000
116 -4.5097 1.00000
117 -4.4700 1.00000
118 -4.3865 1.00000
119 -4.3814 1.00000
120 -4.3619 1.00000
121 -4.3430 1.00000
122 -4.3334 1.00000
123 -4.2722 1.00000
124 -4.2600 1.00000
125 -4.2312 1.00000
126 -4.1843 1.00000
127 -4.1776 1.00000
128 -4.1756 1.00000
129 -4.1675 1.00000
130 -4.1464 1.00000
131 -4.1091 1.00000
132 -4.0751 1.00000
133 -4.0698 1.00000
134 -4.0677 1.00000
135 -4.0595 1.00000
136 -4.0465 1.00000
137 -4.0201 1.00000
138 -4.0089 1.00000
139 -3.9965 1.00000
140 -3.9724 1.00000
141 -3.9645 1.00000
142 -3.9438 1.00000
143 -3.9405 1.00000
144 -3.9039 1.00000
145 -3.8934 1.00000
146 -3.8627 1.00000
147 -3.7909 1.00000
148 -3.7783 1.00000
149 -3.7696 1.00000
150 -3.7619 1.00000
151 -3.7520 1.00000
152 -3.7483 1.00000
153 -3.7321 1.00000
154 -3.6920 1.00000
155 -3.6791 1.00000
156 -3.6625 1.00000
157 -3.6421 1.00000
158 -3.6368 1.00000
159 -3.6134 1.00000
160 -3.6053 1.00000
161 -3.5710 1.00000
162 -3.5678 1.00000
163 -3.5616 1.00000
164 -3.5531 1.00000
165 -3.5473 1.00000
166 -3.5370 1.00000
167 -3.5141 1.00000
168 -3.5030 1.00000
169 -3.5009 1.00000
170 -3.4590 1.00000
171 -3.4514 1.00000
172 -3.4461 1.00000
173 -3.4361 1.00000
174 -3.4147 1.00000
175 -3.4041 1.00000
176 -3.3989 1.00000
177 -3.3846 1.00000
178 -3.3747 1.00000
179 -3.3610 1.00000
180 -3.3602 1.00000
181 -3.3502 1.00000
182 -3.3086 1.00000
183 -3.2893 1.00000
184 -3.2754 1.00000
185 -3.2612 1.00000
186 -3.2453 1.00000
187 -3.2359 1.00000
188 -3.2226 1.00000
189 -3.2194 1.00000
190 -3.2104 1.00000
191 -3.2032 1.00000
192 -3.1962 1.00000
193 -3.1892 1.00000
194 -3.1743 1.00000
195 -3.1654 1.00000
196 -3.1613 1.00000
197 -3.1493 1.00000
198 -3.1123 1.00000
199 -3.0995 1.00000
200 -3.0168 1.00000
201 -3.0031 1.00000
202 -2.9761 1.00000
203 -2.9266 1.00000
204 -2.9160 1.00000
205 -2.9116 1.00000
206 -2.8991 1.00000
207 -2.8949 1.00000
208 -2.8841 1.00000
209 -2.8621 1.00000
210 -2.7990 1.00000
211 -2.7820 1.00000
212 -2.7776 1.00000
213 -2.7723 1.00000
214 -2.7611 1.00000
215 -2.6312 1.00000
216 -2.6193 1.00000
217 -2.6135 1.00000
218 -2.6067 1.00000
219 -2.5859 1.00000
220 -2.5676 1.00000
221 -2.4597 1.00000
222 -2.4509 1.00000
223 -2.4461 1.00000
224 -2.4411 1.00000
225 -2.4344 1.00000
226 -2.4307 1.00000
227 -2.4262 1.00000
228 -2.4221 1.00000
229 -2.4118 1.00000
230 -2.4086 1.00000
231 -2.4010 1.00000
232 -2.3694 1.00000
233 -2.3497 1.00000
234 -2.3386 1.00000
235 -2.3282 1.00000
236 -2.3206 1.00000
237 -2.2438 1.00000
238 -2.2412 1.00000
239 -2.2276 1.00000
240 -2.2199 1.00000
241 -2.2036 1.00000
242 -2.1842 1.00000
243 -2.1648 1.00000
244 -2.1271 1.00000
245 -2.0878 1.00000
246 -2.0538 1.00000
247 -2.0324 1.00000
248 -2.0198 1.00000
249 -1.9885 1.00000
250 -1.9783 1.00000
251 -1.9581 1.00000
252 -1.9538 1.00000
253 -1.8745 1.00000
254 -1.8588 1.00000
255 -1.8503 1.00000
256 -1.8326 1.00000
257 -1.7775 1.00000
258 -1.7683 1.00000
259 -1.6883 1.00000
260 -1.6654 1.00000
261 -1.6608 1.00000
262 -1.6483 1.00000
263 -1.6385 1.00000
264 -1.6274 1.00000
265 -1.6206 1.00000
266 -1.5836 1.00000
267 -1.5749 1.00000
268 -1.4905 1.00000
269 -1.4806 1.00000
270 -1.4633 1.00000
271 -1.4607 1.00000
272 -1.4519 1.00000
273 -1.4393 1.00000
274 -1.4048 1.00000
275 -1.3953 1.00000
276 -1.3793 1.00000
277 -1.3710 1.00000
278 -1.3668 1.00000
279 -1.3625 1.00000
280 -1.3581 1.00000
281 -1.3349 1.00000
282 -1.3240 1.00000
283 -1.3157 1.00000
284 -1.2933 1.00000
285 -1.2699 1.00000
286 -1.2614 1.00000
287 -1.2423 1.00000
288 -1.2110 1.00000
289 -1.1954 1.00000
290 -1.1691 1.00000
291 -1.1629 1.00000
292 -1.1168 1.00000
293 -1.1064 1.00000
294 -1.1048 1.00000
295 -1.1006 1.00000
296 -1.0820 1.00000
297 -1.0506 1.00000
298 -0.9471 1.00000
299 -0.9341 1.00000
300 -0.9095 1.00000
301 -0.8946 1.00000
302 -0.8834 1.00000
303 -0.8766 1.00000
304 -0.8605 1.00000
305 -0.8317 1.00000
306 -0.8144 1.00000
307 -0.7737 1.00000
308 -0.7651 1.00000
309 -0.7473 1.00000
310 -0.7095 1.00000
311 -0.6974 1.00000
312 -0.6941 1.00000
313 -0.6782 1.00000
314 -0.6450 1.00000
315 -0.6283 1.00000
316 -0.6266 1.00000
317 -0.5850 1.00000
318 -0.5785 1.00000
319 -0.5701 1.00000
320 -0.5556 1.00000
321 -0.5181 1.00000
322 -0.5116 1.00000
323 -0.4781 1.00000
324 -0.4697 1.00000
325 -0.4541 1.00000
326 -0.4477 1.00000
327 -0.4434 1.00000
328 -0.4343 1.00001
329 -0.4297 1.00001
330 -0.3991 1.00044
331 -0.3958 1.00060
332 -0.3877 1.00127
333 -0.3837 1.00179
334 -0.3712 1.00478
335 -0.3695 1.00541
336 -0.3228 1.03516
337 -0.2811 0.77546
338 -0.2576 0.39740
339 -0.2506 0.28652
340 -0.2388 0.13112
341 -0.2004 -0.03520
342 -0.1914 -0.02995
343 -0.1868 -0.02591
344 -0.1835 -0.02281
345 -0.1772 -0.01724
346 -0.1713 -0.01265
347 -0.1513 -0.00329
348 -0.1503 -0.00306
349 -0.0279 -0.00000
350 0.0034 -0.00000
351 0.0042 -0.00000
352 0.0418 -0.00000
353 0.0503 -0.00000
354 0.0694 -0.00000
355 0.0776 -0.00000
356 0.0790 -0.00000
357 0.2767 -0.00000
358 0.3897 -0.00000
359 0.4101 -0.00000
360 0.4118 -0.00000
361 0.5129 -0.00000
362 0.5549 -0.00000
363 0.5851 -0.00000
364 0.5930 -0.00000
365 0.6760 -0.00000
366 1.2163 0.00000
367 1.3417 0.00000
368 1.3481 0.00000
369 1.4061 0.00000
370 1.5033 0.00000
371 1.5517 0.00000
372 1.6288 0.00000
373 1.6740 0.00000
374 1.7167 0.00000
375 1.7193 0.00000
376 1.8158 0.00000
377 1.9242 0.00000
378 2.0367 0.00000
379 2.0481 0.00000
380 2.2187 0.00000
381 2.2283 0.00000
382 2.6878 0.00000
383 2.7111 0.00000
384 2.7305 0.00000
385 2.7613 0.00000
386 2.9128 0.00000
387 3.0241 0.00000
388 3.2616 0.00000
389 3.2634 0.00000
390 3.2939 0.00000
391 3.3180 0.00000
392 3.7136 0.00000
393 3.7490 0.00000
394 3.8487 0.00000
395 3.9142 0.00000
396 3.9885 0.00000
397 4.0343 0.00000
398 4.0640 0.00000
399 4.1836 0.00000
400 4.2021 0.00000
401 4.7268 0.00000
402 4.9831 0.00000
403 4.9956 0.00000
404 5.0333 0.00000
405 5.1344 0.00000
406 5.1675 0.00000
407 5.2222 0.00000
408 5.3115 0.00000
409 5.3472 0.00000
410 5.3659 0.00000
411 5.4103 0.00000
412 5.4809 0.00000
413 5.6200 0.00000
414 5.6427 0.00000
415 5.6933 0.00000
416 5.7438 0.00000
417 5.8460 0.00000
418 5.8669 0.00000
419 5.9027 0.00000
420 5.9259 0.00000
421 5.9312 0.00000
422 5.9346 0.00000
423 5.9469 0.00000
424 5.9945 0.00000
425 6.0410 0.00000
426 6.0859 0.00000
427 6.1755 0.00000
428 6.2537 0.00000
429 6.3578 0.00000
430 6.4185 0.00000
431 6.4639 0.00000
432 6.5065 0.00000
433 6.6007 0.00000
434 6.6588 0.00000
435 6.6908 0.00000
436 6.7112 0.00000
437 6.7372 0.00000
438 6.7549 0.00000
439 6.7685 0.00000
440 6.8322 0.00000
441 6.8443 0.00000
442 6.8973 0.00000
443 6.9230 0.00000
444 6.9650 0.00000
445 6.9746 0.00000
446 7.0927 0.00000
447 7.2384 0.00000
448 7.3503 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.9903 1.00000
2 -22.1471 1.00000
3 -21.4684 1.00000
4 -20.5538 1.00000
5 -10.2841 1.00000
6 -9.7506 1.00000
7 -9.6253 1.00000
8 -9.4094 1.00000
9 -8.9458 1.00000
10 -8.3374 1.00000
11 -8.3332 1.00000
12 -8.2757 1.00000
13 -7.6424 1.00000
14 -7.4501 1.00000
15 -7.4430 1.00000
16 -7.3352 1.00000
17 -7.3159 1.00000
18 -7.1445 1.00000
19 -7.1195 1.00000
20 -7.1108 1.00000
21 -7.1061 1.00000
22 -7.0867 1.00000
23 -6.9300 1.00000
24 -6.9265 1.00000
25 -6.8718 1.00000
26 -6.7732 1.00000
27 -6.7665 1.00000
28 -6.7403 1.00000
29 -6.7068 1.00000
30 -6.7024 1.00000
31 -6.6432 1.00000
32 -6.6038 1.00000
33 -6.5704 1.00000
34 -6.5597 1.00000
35 -6.4876 1.00000
36 -6.4835 1.00000
37 -6.4794 1.00000
38 -6.3808 1.00000
39 -6.3690 1.00000
40 -6.3631 1.00000
41 -6.3424 1.00000
42 -6.3370 1.00000
43 -6.2810 1.00000
44 -6.2498 1.00000
45 -6.2346 1.00000
46 -6.2232 1.00000
47 -6.2114 1.00000
48 -6.1820 1.00000
49 -6.1268 1.00000
50 -6.1233 1.00000
51 -6.0631 1.00000
52 -6.0555 1.00000
53 -6.0362 1.00000
54 -6.0303 1.00000
55 -6.0148 1.00000
56 -6.0121 1.00000
57 -5.9995 1.00000
58 -5.9865 1.00000
59 -5.9664 1.00000
60 -5.9641 1.00000
61 -5.9596 1.00000
62 -5.9573 1.00000
63 -5.9525 1.00000
64 -5.9476 1.00000
65 -5.8841 1.00000
66 -5.8758 1.00000
67 -5.8179 1.00000
68 -5.7962 1.00000
69 -5.7679 1.00000
70 -5.7362 1.00000
71 -5.7011 1.00000
72 -5.6706 1.00000
73 -5.6254 1.00000
74 -5.6142 1.00000
75 -5.6131 1.00000
76 -5.5596 1.00000
77 -5.5405 1.00000
78 -5.5342 1.00000
79 -5.4242 1.00000
80 -5.4210 1.00000
81 -5.3123 1.00000
82 -5.3083 1.00000
83 -5.2449 1.00000
84 -5.2397 1.00000
85 -5.2053 1.00000
86 -5.1952 1.00000
87 -5.1896 1.00000
88 -5.0976 1.00000
89 -5.0927 1.00000
90 -5.0764 1.00000
91 -5.0702 1.00000
92 -5.0283 1.00000
93 -5.0203 1.00000
94 -5.0026 1.00000
95 -4.9984 1.00000
96 -4.9830 1.00000
97 -4.9060 1.00000
98 -4.9018 1.00000
99 -4.8574 1.00000
100 -4.8423 1.00000
101 -4.8222 1.00000
102 -4.8004 1.00000
103 -4.7869 1.00000
104 -4.7600 1.00000
105 -4.7583 1.00000
106 -4.7390 1.00000
107 -4.7261 1.00000
108 -4.6667 1.00000
109 -4.6387 1.00000
110 -4.6324 1.00000
111 -4.6071 1.00000
112 -4.5953 1.00000
113 -4.5782 1.00000
114 -4.5536 1.00000
115 -4.5215 1.00000
116 -4.5101 1.00000
117 -4.4711 1.00000
118 -4.3884 1.00000
119 -4.3811 1.00000
120 -4.3679 1.00000
121 -4.3462 1.00000
122 -4.3297 1.00000
123 -4.2752 1.00000
124 -4.2529 1.00000
125 -4.2206 1.00000
126 -4.1848 1.00000
127 -4.1761 1.00000
128 -4.1680 1.00000
129 -4.1546 1.00000
130 -4.1440 1.00000
131 -4.1300 1.00000
132 -4.0755 1.00000
133 -4.0682 1.00000
134 -4.0669 1.00000
135 -4.0638 1.00000
136 -4.0503 1.00000
137 -4.0179 1.00000
138 -4.0079 1.00000
139 -3.9957 1.00000
140 -3.9773 1.00000
141 -3.9608 1.00000
142 -3.9457 1.00000
143 -3.9341 1.00000
144 -3.8965 1.00000
145 -3.8790 1.00000
146 -3.8756 1.00000
147 -3.7866 1.00000
148 -3.7786 1.00000
149 -3.7688 1.00000
150 -3.7617 1.00000
151 -3.7529 1.00000
152 -3.7498 1.00000
153 -3.7304 1.00000
154 -3.6914 1.00000
155 -3.6797 1.00000
156 -3.6638 1.00000
157 -3.6417 1.00000
158 -3.6386 1.00000
159 -3.6102 1.00000
160 -3.6077 1.00000
161 -3.5738 1.00000
162 -3.5679 1.00000
163 -3.5647 1.00000
164 -3.5527 1.00000
165 -3.5491 1.00000
166 -3.5373 1.00000
167 -3.5181 1.00000
168 -3.5132 1.00000
169 -3.5020 1.00000
170 -3.4579 1.00000
171 -3.4515 1.00000
172 -3.4472 1.00000
173 -3.4202 1.00000
174 -3.4152 1.00000
175 -3.4105 1.00000
176 -3.4013 1.00000
177 -3.3855 1.00000
178 -3.3818 1.00000
179 -3.3650 1.00000
180 -3.3580 1.00000
181 -3.3548 1.00000
182 -3.3019 1.00000
183 -3.2926 1.00000
184 -3.2763 1.00000
185 -3.2583 1.00000
186 -3.2535 1.00000
187 -3.2366 1.00000
188 -3.2224 1.00000
189 -3.2200 1.00000
190 -3.2063 1.00000
191 -3.2004 1.00000
192 -3.1947 1.00000
193 -3.1859 1.00000
194 -3.1724 1.00000
195 -3.1695 1.00000
196 -3.1608 1.00000
197 -3.1503 1.00000
198 -3.1125 1.00000
199 -3.0993 1.00000
200 -3.0134 1.00000
201 -2.9977 1.00000
202 -2.9898 1.00000
203 -2.9249 1.00000
204 -2.9156 1.00000
205 -2.9092 1.00000
206 -2.9027 1.00000
207 -2.8890 1.00000
208 -2.8867 1.00000
209 -2.8554 1.00000
210 -2.7977 1.00000
211 -2.7784 1.00000
212 -2.7742 1.00000
213 -2.7688 1.00000
214 -2.7611 1.00000
215 -2.6292 1.00000
216 -2.6216 1.00000
217 -2.6125 1.00000
218 -2.6098 1.00000
219 -2.5950 1.00000
220 -2.5692 1.00000
221 -2.4556 1.00000
222 -2.4544 1.00000
223 -2.4476 1.00000
224 -2.4420 1.00000
225 -2.4348 1.00000
226 -2.4331 1.00000
227 -2.4249 1.00000
228 -2.4230 1.00000
229 -2.4192 1.00000
230 -2.4111 1.00000
231 -2.3955 1.00000
232 -2.3706 1.00000
233 -2.3522 1.00000
234 -2.3354 1.00000
235 -2.3266 1.00000
236 -2.3193 1.00000
237 -2.2416 1.00000
238 -2.2360 1.00000
239 -2.2304 1.00000
240 -2.2274 1.00000
241 -2.2036 1.00000
242 -2.1769 1.00000
243 -2.1600 1.00000
244 -2.1236 1.00000
245 -2.0863 1.00000
246 -2.0569 1.00000
247 -2.0317 1.00000
248 -2.0239 1.00000
249 -1.9869 1.00000
250 -1.9762 1.00000
251 -1.9588 1.00000
252 -1.9518 1.00000
253 -1.8713 1.00000
254 -1.8650 1.00000
255 -1.8516 1.00000
256 -1.8346 1.00000
257 -1.7735 1.00000
258 -1.7702 1.00000
259 -1.6837 1.00000
260 -1.6710 1.00000
261 -1.6622 1.00000
262 -1.6455 1.00000
263 -1.6339 1.00000
264 -1.6260 1.00000
265 -1.6214 1.00000
266 -1.5853 1.00000
267 -1.5759 1.00000
268 -1.4919 1.00000
269 -1.4781 1.00000
270 -1.4621 1.00000
271 -1.4593 1.00000
272 -1.4504 1.00000
273 -1.4422 1.00000
274 -1.4036 1.00000
275 -1.3989 1.00000
276 -1.3818 1.00000
277 -1.3760 1.00000
278 -1.3670 1.00000
279 -1.3616 1.00000
280 -1.3561 1.00000
281 -1.3347 1.00000
282 -1.3256 1.00000
283 -1.3180 1.00000
284 -1.2943 1.00000
285 -1.2705 1.00000
286 -1.2598 1.00000
287 -1.2450 1.00000
288 -1.2125 1.00000
289 -1.1878 1.00000
290 -1.1682 1.00000
291 -1.1641 1.00000
292 -1.1162 1.00000
293 -1.1062 1.00000
294 -1.1045 1.00000
295 -1.0996 1.00000
296 -1.0825 1.00000
297 -1.0550 1.00000
298 -0.9487 1.00000
299 -0.9345 1.00000
300 -0.9068 1.00000
301 -0.8941 1.00000
302 -0.8806 1.00000
303 -0.8779 1.00000
304 -0.8607 1.00000
305 -0.8334 1.00000
306 -0.8108 1.00000
307 -0.7786 1.00000
308 -0.7671 1.00000
309 -0.7467 1.00000
310 -0.7098 1.00000
311 -0.6959 1.00000
312 -0.6945 1.00000
313 -0.6759 1.00000
314 -0.6460 1.00000
315 -0.6282 1.00000
316 -0.6238 1.00000
317 -0.5838 1.00000
318 -0.5774 1.00000
319 -0.5707 1.00000
320 -0.5582 1.00000
321 -0.5161 1.00000
322 -0.5130 1.00000
323 -0.4777 1.00000
324 -0.4752 1.00000
325 -0.4522 1.00000
326 -0.4486 1.00000
327 -0.4418 1.00000
328 -0.4334 1.00001
329 -0.4310 1.00001
330 -0.3982 1.00048
331 -0.3952 1.00064
332 -0.3876 1.00128
333 -0.3858 1.00150
334 -0.3701 1.00520
335 -0.3651 1.00733
336 -0.3197 1.03349
337 -0.2802 0.76280
338 -0.2550 0.35501
339 -0.2486 0.25616
340 -0.2372 0.11309
341 -0.1990 -0.03476
342 -0.1907 -0.02934
343 -0.1869 -0.02600
344 -0.1818 -0.02133
345 -0.1787 -0.01850
346 -0.1751 -0.01551
347 -0.1522 -0.00355
348 -0.1497 -0.00291
349 -0.0294 -0.00000
350 0.0002 -0.00000
351 0.0042 -0.00000
352 0.0403 -0.00000
353 0.0503 -0.00000
354 0.0694 -0.00000
355 0.0773 -0.00000
356 0.0799 -0.00000
357 0.2796 -0.00000
358 0.3898 -0.00000
359 0.4092 -0.00000
360 0.4118 -0.00000
361 0.5116 -0.00000
362 0.5559 -0.00000
363 0.5844 -0.00000
364 0.5957 -0.00000
365 0.6797 -0.00000
366 1.2143 0.00000
367 1.3416 0.00000
368 1.3491 0.00000
369 1.4117 0.00000
370 1.5008 0.00000
371 1.5473 0.00000
372 1.6241 0.00000
373 1.6757 0.00000
374 1.7165 0.00000
375 1.7189 0.00000
376 1.8126 0.00000
377 1.9318 0.00000
378 2.0384 0.00000
379 2.0439 0.00000
380 2.2196 0.00000
381 2.2247 0.00000
382 2.6853 0.00000
383 2.7179 0.00000
384 2.7249 0.00000
385 2.7638 0.00000
386 2.9167 0.00000
387 3.0087 0.00000
388 3.2623 0.00000
389 3.2637 0.00000
390 3.2961 0.00000
391 3.3138 0.00000
392 3.7084 0.00000
393 3.7482 0.00000
394 3.8758 0.00000
395 3.9056 0.00000
396 3.9780 0.00000
397 4.0357 0.00000
398 4.0770 0.00000
399 4.1852 0.00000
400 4.2011 0.00000
401 4.6991 0.00000
402 4.9909 0.00000
403 4.9954 0.00000
404 5.0552 0.00000
405 5.1033 0.00000
406 5.1683 0.00000
407 5.2091 0.00000
408 5.3307 0.00000
409 5.3614 0.00000
410 5.4021 0.00000
411 5.4326 0.00000
412 5.4793 0.00000
413 5.5958 0.00000
414 5.6779 0.00000
415 5.7033 0.00000
416 5.7463 0.00000
417 5.8275 0.00000
418 5.8677 0.00000
419 5.9178 0.00000
420 5.9214 0.00000
421 5.9303 0.00000
422 5.9393 0.00000
423 5.9637 0.00000
424 5.9999 0.00000
425 6.0102 0.00000
426 6.0598 0.00000
427 6.1184 0.00000
428 6.2180 0.00000
429 6.3428 0.00000
430 6.4286 0.00000
431 6.4554 0.00000
432 6.5031 0.00000
433 6.5768 0.00000
434 6.6511 0.00000
435 6.6812 0.00000
436 6.7017 0.00000
437 6.7295 0.00000
438 6.7594 0.00000
439 6.7937 0.00000
440 6.8325 0.00000
441 6.8865 0.00000
442 6.9098 0.00000
443 6.9752 0.00000
444 7.0658 0.00000
445 7.1480 0.00000
446 7.1719 0.00000
447 7.2870 0.00000
448 7.6942 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -22.9902 1.00000
2 -22.1471 1.00000
3 -21.4684 1.00000
4 -20.5538 1.00000
5 -10.2841 1.00000
6 -9.7509 1.00000
7 -9.6254 1.00000
8 -9.4095 1.00000
9 -8.9459 1.00000
10 -8.3354 1.00000
11 -8.3340 1.00000
12 -8.2759 1.00000
13 -7.6442 1.00000
14 -7.4466 1.00000
15 -7.4443 1.00000
16 -7.3409 1.00000
17 -7.3037 1.00000
18 -7.1419 1.00000
19 -7.1194 1.00000
20 -7.1141 1.00000
21 -7.1070 1.00000
22 -7.0942 1.00000
23 -6.9331 1.00000
24 -6.9250 1.00000
25 -6.8721 1.00000
26 -6.7711 1.00000
27 -6.7685 1.00000
28 -6.7402 1.00000
29 -6.7070 1.00000
30 -6.7019 1.00000
31 -6.6426 1.00000
32 -6.6044 1.00000
33 -6.5797 1.00000
34 -6.5530 1.00000
35 -6.4860 1.00000
36 -6.4817 1.00000
37 -6.4734 1.00000
38 -6.3772 1.00000
39 -6.3691 1.00000
40 -6.3654 1.00000
41 -6.3437 1.00000
42 -6.3414 1.00000
43 -6.2810 1.00000
44 -6.2475 1.00000
45 -6.2352 1.00000
46 -6.2219 1.00000
47 -6.2111 1.00000
48 -6.1798 1.00000
49 -6.1303 1.00000
50 -6.1257 1.00000
51 -6.0551 1.00000
52 -6.0522 1.00000
53 -6.0389 1.00000
54 -6.0297 1.00000
55 -6.0148 1.00000
56 -6.0133 1.00000
57 -5.9906 1.00000
58 -5.9869 1.00000
59 -5.9769 1.00000
60 -5.9660 1.00000
61 -5.9634 1.00000
62 -5.9553 1.00000
63 -5.9501 1.00000
64 -5.9474 1.00000
65 -5.8818 1.00000
66 -5.8786 1.00000
67 -5.8159 1.00000
68 -5.7952 1.00000
69 -5.7712 1.00000
70 -5.7388 1.00000
71 -5.7034 1.00000
72 -5.6655 1.00000
73 -5.6248 1.00000
74 -5.6166 1.00000
75 -5.6133 1.00000
76 -5.5559 1.00000
77 -5.5417 1.00000
78 -5.5359 1.00000
79 -5.4215 1.00000
80 -5.4194 1.00000
81 -5.3121 1.00000
82 -5.3063 1.00000
83 -5.2512 1.00000
84 -5.2454 1.00000
85 -5.2088 1.00000
86 -5.1959 1.00000
87 -5.1834 1.00000
88 -5.1005 1.00000
89 -5.0928 1.00000
90 -5.0783 1.00000
91 -5.0715 1.00000
92 -5.0321 1.00000
93 -5.0206 1.00000
94 -5.0069 1.00000
95 -4.9991 1.00000
96 -4.9649 1.00000
97 -4.9211 1.00000
98 -4.9013 1.00000
99 -4.8666 1.00000
100 -4.8417 1.00000
101 -4.8014 1.00000
102 -4.7915 1.00000
103 -4.7850 1.00000
104 -4.7605 1.00000
105 -4.7560 1.00000
106 -4.7323 1.00000
107 -4.7206 1.00000
108 -4.6817 1.00000
109 -4.6419 1.00000
110 -4.6299 1.00000
111 -4.6083 1.00000
112 -4.6043 1.00000
113 -4.5769 1.00000
114 -4.5566 1.00000
115 -4.5221 1.00000
116 -4.5053 1.00000
117 -4.4629 1.00000
118 -4.3919 1.00000
119 -4.3828 1.00000
120 -4.3767 1.00000
121 -4.3447 1.00000
122 -4.3291 1.00000
123 -4.2710 1.00000
124 -4.2525 1.00000
125 -4.2124 1.00000
126 -4.1851 1.00000
127 -4.1738 1.00000
128 -4.1709 1.00000
129 -4.1587 1.00000
130 -4.1427 1.00000
131 -4.1304 1.00000
132 -4.0779 1.00000
133 -4.0694 1.00000
134 -4.0671 1.00000
135 -4.0577 1.00000
136 -4.0463 1.00000
137 -4.0108 1.00000
138 -4.0034 1.00000
139 -4.0007 1.00000
140 -3.9751 1.00000
141 -3.9653 1.00000
142 -3.9470 1.00000
143 -3.9416 1.00000
144 -3.9067 1.00000
145 -3.8947 1.00000
146 -3.8690 1.00000
147 -3.7889 1.00000
148 -3.7757 1.00000
149 -3.7717 1.00000
150 -3.7605 1.00000
151 -3.7503 1.00000
152 -3.7468 1.00000
153 -3.7302 1.00000
154 -3.6857 1.00000
155 -3.6793 1.00000
156 -3.6612 1.00000
157 -3.6442 1.00000
158 -3.6407 1.00000
159 -3.6145 1.00000
160 -3.6028 1.00000
161 -3.5762 1.00000
162 -3.5697 1.00000
163 -3.5645 1.00000
164 -3.5531 1.00000
165 -3.5488 1.00000
166 -3.5407 1.00000
167 -3.5222 1.00000
168 -3.5101 1.00000
169 -3.5018 1.00000
170 -3.4668 1.00000
171 -3.4529 1.00000
172 -3.4467 1.00000
173 -3.4209 1.00000
174 -3.4119 1.00000
175 -3.4079 1.00000
176 -3.3985 1.00000
177 -3.3892 1.00000
178 -3.3808 1.00000
179 -3.3643 1.00000
180 -3.3573 1.00000
181 -3.3531 1.00000
182 -3.3039 1.00000
183 -3.2954 1.00000
184 -3.2765 1.00000
185 -3.2559 1.00000
186 -3.2456 1.00000
187 -3.2361 1.00000
188 -3.2229 1.00000
189 -3.2164 1.00000
190 -3.2097 1.00000
191 -3.2049 1.00000
192 -3.1907 1.00000
193 -3.1835 1.00000
194 -3.1691 1.00000
195 -3.1628 1.00000
196 -3.1576 1.00000
197 -3.1481 1.00000
198 -3.1243 1.00000
199 -3.0998 1.00000
200 -3.0056 1.00000
201 -3.0031 1.00000
202 -2.9841 1.00000
203 -2.9236 1.00000
204 -2.9167 1.00000
205 -2.9131 1.00000
206 -2.9021 1.00000
207 -2.8899 1.00000
208 -2.8824 1.00000
209 -2.8674 1.00000
210 -2.7995 1.00000
211 -2.7808 1.00000
212 -2.7770 1.00000
213 -2.7746 1.00000
214 -2.7588 1.00000
215 -2.6298 1.00000
216 -2.6233 1.00000
217 -2.6132 1.00000
218 -2.6081 1.00000
219 -2.5971 1.00000
220 -2.5588 1.00000
221 -2.4602 1.00000
222 -2.4531 1.00000
223 -2.4443 1.00000
224 -2.4383 1.00000
225 -2.4340 1.00000
226 -2.4306 1.00000
227 -2.4278 1.00000
228 -2.4230 1.00000
229 -2.4181 1.00000
230 -2.4120 1.00000
231 -2.3887 1.00000
232 -2.3698 1.00000
233 -2.3496 1.00000
234 -2.3379 1.00000
235 -2.3259 1.00000
236 -2.3196 1.00000
237 -2.2446 1.00000
238 -2.2396 1.00000
239 -2.2274 1.00000
240 -2.2253 1.00000
241 -2.2004 1.00000
242 -2.1728 1.00000
243 -2.1614 1.00000
244 -2.1368 1.00000
245 -2.0785 1.00000
246 -2.0554 1.00000
247 -2.0299 1.00000
248 -2.0240 1.00000
249 -1.9834 1.00000
250 -1.9733 1.00000
251 -1.9643 1.00000
252 -1.9573 1.00000
253 -1.8713 1.00000
254 -1.8637 1.00000
255 -1.8468 1.00000
256 -1.8403 1.00000
257 -1.7743 1.00000
258 -1.7672 1.00000
259 -1.6890 1.00000
260 -1.6689 1.00000
261 -1.6638 1.00000
262 -1.6438 1.00000
263 -1.6377 1.00000
264 -1.6237 1.00000
265 -1.6203 1.00000
266 -1.5851 1.00000
267 -1.5758 1.00000
268 -1.4888 1.00000
269 -1.4815 1.00000
270 -1.4662 1.00000
271 -1.4588 1.00000
272 -1.4534 1.00000
273 -1.4418 1.00000
274 -1.4013 1.00000
275 -1.3955 1.00000
276 -1.3808 1.00000
277 -1.3691 1.00000
278 -1.3647 1.00000
279 -1.3615 1.00000
280 -1.3558 1.00000
281 -1.3326 1.00000
282 -1.3260 1.00000
283 -1.3199 1.00000
284 -1.2930 1.00000
285 -1.2702 1.00000
286 -1.2592 1.00000
287 -1.2445 1.00000
288 -1.2143 1.00000
289 -1.1998 1.00000
290 -1.1677 1.00000
291 -1.1648 1.00000
292 -1.1153 1.00000
293 -1.1067 1.00000
294 -1.1014 1.00000
295 -1.0992 1.00000
296 -1.0816 1.00000
297 -1.0535 1.00000
298 -0.9464 1.00000
299 -0.9347 1.00000
300 -0.9181 1.00000
301 -0.8921 1.00000
302 -0.8822 1.00000
303 -0.8781 1.00000
304 -0.8463 1.00000
305 -0.8321 1.00000
306 -0.8166 1.00000
307 -0.7754 1.00000
308 -0.7656 1.00000
309 -0.7463 1.00000
310 -0.7074 1.00000
311 -0.6960 1.00000
312 -0.6937 1.00000
313 -0.6798 1.00000
314 -0.6460 1.00000
315 -0.6296 1.00000
316 -0.6286 1.00000
317 -0.5815 1.00000
318 -0.5776 1.00000
319 -0.5729 1.00000
320 -0.5584 1.00000
321 -0.5168 1.00000
322 -0.5129 1.00000
323 -0.4800 1.00000
324 -0.4704 1.00000
325 -0.4576 1.00000
326 -0.4501 1.00000
327 -0.4431 1.00000
328 -0.4323 1.00001
329 -0.4279 1.00002
330 -0.3969 1.00054
331 -0.3957 1.00061
332 -0.3865 1.00142
333 -0.3851 1.00160
334 -0.3724 1.00438
335 -0.3649 1.00742
336 -0.3271 1.03518
337 -0.2790 0.74566
338 -0.2558 0.36790
339 -0.2476 0.24166
340 -0.2382 0.12461
341 -0.1982 -0.03446
342 -0.1901 -0.02882
343 -0.1829 -0.02229
344 -0.1815 -0.02102
345 -0.1759 -0.01619
346 -0.1710 -0.01239
347 -0.1525 -0.00362
348 -0.1488 -0.00271
349 -0.0180 -0.00000
350 0.0043 -0.00000
351 0.0072 -0.00000
352 0.0356 -0.00000
353 0.0472 -0.00000
354 0.0645 -0.00000
355 0.0770 -0.00000
356 0.0787 -0.00000
357 0.2731 -0.00000
358 0.3946 -0.00000
359 0.4106 -0.00000
360 0.4113 -0.00000
361 0.5160 -0.00000
362 0.5465 -0.00000
363 0.5862 -0.00000
364 0.5928 -0.00000
365 0.6713 -0.00000
366 1.2179 0.00000
367 1.3443 0.00000
368 1.3482 0.00000
369 1.4026 0.00000
370 1.4823 0.00000
371 1.5576 0.00000
372 1.6387 0.00000
373 1.6776 0.00000
374 1.7151 0.00000
375 1.7191 0.00000
376 1.8325 0.00000
377 1.9142 0.00000
378 2.0355 0.00000
379 2.0430 0.00000
380 2.2179 0.00000
381 2.2245 0.00000
382 2.6925 0.00000
383 2.7112 0.00000
384 2.7284 0.00000
385 2.7559 0.00000
386 2.8993 0.00000
387 3.0402 0.00000
388 3.2617 0.00000
389 3.2654 0.00000
390 3.2850 0.00000
391 3.3175 0.00000
392 3.7186 0.00000
393 3.7620 0.00000
394 3.8493 0.00000
395 3.8917 0.00000
396 3.9989 0.00000
397 4.0319 0.00000
398 4.0549 0.00000
399 4.1859 0.00000
400 4.2098 0.00000
401 4.7087 0.00000
402 4.9770 0.00000
403 4.9957 0.00000
404 5.0235 0.00000
405 5.1263 0.00000
406 5.1944 0.00000
407 5.2344 0.00000
408 5.3333 0.00000
409 5.3614 0.00000
410 5.3885 0.00000
411 5.4313 0.00000
412 5.4768 0.00000
413 5.5820 0.00000
414 5.6573 0.00000
415 5.7173 0.00000
416 5.7535 0.00000
417 5.8365 0.00000
418 5.8731 0.00000
419 5.8823 0.00000
420 5.9143 0.00000
421 5.9322 0.00000
422 5.9455 0.00000
423 5.9517 0.00000
424 5.9663 0.00000
425 5.9996 0.00000
426 6.0611 0.00000
427 6.1454 0.00000
428 6.2209 0.00000
429 6.3216 0.00000
430 6.4165 0.00000
431 6.4447 0.00000
432 6.5669 0.00000
433 6.6028 0.00000
434 6.6433 0.00000
435 6.6765 0.00000
436 6.6899 0.00000
437 6.7304 0.00000
438 6.7443 0.00000
439 6.7893 0.00000
440 6.8329 0.00000
441 6.8675 0.00000
442 6.8947 0.00000
443 6.9263 0.00000
444 6.9957 0.00000
445 7.0975 0.00000
446 7.1524 0.00000
447 7.2573 0.00000
448 7.3308 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.9903 1.00000
2 -22.1472 1.00000
3 -21.4684 1.00000
4 -20.5538 1.00000
5 -10.2841 1.00000
6 -9.7506 1.00000
7 -9.4105 1.00000
8 -9.1666 1.00000
9 -9.1594 1.00000
10 -9.1553 1.00000
11 -7.8484 1.00000
12 -7.8274 1.00000
13 -7.8217 1.00000
14 -7.4689 1.00000
15 -7.4646 1.00000
16 -7.4555 1.00000
17 -7.3052 1.00000
18 -7.0024 1.00000
19 -6.9926 1.00000
20 -6.9872 1.00000
21 -6.9849 1.00000
22 -6.9830 1.00000
23 -6.9733 1.00000
24 -6.7123 1.00000
25 -6.7056 1.00000
26 -6.7003 1.00000
27 -6.6969 1.00000
28 -6.6924 1.00000
29 -6.6913 1.00000
30 -6.6653 1.00000
31 -6.6296 1.00000
32 -6.6251 1.00000
33 -6.6221 1.00000
34 -6.6205 1.00000
35 -6.6121 1.00000
36 -6.5920 1.00000
37 -6.4882 1.00000
38 -6.4841 1.00000
39 -6.4789 1.00000
40 -6.4746 1.00000
41 -6.4688 1.00000
42 -6.4511 1.00000
43 -6.4260 1.00000
44 -6.4218 1.00000
45 -6.4141 1.00000
46 -6.2810 1.00000
47 -6.2326 1.00000
48 -6.1824 1.00000
49 -6.1800 1.00000
50 -6.1773 1.00000
51 -6.1745 1.00000
52 -6.1728 1.00000
53 -6.1664 1.00000
54 -6.0608 1.00000
55 -6.0524 1.00000
56 -6.0453 1.00000
57 -6.0176 1.00000
58 -5.9910 1.00000
59 -5.9878 1.00000
60 -5.9846 1.00000
61 -5.9842 1.00000
62 -5.9815 1.00000
63 -5.7701 1.00000
64 -5.7014 1.00000
65 -5.6965 1.00000
66 -5.6888 1.00000
67 -5.6847 1.00000
68 -5.6828 1.00000
69 -5.6801 1.00000
70 -5.6783 1.00000
71 -5.6738 1.00000
72 -5.6532 1.00000
73 -5.6388 1.00000
74 -5.6343 1.00000
75 -5.5873 1.00000
76 -5.5515 1.00000
77 -5.5495 1.00000
78 -5.5415 1.00000
79 -5.5303 1.00000
80 -5.5260 1.00000
81 -5.5206 1.00000
82 -5.4241 1.00000
83 -5.4180 1.00000
84 -5.3999 1.00000
85 -5.2084 1.00000
86 -5.1933 1.00000
87 -5.1854 1.00000
88 -5.1016 1.00000
89 -5.0717 1.00000
90 -5.0696 1.00000
91 -5.0667 1.00000
92 -5.0634 1.00000
93 -5.0594 1.00000
94 -5.0501 1.00000
95 -5.0433 1.00000
96 -5.0407 1.00000
97 -5.0367 1.00000
98 -5.0216 1.00000
99 -4.9223 1.00000
100 -4.9142 1.00000
101 -4.9129 1.00000
102 -4.8194 1.00000
103 -4.7908 1.00000
104 -4.7303 1.00000
105 -4.7250 1.00000
106 -4.7187 1.00000
107 -4.7064 1.00000
108 -4.7012 1.00000
109 -4.6975 1.00000
110 -4.6515 1.00000
111 -4.5623 1.00000
112 -4.5598 1.00000
113 -4.5401 1.00000
114 -4.4469 1.00000
115 -4.4438 1.00000
116 -4.4148 1.00000
117 -4.3489 1.00000
118 -4.3439 1.00000
119 -4.3391 1.00000
120 -4.3354 1.00000
121 -4.3323 1.00000
122 -4.3311 1.00000
123 -4.3285 1.00000
124 -4.3252 1.00000
125 -4.3196 1.00000
126 -4.3171 1.00000
127 -4.3144 1.00000
128 -4.2868 1.00000
129 -4.2008 1.00000
130 -4.0641 1.00000
131 -4.0416 1.00000
132 -4.0359 1.00000
133 -4.0154 1.00000
134 -4.0125 1.00000
135 -4.0051 1.00000
136 -4.0016 1.00000
137 -3.9870 1.00000
138 -3.9722 1.00000
139 -3.9524 1.00000
140 -3.9425 1.00000
141 -3.8679 1.00000
142 -3.8638 1.00000
143 -3.8601 1.00000
144 -3.8561 1.00000
145 -3.8487 1.00000
146 -3.8472 1.00000
147 -3.7716 1.00000
148 -3.7667 1.00000
149 -3.7623 1.00000
150 -3.7586 1.00000
151 -3.7570 1.00000
152 -3.7543 1.00000
153 -3.7495 1.00000
154 -3.7297 1.00000
155 -3.7262 1.00000
156 -3.6969 1.00000
157 -3.6925 1.00000
158 -3.6813 1.00000
159 -3.6781 1.00000
160 -3.6648 1.00000
161 -3.6558 1.00000
162 -3.6205 1.00000
163 -3.6113 1.00000
164 -3.5968 1.00000
165 -3.5502 1.00000
166 -3.5457 1.00000
167 -3.5072 1.00000
168 -3.4812 1.00000
169 -3.4757 1.00000
170 -3.4711 1.00000
171 -3.4682 1.00000
172 -3.4625 1.00000
173 -3.4599 1.00000
174 -3.4548 1.00000
175 -3.4524 1.00000
176 -3.4434 1.00000
177 -3.4323 1.00000
178 -3.4280 1.00000
179 -3.4189 1.00000
180 -3.4053 1.00000
181 -3.3776 1.00000
182 -3.3759 1.00000
183 -3.3694 1.00000
184 -3.3297 1.00000
185 -3.3237 1.00000
186 -3.3127 1.00000
187 -3.2963 1.00000
188 -3.2927 1.00000
189 -3.2792 1.00000
190 -3.2418 1.00000
191 -3.2291 1.00000
192 -3.1657 1.00000
193 -3.1576 1.00000
194 -3.1454 1.00000
195 -3.1396 1.00000
196 -3.1299 1.00000
197 -3.0368 1.00000
198 -3.0335 1.00000
199 -3.0287 1.00000
200 -3.0270 1.00000
201 -3.0193 1.00000
202 -2.9987 1.00000
203 -2.9635 1.00000
204 -2.9571 1.00000
205 -2.9272 1.00000
206 -2.9114 1.00000
207 -2.8802 1.00000
208 -2.8555 1.00000
209 -2.8490 1.00000
210 -2.7602 1.00000
211 -2.7377 1.00000
212 -2.7320 1.00000
213 -2.4847 1.00000
214 -2.4737 1.00000
215 -2.4679 1.00000
216 -2.4124 1.00000
217 -2.4056 1.00000
218 -2.3993 1.00000
219 -2.3948 1.00000
220 -2.3904 1.00000
221 -2.3849 1.00000
222 -2.3646 1.00000
223 -2.3539 1.00000
224 -2.3480 1.00000
225 -2.3134 1.00000
226 -2.3070 1.00000
227 -2.2938 1.00000
228 -2.2768 1.00000
229 -2.2670 1.00000
230 -2.2535 1.00000
231 -2.2444 1.00000
232 -2.2395 1.00000
233 -2.2342 1.00000
234 -2.2240 1.00000
235 -2.2196 1.00000
236 -2.2033 1.00000
237 -2.1974 1.00000
238 -2.1821 1.00000
239 -2.1266 1.00000
240 -2.1179 1.00000
241 -2.1115 1.00000
242 -2.1081 1.00000
243 -2.1040 1.00000
244 -2.0975 1.00000
245 -2.0823 1.00000
246 -2.0666 1.00000
247 -2.0006 1.00000
248 -1.9837 1.00000
249 -1.9754 1.00000
250 -1.9707 1.00000
251 -1.9669 1.00000
252 -1.9614 1.00000
253 -1.9445 1.00000
254 -1.9388 1.00000
255 -1.9193 1.00000
256 -1.9181 1.00000
257 -1.9113 1.00000
258 -1.8908 1.00000
259 -1.8692 1.00000
260 -1.8637 1.00000
261 -1.8593 1.00000
262 -1.6465 1.00000
263 -1.6262 1.00000
264 -1.6045 1.00000
265 -1.5274 1.00000
266 -1.5213 1.00000
267 -1.5173 1.00000
268 -1.4742 1.00000
269 -1.4657 1.00000
270 -1.4612 1.00000
271 -1.4580 1.00000
272 -1.4545 1.00000
273 -1.4328 1.00000
274 -1.3662 1.00000
275 -1.3615 1.00000
276 -1.3426 1.00000
277 -1.2623 1.00000
278 -1.2529 1.00000
279 -1.2488 1.00000
280 -1.2430 1.00000
281 -1.2396 1.00000
282 -1.2349 1.00000
283 -1.2269 1.00000
284 -1.2183 1.00000
285 -1.1968 1.00000
286 -1.1394 1.00000
287 -1.1185 1.00000
288 -1.1058 1.00000
289 -1.0945 1.00000
290 -1.0918 1.00000
291 -1.0855 1.00000
292 -1.0800 1.00000
293 -1.0755 1.00000
294 -1.0711 1.00000
295 -1.0688 1.00000
296 -1.0638 1.00000
297 -1.0461 1.00000
298 -1.0384 1.00000
299 -1.0353 1.00000
300 -1.0274 1.00000
301 -0.9872 1.00000
302 -0.9702 1.00000
303 -0.9414 1.00000
304 -0.8722 1.00000
305 -0.8017 1.00000
306 -0.7933 1.00000
307 -0.7846 1.00000
308 -0.7756 1.00000
309 -0.7715 1.00000
310 -0.7314 1.00000
311 -0.6815 1.00000
312 -0.6756 1.00000
313 -0.6666 1.00000
314 -0.6087 1.00000
315 -0.5995 1.00000
316 -0.5952 1.00000
317 -0.5927 1.00000
318 -0.5851 1.00000
319 -0.5721 1.00000
320 -0.5649 1.00000
321 -0.5600 1.00000
322 -0.5402 1.00000
323 -0.5058 1.00000
324 -0.4985 1.00000
325 -0.4957 1.00000
326 -0.4911 1.00000
327 -0.4847 1.00000
328 -0.4718 1.00000
329 -0.4595 1.00000
330 -0.4532 1.00000
331 -0.4450 1.00000
332 -0.4395 1.00000
333 -0.4367 1.00001
334 -0.4336 1.00001
335 -0.4306 1.00001
336 -0.4266 1.00002
337 -0.4216 1.00004
338 -0.4173 1.00006
339 -0.4153 1.00008
340 -0.3956 1.00061
341 -0.3924 1.00083
342 -0.3799 1.00245
343 -0.2810 0.77408
344 -0.1564 -0.00484
345 -0.1525 -0.00363
346 -0.1461 -0.00218
347 -0.1421 -0.00155
348 -0.1394 -0.00123
349 -0.1211 -0.00021
350 -0.0976 -0.00001
351 -0.0937 -0.00001
352 -0.0701 -0.00000
353 0.1777 -0.00000
354 0.1816 -0.00000
355 0.1942 -0.00000
356 0.1986 -0.00000
357 0.1997 -0.00000
358 0.2060 -0.00000
359 0.4037 -0.00000
360 0.4136 -0.00000
361 0.4196 -0.00000
362 0.4256 -0.00000
363 0.4294 -0.00000
364 0.4304 -0.00000
365 0.5278 -0.00000
366 0.5537 -0.00000
367 0.6041 -0.00000
368 0.9387 -0.00000
369 0.9512 -0.00000
370 1.0615 -0.00000
371 1.4222 0.00000
372 1.4442 0.00000
373 1.4623 0.00000
374 1.4705 0.00000
375 1.4737 0.00000
376 1.5876 0.00000
377 1.6346 0.00000
378 2.4596 0.00000
379 2.4973 0.00000
380 2.5434 0.00000
381 2.6190 0.00000
382 2.6529 0.00000
383 2.7756 0.00000
384 3.0325 0.00000
385 3.0371 0.00000
386 3.0386 0.00000
387 3.5020 0.00000
388 3.5091 0.00000
389 3.5157 0.00000
390 3.7025 0.00000
391 3.7257 0.00000
392 3.7401 0.00000
393 3.7615 0.00000
394 3.7704 0.00000
395 3.8883 0.00000
396 3.9670 0.00000
397 3.9769 0.00000
398 3.9874 0.00000
399 4.3778 0.00000
400 4.3841 0.00000
401 4.3908 0.00000
402 4.6355 0.00000
403 4.6806 0.00000
404 4.6870 0.00000
405 4.7812 0.00000
406 4.9147 0.00000
407 5.0427 0.00000
408 5.2044 0.00000
409 5.3147 0.00000
410 5.3444 0.00000
411 5.4596 0.00000
412 5.5439 0.00000
413 5.6782 0.00000
414 5.6957 0.00000
415 5.7408 0.00000
416 5.7779 0.00000
417 5.8253 0.00000
418 5.8494 0.00000
419 5.9178 0.00000
420 5.9549 0.00000
421 5.9947 0.00000
422 6.0214 0.00000
423 6.1195 0.00000
424 6.1794 0.00000
425 6.2227 0.00000
426 6.2814 0.00000
427 6.3222 0.00000
428 6.3645 0.00000
429 6.3942 0.00000
430 6.4111 0.00000
431 6.4341 0.00000
432 6.4966 0.00000
433 6.5374 0.00000
434 6.5604 0.00000
435 6.5729 0.00000
436 6.5851 0.00000
437 6.6572 0.00000
438 6.7336 0.00000
439 6.8445 0.00000
440 6.9163 0.00000
441 6.9278 0.00000
442 7.0288 0.00000
443 7.4088 0.00000
444 7.4849 0.00000
445 7.6585 0.00000
446 7.6809 0.00000
447 7.9004 0.00000
448 7.9071 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
-6.715 0.000 -0.001 -0.012 0.000 -6.811 0.000 -0.001
0.000 -6.599 -0.000 0.001 -0.012 0.000 -6.698 -0.000
-0.001 -0.000 -6.590 -0.000 0.001 -0.001 -0.000 -6.690
-0.012 0.001 -0.000 -6.600 0.000 -0.012 0.001 -0.000
0.000 -0.012 0.001 0.000 -6.715 0.000 -0.011 0.001
-6.811 0.000 -0.001 -0.012 0.000 -6.891 0.000 -0.001
0.000 -6.698 -0.000 0.001 -0.011 0.000 -6.782 -0.000
-0.001 -0.000 -6.690 -0.000 0.001 -0.001 -0.000 -6.774
-0.012 0.001 -0.000 -6.700 0.000 -0.011 0.001 -0.000
0.000 -0.011 0.001 0.000 -6.811 0.000 -0.011 0.001
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.035
-0.000 0.000 -0.053 -0.000 0.000 -0.000 0.000 -0.052
-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 -0.005
0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000
-0.000 0.000 -0.000 0.000 0.001 -0.000 0.001 -0.000
0.000 -0.000 -0.005 -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
-6.715 0.000 -0.001 -0.012 0.000 -6.811 0.000 -0.001
0.000 -6.599 -0.000 0.001 -0.012 0.000 -6.698 -0.000
-0.001 -0.000 -6.590 -0.000 0.001 -0.001 -0.000 -6.690
-0.012 0.001 -0.000 -6.600 0.000 -0.012 0.001 -0.000
0.000 -0.012 0.001 0.000 -6.715 0.000 -0.011 0.001
-6.811 0.000 -0.001 -0.012 0.000 -6.891 0.000 -0.001
0.000 -6.698 -0.000 0.001 -0.011 0.000 -6.782 -0.000
-0.001 -0.000 -6.690 -0.000 0.001 -0.001 -0.000 -6.774
-0.012 0.001 -0.000 -6.700 0.000 -0.011 0.001 -0.000
0.000 -0.011 0.001 0.000 -6.811 0.000 -0.011 0.001
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.035
-0.000 0.000 -0.053 -0.000 0.000 -0.000 0.000 -0.052
-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 -0.005
0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000
-0.000 0.000 -0.000 0.000 0.001 -0.000 0.001 -0.000
0.000 -0.000 -0.005 -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
3.176 0.003 -0.005 -0.239 0.002 -2.139 -0.003 0.003 0.054 -0.002 0.003 -0.001 0.000 0.000 -0.051 -0.000
0.003 4.038 -0.007 0.009 -0.237 -0.003 -2.241 0.004 -0.006 0.060 -0.000 0.000 -0.271 0.000 0.001 0.016
-0.005 -0.007 4.381 -0.003 0.001 0.003 0.004 -2.799 0.002 0.000 0.847 -0.138 0.000 -0.335 0.000 -0.000
-0.239 0.009 -0.003 4.017 0.008 0.063 -0.006 0.002 -2.229 -0.006 -0.003 -0.000 0.000 0.000 -0.272 -0.000
0.002 -0.237 0.001 0.008 3.177 -0.002 0.052 -0.000 -0.006 -2.141 -0.003 0.001 -0.050 -0.001 0.001 0.003
-2.139 -0.003 0.003 0.063 -0.002 2.735 0.003 -0.002 0.070 0.001 -0.001 -0.000 -0.000 -0.001 0.051 0.000
-0.003 -2.241 0.004 -0.006 0.052 0.003 2.273 -0.002 0.004 0.073 -0.000 0.000 0.257 0.000 -0.001 -0.018
0.003 0.004 -2.799 0.002 -0.000 -0.002 -0.002 2.994 -0.001 -0.001 -0.734 0.096 -0.000 0.388 0.000 0.000
0.054 -0.006 0.002 -2.229 -0.006 0.070 0.004 -0.001 2.267 0.005 0.003 -0.000 -0.001 -0.000 0.258 0.000
-0.002 0.060 0.000 -0.006 -2.141 0.001 0.073 -0.001 0.005 2.738 0.002 -0.000 0.049 0.001 -0.001 -0.003
0.003 -0.000 0.847 -0.003 -0.003 -0.001 -0.000 -0.734 0.003 0.002 2.327 -0.473 0.001 0.192 -0.000 -0.000
-0.001 0.000 -0.138 -0.000 0.001 -0.000 0.000 0.096 -0.000 -0.000 -0.473 0.119 -0.000 -0.069 0.000 0.000
0.000 -0.271 0.000 0.000 -0.050 -0.000 0.257 -0.000 -0.001 0.049 0.001 -0.000 0.281 0.000 -0.000 -0.014
0.000 0.000 -0.335 0.000 -0.001 -0.001 0.000 0.388 -0.000 0.001 0.192 -0.069 0.000 0.156 0.000 0.000
-0.051 0.001 0.000 -0.272 0.001 0.051 -0.001 0.000 0.258 -0.001 -0.000 0.000 -0.000 0.000 0.281 0.000
-0.000 0.016 -0.000 -0.000 0.003 0.000 -0.018 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 -0.021 0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000
0.003 -0.000 0.000 0.016 -0.000 -0.003 0.000 -0.000 -0.018 0.000 -0.000 -0.000 0.000 -0.000 -0.015 -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) -37.64730
E6 (eV) : -19.8956
E8 (eV) : -17.7517
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65220 1353.65220 1353.65220
Ewald 385718.07221384948.42681************ -252.97303 225.41644 157.27754
Hartree395879.65491395264.85677************ -120.51294 162.68153 178.30608
E(xc) -2990.56446 -2991.16075 -3010.33697 -0.53231 0.23074 -0.18307
Local ************************799655.86851 347.74358 -382.92700 -342.19166
n-local 308.38972 308.32099 244.02792 -0.43789 -0.04369 -0.54278
augment 3336.13436 3336.55731 3450.94163 1.11939 -0.62453 0.27829
Kinetic 9850.10974 9855.16946 10176.92444 25.86676 -5.25359 7.74582
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62221 -39.55683 -26.57548 0.00446 -0.01624 -0.03562
-------------------------------------------------------------------------------------
Total -66.63671 -66.57118 1.32550 0.27803 -0.53634 0.65459
in kB -34.52162 -34.48767 0.68668 0.14404 -0.27785 0.33912
external pressure = -22.77 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
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.952E+00 0.457E+00 0.287E+04 0.954E+00 -.439E+00 -.286E+04 -.368E-02 -.154E-01 -.106E+01 -.178E-03 -.103E-02 -.127E-02
-.145E+00 -.109E+01 0.287E+04 0.148E+00 0.109E+01 -.287E+04 -.103E-02 -.518E-02 -.106E+01 -.640E-03 0.338E-03 -.112E-02
-.428E+00 -.243E+00 0.287E+04 0.425E+00 0.253E+00 -.287E+04 0.634E-02 -.737E-02 -.108E+01 -.117E-02 -.853E-03 -.132E-02
-.470E+00 -.132E+01 0.287E+04 0.459E+00 0.132E+01 -.287E+04 0.108E-01 -.215E-02 -.113E+01 -.640E-03 -.599E-03 -.785E-03
-.907E+00 0.332E+00 0.286E+04 0.899E+00 -.353E+00 -.286E+04 0.397E-02 0.193E-01 -.108E+01 0.515E-03 -.162E-05 -.670E-03
-.202E+01 -.966E+00 0.286E+04 0.194E+01 0.929E+00 -.286E+04 0.708E-01 0.354E-01 -.111E+01 -.292E-03 0.128E-04 -.600E-03
-.130E+01 0.167E+00 0.287E+04 0.130E+01 -.182E+00 -.287E+04 0.337E-02 0.121E-01 -.112E+01 -.712E-03 -.183E-03 -.998E-03
-.871E-01 -.781E+00 0.286E+04 0.705E-01 0.793E+00 -.286E+04 0.125E-01 -.136E-01 -.109E+01 0.370E-03 0.731E-03 -.494E-03
0.135E-01 0.340E+00 0.287E+04 -.270E-01 -.299E+00 -.287E+04 0.124E-01 -.320E-01 -.112E+01 0.791E-03 -.345E-03 -.761E-03
0.569E+00 0.148E+01 0.286E+04 -.563E+00 -.142E+01 -.286E+04 -.921E-02 -.444E-01 -.109E+01 0.124E-02 -.970E-03 -.798E-03
0.433E+00 0.132E+00 0.287E+04 -.427E+00 -.126E+00 -.287E+04 -.598E-02 -.495E-02 -.112E+01 0.489E-03 0.535E-03 -.106E-02
0.732E+00 0.572E+00 0.287E+04 -.756E+00 -.541E+00 -.287E+04 0.268E-01 -.259E-01 -.111E+01 0.103E-03 -.746E-03 -.820E-03
0.510E+00 -.103E+00 0.287E+04 -.470E+00 0.640E-01 -.287E+04 -.320E-01 0.359E-01 -.111E+01 -.155E-03 0.997E-03 -.793E-03
0.854E+00 0.432E+00 0.287E+04 -.849E+00 -.455E+00 -.287E+04 0.106E-02 0.223E-01 -.109E+01 -.551E-03 0.203E-03 -.791E-03
0.149E+01 -.712E-01 0.286E+04 -.145E+01 0.546E-01 -.286E+04 -.366E-01 0.118E-01 -.109E+01 0.765E-04 0.163E-02 -.611E-03
0.130E+01 0.778E+00 0.286E+04 -.130E+01 -.774E+00 -.286E+04 0.457E-02 -.397E-02 -.102E+01 0.747E-03 0.280E-03 -.402E-03
0.528E+00 -.809E+00 0.105E+04 -.531E+00 0.792E+00 -.105E+04 0.335E-03 0.779E-02 -.319E+00 0.816E-03 -.639E-03 -.234E-02
-.184E+01 -.181E+00 0.106E+04 0.186E+01 0.187E+00 -.105E+04 -.187E-01 -.806E-03 -.316E+00 0.459E-03 -.847E-03 -.296E-02
-.214E+01 -.194E+01 0.105E+04 0.214E+01 0.195E+01 -.105E+04 -.316E-02 -.800E-02 -.314E+00 -.534E-03 -.762E-04 -.266E-02
0.351E+01 0.261E+00 0.105E+04 -.351E+01 -.273E+00 -.105E+04 0.148E-01 -.447E-02 -.268E+00 0.901E-03 -.642E-03 -.279E-02
0.123E+00 0.190E+01 0.105E+04 -.144E+00 -.189E+01 -.105E+04 0.114E-01 -.138E-01 -.310E+00 -.280E-03 0.149E-02 -.206E-02
0.368E+01 0.336E+01 0.105E+04 -.366E+01 -.333E+01 -.105E+04 -.329E-01 -.893E-02 -.319E+00 0.262E-03 0.768E-03 -.242E-02
0.246E+00 -.727E+00 0.105E+04 -.223E+00 0.765E+00 -.105E+04 -.136E-01 -.364E-01 -.302E+00 -.511E-03 0.864E-03 -.201E-02
-.177E+00 0.670E+00 0.105E+04 0.282E+00 -.613E+00 -.105E+04 -.697E-01 -.376E-01 -.378E+00 0.487E-03 -.327E-05 -.227E-02
-.338E+01 -.669E+00 0.107E+04 0.337E+01 0.685E+00 -.106E+04 0.121E-01 -.544E-02 -.306E+00 -.899E-03 -.707E-03 -.355E-02
-.742E+00 -.424E+01 0.106E+04 0.746E+00 0.421E+01 -.106E+04 0.443E-02 0.335E-01 -.346E+00 -.100E-02 -.140E-03 -.308E-02
0.182E+01 -.665E+00 0.106E+04 -.184E+01 0.650E+00 -.106E+04 -.128E-02 0.496E-02 -.238E+00 -.464E-03 -.515E-03 -.332E-02
0.217E+01 -.209E+01 0.106E+04 -.219E+01 0.204E+01 -.106E+04 0.198E-01 0.212E-01 -.303E+00 0.719E-03 -.564E-03 -.291E-02
-.318E+01 0.232E+01 0.106E+04 0.316E+01 -.230E+01 -.106E+04 0.293E-01 -.231E-01 -.375E+00 -.984E-04 -.256E-03 -.285E-02
-.214E+00 0.129E+01 0.106E+04 0.199E+00 -.127E+01 -.106E+04 0.230E-01 -.836E-02 -.327E+00 0.750E-03 0.629E-03 -.240E-02
-.144E+00 0.378E+01 0.106E+04 0.757E-01 -.377E+01 -.106E+04 0.435E-01 -.338E-02 -.311E+00 -.648E-03 0.656E-03 -.302E-02
-.244E+00 -.166E+01 0.106E+04 0.256E+00 0.168E+01 -.106E+04 -.103E-01 -.134E-01 -.307E+00 0.406E-04 -.325E-04 -.229E-02
0.441E+01 0.139E+02 -.758E+03 -.459E+01 -.138E+02 0.758E+03 0.170E+00 -.901E-01 0.102E+00 -.590E-03 -.193E-03 -.360E-02
0.118E+02 -.109E+02 -.765E+03 -.118E+02 0.108E+02 0.765E+03 0.834E-02 0.114E+00 0.224E+00 0.284E-03 -.549E-03 -.367E-02
0.154E+02 0.910E+01 -.796E+03 -.151E+02 -.893E+01 0.796E+03 -.289E+00 -.161E+00 -.234E-01 0.616E-03 -.459E-03 -.363E-02
0.569E+01 -.506E+01 -.778E+03 -.568E+01 0.505E+01 0.778E+03 -.101E-01 0.863E-02 0.408E+00 0.662E-03 -.472E-03 -.333E-02
-.156E+01 0.144E+02 -.775E+03 0.160E+01 -.144E+02 0.774E+03 -.373E-01 -.162E-01 0.463E+00 -.472E-03 0.567E-03 -.318E-02
-.105E+01 -.117E+01 -.786E+03 0.108E+01 0.117E+01 0.785E+03 -.178E-01 0.198E-02 0.442E+00 -.158E-03 0.629E-03 -.242E-02
0.397E+01 0.107E+02 -.781E+03 -.398E+01 -.107E+02 0.781E+03 0.817E-02 0.191E-01 0.404E+00 -.320E-03 0.759E-03 -.290E-02
0.540E+01 -.553E+01 -.776E+03 -.536E+01 0.554E+01 0.775E+03 -.417E-01 -.393E-02 0.504E+00 0.576E-03 0.468E-04 -.317E-02
-.116E+02 -.777E+01 -.771E+03 0.116E+02 0.776E+01 0.771E+03 0.220E-02 0.189E-01 0.409E+00 -.482E-04 -.803E-05 -.297E-02
-.135E+02 0.100E+02 -.748E+03 0.135E+02 -.101E+02 0.748E+03 -.311E-02 0.876E-01 0.477E+00 -.625E-03 -.438E-03 -.364E-02
-.611E+01 -.129E+02 -.738E+03 0.611E+01 0.129E+02 0.738E+03 0.141E-02 -.274E-01 0.367E+00 -.897E-03 -.146E-03 -.320E-02
-.429E+01 0.415E+01 -.776E+03 0.433E+01 -.421E+01 0.776E+03 -.448E-01 0.592E-01 0.499E+00 0.601E-03 -.743E-03 -.356E-02
-.573E+01 -.943E+01 -.777E+03 0.572E+01 0.944E+01 0.776E+03 0.555E-02 -.392E-02 0.450E+00 -.536E-03 0.930E-03 -.254E-02
0.134E+01 0.117E+01 -.784E+03 -.137E+01 -.113E+01 0.783E+03 0.232E-01 -.383E-01 0.462E+00 0.200E-03 -.608E-04 -.314E-02
0.131E+01 -.142E+02 -.763E+03 -.137E+01 0.143E+02 0.763E+03 0.610E-01 -.434E-01 0.546E+00 0.121E-03 0.348E-03 -.323E-02
-.367E+01 0.461E+01 -.785E+03 0.367E+01 -.461E+01 0.785E+03 -.232E-02 0.708E-02 0.369E+00 0.595E-03 -.233E-03 -.349E-02
-.300E+02 0.251E+02 -.240E+04 0.304E+02 -.252E+02 0.240E+04 -.328E+00 0.179E+00 0.162E+01 -.870E-03 0.227E-04 -.232E-02
0.963E+01 0.760E+02 -.257E+04 -.952E+01 -.763E+02 0.257E+04 -.116E+00 0.357E+00 0.993E+00 -.703E-03 0.122E-03 -.245E-02
0.622E+02 0.331E+02 -.246E+04 -.626E+02 -.334E+02 0.246E+04 0.357E+00 0.280E+00 0.222E+01 0.306E-03 -.467E-03 -.225E-02
-.296E+02 0.569E+02 -.259E+04 0.297E+02 -.570E+02 0.259E+04 -.145E-01 0.686E-01 0.641E+00 -.301E-03 -.204E-03 -.244E-02
0.111E+02 -.839E+02 -.251E+04 -.109E+02 0.844E+02 0.251E+04 -.143E+00 -.473E+00 0.847E+00 0.167E-03 -.482E-04 -.238E-02
0.500E+01 -.213E+02 -.263E+04 -.502E+01 0.213E+02 0.263E+04 0.192E-01 -.918E-02 0.903E+00 0.588E-03 -.733E-05 -.239E-02
0.439E+02 -.473E+02 -.258E+04 -.441E+02 0.476E+02 0.258E+04 0.147E+00 -.256E+00 0.721E+00 0.272E-03 -.212E-03 -.224E-02
0.247E+01 0.104E+02 -.263E+04 -.247E+01 -.105E+02 0.263E+04 0.287E-03 0.364E-01 0.946E+00 -.518E-03 0.211E-03 -.205E-02
0.287E+02 0.381E+02 -.262E+04 -.288E+02 -.384E+02 0.262E+04 0.138E+00 0.298E+00 0.112E+01 0.373E-03 -.309E-03 -.255E-02
0.312E+02 0.865E+01 -.261E+04 -.316E+02 -.865E+01 0.260E+04 0.321E+00 0.411E-02 0.107E+01 0.637E-03 -.335E-03 -.226E-02
-.917E+01 0.182E+02 -.263E+04 0.916E+01 -.182E+02 0.263E+04 -.284E-02 0.837E-02 0.947E+00 0.630E-03 -.665E-03 -.253E-02
-.565E+02 0.114E+02 -.257E+04 0.566E+02 -.114E+02 0.257E+04 -.158E+00 0.374E-02 0.745E+00 -.765E-04 0.384E-04 -.212E-02
-.603E+01 -.770E+00 -.263E+04 0.604E+01 0.744E+00 0.263E+04 -.128E-01 0.290E-01 0.966E+00 -.253E-03 0.592E-03 -.219E-02
-.434E+02 -.613E+02 -.256E+04 0.434E+02 0.613E+02 0.256E+04 -.706E-01 -.872E-02 0.423E+00 -.420E-03 0.570E-03 -.209E-02
-.128E+01 -.332E+02 -.262E+04 0.132E+01 0.332E+02 0.262E+04 -.460E-01 -.275E-02 0.939E+00 0.183E-03 0.244E-03 -.244E-02
-.131E+02 -.230E+02 -.262E+04 0.130E+02 0.230E+02 0.262E+04 0.227E-01 0.171E-02 0.964E+00 -.261E-04 0.488E-03 -.196E-02
-.543E+02 0.828E+02 -.277E+03 0.589E+02 -.895E+02 0.275E+03 -.457E+01 0.659E+01 0.155E+01 -.412E-04 -.330E-04 -.678E-05
-.481E+02 -.721E+02 -.263E+03 0.519E+02 0.784E+02 0.259E+03 -.377E+01 -.617E+01 0.324E+01 -.377E-04 0.154E-04 -.365E-04
-.414E+02 0.443E+01 -.312E+03 0.488E+02 -.467E+01 0.314E+03 -.748E+01 0.195E+00 -.127E+01 -.226E-04 -.272E-04 -.194E-04
0.433E+02 -.848E+02 -.319E+03 -.459E+02 0.924E+02 0.320E+03 0.265E+01 -.769E+01 -.806E+00 -.192E-04 -.563E-05 0.274E-04
0.168E+01 0.318E+02 -.172E+04 -.361E+02 -.302E+02 0.174E+04 0.344E+02 -.167E+01 -.203E+02 -.342E-03 -.748E-04 -.141E-03
0.145E+03 0.521E+02 -.187E+04 -.169E+03 -.879E+02 0.187E+04 0.234E+02 0.358E+02 -.181E+00 -.158E-03 -.261E-03 0.785E-04
-.314E+03 0.325E+02 -.145E+04 0.363E+03 -.339E+02 0.144E+04 -.487E+02 0.157E+01 0.740E+01 0.161E-03 -.846E-04 0.114E-02
0.145E+03 -.243E+03 -.145E+04 -.169E+03 0.285E+03 0.146E+04 0.243E+02 -.414E+02 -.102E+02 -.157E-03 0.174E-03 0.121E-02
0.918E+02 0.192E+03 -.149E+04 -.959E+02 -.200E+03 0.149E+04 0.409E+01 0.798E+01 -.161E+01 -.268E-04 -.115E-03 0.104E-02
-----------------------------------------------------------------------------------------------
-.244E+02 0.450E+01 0.226E+02 -.441E-12 -.114E-12 0.637E-11 0.244E+02 -.450E+01 -.225E+02 -.644E-03 -.407E-03 -.141E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06397 6.39220 29.04905 -0.002131 0.002204 -0.081532
9.67894 8.79124 29.04719 0.000798 -0.003214 -0.077784
8.29391 6.39253 29.04815 0.001597 0.001659 -0.086908
6.90707 8.79304 29.04427 -0.000597 0.000887 -0.096396
12.45073 3.99091 0.00229 -0.003062 -0.001666 -0.073728
11.06473 1.59168 29.04841 -0.008990 -0.002414 -0.095067
9.67950 3.99062 29.04647 -0.000909 -0.002814 -0.096098
2.75014 1.59194 0.00366 -0.003751 -0.000670 -0.075974
15.22121 8.79337 29.04432 -0.000278 0.009249 -0.090300
13.83520 6.39174 29.05027 -0.001447 0.006399 -0.076839
12.45025 8.79175 29.04624 0.000497 0.001434 -0.092071
5.52062 6.39238 29.04732 0.002407 0.003847 -0.080895
8.29374 1.58969 29.04757 0.008104 -0.002000 -0.095584
6.90705 3.99022 29.04718 0.004896 -0.000262 -0.075598
5.52066 1.58992 0.00105 0.004559 -0.003276 -0.077795
4.13420 3.99035 0.00202 0.000163 0.000402 -0.088867
12.45073 7.18957 2.28078 -0.001441 -0.009712 0.068995
11.06677 4.79068 2.28152 0.007118 0.004971 0.060763
9.68017 7.19038 2.28292 0.001210 -0.001290 0.082039
13.83979 4.78886 2.29185 0.021618 -0.017087 0.119407
11.06451 9.59048 2.28157 -0.009155 -0.001324 0.067244
4.13724 2.39335 2.29588 -0.012343 0.020867 0.103536
8.29586 9.59249 2.27967 0.009463 0.001895 0.061239
12.45951 2.39414 2.29127 0.036007 0.018848 0.092805
8.29431 4.78979 2.27538 0.006251 0.010334 0.054890
6.90842 7.19216 2.27513 0.007870 0.002041 0.060425
5.52085 4.78966 2.28161 -0.024695 -0.011006 0.097868
15.22221 7.18893 2.27674 0.001520 -0.028999 0.075855
9.68177 2.39025 2.28047 0.010874 -0.010260 0.062290
13.83684 9.59269 2.27968 0.008845 0.007467 0.059215
6.90413 2.39121 2.28110 -0.025757 0.009122 0.070401
16.61030 9.59528 2.27599 0.001904 0.007255 0.055839
5.51229 3.19104 4.55342 -0.014979 -0.004376 -0.007676
4.13792 5.58499 4.55211 0.001241 0.006963 0.005120
2.76583 3.19524 4.58108 0.007508 0.009172 0.024327
12.45046 5.58695 4.54292 0.000688 0.002023 0.018867
6.91077 0.78886 4.53684 0.003245 0.006989 0.011182
11.06906 7.98756 4.53855 0.004776 0.007428 0.010027
4.13593 0.78313 4.54396 0.000473 0.006115 0.018131
13.84157 7.99161 4.53014 0.001595 0.003240 0.014801
9.68197 5.58296 4.53873 0.002420 0.001430 0.003924
8.29915 3.18038 4.52418 -0.001276 0.006309 0.015358
6.91377 5.59421 4.52396 -0.003469 0.000551 0.018151
11.07314 3.18344 4.53648 -0.005214 0.006433 0.018585
8.29362 7.99106 4.53451 -0.000859 0.003364 0.012476
1.36723 0.79198 4.53746 -0.003736 0.002778 0.010746
5.52086 7.99768 4.52168 -0.003202 -0.001116 0.016651
9.68331 0.78865 4.54136 -0.000845 0.004066 0.010710
6.92051 3.98228 6.77948 0.018216 -0.000524 -0.062471
5.52667 1.56333 6.83623 0.000004 0.019689 -0.006567
4.12083 3.98717 6.90412 0.017220 -0.009526 -0.017834
8.29837 1.57805 6.84734 -0.004867 0.020879 -0.003031
5.53462 6.41069 6.80953 -0.000792 -0.014520 0.009971
15.22535 8.78889 6.83921 -0.000700 0.008036 -0.016664
13.82531 6.40395 6.83083 0.002484 -0.000943 -0.002443
12.45363 8.78376 6.84041 -0.000130 0.006332 -0.014570
2.74454 1.56548 6.84796 -0.000826 0.007004 -0.005729
12.43146 3.98575 6.84759 0.001605 0.002185 -0.012346
11.06644 1.58157 6.84497 -0.010582 0.004790 -0.013207
9.68783 3.98217 6.83808 -0.032457 0.010999 0.008933
9.68204 8.77934 6.84300 -0.004560 0.002774 -0.017392
8.30475 6.39009 6.84125 -0.025162 -0.024768 0.023939
6.91164 8.78562 6.83616 -0.002933 -0.001289 -0.017468
11.06408 6.38559 6.84481 -0.005467 0.005632 -0.017675
7.52313 3.45462 9.38868 -0.010523 -0.060414 -0.092774
7.44646 4.99211 9.17337 0.012700 0.054129 -0.057348
5.25617 4.26956 9.35122 -0.013967 -0.042438 -0.049146
3.98154 5.19509 9.28288 -0.016298 -0.081672 0.010403
6.96084 4.23548 9.58296 -0.081174 0.005827 -0.307003
4.27298 4.26348 9.18589 -0.131138 -0.013185 -0.064326
8.63868 4.37283 11.74602 -0.062319 0.183465 0.276287
6.51790 5.63331 12.24514 0.355608 -0.310757 -0.210698
7.20105 4.37490 11.96513 -0.033452 0.154035 0.626405
-----------------------------------------------------------------------------------
total drift: 0.000092 0.000189 -0.001437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4737038232 eV
energy without entropy= -455.4750633288 energy(sigma->0) = -455.47415699
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.215 7.202 7.794
2 0.376 0.215 7.203 7.794
3 0.376 0.216 7.202 7.794
4 0.375 0.215 7.204 7.794
5 0.376 0.216 7.202 7.793
6 0.376 0.214 7.205 7.795
7 0.375 0.215 7.203 7.794
8 0.376 0.216 7.202 7.794
9 0.375 0.214 7.205 7.795
10 0.375 0.215 7.203 7.793
11 0.375 0.215 7.203 7.794
12 0.375 0.215 7.203 7.793
13 0.375 0.215 7.205 7.795
14 0.375 0.215 7.203 7.793
15 0.375 0.215 7.203 7.794
16 0.377 0.215 7.203 7.794
17 0.366 0.274 7.197 7.838
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.838
20 0.365 0.273 7.198 7.837
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.837
23 0.366 0.274 7.198 7.839
24 0.365 0.273 7.201 7.839
25 0.366 0.275 7.198 7.839
26 0.366 0.275 7.197 7.839
27 0.365 0.274 7.198 7.838
28 0.365 0.274 7.200 7.839
29 0.366 0.275 7.196 7.837
30 0.366 0.274 7.197 7.836
31 0.365 0.274 7.201 7.840
32 0.366 0.275 7.196 7.837
33 0.366 0.274 7.196 7.836
34 0.365 0.272 7.198 7.835
35 0.366 0.274 7.192 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.838
43 0.367 0.274 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.374 0.224 7.216 7.813
50 0.374 0.212 7.210 7.797
51 0.353 0.231 7.175 7.759
52 0.376 0.215 7.205 7.796
53 0.376 0.216 7.214 7.806
54 0.376 0.215 7.201 7.792
55 0.377 0.216 7.210 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.793
58 0.375 0.213 7.207 7.795
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.203 7.796
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.205 7.801
63 0.376 0.216 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.154 0.622 0.350 2.126
66 1.145 0.626 0.345 2.115
67 1.142 0.692 0.339 2.173
68 1.165 0.621 0.347 2.133
69 0.147 0.642 0.000 0.790
70 0.147 0.638 0.000 0.786
71 0.155 0.624 0.000 0.779
72 0.155 0.622 0.000 0.777
73 0.523 0.692 0.110 1.325
--------------------------------------------------
tot 29.43 21.44 462.33 513.20
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 0.000 0.000 0.000 0.000
16 0.000 0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 -0.000 -0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 -0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 -0.000 -0.000 0.000 0.000
57 -0.000 -0.000 0.000 0.000
58 -0.000 -0.000 0.000 0.000
59 -0.000 -0.000 0.000 0.000
60 -0.000 -0.000 0.000 0.000
61 -0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 0.000 -0.000 -0.000 -0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6309.430
User time (sec): 4881.693
System time (sec): 1427.737
Elapsed time (sec): 6314.195
Maximum memory used (kb): 219084.
Average memory used (kb): N/A
Minor page faults: 134063
Major page faults: 0
Voluntary context switches: 3845