iterations/neb3_max1_image01_iter6_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.02 18:35:49
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 0.667 0.667 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.77 18 2.77
19 2.77
2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 15 2.77 8 2.77 11 2.77 21 2.77 23 2.77
19 2.77
3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 4 2.77 7 2.77 12 2.77 25 2.77 26 2.77
19 2.77
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.77 32 2.77
26 2.77
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.77 32 2.77
24 2.77
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.77 18 2.77
29 2.77
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.77 30 2.77
28 2.77
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.77 17 2.77
20 2.77
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 30 2.77 21 2.77
17 2.77
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.77 28 2.77
27 2.77
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.77 30 2.77
31 2.77
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77
27 2.77
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.77 21 2.77
22 2.77
16 0.167 0.417 1.000- 8 2.77 12 2.77 14 2.77 5 2.77 15 2.77 10 2.77 27 2.77 22 2.77
20 2.77
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.77 10 2.77 11 2.77
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.77 5 2.77 7 2.77
19 0.500 0.750 0.078- 45 2.77 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77
3 2.77 1 2.77 2 2.77 41 2.77
20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.77
5 2.77 10 2.77 34 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.77 15 2.77 11 2.77
22 0.250 0.250 0.078- 20 2.77 24 2.77 27 2.77 31 2.77 39 2.77 23 2.77 21 2.77 33 2.77
16 2.77 8 2.77 15 2.77 35 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 2 2.77 8 2.77 4 2.77
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.77 5 2.77 6 2.77 35 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.77 14 2.77 7 2.77
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 12 2.77 3 2.77 4 2.77
27 0.250 0.500 0.078- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.77
14 2.77 12 2.77 34 2.78 33 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.77 12 2.77 9 2.77 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77
6 2.77 13 2.77 7 2.77 48 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77
28 2.77 9 2.77 13 2.77 11 2.77
31 0.500 0.250 0.078- 42 2.76 37 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.77 6 2.77 4 2.77
33 0.333 0.333 0.156- 35 2.75 34 2.76 39 2.77 22 2.77 49 2.77 27 2.78 43 2.78 37 2.78
31 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 40 2.78 27 2.78 47 2.78 20 2.78
53 2.79 28 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.80 24 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 41 2.77 17 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 21 2.77 31 2.77 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 36 2.77 39 2.77 21 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 42 2.77 44 2.77 19 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 48 2.76 25 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 45 2.77 27 2.77 41 2.77 47 2.77 34 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 43 2.77 19 2.77 26 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 37 2.77 32 2.77 40 2.77 46 2.77 30 2.77 44 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.65 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.668 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.76 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.76 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.54 67 2.18
66 0.396 0.509 0.319- 69 0.98 65 1.54 67 2.17 49 2.65
67 0.252 0.431 0.323- 70 1.01 68 1.60 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.60 51 2.63
69 0.391 0.441 0.339- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.531 0.465 0.404-
72 0.285 0.593 0.430-
73 0.397 0.476 0.409-
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 : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666670110 0.666673430 0.999975260
0.416672200 0.916671230 0.999975140
0.416672580 0.666673140 0.999975740
0.166671880 0.916672350 0.999972570
0.916668700 0.416670130 0.999974380
0.916666070 0.166667390 0.999971530
0.666671460 0.416671830 0.999972480
0.166670050 0.166669670 0.999974430
0.916667400 0.916680890 0.999972670
0.916667650 0.666678850 0.999974630
0.666671710 0.916672980 0.999972440
0.166670400 0.666677210 0.999975400
0.666680520 0.166668160 0.999972020
0.416677030 0.416671040 0.999975210
0.416677900 0.166668620 0.999974700
0.166672020 0.416672510 0.999972400
0.750003680 0.749992640 0.077920970
0.750003620 0.500006690 0.077920290
0.500004500 0.749998300 0.077926050
0.000027180 0.499984470 0.077934730
0.499997750 0.999999140 0.077920300
0.249985470 0.250021700 0.077932440
0.250008810 0.000001060 0.077919180
0.000020930 0.250016390 0.077927360
0.500001050 0.500009050 0.077919340
0.250009070 0.749999960 0.077919730
0.249989750 0.499988630 0.077930520
0.000015540 0.749973780 0.077923920
0.750014670 0.249988590 0.077919750
0.750006300 0.000007010 0.077920100
0.499978970 0.250009700 0.077923220
0.999996170 0.000007620 0.077918940
0.332589600 0.333074110 0.156111930
0.084175040 0.582046280 0.156311450
0.084443510 0.333472890 0.156602760
0.833596100 0.582909330 0.155685720
0.584091600 0.082932980 0.155457050
0.584003080 0.832783170 0.155606680
0.333940870 0.082366060 0.155598730
0.834023580 0.832900430 0.155425770
0.583874330 0.582539280 0.155725680
0.584532000 0.332150600 0.155243230
0.333791700 0.583267060 0.155472650
0.834173200 0.332560220 0.155449020
0.333680110 0.832763080 0.155654590
0.083480950 0.083033200 0.155432700
0.083272070 0.833200210 0.155347070
0.833862180 0.082743040 0.155821620
0.419977850 0.415128350 0.233404540
0.419699070 0.162985330 0.234519010
0.167829130 0.414677910 0.237016100
0.668173920 0.165051830 0.235224080
0.167667700 0.667500770 0.234449990
0.917553080 0.915583030 0.234993180
0.915777920 0.667085530 0.234748410
0.667922940 0.915239680 0.234897580
0.167933510 0.163105510 0.234612980
0.915519050 0.415640240 0.234755390
0.917552130 0.165328950 0.234977400
0.668010490 0.415341640 0.235056850
0.418042370 0.914680810 0.234937530
0.417932720 0.665627430 0.235344930
0.167673840 0.915290000 0.234874060
0.667203190 0.665600650 0.235024870
0.474747050 0.352894100 0.330724910
0.396244900 0.509144140 0.318560640
0.252120120 0.431254800 0.323273480
0.086024010 0.511143110 0.320816150
0.391265760 0.440778650 0.338813690
0.169218040 0.422068290 0.313783190
0.531478330 0.464577480 0.403850090
0.284819330 0.592702670 0.430449980
0.397436660 0.476382390 0.409367860
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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 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)
0.66667011 0.66667343 0.99997526
0.41667220 0.91667123 0.99997514
0.41667258 0.66667314 0.99997574
0.16667188 0.91667235 0.99997257
0.91666870 0.41667013 0.99997438
0.91666607 0.16666739 0.99997153
0.66667146 0.41667183 0.99997248
0.16667005 0.16666967 0.99997443
0.91666740 0.91668089 0.99997267
0.91666765 0.66667885 0.99997463
0.66667171 0.91667298 0.99997244
0.16667040 0.66667721 0.99997540
0.66668052 0.16666816 0.99997202
0.41667703 0.41667104 0.99997521
0.41667790 0.16666862 0.99997470
0.16667202 0.41667251 0.99997240
0.75000368 0.74999264 0.07792097
0.75000362 0.50000669 0.07792029
0.50000450 0.74999830 0.07792605
0.00002718 0.49998447 0.07793473
0.49999775 0.99999914 0.07792030
0.24998547 0.25002170 0.07793244
0.25000881 0.00000106 0.07791918
0.00002093 0.25001639 0.07792736
0.50000105 0.50000905 0.07791934
0.25000907 0.74999996 0.07791973
0.24998975 0.49998863 0.07793052
0.00001554 0.74997378 0.07792392
0.75001467 0.24998859 0.07791975
0.75000630 0.00000701 0.07792010
0.49997897 0.25000970 0.07792322
0.99999617 0.00000762 0.07791894
0.33258960 0.33307411 0.15611193
0.08417504 0.58204628 0.15631145
0.08444351 0.33347289 0.15660276
0.83359610 0.58290933 0.15568572
0.58409160 0.08293298 0.15545705
0.58400308 0.83278317 0.15560668
0.33394087 0.08236606 0.15559873
0.83402358 0.83290043 0.15542577
0.58387433 0.58253928 0.15572568
0.58453200 0.33215060 0.15524323
0.33379170 0.58326706 0.15547265
0.83417320 0.33256022 0.15544902
0.33368011 0.83276308 0.15565459
0.08348095 0.08303320 0.15543270
0.08327207 0.83320021 0.15534707
0.83386218 0.08274304 0.15582162
0.41997785 0.41512835 0.23340454
0.41969907 0.16298533 0.23451901
0.16782913 0.41467791 0.23701610
0.66817392 0.16505183 0.23522408
0.16766770 0.66750077 0.23444999
0.91755308 0.91558303 0.23499318
0.91577792 0.66708553 0.23474841
0.66792294 0.91523968 0.23489758
0.16793351 0.16310551 0.23461298
0.91551905 0.41564024 0.23475539
0.91755213 0.16532895 0.23497740
0.66801049 0.41534164 0.23505685
0.41804237 0.91468081 0.23493753
0.41793272 0.66562743 0.23534493
0.16767384 0.91529000 0.23487406
0.66720319 0.66560065 0.23502487
0.47474705 0.35289410 0.33072491
0.39624490 0.50914414 0.31856064
0.25212012 0.43125480 0.32327348
0.08602401 0.51114311 0.32081615
0.39126576 0.44077865 0.33881369
0.16921804 0.42206829 0.31378319
0.53147833 0.46457748 0.40385009
0.28481933 0.59270267 0.43044998
0.39743666 0.47638239 0.40936786
position of ions in cartesian coordinates (Angst):
11.08697567 6.40108964 29.05169124
9.70112414 8.80145278 29.05168776
8.31527645 6.40108685 29.05170519
6.92940180 8.80146353 29.05161309
12.47280424 4.00067369 29.05166568
11.08689739 1.60026312 29.05158288
9.70111927 4.00069001 29.05161048
2.77177916 1.60028501 29.05166713
15.24457448 8.80154553 29.05161600
13.85870344 6.40114168 29.05167294
12.47285341 8.80146958 29.05160932
5.54354984 6.40112593 29.05169531
8.31533687 1.60027051 29.05159711
6.92945164 4.00068243 29.05168979
5.54358537 1.60027493 29.05167497
4.15767924 4.00069654 29.05160815
12.47276250 7.20108212 2.26379197
11.08697722 4.80083276 2.26377221
9.70107797 7.20113646 2.26393955
2.77194025 4.80061941 2.26419173
11.08687029 9.60152879 2.26377250
4.15754670 2.40059262 2.26412520
2.77182855 0.00001018 2.26373996
1.38618541 2.40054163 2.26397761
8.31523681 4.80085542 2.26374461
6.92941284 7.20115240 2.26375594
5.54327333 4.80065936 2.26406942
4.15761444 7.20090104 2.26387767
9.70113689 2.40027471 2.26375652
8.31528371 0.00006731 2.26376669
6.92913311 2.40047740 2.26385734
11.08689978 0.00007316 2.26373299
5.53376731 3.19802341 4.53542780
4.15978470 5.58853892 4.54122433
2.78480704 3.20185231 4.54968759
12.47332533 5.59682553 4.52304537
6.93549999 0.79628408 4.51640195
11.09127561 7.99599846 4.52074907
4.15896117 0.79084078 4.52051810
13.86387792 7.99712434 4.51549319
9.70263368 5.59327248 4.52420630
8.32190807 3.18915629 4.51018997
6.93402698 5.60026029 4.51685517
11.09192580 3.19308927 4.51616866
8.31585851 7.99580557 4.52214097
1.38583534 0.79724635 4.51569453
5.54203282 8.00000269 4.51320677
9.70362851 0.79446036 4.52699359
6.95749568 3.98587023 6.78096439
5.55666265 1.56490968 6.81334243
4.15945104 3.98154532 6.88588891
8.32293400 1.58475126 6.83382641
5.55917217 6.40903337 6.81133723
15.24830799 8.79100438 6.82711821
13.85109350 6.40504643 6.82000705
12.47878025 8.78770770 6.82434080
2.76602927 1.56606360 6.81607249
12.45434904 3.99078516 6.82020984
11.08930148 1.58741204 6.82665977
9.70859112 3.98791814 6.82896798
9.70528129 8.78234169 6.82550145
8.32345065 6.39104643 6.83733740
6.93284745 8.78819085 6.82365749
11.08693897 6.39078930 6.82803888
7.21972387 3.38832578 9.60835568
7.21554266 4.88856632 9.25495432
5.18586998 4.14070894 9.39187368
3.78723587 4.90775951 9.32048232
6.78135876 4.23215254 9.84335424
4.21581795 4.05250432 9.11615789
8.46780913 4.46065789 11.73281839
6.44338105 5.69085665 12.50560930
7.04714247 4.57400317 11.89312291
--------------------------------------------------------------------------------------------------------
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 4763 (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) : 0.4226057E+04 (-0.2538946E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.932280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793116
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400532.04663335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70921735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00093367
eigenvalues EBANDS = 2456.63968336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.05683673 eV
energy without entropy = 4226.05590306 energy(sigma->0) = 4226.05652551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4330087E+04 (-0.3931374E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.932280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793116
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400532.04663335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70921735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00072140
eigenvalues EBANDS = -1873.44582997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.03033168 eV
energy without entropy = -104.02961027 energy(sigma->0) = -104.03009121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3218385E+03 (-0.3013383E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.932280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793116
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400532.04663335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70921735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01409244
eigenvalues EBANDS = -2195.29915155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.86883941 eV
energy without entropy = -425.88293185 energy(sigma->0) = -425.87353689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8482371E+01 (-0.8379150E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.932280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793116
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400532.04663335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70921735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01844589
eigenvalues EBANDS = -2203.78587561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.35121001 eV
energy without entropy = -434.36965590 energy(sigma->0) = -434.35735864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.2826450E+00 (-0.2819008E+00)
number of electron 674.0000014 magnetization 69.7986486
augmentation part 188.7426656 magnetization 54.5577509
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14408.932280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10271E+02 rms(broyden)= 0.10271E+02
rms(prec ) = 0.10335E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793116
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400532.04663335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.70921735
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01849170
eigenvalues EBANDS = -2204.06856646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.63385505 eV
energy without entropy = -434.65234676 energy(sigma->0) = -434.64001895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.5574413E+02 (-0.1095313E+02)
number of electron 674.0000015 magnetization 66.3933461
augmentation part 198.5300350 magnetization 48.5545697
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.266671 electrons x Angstroem
Tr[quadrupol] -14399.037862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002080 eV
added-field ion interaction 4.831923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69524E+01 rms(broyden)= 0.69522E+01
rms(prec ) = 0.72017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
1.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.48202270
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399800.88577840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.24906863
PAW double counting = 52331.93985007 -50623.51864572
entropy T*S EENTRO = 0.00524757
eigenvalues EBANDS = -2802.41526790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.88972222 eV
energy without entropy = -378.89496978 energy(sigma->0) = -378.89147140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10454
total energy-change (2. order) :-0.2333371E+03 (-0.2546778E+02)
number of electron 674.0000014 magnetization 64.3403959
augmentation part 189.2307940 magnetization 46.4649930
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -4.028894 electrons x Angstroem
Tr[quadrupol] -14415.270825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.474870 eV
added-field ion interaction -85.021806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11434E+02 rms(broyden)= 0.11434E+02
rms(prec ) = 0.14286E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8017
1.3319 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.15550374
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400551.81103083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.10524573
PAW double counting = 57770.44746698 -56108.23587723
entropy T*S EENTRO = -0.00144638
eigenvalues EBANDS = -2135.14048835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -612.22684551 eV
energy without entropy = -612.22539914 energy(sigma->0) = -612.22636339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) : 0.8935146E+02 (-0.1160055E+02)
number of electron 674.0000016 magnetization 62.5069156
augmentation part 198.2693411 magnetization 48.3959071
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.719535 electrons x Angstroem
Tr[quadrupol] -14416.210671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.404744 eV
added-field ion interaction 133.981873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91078E+01 rms(broyden)= 0.91070E+01
rms(prec ) = 0.11080E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7373
1.6146 0.4209 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1487.22930875
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400146.89534773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.94144448
PAW double counting = 60385.04572553 -58752.25626928
entropy T*S EENTRO = 0.01809056
eigenvalues EBANDS = -2642.21211657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.87538344 eV
energy without entropy = -522.89347400 energy(sigma->0) = -522.88141362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.1322947E+03 (-0.5265598E+01)
number of electron 674.0000015 magnetization 60.1293677
augmentation part 201.7965163 magnetization 46.5253551
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.386135 electrons x Angstroem
Tr[quadrupol] -14400.949024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004362 eV
added-field ion interaction -12.756936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41243E+01 rms(broyden)= 0.41231E+01
rms(prec ) = 0.53295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7725
1.8906 0.6379 0.4224 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.89088277
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399801.85946087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.77327102
PAW double counting = 62102.86634481 -60488.06079064
entropy T*S EENTRO = -0.02202844
eigenvalues EBANDS = -2693.42267892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.58067945 eV
energy without entropy = -390.55865101 energy(sigma->0) = -390.57333663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10144
total energy-change (2. order) :-0.5213956E+01 (-0.2986403E+01)
number of electron 674.0000016 magnetization 58.8296352
augmentation part 200.5058052 magnetization 42.1698070
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.634740 electrons x Angstroem
Tr[quadrupol] -14415.484948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011787 eV
added-field ion interaction 24.757896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44024E+01 rms(broyden)= 0.44021E+01
rms(prec ) = 0.55761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7332
2.0439 0.7507 0.3684 0.3684 0.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.39828909
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400172.93763894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.62785629
PAW double counting = 62458.24776815 -60837.31246541
entropy T*S EENTRO = -0.00973643
eigenvalues EBANDS = -2370.06248923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.79463564 eV
energy without entropy = -395.78489921 energy(sigma->0) = -395.79139016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9881
total energy-change (2. order) : 0.1983945E+02 (-0.9896927E+00)
number of electron 674.0000015 magnetization 57.3756855
augmentation part 200.8758995 magnetization 40.4185754
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.436217 electrons x Angstroem
Tr[quadrupol] -14410.377234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005567 eV
added-field ion interaction -9.205491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15689E+01 rms(broyden)= 0.15686E+01
rms(prec ) = 0.17181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
2.0149 0.7258 0.7258 0.1333 0.2957 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.44112288
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400095.82244049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.70241017
PAW double counting = 62868.12121110 -61250.66819723
entropy T*S EENTRO = 0.00012130
eigenvalues EBANDS = -2389.98319828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.95518970 eV
energy without entropy = -375.95531100 energy(sigma->0) = -375.95523013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) :-0.2314950E+01 (-0.2277892E+00)
number of electron 674.0000015 magnetization 56.2912520
augmentation part 200.8515871 magnetization 39.5060060
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.190508 electrons x Angstroem
Tr[quadrupol] -14410.243100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001062 eV
added-field ion interaction 4.588706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15409E+01 rms(broyden)= 0.15409E+01
rms(prec ) = 0.18293E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6813
2.0280 0.7515 0.7515 0.5182 0.2933 0.2933 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.23982468
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400091.84729863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.65834213
PAW double counting = 62877.22948187 -61258.28877425
entropy T*S EENTRO = 0.00072952
eigenvalues EBANDS = -2410.51622626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.27014010 eV
energy without entropy = -378.27086962 energy(sigma->0) = -378.27038328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10220
total energy-change (2. order) :-0.7672616E+00 (-0.1335658E+00)
number of electron 674.0000015 magnetization 54.5245052
augmentation part 200.8625203 magnetization 38.5274819
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.196156 electrons x Angstroem
Tr[quadrupol] -14408.329193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001126 eV
added-field ion interaction 4.139479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12519E+01 rms(broyden)= 0.12518E+01
rms(prec ) = 0.13341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6827
2.0649 0.8483 0.8483 0.6951 0.3168 0.3168 0.1329 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.79053371
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400051.11701948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.04472602
PAW double counting = 62914.17961093 -61295.27882051
entropy T*S EENTRO = -0.00848799
eigenvalues EBANDS = -2450.90172521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.03740169 eV
energy without entropy = -379.02891370 energy(sigma->0) = -379.03457236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.2649907E+01 (-0.8336220E-01)
number of electron 674.0000015 magnetization 51.5688574
augmentation part 200.8475731 magnetization 35.6191660
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.273175 electrons x Angstroem
Tr[quadrupol] -14406.873116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002183 eV
added-field ion interaction 6.579868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10013E+01 rms(broyden)= 0.10012E+01
rms(prec ) = 0.10441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
2.1624 0.9695 0.9695 0.9166 0.4086 0.3889 0.1329 0.2487 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.22986536
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400026.95446380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.91310391
PAW double counting = 62986.80056310 -61368.14366247
entropy T*S EENTRO = -0.00187475
eigenvalues EBANDS = -2477.78462097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.68730878 eV
energy without entropy = -381.68543403 energy(sigma->0) = -381.68668386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10352
total energy-change (2. order) :-0.4115140E+01 (-0.5677277E-01)
number of electron 674.0000015 magnetization 49.2893234
augmentation part 200.7500677 magnetization 33.7183768
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.385816 electrons x Angstroem
Tr[quadrupol] -14406.325401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004355 eV
added-field ion interaction 10.444133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99976E+00 rms(broyden)= 0.99973E+00
rms(prec ) = 0.11334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
2.1030 1.2156 0.8516 0.8516 0.5644 0.5644 0.2962 0.2962 0.1329 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.09195880
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400033.24190879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24665537
PAW double counting = 63091.89230840 -61473.57882835
entropy T*S EENTRO = -0.01196720
eigenvalues EBANDS = -2476.45444830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.80244924 eV
energy without entropy = -385.79048204 energy(sigma->0) = -385.79846017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10879
total energy-change (2. order) :-0.2591870E+01 (-0.7448155E-01)
number of electron 674.0000015 magnetization 46.0262592
augmentation part 200.4907701 magnetization 30.8793262
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.418245 electrons x Angstroem
Tr[quadrupol] -14406.797932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005118 eV
added-field ion interaction 12.569901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93424E+00 rms(broyden)= 0.93422E+00
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7457
1.9874 1.9874 0.7979 0.7979 0.8677 0.5528 0.1329 0.3076 0.3076 0.2493
0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.21696335
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400061.21029989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.00080921
PAW double counting = 63032.64414703 -61413.08503422
entropy T*S EENTRO = -0.00550515
eigenvalues EBANDS = -2453.20918072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.39431954 eV
energy without entropy = -388.38881439 energy(sigma->0) = -388.39248449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11716
total energy-change (2. order) :-0.4101395E+01 (-0.1432745E+00)
number of electron 674.0000015 magnetization 43.1658543
augmentation part 200.1934485 magnetization 29.0273477
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.439577 electrons x Angstroem
Tr[quadrupol] -14408.089284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005653 eV
added-field ion interaction 23.703271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69308E+00 rms(broyden)= 0.69306E+00
rms(prec ) = 0.74587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7606
2.1873 2.1873 0.8477 0.8477 0.8921 0.5736 0.1329 0.3541 0.3541 0.2957
0.2465 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.34979787
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400097.42511171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.58767279
PAW double counting = 62870.73326766 -61248.96463378
entropy T*S EENTRO = -0.00929835
eigenvalues EBANDS = -2432.02119000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.49571468 eV
energy without entropy = -392.48641634 energy(sigma->0) = -392.49261523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11392
total energy-change (2. order) :-0.3567865E+01 (-0.8902127E-01)
number of electron 674.0000015 magnetization 39.4803674
augmentation part 200.1136289 magnetization 26.4348296
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.422557 electrons x Angstroem
Tr[quadrupol] -14408.612877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005224 eV
added-field ion interaction 19.003250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64496E+00 rms(broyden)= 0.64493E+00
rms(prec ) = 0.66517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7650
2.3567 2.3567 0.8890 0.8890 0.8532 0.6470 0.4631 0.1329 0.3425 0.2905
0.2905 0.2121 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.65020647
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400117.73155177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.09804859
PAW double counting = 62780.59843921 -61158.03792133
entropy T*S EENTRO = -0.01759212
eigenvalues EBANDS = -2408.87698958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.06357970 eV
energy without entropy = -396.04598758 energy(sigma->0) = -396.05771566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11681
total energy-change (2. order) :-0.3478405E+01 (-0.1030018E+00)
number of electron 674.0000015 magnetization 36.3113871
augmentation part 200.1072906 magnetization 24.4415064
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.390608 electrons x Angstroem
Tr[quadrupol] -14409.710848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004464 eV
added-field ion interaction 19.897269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66274E+00 rms(broyden)= 0.66273E+00
rms(prec ) = 0.74161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8077
2.5579 2.5579 1.0255 1.0255 0.7585 0.7585 0.6670 0.5336 0.1329 0.2988
0.2988 0.2747 0.2112 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.54498582
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400138.66381562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.72566652
PAW double counting = 62726.54703862 -61103.86985724
entropy T*S EENTRO = -0.01801290
eigenvalues EBANDS = -2390.06177040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.54198436 eV
energy without entropy = -399.52397146 energy(sigma->0) = -399.53598006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.2156294E+01 (-0.6997789E-01)
number of electron 674.0000015 magnetization 30.6516512
augmentation part 200.0735753 magnetization 20.0044192
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.329710 electrons x Angstroem
Tr[quadrupol] -14409.971231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003180 eV
added-field ion interaction 13.843986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59072E+00 rms(broyden)= 0.59071E+00
rms(prec ) = 0.64549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
4.3678 2.2876 1.2189 1.2189 0.7951 0.7951 0.7879 0.4840 0.1329 0.3766
0.2999 0.2999 0.2481 0.2109 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.49298616
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400149.26608725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.19573932
PAW double counting = 62731.70839625 -61109.45178169
entropy T*S EENTRO = -0.01045451
eigenvalues EBANDS = -2373.62085779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.69827867 eV
energy without entropy = -401.68782416 energy(sigma->0) = -401.69479383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12593
total energy-change (2. order) :-0.4145772E+01 (-0.1820673E+00)
number of electron 674.0000015 magnetization 25.3173210
augmentation part 199.9272128 magnetization 17.0107813
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.234120 electrons x Angstroem
Tr[quadrupol] -14410.729010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001604 eV
added-field ion interaction 9.131786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54349E+00 rms(broyden)= 0.54348E+00
rms(prec ) = 0.56625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
5.2623 2.3413 1.2953 1.2953 0.8108 0.8108 0.8019 0.4617 0.4617 0.1329
0.3068 0.3068 0.2476 0.2476 0.2089 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.78236256
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400166.78687803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.17735724
PAW double counting = 62685.82526716 -61063.64658668
entropy T*S EENTRO = -0.02394318
eigenvalues EBANDS = -2352.42541038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.84405049 eV
energy without entropy = -405.82010730 energy(sigma->0) = -405.83606943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12360
total energy-change (2. order) :-0.3455730E+01 (-0.1228961E+00)
number of electron 674.0000015 magnetization 22.7347332
augmentation part 199.8527676 magnetization 16.7595903
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.137299 electrons x Angstroem
Tr[quadrupol] -14411.292487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction 4.945681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57562E+00 rms(broyden)= 0.57561E+00
rms(prec ) = 0.59729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
5.3422 2.3538 1.3076 1.3076 0.8136 0.8136 0.7975 0.4578 0.4578 0.3057
0.3057 0.1329 0.2350 0.2350 0.2059 0.1970 0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.59730997
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400172.05117716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.46646759
PAW double counting = 62571.73275407 -60949.12372614
entropy T*S EENTRO = -0.02936229
eigenvalues EBANDS = -2344.14582723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29978036 eV
energy without entropy = -409.27041807 energy(sigma->0) = -409.28999293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11148
total energy-change (2. order) :-0.1265743E+01 (-0.2866835E-01)
number of electron 674.0000015 magnetization 23.5583602
augmentation part 199.8157282 magnetization 18.8707030
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.106280 electrons x Angstroem
Tr[quadrupol] -14411.669099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction 3.511210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58629E+00 rms(broyden)= 0.58628E+00
rms(prec ) = 0.61487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
5.4476 2.3094 1.2883 1.2883 0.8141 0.8141 0.6132 0.8215 0.4809 0.4809
0.1329 0.3136 0.3136 0.2615 0.2615 0.2258 0.2112 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.16306007
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400175.38249559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.46556852
PAW double counting = 62514.67602935 -60891.85126275
entropy T*S EENTRO = -0.02346403
eigenvalues EBANDS = -2339.86673955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.56552314 eV
energy without entropy = -410.54205911 energy(sigma->0) = -410.55770180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) : 0.1241381E+00 (-0.3503013E-02)
number of electron 674.0000015 magnetization 26.0552485
augmentation part 199.8313009 magnetization 20.8955990
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.118592 electrons x Angstroem
Tr[quadrupol] -14411.553988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000411 eV
added-field ion interaction 3.917991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59121E+00 rms(broyden)= 0.59121E+00
rms(prec ) = 0.62103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9400
5.6272 2.2633 1.6618 1.2952 1.2952 0.8232 0.8232 0.8431 0.4917 0.4917
0.1329 0.3494 0.3494 0.2919 0.2919 0.2452 0.2104 0.1993 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.56975952
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400175.19410247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.54408890
PAW double counting = 62530.11034217 -60907.33488879
entropy T*S EENTRO = -0.02642077
eigenvalues EBANDS = -2340.36394441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44138502 eV
energy without entropy = -410.41496425 energy(sigma->0) = -410.43257810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11335
total energy-change (2. order) : 0.8557422E+00 (-0.1687710E-01)
number of electron 674.0000015 magnetization 30.5926913
augmentation part 199.8877524 magnetization 23.8311590
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.152263 electrons x Angstroem
Tr[quadrupol] -14411.276298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000678 eV
added-field ion interaction 5.030398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53396E+00 rms(broyden)= 0.53396E+00
rms(prec ) = 0.56203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0365
5.7668 3.7629 2.1753 1.3284 1.3284 0.8347 0.8347 0.7925 0.5866 0.5696
0.5696 0.1329 0.3502 0.3016 0.3016 0.2545 0.2545 0.2098 0.1991 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.68190025
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400174.36488972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.30605943
PAW double counting = 62564.79392393 -60942.11731176
entropy T*S EENTRO = -0.03133946
eigenvalues EBANDS = -2342.10776634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.58564284 eV
energy without entropy = -409.55430339 energy(sigma->0) = -409.57519636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12230
total energy-change (2. order) : 0.5878461E+00 (-0.2287977E-01)
number of electron 674.0000015 magnetization 35.0145668
augmentation part 199.9007907 magnetization 26.0377563
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.192382 electrons x Angstroem
Tr[quadrupol] -14410.881389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001083 eV
added-field ion interaction 5.781813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53719E+00 rms(broyden)= 0.53718E+00
rms(prec ) = 0.55924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
5.5330 5.3724 2.1814 1.3493 1.3493 0.8377 0.8377 0.7217 0.7217 0.5666
0.5666 0.3712 0.1329 0.3039 0.3039 0.2570 0.2570 0.2118 0.2118 0.1984
0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.43291017
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400173.78783720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.99785570
PAW double counting = 62626.92314260 -61004.54877139
entropy T*S EENTRO = -0.01521486
eigenvalues EBANDS = -2343.25366259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.99779674 eV
energy without entropy = -408.98258188 energy(sigma->0) = -408.99272512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11572
total energy-change (2. order) : 0.5883065E+00 (-0.1380182E-01)
number of electron 674.0000015 magnetization 25.8155066
augmentation part 199.9007219 magnetization 15.5514012
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.214624 electrons x Angstroem
Tr[quadrupol] -14410.532151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001348 eV
added-field ion interaction 6.450287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63278E+00 rms(broyden)= 0.63278E+00
rms(prec ) = 0.64704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
7.0964 2.0991 1.5430 1.5430 1.3623 1.3623 0.8272 0.8272 0.8360 0.8360
0.5265 0.5265 0.4107 0.1329 0.3072 0.3072 0.2852 0.2587 0.2429 0.2101
0.1989 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.10111915
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400171.98813242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.77963305
PAW double counting = 62664.38207467 -61042.08784101
entropy T*S EENTRO = -0.00631121
eigenvalues EBANDS = -2345.84381335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.40949029 eV
energy without entropy = -408.40317908 energy(sigma->0) = -408.40738655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13622
total energy-change (2. order) :-0.2071577E+01 (-0.8158571E-01)
number of electron 674.0000015 magnetization 21.4029809
augmentation part 199.8670467 magnetization 14.6607124
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.158021 electrons x Angstroem
Tr[quadrupol] -14411.218200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000731 eV
added-field ion interaction 4.749144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61679E+00 rms(broyden)= 0.61677E+00
rms(prec ) = 0.63739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
8.2106 2.1305 2.1305 2.0911 1.3765 1.3765 0.8227 0.8227 0.9104 0.9104
0.5661 0.4753 0.4753 0.1329 0.3117 0.3117 0.2812 0.2812 0.2442 0.2442
0.2099 0.1989 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.40059346
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400170.46812421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.60896878
PAW double counting = 62604.43062094 -60982.36229895
entropy T*S EENTRO = -0.03181956
eigenvalues EBANDS = -2345.31278899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.48106769 eV
energy without entropy = -410.44924813 energy(sigma->0) = -410.47046117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12653
total energy-change (2. order) :-0.1250158E+01 (-0.2891809E-01)
number of electron 674.0000015 magnetization 10.5376420
augmentation part 199.8487304 magnetization 5.9467758
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.130844 electrons x Angstroem
Tr[quadrupol] -14411.252247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000501 eV
added-field ion interaction 3.932369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68911E+00 rms(broyden)= 0.68910E+00
rms(prec ) = 0.70976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
10.4647 2.5654 2.5654 2.1121 1.3363 1.3363 0.9984 0.9984 0.8196 0.8196
0.5818 0.4900 0.4900 0.1329 0.3231 0.3231 0.2951 0.2951 0.2497 0.2497
0.2098 0.1990 0.1731 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.58404870
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400159.26907542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36120611
PAW double counting = 62566.99155372 -60945.06065074
entropy T*S EENTRO = -0.01999057
eigenvalues EBANDS = -2355.57209853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73122592 eV
energy without entropy = -411.71123534 energy(sigma->0) = -411.72456239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14179
total energy-change (2. order) :-0.1104515E+01 (-0.7209287E-01)
number of electron 674.0000015 magnetization 1.6866620
augmentation part 199.9103447 magnetization -0.0736320
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.100721 electrons x Angstroem
Tr[quadrupol] -14411.368283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction 3.327560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46241E+00 rms(broyden)= 0.46239E+00
rms(prec ) = 0.48116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
15.1143 2.5177 2.5177 2.1052 1.2474 1.2474 1.0383 1.0383 0.8208 0.8208
0.5440 0.5440 0.5509 0.1329 0.3574 0.3574 0.3032 0.3032 0.2741 0.2577
0.2404 0.2101 0.1989 0.1729 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.97944378
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400130.65796592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.10371240
PAW double counting = 62463.55547632 -60841.72150577
entropy T*S EENTRO = 0.01543520
eigenvalues EBANDS = -2383.36411753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.83574069 eV
energy without entropy = -412.85117589 energy(sigma->0) = -412.84088576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13429
total energy-change (2. order) :-0.1149534E+01 (-0.4075076E-01)
number of electron 674.0000015 magnetization 1.8540929
augmentation part 200.0160093 magnetization 1.6870928
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.075228 electrons x Angstroem
Tr[quadrupol] -14411.566606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction 2.485336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45568E+00 rms(broyden)= 0.45567E+00
rms(prec ) = 0.49587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
15.2978 2.4233 2.4233 2.0735 1.3408 1.3408 0.9540 0.9540 0.8287 0.8287
0.5537 0.5080 0.5080 0.4189 0.4189 0.1329 0.3191 0.3191 0.2980 0.2980
0.2489 0.2489 0.2099 0.1990 0.1729 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.13735094
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400110.09200602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86438107
PAW double counting = 62391.41727621 -60769.75754944
entropy T*S EENTRO = 0.00971226
eigenvalues EBANDS = -2402.81822009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98527424 eV
energy without entropy = -413.99498650 energy(sigma->0) = -413.98851166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10471
total energy-change (2. order) : 0.9688294E-01 (-0.2669074E-02)
number of electron 674.0000015 magnetization 3.7122634
augmentation part 200.0173372 magnetization 3.6242266
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.059986 electrons x Angstroem
Tr[quadrupol] -14411.533782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 1.981803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39533E+00 rms(broyden)= 0.39533E+00
rms(prec ) = 0.43253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
15.4107 2.5103 2.5103 1.9533 1.5552 1.5552 0.8988 0.8988 0.8513 0.8513
0.7998 0.7998 0.5757 0.5127 0.5127 0.1329 0.3385 0.3385 0.3026 0.3026
0.2792 0.2541 0.2439 0.2100 0.1989 0.1727 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.63387811
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400107.75960280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97450418
PAW double counting = 62404.30429153 -60782.72613389
entropy T*S EENTRO = 0.00880195
eigenvalues EBANDS = -2404.57791120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88839129 eV
energy without entropy = -413.89719324 energy(sigma->0) = -413.89132528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11115
total energy-change (2. order) :-0.6463133E+00 (-0.5926278E-02)
number of electron 674.0000015 magnetization 2.8268126
augmentation part 200.0154892 magnetization 2.4325329
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.057336 electrons x Angstroem
Tr[quadrupol] -14411.146020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 1.894237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29426E+00 rms(broyden)= 0.29426E+00
rms(prec ) = 0.32859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
17.3608 2.4714 2.4714 1.7817 1.7817 1.6654 1.1049 1.1049 0.7963 0.7963
0.7685 0.7685 0.5768 0.5768 0.5349 0.4140 0.1329 0.3545 0.3049 0.3049
0.2946 0.2592 0.2488 0.2451 0.2100 0.1989 0.1744 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.54632057
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400094.46467328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22533989
PAW double counting = 62462.54907183 -60841.37712374
entropy T*S EENTRO = 0.00623056
eigenvalues EBANDS = -2417.27365131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53470464 eV
energy without entropy = -414.54093520 energy(sigma->0) = -414.53678150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11006
total energy-change (2. order) :-0.5007840E+00 (-0.3830564E-02)
number of electron 674.0000015 magnetization 1.4788893
augmentation part 200.0578444 magnetization 1.2954309
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.080080 electrons x Angstroem
Tr[quadrupol] -14410.695763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 2.645631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27474E+00 rms(broyden)= 0.27474E+00
rms(prec ) = 0.32382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
19.1041 2.3361 2.3361 1.9660 1.9660 1.4579 1.2485 1.2485 0.7818 0.7818
0.7653 0.7653 0.6454 0.6454 0.4798 0.4094 0.4094 0.1329 0.3065 0.3065
0.2946 0.2946 0.2527 0.2442 0.1989 0.2100 0.2100 0.1744 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.29762382
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400070.92126201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50575694
PAW double counting = 62487.94458786 -60867.21485020
entropy T*S EENTRO = 0.00557814
eigenvalues EBANDS = -2440.90670405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03548866 eV
energy without entropy = -415.04106680 energy(sigma->0) = -415.03734804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10614
total energy-change (2. order) :-0.2158816E+00 (-0.2254069E-02)
number of electron 674.0000015 magnetization 0.9556271
augmentation part 200.0975761 magnetization 1.0346689
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.090945 electrons x Angstroem
Tr[quadrupol] -14410.479893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction 5.446682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22992E+00 rms(broyden)= 0.22992E+00
rms(prec ) = 0.27578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
21.1475 2.1702 2.1702 2.1624 2.1624 1.4024 1.4024 1.3821 0.8278 0.8278
0.7639 0.7639 0.7217 0.7217 0.5166 0.4590 0.4590 0.3380 0.3039 0.3039
0.1329 0.3026 0.2653 0.2527 0.2438 0.2100 0.1989 0.1748 0.1725 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.09861997
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400050.42128400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10357582
PAW double counting = 62490.65799056 -60870.17722502
entropy T*S EENTRO = 0.00592244
eigenvalues EBANDS = -2463.77275088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25137029 eV
energy without entropy = -415.25729273 energy(sigma->0) = -415.25334443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10685
total energy-change (2. order) :-0.3109672E+00 (-0.1796266E-02)
number of electron 674.0000015 magnetization 1.4052337
augmentation part 200.1301297 magnetization 1.5616435
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.116505 electrons x Angstroem
Tr[quadrupol] -14409.722599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction 5.587068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18164E+00 rms(broyden)= 0.18164E+00
rms(prec ) = 0.21131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
21.7558 2.1588 2.1588 2.2447 2.2447 1.4919 1.4919 1.3858 0.8449 0.8449
0.7479 0.7479 0.7619 0.7619 0.5429 0.4907 0.4907 0.1329 0.3505 0.3042
0.3042 0.3045 0.2970 0.2542 0.2493 0.2434 0.2100 0.1989 0.1744 0.1727
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.23885081
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400028.51011125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65022524
PAW double counting = 62498.15277054 -60877.84094979
entropy T*S EENTRO = 0.00506142
eigenvalues EBANDS = -2485.51196528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56233748 eV
energy without entropy = -415.56739890 energy(sigma->0) = -415.56402462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10819
total energy-change (2. order) :-0.3577159E+00 (-0.1443887E-02)
number of electron 674.0000015 magnetization 1.8682570
augmentation part 200.1427393 magnetization 1.9225058
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.154555 electrons x Angstroem
Tr[quadrupol] -14408.974560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000699 eV
added-field ion interaction 5.106110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13493E+00 rms(broyden)= 0.13493E+00
rms(prec ) = 0.16104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
21.6576 2.1487 2.1487 2.3312 2.3312 1.5590 1.5590 1.4493 0.8544 0.8544
0.7535 0.7535 0.8156 0.8156 0.5697 0.5697 0.5344 0.4481 0.1329 0.3428
0.3046 0.3046 0.3086 0.2826 0.2498 0.2498 0.2422 0.2100 0.1989 0.1744
0.1726 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.75759160
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -400008.99616444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22150392
PAW double counting = 62516.22597890 -60896.00858350
entropy T*S EENTRO = 0.00411957
eigenvalues EBANDS = -2504.37828031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92005342 eV
energy without entropy = -415.92417299 energy(sigma->0) = -415.92142661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) :-0.2375902E+00 (-0.1292332E-02)
number of electron 674.0000015 magnetization 2.2255872
augmentation part 200.1466188 magnetization 2.1569498
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.199716 electrons x Angstroem
Tr[quadrupol] -14408.404695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001167 eV
added-field ion interaction 10.769271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10943E+00 rms(broyden)= 0.10943E+00
rms(prec ) = 0.12906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
21.5769 2.4886 2.4886 2.1317 2.1317 1.8791 1.3596 1.3596 0.9979 0.9979
0.8360 0.8360 0.7611 0.7611 0.5847 0.5847 0.4909 0.4909 0.3699 0.1329
0.3039 0.3039 0.3089 0.3089 0.2690 0.2531 0.2452 0.2364 0.2100 0.1989
0.1744 0.1726 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.42028475
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399986.42943941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91904952
PAW double counting = 62539.08183632 -60918.96487792
entropy T*S EENTRO = 0.00316107
eigenvalues EBANDS = -2532.44143882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15764366 eV
energy without entropy = -416.16080473 energy(sigma->0) = -416.15869735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) :-0.1221378E+00 (-0.1421539E-02)
number of electron 674.0000015 magnetization 2.3056940
augmentation part 200.1559811 magnetization 2.1271653
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.256351 electrons x Angstroem
Tr[quadrupol] -14407.614749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001923 eV
added-field ion interaction 15.352891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10272E+00 rms(broyden)= 0.10271E+00
rms(prec ) = 0.11438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
21.6759 3.0489 2.3838 2.3838 2.1223 2.1223 1.2229 1.2229 1.0978 1.0978
0.8262 0.8262 0.7569 0.7569 0.6523 0.5466 0.5466 0.4760 0.4760 0.1329
0.3354 0.3040 0.3040 0.3114 0.2827 0.2530 0.2479 0.2415 0.2100 0.1989
0.1743 0.1727 0.1827 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.00314879
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399960.15205696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72726379
PAW double counting = 62557.77569652 -60937.73851421
entropy T*S EENTRO = 0.00220201
eigenvalues EBANDS = -2563.15130227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27978149 eV
energy without entropy = -416.28198350 energy(sigma->0) = -416.28051549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11338
total energy-change (2. order) : 0.2549996E-01 (-0.1161972E-02)
number of electron 674.0000015 magnetization 1.8397555
augmentation part 200.1700702 magnetization 1.6069433
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.302816 electrons x Angstroem
Tr[quadrupol] -14406.618535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002683 eV
added-field ion interaction 15.425245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91237E-01 rms(broyden)= 0.91235E-01
rms(prec ) = 0.93423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
22.0433 3.6917 2.4721 2.4721 2.1226 2.1226 1.2681 1.2681 1.1008 1.1008
0.8252 0.8252 0.7329 0.7329 0.7529 0.6260 0.6260 0.4939 0.4939 0.1329
0.3588 0.3043 0.3043 0.3275 0.3045 0.2770 0.2493 0.2493 0.2412 0.2100
0.1989 0.1744 0.1726 0.1685 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.07474285
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399933.62296300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68308662
PAW double counting = 62565.76554329 -60945.74883667
entropy T*S EENTRO = 0.00206475
eigenvalues EBANDS = -2589.66170021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25428153 eV
energy without entropy = -416.25634628 energy(sigma->0) = -416.25496978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.8941815E-01 (-0.1047739E-02)
number of electron 674.0000015 magnetization 1.1712666
augmentation part 200.1888956 magnetization 0.9803902
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.335775 electrons x Angstroem
Tr[quadrupol] -14405.720878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003298 eV
added-field ion interaction 16.102282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78769E-01 rms(broyden)= 0.78767E-01
rms(prec ) = 0.82236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
22.3536 4.0714 2.6215 2.6215 2.1323 2.1323 1.2588 1.2588 1.2461 1.2461
0.8249 0.8249 0.8522 0.7334 0.7334 0.6262 0.6262 0.4878 0.4878 0.4846
0.1329 0.3041 0.3041 0.3394 0.3223 0.3016 0.2745 0.2512 0.2472 0.2408
0.2100 0.1989 0.1744 0.1726 0.1680 0.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.75116373
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399907.52647452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53155855
PAW double counting = 62554.45352652 -60934.33177297
entropy T*S EENTRO = 0.00175275
eigenvalues EBANDS = -2616.47723457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34369968 eV
energy without entropy = -416.34545243 energy(sigma->0) = -416.34428393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11341
total energy-change (2. order) :-0.1725081E+00 (-0.9456359E-03)
number of electron 674.0000015 magnetization 0.8525072
augmentation part 200.1972716 magnetization 0.7449975
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.348037 electrons x Angstroem
Tr[quadrupol] -14405.040595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003544 eV
added-field ion interaction 15.651923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60853E-01 rms(broyden)= 0.60852E-01
rms(prec ) = 0.69062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4427
22.4716 4.9242 2.6529 2.6529 2.1413 2.1413 1.4318 1.4318 1.2277 1.2277
0.9178 0.8241 0.8241 0.7412 0.7412 0.6359 0.6359 0.6038 0.4935 0.4935
0.3896 0.1329 0.3386 0.3040 0.3040 0.3118 0.2844 0.2754 0.2499 0.2479
0.2405 0.2100 0.1989 0.1744 0.1726 0.1679 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.30055993
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399888.98752382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32313750
PAW double counting = 62541.76240317 -60921.51204418
entropy T*S EENTRO = 0.00242968
eigenvalues EBANDS = -2634.65895090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51620778 eV
energy without entropy = -416.51863746 energy(sigma->0) = -416.51701768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.9411554E-01 (-0.6621711E-03)
number of electron 674.0000015 magnetization 0.7002971
augmentation part 200.1934131 magnetization 0.6076341
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.351357 electrons x Angstroem
Tr[quadrupol] -14404.555981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003612 eV
added-field ion interaction 14.752927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47618E-01 rms(broyden)= 0.47617E-01
rms(prec ) = 0.53488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
22.5471 6.1622 2.5419 2.5419 2.1463 2.1463 2.1491 1.2359 1.2359 1.1089
1.1089 0.8259 0.8259 0.7400 0.7400 0.7263 0.7263 0.5975 0.5018 0.5018
0.4856 0.1329 0.3399 0.3399 0.3042 0.3042 0.3013 0.2820 0.2566 0.2514
0.2468 0.2405 0.2100 0.1989 0.1744 0.1726 0.1679 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.40149581
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399877.10752398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20630172
PAW double counting = 62545.20299050 -60924.92431860
entropy T*S EENTRO = 0.00238657
eigenvalues EBANDS = -2645.64543618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61032333 eV
energy without entropy = -416.61270990 energy(sigma->0) = -416.61111885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.7863562E-01 (-0.5400301E-03)
number of electron 674.0000015 magnetization 0.4531908
augmentation part 200.1851010 magnetization 0.3507013
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.342589 electrons x Angstroem
Tr[quadrupol] -14404.257370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003434 eV
added-field ion interaction 13.362611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41078E-01 rms(broyden)= 0.41078E-01
rms(prec ) = 0.46445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
22.6913 6.8944 2.6532 2.6532 2.3891 2.1446 2.1446 1.2380 1.2380 1.1837
1.1837 0.8273 0.8273 0.7382 0.7382 0.7404 0.7404 0.5884 0.5884 0.4894
0.4894 0.4289 0.1329 0.3430 0.3042 0.3042 0.3189 0.3027 0.2759 0.2100
0.1989 0.2517 0.2517 0.2400 0.2443 0.1744 0.1726 0.1679 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.01135757
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399870.82043606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11635921
PAW double counting = 62555.08641680 -60934.85165014
entropy T*S EENTRO = 0.00225383
eigenvalues EBANDS = -2650.48704099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68895894 eV
energy without entropy = -416.69121278 energy(sigma->0) = -416.68971022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11225
total energy-change (2. order) :-0.7213490E-01 (-0.3879400E-03)
number of electron 674.0000015 magnetization 0.3370250
augmentation part 200.1821434 magnetization 0.2662144
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.318465 electrons x Angstroem
Tr[quadrupol] -14404.257764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002967 eV
added-field ion interaction 12.421639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31398E-01 rms(broyden)= 0.31397E-01
rms(prec ) = 0.38585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
22.7733 7.9553 2.7924 2.7924 2.6658 2.1421 2.1421 1.2739 1.2739 1.2388
1.2388 0.8273 0.8273 0.7415 0.7415 0.7655 0.7655 0.7470 0.6407 0.5686
0.4892 0.4892 0.1329 0.3697 0.3402 0.3042 0.3042 0.3140 0.3008 0.2759
0.2100 0.1989 0.2504 0.2504 0.2402 0.2432 0.1744 0.1726 0.1679 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.07085184
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399871.27426444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04764261
PAW double counting = 62554.45378022 -60934.23784937
entropy T*S EENTRO = 0.00240247
eigenvalues EBANDS = -2649.07743800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76109384 eV
energy without entropy = -416.76349631 energy(sigma->0) = -416.76189467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11609
total energy-change (2. order) :-0.6345241E-01 (-0.4376582E-03)
number of electron 674.0000015 magnetization 0.3365112
augmentation part 200.1822945 magnetization 0.2856029
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.292671 electrons x Angstroem
Tr[quadrupol] -14404.345379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002506 eV
added-field ion interaction 11.415551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21745E-01 rms(broyden)= 0.21744E-01
rms(prec ) = 0.25434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
22.6854 9.1221 2.8582 2.7675 2.7675 2.1431 2.1431 1.2856 1.2856 1.3125
1.3125 0.8281 0.8281 0.8678 0.8678 0.7411 0.7411 0.6887 0.6887 0.5789
0.4906 0.4906 0.4201 0.1329 0.3455 0.3421 0.3042 0.3042 0.3074 0.2982
0.2747 0.2100 0.1989 0.2502 0.2502 0.2401 0.2432 0.1744 0.1726 0.1679
0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.06522569
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399874.02104355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99215733
PAW double counting = 62552.20029413 -60932.00234362
entropy T*S EENTRO = 0.00254658
eigenvalues EBANDS = -2645.31516364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82454625 eV
energy without entropy = -416.82709283 energy(sigma->0) = -416.82539511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11325
total energy-change (2. order) :-0.5039576E-01 (-0.2515331E-03)
number of electron 674.0000015 magnetization 0.3043017
augmentation part 200.1801702 magnetization 0.2486219
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.278250 electrons x Angstroem
Tr[quadrupol] -14404.339162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002265 eV
added-field ion interaction 10.853090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20203E-01 rms(broyden)= 0.20203E-01
rms(prec ) = 0.23760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5385
22.5141 10.3657 2.8819 2.8819 2.8032 2.1437 2.1437 1.7634 1.2803 1.2803
1.1047 1.1047 0.9918 0.8279 0.8279 0.7405 0.7405 0.6916 0.6916 0.5665
0.5665 0.4943 0.4943 0.3805 0.1329 0.3422 0.3042 0.3042 0.3215 0.3010
0.2854 0.2736 0.2100 0.1989 0.2501 0.2501 0.2400 0.2431 0.1744 0.1726
0.1679 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.50300566
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399874.33734886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94979836
PAW double counting = 62553.18805113 -60933.00501527
entropy T*S EENTRO = 0.00241128
eigenvalues EBANDS = -2644.42962515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87494201 eV
energy without entropy = -416.87735329 energy(sigma->0) = -416.87574577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11323
total energy-change (2. order) :-0.5974610E-01 (-0.1602199E-03)
number of electron 674.0000015 magnetization 0.1770625
augmentation part 200.1769066 magnetization 0.1231086
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.264698 electrons x Angstroem
Tr[quadrupol] -14404.337767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002050 eV
added-field ion interaction 10.324500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24260E-01 rms(broyden)= 0.24260E-01
rms(prec ) = 0.30679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
22.5985 11.0217 3.0053 3.0053 2.7291 2.1428 2.1428 2.0513 1.2702 1.2702
1.1341 1.1341 0.9780 0.8273 0.8273 0.7409 0.7409 0.7247 0.7247 0.6040
0.6040 0.4896 0.4896 0.4414 0.1329 0.3679 0.3432 0.3042 0.3042 0.3109
0.3058 0.1989 0.2100 0.2775 0.2713 0.2499 0.2499 0.2401 0.2426 0.1744
0.1726 0.1679 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.97463019
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399874.93436640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90297124
PAW double counting = 62553.01259209 -60932.82761961
entropy T*S EENTRO = 0.00235511
eigenvalues EBANDS = -2643.31903156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93468811 eV
energy without entropy = -416.93704322 energy(sigma->0) = -416.93547315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11028
total energy-change (2. order) :-0.4494959E-01 (-0.7622879E-04)
number of electron 674.0000015 magnetization 0.0233923
augmentation part 200.1760252 magnetization -0.0068951
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.251442 electrons x Angstroem
Tr[quadrupol] -14404.408828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001850 eV
added-field ion interaction 9.807441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16030E-01 rms(broyden)= 0.16030E-01
rms(prec ) = 0.20280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
22.7874 11.3605 3.0814 3.0814 2.5116 2.5116 2.1419 2.1419 1.2765 1.2765
1.2346 1.0866 1.0866 0.8273 0.8273 0.7410 0.7410 0.8317 0.6706 0.6706
0.5733 0.5733 0.4884 0.4884 0.3860 0.1329 0.3427 0.3346 0.3042 0.3042
0.3034 0.3034 0.2100 0.1989 0.2757 0.2634 0.2501 0.2501 0.2401 0.2427
0.1744 0.1726 0.1679 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.45777156
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399877.08094893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86624174
PAW double counting = 62550.56995442 -60930.38008584
entropy T*S EENTRO = 0.00234012
eigenvalues EBANDS = -2640.66869159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97963770 eV
energy without entropy = -416.98197782 energy(sigma->0) = -416.98041774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10961
total energy-change (2. order) :-0.2846462E-01 (-0.4323131E-04)
number of electron 674.0000015 magnetization -0.0626492
augmentation part 200.1761574 magnetization -0.0624758
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.240309 electrons x Angstroem
Tr[quadrupol] -14404.493348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001689 eV
added-field ion interaction 9.373178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67573E-02 rms(broyden)= 0.67565E-02
rms(prec ) = 0.75576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
23.1030 11.0626 3.1744 2.1588 2.1588 2.5065 2.5065 1.3758 1.3758 1.1668
1.1668 0.8170 0.8170 0.6909 0.6909 0.5677 0.5677 0.6435 0.6435 0.6126
0.4050 0.4050 0.3813 0.1306 0.3487 0.3197 0.1644 0.1679 0.1745 0.1726
0.1990 0.2138 0.3074 0.2918 0.2743 0.2396 0.2425 0.2566 0.2501 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.02366912
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399879.39525418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84364413
PAW double counting = 62547.29852309 -60927.09758144
entropy T*S EENTRO = 0.00249386
eigenvalues EBANDS = -2637.93737774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00810232 eV
energy without entropy = -417.01059618 energy(sigma->0) = -417.00893361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10414
total energy-change (2. order) :-0.1460023E-01 (-0.1637953E-04)
number of electron 674.0000015 magnetization -0.0567656
augmentation part 200.1759957 magnetization -0.0389718
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.232655 electrons x Angstroem
Tr[quadrupol] -14404.548466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001584 eV
added-field ion interaction 9.074653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57255E-02 rms(broyden)= 0.57251E-02
rms(prec ) = 0.60310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
23.0675 11.3794 3.6998 2.4934 2.4934 2.1667 2.1667 1.4163 1.4163 1.1899
1.1899 0.8248 0.8248 0.6926 0.6926 0.7613 0.6307 0.6307 0.5534 0.5534
0.4489 0.4489 0.4007 0.1301 0.3743 0.3455 0.1644 0.1679 0.1745 0.1726
0.3156 0.3060 0.1990 0.2138 0.2829 0.2753 0.2396 0.2427 0.2513 0.2513
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.72524932
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399881.05817099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83627466
PAW double counting = 62543.64390175 -60923.41747447
entropy T*S EENTRO = 0.00261903
eigenvalues EBANDS = -2636.00888269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02270255 eV
energy without entropy = -417.02532158 energy(sigma->0) = -417.02357556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8665
total energy-change (2. order) :-0.6703564E-02 (-0.7455319E-05)
number of electron 674.0000015 magnetization -0.0415589
augmentation part 200.1756910 magnetization -0.0245321
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.228646 electrons x Angstroem
Tr[quadrupol] -14404.568270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001529 eV
added-field ion interaction 8.918300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52306E-02 rms(broyden)= 0.52305E-02
rms(prec ) = 0.64699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
23.0824 11.7625 4.0245 2.1499 2.1499 2.4977 2.4977 1.4332 1.4332 1.2973
1.2973 0.9476 0.8184 0.8184 0.6948 0.6948 0.5659 0.5659 0.6430 0.6430
0.6189 0.4551 0.1183 0.4030 0.3827 0.3522 0.3308 0.3115 0.3046 0.1644
0.1679 0.1745 0.1727 0.1990 0.2137 0.2777 0.2726 0.2506 0.2506 0.2395
0.2454 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.56895078
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399881.87069904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83349285
PAW double counting = 62543.90748142 -60923.67970971
entropy T*S EENTRO = 0.00260173
eigenvalues EBANDS = -2635.04530497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02940612 eV
energy without entropy = -417.03200785 energy(sigma->0) = -417.03027336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8537
total energy-change (2. order) :-0.5090515E-02 (-0.6857619E-05)
number of electron 674.0000015 magnetization -0.0286386
augmentation part 200.1756605 magnetization -0.0150649
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.225955 electrons x Angstroem
Tr[quadrupol] -14404.583226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001494 eV
added-field ion interaction 8.813337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25745E-02 rms(broyden)= 0.25743E-02
rms(prec ) = 0.28605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5730
23.0527 11.9735 4.1685 2.6788 2.1555 2.1555 2.3473 1.7677 1.3218 1.3218
1.2032 1.2032 0.8237 0.8237 0.6940 0.6940 0.7967 0.5773 0.5773 0.6564
0.6307 0.5650 0.4374 0.1240 0.3881 0.3576 0.3456 0.1644 0.1679 0.1745
0.1726 0.3189 0.3110 0.3034 0.1989 0.2138 0.2752 0.2716 0.2505 0.2505
0.2395 0.2440 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.46402322
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399882.47072395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83017966
PAW double counting = 62544.21455772 -60923.98483744
entropy T*S EENTRO = 0.00260726
eigenvalues EBANDS = -2634.34408394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03449663 eV
energy without entropy = -417.03710389 energy(sigma->0) = -417.03536572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7558
total energy-change (2. order) :-0.1904450E-02 (-0.2797752E-05)
number of electron 674.0000015 magnetization -0.0187190
augmentation part 200.1754061 magnetization -0.0089903
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.224932 electrons x Angstroem
Tr[quadrupol] -14404.590042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001480 eV
added-field ion interaction 8.773419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18030E-02 rms(broyden)= 0.18028E-02
rms(prec ) = 0.19130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5603
23.0272 12.0224 4.2761 2.1707 2.1707 2.6606 2.3978 1.8643 1.3309 1.3309
1.3295 1.3295 0.8405 0.8405 0.6901 0.6901 0.8305 0.5846 0.5846 0.6691
0.6308 0.5774 0.4322 0.1242 0.3957 0.3540 0.3540 0.1644 0.1678 0.1745
0.1725 0.3384 0.3269 0.1991 0.3113 0.3015 0.2137 0.2762 0.2714 0.2506
0.2506 0.2394 0.2443 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.42411883
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399882.84903064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82956721
PAW double counting = 62544.51687717 -60924.28553683
entropy T*S EENTRO = 0.00261938
eigenvalues EBANDS = -2633.92879704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03640108 eV
energy without entropy = -417.03902046 energy(sigma->0) = -417.03727421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6732
total energy-change (2. order) :-0.5866365E-03 (-0.1246321E-05)
number of electron 674.0000015 magnetization -0.0125396
augmentation part 200.1751065 magnetization -0.0059443
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.224340 electrons x Angstroem
Tr[quadrupol] -14404.627269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001472 eV
added-field ion interaction 9.419690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11095E-02 rms(broyden)= 0.11092E-02
rms(prec ) = 0.11457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
21.2347 11.7633 3.7682 2.2934 2.2934 1.8243 1.8243 1.9110 1.1343 1.1343
1.0847 0.8020 0.8020 0.9096 0.8360 0.8360 0.6621 0.6037 0.5552 0.5552
0.4283 0.1208 0.3869 0.3501 0.3501 0.1989 0.1644 0.1680 0.1737 0.1717
0.3165 0.3080 0.3001 0.2764 0.2710 0.2564 0.2484 0.2445 0.2425 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.07039823
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.14097957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83041081
PAW double counting = 62544.70040066 -60924.46790729
entropy T*S EENTRO = 0.00261465
eigenvalues EBANDS = -2634.28570605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03698772 eV
energy without entropy = -417.03960237 energy(sigma->0) = -417.03785927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6332
total energy-change (2. order) :-0.1391064E-03 (-0.6365647E-06)
number of electron 674.0000015 magnetization -0.0117863
augmentation part 200.1750261 magnetization -0.0071298
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.223884 electrons x Angstroem
Tr[quadrupol] -14404.662620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001466 eV
added-field ion interaction 10.068529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97790E-03 rms(broyden)= 0.97761E-03
rms(prec ) = 0.10568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
21.2485 11.8175 3.8734 1.8753 1.8753 2.3448 2.3448 2.0634 1.2392 1.2392
0.7984 0.7984 0.9869 0.9372 0.9372 0.8228 0.7097 0.5845 0.5845 0.6131
0.4061 0.4061 0.1199 0.3823 0.3514 0.3322 0.1990 0.1644 0.1680 0.1737
0.1717 0.3068 0.3062 0.2996 0.2764 0.2708 0.2550 0.2350 0.2493 0.2444
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.71924328
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.36454961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83137437
PAW double counting = 62544.80634136 -60924.57413833
entropy T*S EENTRO = 0.00261604
eigenvalues EBANDS = -2634.71179476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03712682 eV
energy without entropy = -417.03974287 energy(sigma->0) = -417.03799884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5024
total energy-change (2. order) :-0.1732694E-03 (-0.4248823E-06)
number of electron 674.0000015 magnetization -0.0071485
augmentation part 200.1752082 magnetization -0.0027972
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.223735 electrons x Angstroem
Tr[quadrupol] -14404.761219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001464 eV
added-field ion interaction 12.064411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73037E-03 rms(broyden)= 0.73001E-03
rms(prec ) = 0.76076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
21.1936 11.8864 3.9505 2.5355 2.5355 1.8464 1.8464 2.1137 1.4173 1.1048
1.1048 1.1186 0.7889 0.7889 0.9443 0.8547 0.7149 0.6583 0.5946 0.5946
0.5788 0.4289 0.1199 0.3854 0.3503 0.3503 0.1644 0.1681 0.1737 0.1717
0.1990 0.3185 0.3084 0.3001 0.2248 0.2785 0.2721 0.2645 0.2551 0.2425
0.2468 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.71512644
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.37401409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83112545
PAW double counting = 62544.83110848 -60924.59971188
entropy T*S EENTRO = 0.00261489
eigenvalues EBANDS = -2636.69733021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03730009 eV
energy without entropy = -417.03991498 energy(sigma->0) = -417.03817172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4978
total energy-change (2. order) :-0.7345345E-04 (-0.2938831E-06)
number of electron 674.0000015 magnetization -0.0084639
augmentation part 200.1751599 magnetization -0.0056369
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.223747 electrons x Angstroem
Tr[quadrupol] -14404.826092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001465 eV
added-field ion interaction 13.400227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57787E-03 rms(broyden)= 0.57742E-03
rms(prec ) = 0.60676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
21.1846 11.8938 3.9701 2.5977 2.5977 1.8615 1.8615 2.1439 1.5117 1.5117
1.0819 1.0819 0.7913 0.7913 0.9199 0.7883 0.7883 0.6644 0.5975 0.5975
0.6007 0.4367 0.1193 0.4058 0.3790 0.3529 0.3353 0.1644 0.1681 0.1716
0.1739 0.1979 0.2106 0.3172 0.3058 0.2997 0.2775 0.2718 0.2582 0.2543
0.2430 0.2466 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.05094258
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.43292911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83149077
PAW double counting = 62544.95000882 -60924.71946166
entropy T*S EENTRO = 0.00261929
eigenvalues EBANDS = -2637.97382506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03737355 eV
energy without entropy = -417.03999283 energy(sigma->0) = -417.03824664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) :-0.1039496E-03 (-0.1708444E-06)
number of electron 674.0000015 magnetization -0.0060299
augmentation part 200.1752058 magnetization -0.0030765
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.223985 electrons x Angstroem
Tr[quadrupol] -14404.855798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001468 eV
added-field ion interaction 14.082783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58752E-03 rms(broyden)= 0.58708E-03
rms(prec ) = 0.66087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
21.3182 11.8951 3.9693 2.8629 2.5283 1.8357 1.8357 2.2690 1.7756 1.4165
1.1222 1.1222 0.7883 0.7883 0.9177 0.9177 0.7498 0.7498 0.6707 0.6258
0.5677 0.5677 0.4485 0.1149 0.3877 0.3765 0.3521 0.1643 0.1680 0.1738
0.1719 0.1880 0.1995 0.3290 0.3154 0.3039 0.2991 0.2777 0.2713 0.2575
0.2507 0.2430 0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.73349504
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.40782902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83132264
PAW double counting = 62544.96305098 -60924.73322663
entropy T*S EENTRO = 0.00261561
eigenvalues EBANDS = -2638.68068695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03747750 eV
energy without entropy = -417.04009310 energy(sigma->0) = -417.03834937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) :-0.5609760E-04 (-0.9936025E-07)
number of electron 674.0000015 magnetization -0.0047357
augmentation part 200.1751559 magnetization -0.0024867
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.224137 electrons x Angstroem
Tr[quadrupol] -14404.885408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001470 eV
added-field ion interaction 14.761048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40080E-03 rms(broyden)= 0.40017E-03
rms(prec ) = 0.43188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
11.8443 8.7600 3.1317 2.4768 2.4768 1.6437 1.6437 2.1315 1.7358 1.3778
1.2256 1.0136 0.7565 0.7565 0.8083 0.8083 0.6689 0.6689 0.5574 0.5574
0.4604 0.1311 0.3917 0.3710 0.3558 0.1858 0.1643 0.1732 0.1715 0.1682
0.3278 0.3132 0.3062 0.2969 0.2764 0.2712 0.2519 0.2408 0.2447 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.41175824
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.39655928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83137475
PAW double counting = 62544.99309720 -60924.76346189
entropy T*S EENTRO = 0.00261554
eigenvalues EBANDS = -2639.37013899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03753359 eV
energy without entropy = -417.04014913 energy(sigma->0) = -417.03840544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3563
total energy-change (2. order) :-0.7193709E-04 (-0.6760722E-07)
number of electron 674.0000015 magnetization -0.0031140
augmentation part 200.1751275 magnetization -0.0012384
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.224307 electrons x Angstroem
Tr[quadrupol] -14404.881458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001472 eV
added-field ion interaction 14.772257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29088E-03 rms(broyden)= 0.29000E-03
rms(prec ) = 0.30921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
11.8418 8.7141 3.0714 3.0714 2.5090 2.2604 1.6145 1.6145 1.6823 1.4928
1.1605 1.1605 0.7487 0.7487 0.8726 0.8726 0.6715 0.6715 0.6023 0.6023
0.5560 0.4039 0.1323 0.3832 0.3613 0.1848 0.1731 0.1715 0.1643 0.1680
0.3434 0.3133 0.3133 0.3015 0.2912 0.2764 0.2710 0.2517 0.2403 0.2447
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.42296561
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.38293723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83135554
PAW double counting = 62544.97425270 -60924.74452459
entropy T*S EENTRO = 0.00261432
eigenvalues EBANDS = -2639.39511271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03760553 eV
energy without entropy = -417.04021985 energy(sigma->0) = -417.03847697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3626
total energy-change (2. order) :-0.7758595E-04 (-0.7145607E-07)
number of electron 674.0000015 magnetization -0.0016639
augmentation part 200.1750790 magnetization -0.0002920
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.224359 electrons x Angstroem
Tr[quadrupol] -14404.911810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001473 eV
added-field ion interaction 15.445068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22682E-03 rms(broyden)= 0.22569E-03
rms(prec ) = 0.23447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
11.8498 8.6229 3.7150 3.2944 2.4827 2.2916 1.5569 1.5569 1.6691 1.6691
1.2168 1.2168 0.9933 0.7344 0.7344 0.8324 0.7273 0.6777 0.6580 0.5851
0.5510 0.4779 0.1312 0.3931 0.3654 0.3563 0.1847 0.1643 0.1731 0.1715
0.1681 0.3223 0.3171 0.3078 0.2965 0.2400 0.2513 0.2448 0.2436 0.2708
0.2755 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.09577571
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.39073184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83141934
PAW double counting = 62544.94852935 -60924.71861245
entropy T*S EENTRO = 0.00261352
eigenvalues EBANDS = -2640.06045756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03768312 eV
energy without entropy = -417.04029664 energy(sigma->0) = -417.03855429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.6772094E-04 (-0.5568670E-07)
number of electron 674.0000015 magnetization -0.0016569
augmentation part 200.1750568 magnetization -0.0007917
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.224472 electrons x Angstroem
Tr[quadrupol] -14404.908403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001474 eV
added-field ion interaction 15.452870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15040E-03 rms(broyden)= 0.14870E-03
rms(prec ) = 0.15305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
11.8758 8.5288 4.5976 3.2241 2.4626 2.3142 1.5288 1.5288 1.7829 1.7829
1.2763 1.2763 1.0833 0.7308 0.7308 0.7989 0.7989 0.6825 0.6605 0.6385
0.5572 0.5572 0.4117 0.1298 0.3902 0.3669 0.3558 0.1828 0.1643 0.1733
0.1716 0.1680 0.3226 0.3174 0.3072 0.2957 0.2766 0.2713 0.2630 0.2514
0.2399 0.2449 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.10357583
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.39975009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83148441
PAW double counting = 62544.92876722 -60924.69879158
entropy T*S EENTRO = 0.00261324
eigenvalues EBANDS = -2640.05943070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03775084 eV
energy without entropy = -417.04036407 energy(sigma->0) = -417.03862192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.6833966E-04 (-0.2545274E-07)
number of electron 674.0000015 magnetization -0.0015771
augmentation part 200.1750643 magnetization -0.0008595
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.224588 electrons x Angstroem
Tr[quadrupol] -14404.905403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001476 eV
added-field ion interaction 15.460882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13611E-03 rms(broyden)= 0.13423E-03
rms(prec ) = 0.14060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
11.9112 8.6235 5.5070 3.2365 2.3808 2.3170 1.5393 1.5393 1.8980 1.8980
1.3311 1.3311 1.1415 0.7563 0.7563 0.8196 0.8196 0.7025 0.6658 0.6578
0.5722 0.5722 0.5435 0.1276 0.3981 0.3773 0.3628 0.3509 0.1841 0.1643
0.1733 0.1716 0.1680 0.3200 0.3149 0.3020 0.2960 0.2761 0.2712 0.2591
0.2400 0.2506 0.2449 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.11158616
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.38970441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83143049
PAW double counting = 62544.91025394 -60924.68036497
entropy T*S EENTRO = 0.00261374
eigenvalues EBANDS = -2640.07741495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03781918 eV
energy without entropy = -417.04043291 energy(sigma->0) = -417.03869042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.6421097E-04 (-0.3970204E-07)
number of electron 674.0000015 magnetization -0.0009074
augmentation part 200.1750633 magnetization -0.0003664
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.224689 electrons x Angstroem
Tr[quadrupol] -14404.902284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001477 eV
added-field ion interaction 15.467831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11317E-03 rms(broyden)= 0.11090E-03
rms(prec ) = 0.11413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
11.8324 6.5465 6.5465 2.9433 2.3782 2.2774 2.2774 0.9656 0.9656 1.2923
1.2134 1.2134 0.9282 0.9282 0.7756 0.7401 0.7401 0.6280 0.5265 0.5265
0.5592 0.4579 0.4042 0.1273 0.1734 0.1643 0.1678 0.1848 0.3600 0.3380
0.3288 0.3216 0.3028 0.2940 0.2729 0.2702 0.2572 0.2477 0.2443 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.11853386
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.37979673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83138461
PAW double counting = 62544.90874270 -60924.67898257
entropy T*S EENTRO = 0.00261276
eigenvalues EBANDS = -2640.09415885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03788339 eV
energy without entropy = -417.04049614 energy(sigma->0) = -417.03875431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) :-0.4147367E-04 (-0.4025910E-07)
number of electron 674.0000015 magnetization -0.0006411
augmentation part 200.1750512 magnetization -0.0003418
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.224731 electrons x Angstroem
Tr[quadrupol] -14404.899926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001478 eV
added-field ion interaction 15.470715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78345E-04 rms(broyden)= 0.75034E-04
rms(prec ) = 0.87970E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
11.8570 7.0343 7.0343 2.9851 2.6984 2.3257 2.3257 0.9759 0.9759 1.3461
1.2346 1.1748 1.1748 0.8269 0.8269 0.7518 0.7518 0.6802 0.5320 0.5320
0.5909 0.5073 0.1270 0.4158 0.3861 0.1734 0.1643 0.1678 0.1852 0.3585
0.3364 0.3237 0.3028 0.2955 0.2403 0.2467 0.2440 0.2573 0.2659 0.2745
0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.12141794
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.37819190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83138856
PAW double counting = 62544.91928472 -60924.68961086
entropy T*S EENTRO = 0.00261319
eigenvalues EBANDS = -2640.09860734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03792486 eV
energy without entropy = -417.04053805 energy(sigma->0) = -417.03879592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2741
total energy-change (2. order) :-0.2172579E-04 (-0.2275272E-07)
number of electron 674.0000015 magnetization -0.0005560
augmentation part 200.1750493 magnetization -0.0003725
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.224847 electrons x Angstroem
Tr[quadrupol] -14404.626744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001479 eV
added-field ion interaction 10.111826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73429E-04 rms(broyden)= 0.69883E-04
rms(prec ) = 0.95195E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
11.8632 7.2803 7.2803 3.0912 2.8596 2.3307 2.3307 0.9763 0.9763 1.3565
1.2395 1.1575 1.1575 0.8496 0.8496 0.8084 0.8084 0.6309 0.6309 0.5253
0.5253 0.5868 0.1092 0.4355 0.4003 0.1643 0.1678 0.1734 0.1853 0.3569
0.3569 0.3363 0.3231 0.3038 0.2960 0.2299 0.2439 0.2464 0.2548 0.2575
0.2747 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.76252761
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.37746452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83139381
PAW double counting = 62544.93137268 -60924.70178336
entropy T*S EENTRO = 0.00261232
eigenvalues EBANDS = -2634.74038597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03794659 eV
energy without entropy = -417.04055891 energy(sigma->0) = -417.03881736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2549
total energy-change (2. order) :-0.9742536E-05 (-0.1507720E-07)
number of electron 674.0000015 magnetization -0.0005560
augmentation part 200.1750493 magnetization -0.0003725
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.224797 electrons x Angstroem
Tr[quadrupol] -14404.524179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001478 eV
added-field ion interaction 8.097459 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.74816129
Ewald energy TEWEN = 350059.30314752
-Hartree energ DENC = -399883.37351714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83138422
PAW double counting = 62544.93246207 -60924.70283290
entropy T*S EENTRO = 0.00261239
eigenvalues EBANDS = -2632.73000710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03795633 eV
energy without entropy = -417.04056872 energy(sigma->0) = -417.03882713
--------------------------------------------------------------------------------------------------------
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 -74.0162 2 -74.0148 3 -74.0168 4 -74.0131 5 -74.0118
6 -73.9956 7 -74.0137 8 -74.0114 9 -73.9969 10 -74.0122
11 -74.0140 12 -74.0130 13 -73.9964 14 -74.0110 15 -74.0114
16 -73.9966 17 -74.5174 18 -74.5100 19 -74.5172 20 -74.5003
21 -74.5157 22 -74.5012 23 -74.5114 24 -74.4810 25 -74.5166
26 -74.5191 27 -74.5026 28 -74.4882 29 -74.5317 30 -74.5266
31 -74.4841 32 -74.5276 33 -74.4799 34 -74.4713 35 -74.4926
36 -74.4839 37 -74.4818 38 -74.4870 39 -74.4876 40 -74.4816
41 -74.4820 42 -74.4912 43 -74.4883 44 -74.4872 45 -74.4856
46 -74.4911 47 -74.4878 48 -74.4794 49 -74.0275 50 -73.9581
51 -74.2959 52 -73.9656 53 -73.9607 54 -73.9800 55 -73.9549
56 -73.9954 57 -73.9592 58 -73.9603 59 -73.9758 60 -73.9895
61 -73.9891 62 -73.9737 63 -73.9962 64 -73.9887 65 -41.5479
66 -41.3005 67 -40.0390 68 -40.8159 69 -78.2181 70 -77.3489
71 -75.7524 72 -76.1007 73 -94.1308
E-fermi : -0.3202 XC(G=0): -5.1530 alpha+bet : -5.3718
Fermi energy: -0.3202168078
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3732 1.00000
2 -22.6700 1.00000
3 -21.6747 1.00000
4 -20.6375 1.00000
5 -10.3826 1.00000
6 -10.2010 1.00000
7 -9.9468 1.00000
8 -9.6772 1.00000
9 -8.5981 1.00000
10 -8.1182 1.00000
11 -8.1129 1.00000
12 -8.1109 1.00000
13 -8.1066 1.00000
14 -8.1008 1.00000
15 -8.0991 1.00000
16 -7.8397 1.00000
17 -7.4692 1.00000
18 -7.4152 1.00000
19 -7.2116 1.00000
20 -7.1770 1.00000
21 -7.1728 1.00000
22 -7.1278 1.00000
23 -7.0339 1.00000
24 -7.0326 1.00000
25 -7.0313 1.00000
26 -7.0271 1.00000
27 -7.0256 1.00000
28 -7.0235 1.00000
29 -7.0221 1.00000
30 -7.0199 1.00000
31 -6.8762 1.00000
32 -6.5721 1.00000
33 -6.5682 1.00000
34 -6.5631 1.00000
35 -6.3023 1.00000
36 -6.2806 1.00000
37 -6.2801 1.00000
38 -6.2789 1.00000
39 -6.2674 1.00000
40 -6.2646 1.00000
41 -6.2624 1.00000
42 -6.2606 1.00000
43 -6.2585 1.00000
44 -6.2577 1.00000
45 -6.2568 1.00000
46 -6.2548 1.00000
47 -6.2543 1.00000
48 -6.2515 1.00000
49 -6.2503 1.00000
50 -6.2361 1.00000
51 -6.1726 1.00000
52 -6.1708 1.00000
53 -6.1662 1.00000
54 -6.1242 1.00000
55 -6.1220 1.00000
56 -6.1121 1.00000
57 -6.1082 1.00000
58 -6.1033 1.00000
59 -6.0997 1.00000
60 -6.0594 1.00000
61 -5.9571 1.00000
62 -5.9106 1.00000
63 -5.9074 1.00000
64 -5.9055 1.00000
65 -5.9002 1.00000
66 -5.8913 1.00000
67 -5.8290 1.00000
68 -5.7867 1.00000
69 -5.7837 1.00000
70 -5.7792 1.00000
71 -5.7775 1.00000
72 -5.7761 1.00000
73 -5.7360 1.00000
74 -5.4433 1.00000
75 -5.4340 1.00000
76 -5.4322 1.00000
77 -5.4310 1.00000
78 -5.4294 1.00000
79 -5.4271 1.00000
80 -5.3759 1.00000
81 -5.3530 1.00000
82 -5.3480 1.00000
83 -5.2895 1.00000
84 -5.2820 1.00000
85 -5.2785 1.00000
86 -5.2781 1.00000
87 -5.2773 1.00000
88 -5.2593 1.00000
89 -5.2423 1.00000
90 -5.2412 1.00000
91 -5.2366 1.00000
92 -5.2337 1.00000
93 -5.2296 1.00000
94 -5.2268 1.00000
95 -4.9722 1.00000
96 -4.8498 1.00000
97 -4.8375 1.00000
98 -4.8349 1.00000
99 -4.8314 1.00000
100 -4.8254 1.00000
101 -4.7992 1.00000
102 -4.7783 1.00000
103 -4.7765 1.00000
104 -4.7707 1.00000
105 -4.7678 1.00000
106 -4.7661 1.00000
107 -4.7647 1.00000
108 -4.7639 1.00000
109 -4.7595 1.00000
110 -4.7593 1.00000
111 -4.7552 1.00000
112 -4.7523 1.00000
113 -4.7181 1.00000
114 -4.6276 1.00000
115 -4.6208 1.00000
116 -4.6170 1.00000
117 -4.6141 1.00000
118 -4.6124 1.00000
119 -4.5519 1.00000
120 -4.4223 1.00000
121 -4.3495 1.00000
122 -4.3386 1.00000
123 -4.3339 1.00000
124 -4.3300 1.00000
125 -4.3269 1.00000
126 -4.3235 1.00000
127 -4.3201 1.00000
128 -4.3195 1.00000
129 -4.2709 1.00000
130 -4.2335 1.00000
131 -4.2281 1.00000
132 -4.2151 1.00000
133 -4.1851 1.00000
134 -4.1806 1.00000
135 -4.1678 1.00000
136 -4.1665 1.00000
137 -4.1631 1.00000
138 -4.1616 1.00000
139 -4.1373 1.00000
140 -4.0283 1.00000
141 -4.0194 1.00000
142 -4.0154 1.00000
143 -4.0113 1.00000
144 -4.0088 1.00000
145 -4.0037 1.00000
146 -4.0008 1.00000
147 -3.9968 1.00000
148 -3.9769 1.00000
149 -3.8906 1.00000
150 -3.8886 1.00000
151 -3.7980 1.00000
152 -3.7945 1.00000
153 -3.7895 1.00000
154 -3.7880 1.00000
155 -3.7835 1.00000
156 -3.7661 1.00000
157 -3.7097 1.00000
158 -3.7024 1.00000
159 -3.6989 1.00000
160 -3.5574 1.00000
161 -3.5427 1.00000
162 -3.5421 1.00000
163 -3.5392 1.00000
164 -3.5366 1.00000
165 -3.5274 1.00000
166 -3.4674 1.00000
167 -3.4562 1.00000
168 -3.4515 1.00000
169 -3.4486 1.00000
170 -3.4374 1.00000
171 -3.4319 1.00000
172 -3.4282 1.00000
173 -3.4255 1.00000
174 -3.3820 1.00000
175 -3.3780 1.00000
176 -3.3660 1.00000
177 -3.3563 1.00000
178 -3.3511 1.00000
179 -3.3487 1.00000
180 -3.3479 1.00000
181 -3.3451 1.00000
182 -3.3427 1.00000
183 -3.3415 1.00000
184 -3.3390 1.00000
185 -3.3369 1.00000
186 -3.3342 1.00000
187 -3.3302 1.00000
188 -3.3297 1.00000
189 -3.3236 1.00000
190 -3.3222 1.00000
191 -3.3196 1.00000
192 -3.3177 1.00000
193 -3.3067 1.00000
194 -3.2642 1.00000
195 -3.2072 1.00000
196 -3.2058 1.00000
197 -3.1975 1.00000
198 -3.1934 1.00000
199 -3.1913 1.00000
200 -3.1873 1.00000
201 -3.1453 1.00000
202 -3.1448 1.00000
203 -3.1373 1.00000
204 -3.1290 1.00000
205 -3.1234 1.00000
206 -3.1013 1.00000
207 -3.0902 1.00000
208 -3.0485 1.00000
209 -3.0445 1.00000
210 -3.0431 1.00000
211 -3.0232 1.00000
212 -3.0199 1.00000
213 -3.0161 1.00000
214 -2.9991 1.00000
215 -2.9775 1.00000
216 -2.9245 1.00000
217 -2.7566 1.00000
218 -2.6440 1.00000
219 -2.6399 1.00000
220 -2.6390 1.00000
221 -2.6376 1.00000
222 -2.6351 1.00000
223 -2.6302 1.00000
224 -2.5649 1.00000
225 -2.5629 1.00000
226 -2.5607 1.00000
227 -2.5564 1.00000
228 -2.5560 1.00000
229 -2.5521 1.00000
230 -2.5389 1.00000
231 -2.5351 1.00000
232 -2.5301 1.00000
233 -2.4530 1.00000
234 -2.4438 1.00000
235 -2.4181 1.00000
236 -2.3787 1.00000
237 -2.3746 1.00000
238 -2.3686 1.00000
239 -2.3668 1.00000
240 -2.3645 1.00000
241 -2.3558 1.00000
242 -2.2834 1.00000
243 -2.2653 1.00000
244 -2.2611 1.00000
245 -2.2563 1.00000
246 -2.2542 1.00000
247 -2.1594 1.00000
248 -2.0029 1.00000
249 -1.9945 1.00000
250 -1.9915 1.00000
251 -1.9736 1.00000
252 -1.9728 1.00000
253 -1.9711 1.00000
254 -1.9199 1.00000
255 -1.9061 1.00000
256 -1.9001 1.00000
257 -1.8897 1.00000
258 -1.8782 1.00000
259 -1.8737 1.00000
260 -1.8720 1.00000
261 -1.8708 1.00000
262 -1.8395 1.00000
263 -1.8391 1.00000
264 -1.8359 1.00000
265 -1.8338 1.00000
266 -1.8328 1.00000
267 -1.8273 1.00000
268 -1.6957 1.00000
269 -1.6874 1.00000
270 -1.6849 1.00000
271 -1.6725 1.00000
272 -1.6708 1.00000
273 -1.6538 1.00000
274 -1.6517 1.00000
275 -1.6067 1.00000
276 -1.5948 1.00000
277 -1.5903 1.00000
278 -1.5868 1.00000
279 -1.5666 1.00000
280 -1.5484 1.00000
281 -1.5466 1.00000
282 -1.5391 1.00000
283 -1.5345 1.00000
284 -1.5320 1.00000
285 -1.5308 1.00000
286 -1.5253 1.00000
287 -1.4036 1.00000
288 -1.4030 1.00000
289 -1.3903 1.00000
290 -1.3879 1.00000
291 -1.3837 1.00000
292 -1.3814 1.00000
293 -1.3569 1.00000
294 -1.3346 1.00000
295 -1.2846 1.00000
296 -1.2800 1.00000
297 -1.2679 1.00000
298 -1.0942 1.00000
299 -1.0892 1.00000
300 -1.0603 1.00000
301 -0.8915 1.00000
302 -0.8823 1.00000
303 -0.8612 1.00000
304 -0.8548 1.00000
305 -0.8519 1.00000
306 -0.8484 1.00000
307 -0.8078 1.00000
308 -0.8057 1.00000
309 -0.7689 1.00000
310 -0.6678 1.00000
311 -0.6606 1.00000
312 -0.6575 1.00000
313 -0.6520 1.00000
314 -0.6494 1.00000
315 -0.5851 1.00000
316 -0.5576 1.00000
317 -0.5484 1.00000
318 -0.4840 1.00002
319 -0.4591 1.00031
320 -0.4569 1.00038
321 -0.4494 1.00079
322 -0.3526 0.94010
323 -0.3426 0.83970
324 -0.2976 0.15687
325 -0.2947 0.12456
326 -0.2807 0.01255
327 -0.2793 0.00543
328 -0.2777 -0.00183
329 -0.2754 -0.01070
330 -0.2749 -0.01238
331 -0.2717 -0.02184
332 -0.2693 -0.02685
333 -0.2684 -0.02848
334 -0.2673 -0.03014
335 -0.2493 -0.03106
336 -0.2319 -0.01579
337 -0.2290 -0.01354
338 -0.2265 -0.01173
339 -0.0795 -0.00000
340 -0.0761 -0.00000
341 -0.0636 -0.00000
342 -0.0554 -0.00000
343 -0.0533 -0.00000
344 -0.0505 -0.00000
345 -0.0467 -0.00000
346 -0.0465 -0.00000
347 -0.0277 -0.00000
348 -0.0261 -0.00000
349 -0.0221 -0.00000
350 -0.0182 -0.00000
351 -0.0158 -0.00000
352 -0.0131 -0.00000
353 0.1195 -0.00000
354 0.2395 -0.00000
355 0.2416 -0.00000
356 0.2451 -0.00000
357 0.2680 -0.00000
358 0.2701 -0.00000
359 0.2813 -0.00000
360 0.3839 -0.00000
361 0.6170 -0.00000
362 0.6212 -0.00000
363 0.6746 -0.00000
364 1.7310 0.00000
365 1.7319 0.00000
366 1.7337 0.00000
367 1.7361 0.00000
368 1.7371 0.00000
369 1.7380 0.00000
370 1.9605 0.00000
371 2.0181 0.00000
372 2.0480 0.00000
373 2.0563 0.00000
374 2.0698 0.00000
375 2.0730 0.00000
376 2.0823 0.00000
377 2.0869 0.00000
378 2.2123 0.00000
379 2.2493 0.00000
380 2.2534 0.00000
381 2.2631 0.00000
382 2.2699 0.00000
383 2.2756 0.00000
384 2.3062 0.00000
385 2.4021 0.00000
386 2.4066 0.00000
387 2.4427 0.00000
388 2.6213 0.00000
389 2.7507 0.00000
390 2.7576 0.00000
391 2.7629 0.00000
392 3.3565 0.00000
393 3.3817 0.00000
394 3.3867 0.00000
395 3.3938 0.00000
396 3.4095 0.00000
397 3.4953 0.00000
398 4.0988 0.00000
399 4.1806 0.00000
400 4.2626 0.00000
401 4.3651 0.00000
402 4.3909 0.00000
403 4.4576 0.00000
404 4.6512 0.00000
405 5.1524 0.00000
406 5.2054 0.00000
407 5.2106 0.00000
408 5.2328 0.00000
409 5.2601 0.00000
410 5.2680 0.00000
411 5.3159 0.00000
412 5.3643 0.00000
413 5.4705 0.00000
414 5.6249 0.00000
415 5.6434 0.00000
416 5.7144 0.00000
417 5.7413 0.00000
418 5.7723 0.00000
419 5.7945 0.00000
420 5.9170 0.00000
421 5.9650 0.00000
422 6.0575 0.00000
423 6.0952 0.00000
424 6.2093 0.00000
425 6.2471 0.00000
426 6.2984 0.00000
427 6.3220 0.00000
428 6.3744 0.00000
429 6.4084 0.00000
430 6.5930 0.00000
431 6.7018 0.00000
432 6.7948 0.00000
433 6.8093 0.00000
434 6.8619 0.00000
435 6.8970 0.00000
436 6.9320 0.00000
437 7.0385 0.00000
438 7.0539 0.00000
439 7.0688 0.00000
440 7.0817 0.00000
441 7.1697 0.00000
442 7.2140 0.00000
443 7.2936 0.00000
444 7.3422 0.00000
445 7.3808 0.00000
446 7.4115 0.00000
447 7.4675 0.00000
448 7.5071 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3731 1.00000
2 -22.6698 1.00000
3 -21.6745 1.00000
4 -20.6374 1.00000
5 -10.3823 1.00000
6 -10.2009 1.00000
7 -9.7052 1.00000
8 -9.6753 1.00000
9 -9.0239 1.00000
10 -8.4160 1.00000
11 -8.4131 1.00000
12 -8.3588 1.00000
13 -7.8522 1.00000
14 -7.7095 1.00000
15 -7.5251 1.00000
16 -7.5225 1.00000
17 -7.3937 1.00000
18 -7.2367 1.00000
19 -7.2209 1.00000
20 -7.1891 1.00000
21 -7.1874 1.00000
22 -7.1822 1.00000
23 -7.0347 1.00000
24 -7.0059 1.00000
25 -6.9618 1.00000
26 -6.9381 1.00000
27 -6.8469 1.00000
28 -6.8431 1.00000
29 -6.8076 1.00000
30 -6.7821 1.00000
31 -6.7751 1.00000
32 -6.6862 1.00000
33 -6.6763 1.00000
34 -6.6406 1.00000
35 -6.5653 1.00000
36 -6.5612 1.00000
37 -6.5475 1.00000
38 -6.4579 1.00000
39 -6.4450 1.00000
40 -6.4422 1.00000
41 -6.4231 1.00000
42 -6.4183 1.00000
43 -6.3288 1.00000
44 -6.3166 1.00000
45 -6.3000 1.00000
46 -6.2732 1.00000
47 -6.2493 1.00000
48 -6.2043 1.00000
49 -6.1978 1.00000
50 -6.1377 1.00000
51 -6.1357 1.00000
52 -6.1143 1.00000
53 -6.1093 1.00000
54 -6.0975 1.00000
55 -6.0972 1.00000
56 -6.0844 1.00000
57 -6.0625 1.00000
58 -6.0559 1.00000
59 -6.0451 1.00000
60 -6.0383 1.00000
61 -6.0342 1.00000
62 -6.0294 1.00000
63 -6.0274 1.00000
64 -6.0248 1.00000
65 -5.9597 1.00000
66 -5.9541 1.00000
67 -5.8993 1.00000
68 -5.8730 1.00000
69 -5.8518 1.00000
70 -5.8139 1.00000
71 -5.7785 1.00000
72 -5.7526 1.00000
73 -5.7067 1.00000
74 -5.6999 1.00000
75 -5.6985 1.00000
76 -5.6580 1.00000
77 -5.6141 1.00000
78 -5.6065 1.00000
79 -5.5013 1.00000
80 -5.4981 1.00000
81 -5.3939 1.00000
82 -5.3868 1.00000
83 -5.3385 1.00000
84 -5.3313 1.00000
85 -5.3042 1.00000
86 -5.2819 1.00000
87 -5.2686 1.00000
88 -5.1775 1.00000
89 -5.1713 1.00000
90 -5.1588 1.00000
91 -5.1540 1.00000
92 -5.1198 1.00000
93 -5.0971 1.00000
94 -5.0938 1.00000
95 -5.0848 1.00000
96 -5.0479 1.00000
97 -4.9974 1.00000
98 -4.9842 1.00000
99 -4.9541 1.00000
100 -4.9224 1.00000
101 -4.8959 1.00000
102 -4.8782 1.00000
103 -4.8647 1.00000
104 -4.8390 1.00000
105 -4.8322 1.00000
106 -4.8198 1.00000
107 -4.8100 1.00000
108 -4.7753 1.00000
109 -4.7134 1.00000
110 -4.7037 1.00000
111 -4.6832 1.00000
112 -4.6643 1.00000
113 -4.6494 1.00000
114 -4.6387 1.00000
115 -4.5943 1.00000
116 -4.5827 1.00000
117 -4.5499 1.00000
118 -4.4651 1.00000
119 -4.4526 1.00000
120 -4.4475 1.00000
121 -4.4183 1.00000
122 -4.4090 1.00000
123 -4.3646 1.00000
124 -4.3359 1.00000
125 -4.3300 1.00000
126 -4.2506 1.00000
127 -4.2489 1.00000
128 -4.2429 1.00000
129 -4.2392 1.00000
130 -4.2200 1.00000
131 -4.2061 1.00000
132 -4.1466 1.00000
133 -4.1410 1.00000
134 -4.1399 1.00000
135 -4.1300 1.00000
136 -4.1201 1.00000
137 -4.0861 1.00000
138 -4.0851 1.00000
139 -4.0726 1.00000
140 -4.0485 1.00000
141 -4.0439 1.00000
142 -4.0133 1.00000
143 -4.0107 1.00000
144 -3.9813 1.00000
145 -3.9585 1.00000
146 -3.9356 1.00000
147 -3.8621 1.00000
148 -3.8474 1.00000
149 -3.8382 1.00000
150 -3.8325 1.00000
151 -3.8230 1.00000
152 -3.8204 1.00000
153 -3.8009 1.00000
154 -3.7601 1.00000
155 -3.7503 1.00000
156 -3.7270 1.00000
157 -3.7102 1.00000
158 -3.7046 1.00000
159 -3.6878 1.00000
160 -3.6810 1.00000
161 -3.6451 1.00000
162 -3.6413 1.00000
163 -3.6370 1.00000
164 -3.6231 1.00000
165 -3.6192 1.00000
166 -3.6074 1.00000
167 -3.5859 1.00000
168 -3.5787 1.00000
169 -3.5742 1.00000
170 -3.5277 1.00000
171 -3.5205 1.00000
172 -3.5042 1.00000
173 -3.4890 1.00000
174 -3.4840 1.00000
175 -3.4767 1.00000
176 -3.4538 1.00000
177 -3.4483 1.00000
178 -3.4368 1.00000
179 -3.4341 1.00000
180 -3.4290 1.00000
181 -3.3754 1.00000
182 -3.3644 1.00000
183 -3.3400 1.00000
184 -3.3298 1.00000
185 -3.3213 1.00000
186 -3.3082 1.00000
187 -3.3047 1.00000
188 -3.2961 1.00000
189 -3.2881 1.00000
190 -3.2845 1.00000
191 -3.2734 1.00000
192 -3.2675 1.00000
193 -3.2562 1.00000
194 -3.2456 1.00000
195 -3.2379 1.00000
196 -3.2312 1.00000
197 -3.2115 1.00000
198 -3.1879 1.00000
199 -3.1721 1.00000
200 -3.0885 1.00000
201 -3.0701 1.00000
202 -3.0518 1.00000
203 -2.9942 1.00000
204 -2.9850 1.00000
205 -2.9758 1.00000
206 -2.9703 1.00000
207 -2.9597 1.00000
208 -2.9451 1.00000
209 -2.8744 1.00000
210 -2.8578 1.00000
211 -2.8518 1.00000
212 -2.8452 1.00000
213 -2.8381 1.00000
214 -2.7615 1.00000
215 -2.7014 1.00000
216 -2.6911 1.00000
217 -2.6871 1.00000
218 -2.6764 1.00000
219 -2.6629 1.00000
220 -2.6395 1.00000
221 -2.5303 1.00000
222 -2.5224 1.00000
223 -2.5170 1.00000
224 -2.5124 1.00000
225 -2.5062 1.00000
226 -2.5014 1.00000
227 -2.4974 1.00000
228 -2.4945 1.00000
229 -2.4913 1.00000
230 -2.4842 1.00000
231 -2.4766 1.00000
232 -2.4569 1.00000
233 -2.4240 1.00000
234 -2.4173 1.00000
235 -2.4054 1.00000
236 -2.3979 1.00000
237 -2.3176 1.00000
238 -2.3109 1.00000
239 -2.3012 1.00000
240 -2.2927 1.00000
241 -2.2578 1.00000
242 -2.2332 1.00000
243 -2.2276 1.00000
244 -2.1702 1.00000
245 -2.1226 1.00000
246 -2.1040 1.00000
247 -2.1006 1.00000
248 -2.0598 1.00000
249 -2.0464 1.00000
250 -2.0276 1.00000
251 -2.0214 1.00000
252 -1.9305 1.00000
253 -1.9221 1.00000
254 -1.9142 1.00000
255 -1.9037 1.00000
256 -1.8474 1.00000
257 -1.8406 1.00000
258 -1.7699 1.00000
259 -1.7238 1.00000
260 -1.7189 1.00000
261 -1.7118 1.00000
262 -1.7026 1.00000
263 -1.6910 1.00000
264 -1.6825 1.00000
265 -1.6656 1.00000
266 -1.6475 1.00000
267 -1.5677 1.00000
268 -1.5469 1.00000
269 -1.5331 1.00000
270 -1.5277 1.00000
271 -1.5263 1.00000
272 -1.5134 1.00000
273 -1.4816 1.00000
274 -1.4633 1.00000
275 -1.4508 1.00000
276 -1.4389 1.00000
277 -1.4312 1.00000
278 -1.4256 1.00000
279 -1.4212 1.00000
280 -1.4108 1.00000
281 -1.3956 1.00000
282 -1.3858 1.00000
283 -1.3615 1.00000
284 -1.3505 1.00000
285 -1.3315 1.00000
286 -1.3076 1.00000
287 -1.3028 1.00000
288 -1.2631 1.00000
289 -1.2499 1.00000
290 -1.2393 1.00000
291 -1.2341 1.00000
292 -1.1802 1.00000
293 -1.1743 1.00000
294 -1.1684 1.00000
295 -1.1642 1.00000
296 -1.1384 1.00000
297 -1.1056 1.00000
298 -1.0097 1.00000
299 -0.9944 1.00000
300 -0.9696 1.00000
301 -0.9605 1.00000
302 -0.9482 1.00000
303 -0.9412 1.00000
304 -0.9227 1.00000
305 -0.8959 1.00000
306 -0.8744 1.00000
307 -0.8368 1.00000
308 -0.8336 1.00000
309 -0.8111 1.00000
310 -0.7683 1.00000
311 -0.7589 1.00000
312 -0.7569 1.00000
313 -0.7338 1.00000
314 -0.7070 1.00000
315 -0.6876 1.00000
316 -0.6851 1.00000
317 -0.6428 1.00000
318 -0.6366 1.00000
319 -0.6289 1.00000
320 -0.6230 1.00000
321 -0.5765 1.00000
322 -0.5722 1.00000
323 -0.5395 1.00000
324 -0.5287 1.00000
325 -0.5100 1.00000
326 -0.5051 1.00000
327 -0.5020 1.00000
328 -0.4972 1.00000
329 -0.4884 1.00001
330 -0.4605 1.00027
331 -0.4562 1.00041
332 -0.4510 1.00068
333 -0.4485 1.00086
334 -0.4288 1.00441
335 -0.4257 1.00552
336 -0.3767 1.03389
337 -0.3407 0.81606
338 -0.3174 0.45233
339 -0.3082 0.30240
340 -0.2959 0.13804
341 -0.2561 -0.03499
342 -0.2516 -0.03272
343 -0.2460 -0.02834
344 -0.2442 -0.02678
345 -0.2345 -0.01795
346 -0.2310 -0.01502
347 -0.2149 -0.00560
348 -0.2140 -0.00525
349 -0.0880 -0.00000
350 -0.0650 -0.00000
351 -0.0539 -0.00000
352 -0.0151 -0.00000
353 -0.0061 -0.00000
354 0.0089 -0.00000
355 0.0148 -0.00000
356 0.0231 -0.00000
357 0.2207 -0.00000
358 0.3277 -0.00000
359 0.3450 -0.00000
360 0.3482 -0.00000
361 0.4587 -0.00000
362 0.5061 -0.00000
363 0.5159 -0.00000
364 0.5250 -0.00000
365 0.6294 -0.00000
366 1.1678 0.00000
367 1.2748 0.00000
368 1.2827 0.00000
369 1.3570 0.00000
370 1.4706 0.00000
371 1.5642 0.00000
372 1.6136 0.00000
373 1.6505 0.00000
374 1.6527 0.00000
375 1.7508 0.00000
376 1.8607 0.00000
377 1.9702 0.00000
378 1.9831 0.00000
379 2.1486 0.00000
380 2.1608 0.00000
381 2.5158 0.00000
382 2.6448 0.00000
383 2.6658 0.00000
384 2.6856 0.00000
385 2.7275 0.00000
386 2.8739 0.00000
387 2.9887 0.00000
388 3.1949 0.00000
389 3.1965 0.00000
390 3.2376 0.00000
391 3.2604 0.00000
392 3.6661 0.00000
393 3.7075 0.00000
394 3.7943 0.00000
395 3.8574 0.00000
396 3.9308 0.00000
397 3.9753 0.00000
398 4.0030 0.00000
399 4.1168 0.00000
400 4.1382 0.00000
401 4.5868 0.00000
402 4.9089 0.00000
403 4.9292 0.00000
404 4.9559 0.00000
405 5.0995 0.00000
406 5.1488 0.00000
407 5.2349 0.00000
408 5.2557 0.00000
409 5.3209 0.00000
410 5.3473 0.00000
411 5.3758 0.00000
412 5.4389 0.00000
413 5.6003 0.00000
414 5.6387 0.00000
415 5.6775 0.00000
416 5.7634 0.00000
417 5.8138 0.00000
418 5.8318 0.00000
419 5.8534 0.00000
420 5.8645 0.00000
421 5.8694 0.00000
422 5.8802 0.00000
423 5.9248 0.00000
424 5.9581 0.00000
425 6.0010 0.00000
426 6.0615 0.00000
427 6.2244 0.00000
428 6.2760 0.00000
429 6.3972 0.00000
430 6.4347 0.00000
431 6.5075 0.00000
432 6.5470 0.00000
433 6.5967 0.00000
434 6.6230 0.00000
435 6.6441 0.00000
436 6.6686 0.00000
437 6.6790 0.00000
438 6.7100 0.00000
439 6.7663 0.00000
440 6.8011 0.00000
441 6.8249 0.00000
442 6.8910 0.00000
443 6.9203 0.00000
444 7.0194 0.00000
445 7.0764 0.00000
446 7.1379 0.00000
447 7.2382 0.00000
448 7.3590 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3732 1.00000
2 -22.6698 1.00000
3 -21.6745 1.00000
4 -20.6374 1.00000
5 -10.3824 1.00000
6 -10.2008 1.00000
7 -9.7042 1.00000
8 -9.6762 1.00000
9 -9.0241 1.00000
10 -8.4164 1.00000
11 -8.4123 1.00000
12 -8.3587 1.00000
13 -7.8508 1.00000
14 -7.7122 1.00000
15 -7.5248 1.00000
16 -7.5217 1.00000
17 -7.3958 1.00000
18 -7.2364 1.00000
19 -7.2208 1.00000
20 -7.1889 1.00000
21 -7.1875 1.00000
22 -7.1835 1.00000
23 -7.0309 1.00000
24 -7.0053 1.00000
25 -6.9630 1.00000
26 -6.9381 1.00000
27 -6.8474 1.00000
28 -6.8427 1.00000
29 -6.8069 1.00000
30 -6.7817 1.00000
31 -6.7746 1.00000
32 -6.6868 1.00000
33 -6.6773 1.00000
34 -6.6415 1.00000
35 -6.5658 1.00000
36 -6.5608 1.00000
37 -6.5506 1.00000
38 -6.4584 1.00000
39 -6.4452 1.00000
40 -6.4421 1.00000
41 -6.4238 1.00000
42 -6.4169 1.00000
43 -6.3303 1.00000
44 -6.3168 1.00000
45 -6.3002 1.00000
46 -6.2730 1.00000
47 -6.2479 1.00000
48 -6.2026 1.00000
49 -6.1960 1.00000
50 -6.1374 1.00000
51 -6.1346 1.00000
52 -6.1143 1.00000
53 -6.1092 1.00000
54 -6.0977 1.00000
55 -6.0971 1.00000
56 -6.0844 1.00000
57 -6.0637 1.00000
58 -6.0564 1.00000
59 -6.0431 1.00000
60 -6.0375 1.00000
61 -6.0336 1.00000
62 -6.0302 1.00000
63 -6.0261 1.00000
64 -6.0198 1.00000
65 -5.9613 1.00000
66 -5.9530 1.00000
67 -5.9045 1.00000
68 -5.8737 1.00000
69 -5.8530 1.00000
70 -5.8137 1.00000
71 -5.7774 1.00000
72 -5.7523 1.00000
73 -5.7065 1.00000
74 -5.6993 1.00000
75 -5.6962 1.00000
76 -5.6571 1.00000
77 -5.6159 1.00000
78 -5.6075 1.00000
79 -5.5024 1.00000
80 -5.4986 1.00000
81 -5.3922 1.00000
82 -5.3886 1.00000
83 -5.3355 1.00000
84 -5.3313 1.00000
85 -5.2983 1.00000
86 -5.2820 1.00000
87 -5.2769 1.00000
88 -5.1776 1.00000
89 -5.1717 1.00000
90 -5.1595 1.00000
91 -5.1532 1.00000
92 -5.1089 1.00000
93 -5.0980 1.00000
94 -5.0863 1.00000
95 -5.0842 1.00000
96 -5.0699 1.00000
97 -4.9903 1.00000
98 -4.9833 1.00000
99 -4.9474 1.00000
100 -4.9234 1.00000
101 -4.9143 1.00000
102 -4.8806 1.00000
103 -4.8597 1.00000
104 -4.8376 1.00000
105 -4.8350 1.00000
106 -4.8225 1.00000
107 -4.8109 1.00000
108 -4.7557 1.00000
109 -4.7093 1.00000
110 -4.7063 1.00000
111 -4.6834 1.00000
112 -4.6736 1.00000
113 -4.6544 1.00000
114 -4.6360 1.00000
115 -4.5959 1.00000
116 -4.5840 1.00000
117 -4.5525 1.00000
118 -4.4605 1.00000
119 -4.4519 1.00000
120 -4.4474 1.00000
121 -4.4210 1.00000
122 -4.4085 1.00000
123 -4.3810 1.00000
124 -4.3337 1.00000
125 -4.3171 1.00000
126 -4.2518 1.00000
127 -4.2487 1.00000
128 -4.2411 1.00000
129 -4.2283 1.00000
130 -4.2203 1.00000
131 -4.2081 1.00000
132 -4.1481 1.00000
133 -4.1407 1.00000
134 -4.1367 1.00000
135 -4.1348 1.00000
136 -4.1167 1.00000
137 -4.0879 1.00000
138 -4.0809 1.00000
139 -4.0715 1.00000
140 -4.0554 1.00000
141 -4.0370 1.00000
142 -4.0157 1.00000
143 -4.0077 1.00000
144 -3.9725 1.00000
145 -3.9544 1.00000
146 -3.9461 1.00000
147 -3.8597 1.00000
148 -3.8483 1.00000
149 -3.8361 1.00000
150 -3.8328 1.00000
151 -3.8232 1.00000
152 -3.8211 1.00000
153 -3.7986 1.00000
154 -3.7582 1.00000
155 -3.7506 1.00000
156 -3.7277 1.00000
157 -3.7111 1.00000
158 -3.7061 1.00000
159 -3.6882 1.00000
160 -3.6807 1.00000
161 -3.6485 1.00000
162 -3.6426 1.00000
163 -3.6387 1.00000
164 -3.6258 1.00000
165 -3.6190 1.00000
166 -3.6090 1.00000
167 -3.5901 1.00000
168 -3.5835 1.00000
169 -3.5788 1.00000
170 -3.5280 1.00000
171 -3.5216 1.00000
172 -3.4999 1.00000
173 -3.4928 1.00000
174 -3.4849 1.00000
175 -3.4806 1.00000
176 -3.4560 1.00000
177 -3.4548 1.00000
178 -3.4393 1.00000
179 -3.4358 1.00000
180 -3.4302 1.00000
181 -3.3740 1.00000
182 -3.3622 1.00000
183 -3.3406 1.00000
184 -3.3275 1.00000
185 -3.3227 1.00000
186 -3.3077 1.00000
187 -3.3029 1.00000
188 -3.2960 1.00000
189 -3.2877 1.00000
190 -3.2820 1.00000
191 -3.2709 1.00000
192 -3.2601 1.00000
193 -3.2536 1.00000
194 -3.2443 1.00000
195 -3.2410 1.00000
196 -3.2297 1.00000
197 -3.2167 1.00000
198 -3.1859 1.00000
199 -3.1716 1.00000
200 -3.0829 1.00000
201 -3.0679 1.00000
202 -3.0615 1.00000
203 -2.9956 1.00000
204 -2.9825 1.00000
205 -2.9788 1.00000
206 -2.9697 1.00000
207 -2.9631 1.00000
208 -2.9365 1.00000
209 -2.8740 1.00000
210 -2.8578 1.00000
211 -2.8497 1.00000
212 -2.8437 1.00000
213 -2.8350 1.00000
214 -2.7611 1.00000
215 -2.7009 1.00000
216 -2.6918 1.00000
217 -2.6879 1.00000
218 -2.6790 1.00000
219 -2.6700 1.00000
220 -2.6376 1.00000
221 -2.5319 1.00000
222 -2.5224 1.00000
223 -2.5191 1.00000
224 -2.5126 1.00000
225 -2.5051 1.00000
226 -2.5007 1.00000
227 -2.4983 1.00000
228 -2.4958 1.00000
229 -2.4937 1.00000
230 -2.4910 1.00000
231 -2.4690 1.00000
232 -2.4583 1.00000
233 -2.4270 1.00000
234 -2.4147 1.00000
235 -2.4056 1.00000
236 -2.3958 1.00000
237 -2.3130 1.00000
238 -2.3079 1.00000
239 -2.3035 1.00000
240 -2.3020 1.00000
241 -2.2525 1.00000
242 -2.2322 1.00000
243 -2.2179 1.00000
244 -2.1655 1.00000
245 -2.1236 1.00000
246 -2.1077 1.00000
247 -2.1028 1.00000
248 -2.0559 1.00000
249 -2.0472 1.00000
250 -2.0252 1.00000
251 -2.0217 1.00000
252 -1.9276 1.00000
253 -1.9236 1.00000
254 -1.9196 1.00000
255 -1.9035 1.00000
256 -1.8446 1.00000
257 -1.8408 1.00000
258 -1.7681 1.00000
259 -1.7305 1.00000
260 -1.7183 1.00000
261 -1.7080 1.00000
262 -1.7055 1.00000
263 -1.6901 1.00000
264 -1.6826 1.00000
265 -1.6617 1.00000
266 -1.6482 1.00000
267 -1.5692 1.00000
268 -1.5488 1.00000
269 -1.5345 1.00000
270 -1.5292 1.00000
271 -1.5217 1.00000
272 -1.5165 1.00000
273 -1.4771 1.00000
274 -1.4620 1.00000
275 -1.4487 1.00000
276 -1.4417 1.00000
277 -1.4332 1.00000
278 -1.4278 1.00000
279 -1.4211 1.00000
280 -1.4104 1.00000
281 -1.3936 1.00000
282 -1.3902 1.00000
283 -1.3592 1.00000
284 -1.3535 1.00000
285 -1.3336 1.00000
286 -1.3099 1.00000
287 -1.2997 1.00000
288 -1.2622 1.00000
289 -1.2471 1.00000
290 -1.2402 1.00000
291 -1.2320 1.00000
292 -1.1774 1.00000
293 -1.1743 1.00000
294 -1.1685 1.00000
295 -1.1650 1.00000
296 -1.1390 1.00000
297 -1.1074 1.00000
298 -1.0082 1.00000
299 -0.9952 1.00000
300 -0.9673 1.00000
301 -0.9609 1.00000
302 -0.9468 1.00000
303 -0.9426 1.00000
304 -0.9236 1.00000
305 -0.8976 1.00000
306 -0.8720 1.00000
307 -0.8412 1.00000
308 -0.8351 1.00000
309 -0.8102 1.00000
310 -0.7697 1.00000
311 -0.7581 1.00000
312 -0.7565 1.00000
313 -0.7329 1.00000
314 -0.7075 1.00000
315 -0.6885 1.00000
316 -0.6830 1.00000
317 -0.6416 1.00000
318 -0.6368 1.00000
319 -0.6287 1.00000
320 -0.6254 1.00000
321 -0.5771 1.00000
322 -0.5715 1.00000
323 -0.5389 1.00000
324 -0.5323 1.00000
325 -0.5097 1.00000
326 -0.5056 1.00000
327 -0.5008 1.00000
328 -0.4983 1.00000
329 -0.4886 1.00001
330 -0.4585 1.00032
331 -0.4554 1.00044
332 -0.4524 1.00060
333 -0.4482 1.00088
334 -0.4278 1.00477
335 -0.4224 1.00692
336 -0.3757 1.03306
337 -0.3382 0.78336
338 -0.3152 0.41488
339 -0.3064 0.27561
340 -0.2939 0.11543
341 -0.2553 -0.03469
342 -0.2508 -0.03220
343 -0.2451 -0.02758
344 -0.2423 -0.02499
345 -0.2353 -0.01863
346 -0.2299 -0.01418
347 -0.2158 -0.00596
348 -0.2131 -0.00490
349 -0.0877 -0.00000
350 -0.0650 -0.00000
351 -0.0543 -0.00000
352 -0.0177 -0.00000
353 -0.0084 -0.00000
354 0.0073 -0.00000
355 0.0144 -0.00000
356 0.0226 -0.00000
357 0.2240 -0.00000
358 0.3286 -0.00000
359 0.3444 -0.00000
360 0.3486 -0.00000
361 0.4567 -0.00000
362 0.5070 -0.00000
363 0.5147 -0.00000
364 0.5279 -0.00000
365 0.6305 -0.00000
366 1.1649 0.00000
367 1.2749 0.00000
368 1.2829 0.00000
369 1.3625 0.00000
370 1.4661 0.00000
371 1.5618 0.00000
372 1.6097 0.00000
373 1.6505 0.00000
374 1.6523 0.00000
375 1.7477 0.00000
376 1.8680 0.00000
377 1.9708 0.00000
378 1.9793 0.00000
379 2.1506 0.00000
380 2.1568 0.00000
381 2.5142 0.00000
382 2.6457 0.00000
383 2.6661 0.00000
384 2.6767 0.00000
385 2.7365 0.00000
386 2.8804 0.00000
387 2.9699 0.00000
388 3.1955 0.00000
389 3.1968 0.00000
390 3.2354 0.00000
391 3.2629 0.00000
392 3.6608 0.00000
393 3.7053 0.00000
394 3.8211 0.00000
395 3.8559 0.00000
396 3.9171 0.00000
397 3.9740 0.00000
398 4.0186 0.00000
399 4.1196 0.00000
400 4.1338 0.00000
401 4.5483 0.00000
402 4.9239 0.00000
403 4.9290 0.00000
404 4.9953 0.00000
405 5.1114 0.00000
406 5.1335 0.00000
407 5.1552 0.00000
408 5.2828 0.00000
409 5.3346 0.00000
410 5.3403 0.00000
411 5.4139 0.00000
412 5.4519 0.00000
413 5.6047 0.00000
414 5.6319 0.00000
415 5.6926 0.00000
416 5.7405 0.00000
417 5.8125 0.00000
418 5.8481 0.00000
419 5.8594 0.00000
420 5.8633 0.00000
421 5.8727 0.00000
422 5.8875 0.00000
423 5.9278 0.00000
424 5.9762 0.00000
425 6.0118 0.00000
426 6.0474 0.00000
427 6.2193 0.00000
428 6.3209 0.00000
429 6.3589 0.00000
430 6.4106 0.00000
431 6.4753 0.00000
432 6.4963 0.00000
433 6.5696 0.00000
434 6.6399 0.00000
435 6.6537 0.00000
436 6.6623 0.00000
437 6.6911 0.00000
438 6.7161 0.00000
439 6.7608 0.00000
440 6.7913 0.00000
441 6.8362 0.00000
442 6.8730 0.00000
443 6.9723 0.00000
444 7.0634 0.00000
445 7.0925 0.00000
446 7.1414 0.00000
447 7.2700 0.00000
448 7.3224 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.3732 1.00000
2 -22.6698 1.00000
3 -21.6745 1.00000
4 -20.6375 1.00000
5 -10.3825 1.00000
6 -10.2009 1.00000
7 -9.7045 1.00000
8 -9.6761 1.00000
9 -9.0247 1.00000
10 -8.4145 1.00000
11 -8.4122 1.00000
12 -8.3593 1.00000
13 -7.8532 1.00000
14 -7.7091 1.00000
15 -7.5244 1.00000
16 -7.5209 1.00000
17 -7.3972 1.00000
18 -7.2359 1.00000
19 -7.2201 1.00000
20 -7.1897 1.00000
21 -7.1867 1.00000
22 -7.1862 1.00000
23 -7.0409 1.00000
24 -7.0024 1.00000
25 -6.9608 1.00000
26 -6.9384 1.00000
27 -6.8458 1.00000
28 -6.8443 1.00000
29 -6.8070 1.00000
30 -6.7801 1.00000
31 -6.7718 1.00000
32 -6.6875 1.00000
33 -6.6790 1.00000
34 -6.6405 1.00000
35 -6.5631 1.00000
36 -6.5621 1.00000
37 -6.5490 1.00000
38 -6.4540 1.00000
39 -6.4474 1.00000
40 -6.4436 1.00000
41 -6.4247 1.00000
42 -6.4212 1.00000
43 -6.3273 1.00000
44 -6.3187 1.00000
45 -6.2996 1.00000
46 -6.2733 1.00000
47 -6.2510 1.00000
48 -6.2014 1.00000
49 -6.1969 1.00000
50 -6.1331 1.00000
51 -6.1281 1.00000
52 -6.1146 1.00000
53 -6.1069 1.00000
54 -6.0980 1.00000
55 -6.0966 1.00000
56 -6.0831 1.00000
57 -6.0642 1.00000
58 -6.0549 1.00000
59 -6.0425 1.00000
60 -6.0376 1.00000
61 -6.0338 1.00000
62 -6.0293 1.00000
63 -6.0275 1.00000
64 -6.0250 1.00000
65 -5.9583 1.00000
66 -5.9555 1.00000
67 -5.9000 1.00000
68 -5.8725 1.00000
69 -5.8543 1.00000
70 -5.8171 1.00000
71 -5.7781 1.00000
72 -5.7498 1.00000
73 -5.7046 1.00000
74 -5.6998 1.00000
75 -5.6961 1.00000
76 -5.6558 1.00000
77 -5.6175 1.00000
78 -5.6093 1.00000
79 -5.4989 1.00000
80 -5.4968 1.00000
81 -5.3921 1.00000
82 -5.3870 1.00000
83 -5.3478 1.00000
84 -5.3351 1.00000
85 -5.3006 1.00000
86 -5.2827 1.00000
87 -5.2684 1.00000
88 -5.1852 1.00000
89 -5.1712 1.00000
90 -5.1621 1.00000
91 -5.1579 1.00000
92 -5.1130 1.00000
93 -5.1007 1.00000
94 -5.0911 1.00000
95 -5.0828 1.00000
96 -5.0472 1.00000
97 -5.0053 1.00000
98 -4.9876 1.00000
99 -4.9504 1.00000
100 -4.9251 1.00000
101 -4.8797 1.00000
102 -4.8719 1.00000
103 -4.8619 1.00000
104 -4.8369 1.00000
105 -4.8314 1.00000
106 -4.8190 1.00000
107 -4.8116 1.00000
108 -4.7777 1.00000
109 -4.7124 1.00000
110 -4.7037 1.00000
111 -4.6847 1.00000
112 -4.6826 1.00000
113 -4.6544 1.00000
114 -4.6344 1.00000
115 -4.5958 1.00000
116 -4.5801 1.00000
117 -4.5445 1.00000
118 -4.4691 1.00000
119 -4.4551 1.00000
120 -4.4518 1.00000
121 -4.4159 1.00000
122 -4.4047 1.00000
123 -4.3869 1.00000
124 -4.3288 1.00000
125 -4.3073 1.00000
126 -4.2523 1.00000
127 -4.2462 1.00000
128 -4.2387 1.00000
129 -4.2309 1.00000
130 -4.2211 1.00000
131 -4.2043 1.00000
132 -4.1420 1.00000
133 -4.1404 1.00000
134 -4.1322 1.00000
135 -4.1283 1.00000
136 -4.1230 1.00000
137 -4.0846 1.00000
138 -4.0785 1.00000
139 -4.0700 1.00000
140 -4.0584 1.00000
141 -4.0429 1.00000
142 -4.0204 1.00000
143 -4.0140 1.00000
144 -3.9810 1.00000
145 -3.9627 1.00000
146 -3.9429 1.00000
147 -3.8594 1.00000
148 -3.8443 1.00000
149 -3.8375 1.00000
150 -3.8305 1.00000
151 -3.8224 1.00000
152 -3.8198 1.00000
153 -3.7988 1.00000
154 -3.7496 1.00000
155 -3.7490 1.00000
156 -3.7284 1.00000
157 -3.7155 1.00000
158 -3.7108 1.00000
159 -3.6874 1.00000
160 -3.6785 1.00000
161 -3.6531 1.00000
162 -3.6449 1.00000
163 -3.6404 1.00000
164 -3.6293 1.00000
165 -3.6215 1.00000
166 -3.6126 1.00000
167 -3.5983 1.00000
168 -3.5883 1.00000
169 -3.5785 1.00000
170 -3.5324 1.00000
171 -3.5260 1.00000
172 -3.5038 1.00000
173 -3.4941 1.00000
174 -3.4847 1.00000
175 -3.4788 1.00000
176 -3.4616 1.00000
177 -3.4565 1.00000
178 -3.4414 1.00000
179 -3.4380 1.00000
180 -3.4303 1.00000
181 -3.3740 1.00000
182 -3.3655 1.00000
183 -3.3419 1.00000
184 -3.3229 1.00000
185 -3.3197 1.00000
186 -3.3071 1.00000
187 -3.3018 1.00000
188 -3.2907 1.00000
189 -3.2841 1.00000
190 -3.2806 1.00000
191 -3.2643 1.00000
192 -3.2584 1.00000
193 -3.2469 1.00000
194 -3.2419 1.00000
195 -3.2317 1.00000
196 -3.2299 1.00000
197 -3.2157 1.00000
198 -3.1928 1.00000
199 -3.1712 1.00000
200 -3.0747 1.00000
201 -3.0712 1.00000
202 -3.0565 1.00000
203 -2.9944 1.00000
204 -2.9858 1.00000
205 -2.9797 1.00000
206 -2.9666 1.00000
207 -2.9596 1.00000
208 -2.9459 1.00000
209 -2.8761 1.00000
210 -2.8589 1.00000
211 -2.8556 1.00000
212 -2.8474 1.00000
213 -2.8314 1.00000
214 -2.7617 1.00000
215 -2.6981 1.00000
216 -2.6943 1.00000
217 -2.6878 1.00000
218 -2.6811 1.00000
219 -2.6753 1.00000
220 -2.6263 1.00000
221 -2.5385 1.00000
222 -2.5236 1.00000
223 -2.5135 1.00000
224 -2.5120 1.00000
225 -2.5047 1.00000
226 -2.5006 1.00000
227 -2.4974 1.00000
228 -2.4952 1.00000
229 -2.4920 1.00000
230 -2.4898 1.00000
231 -2.4659 1.00000
232 -2.4587 1.00000
233 -2.4229 1.00000
234 -2.4133 1.00000
235 -2.4042 1.00000
236 -2.3939 1.00000
237 -2.3172 1.00000
238 -2.3107 1.00000
239 -2.3037 1.00000
240 -2.2998 1.00000
241 -2.2532 1.00000
242 -2.2274 1.00000
243 -2.2194 1.00000
244 -2.1667 1.00000
245 -2.1254 1.00000
246 -2.1079 1.00000
247 -2.0999 1.00000
248 -2.0477 1.00000
249 -2.0451 1.00000
250 -2.0324 1.00000
251 -2.0204 1.00000
252 -1.9291 1.00000
253 -1.9250 1.00000
254 -1.9156 1.00000
255 -1.9042 1.00000
256 -1.8439 1.00000
257 -1.8384 1.00000
258 -1.7619 1.00000
259 -1.7321 1.00000
260 -1.7229 1.00000
261 -1.7152 1.00000
262 -1.7012 1.00000
263 -1.6938 1.00000
264 -1.6812 1.00000
265 -1.6695 1.00000
266 -1.6483 1.00000
267 -1.5669 1.00000
268 -1.5434 1.00000
269 -1.5393 1.00000
270 -1.5261 1.00000
271 -1.5217 1.00000
272 -1.5204 1.00000
273 -1.4817 1.00000
274 -1.4577 1.00000
275 -1.4537 1.00000
276 -1.4385 1.00000
277 -1.4300 1.00000
278 -1.4234 1.00000
279 -1.4206 1.00000
280 -1.4085 1.00000
281 -1.3951 1.00000
282 -1.3908 1.00000
283 -1.3609 1.00000
284 -1.3496 1.00000
285 -1.3271 1.00000
286 -1.3097 1.00000
287 -1.3023 1.00000
288 -1.2698 1.00000
289 -1.2498 1.00000
290 -1.2384 1.00000
291 -1.2362 1.00000
292 -1.1747 1.00000
293 -1.1725 1.00000
294 -1.1681 1.00000
295 -1.1630 1.00000
296 -1.1386 1.00000
297 -1.1078 1.00000
298 -1.0071 1.00000
299 -0.9955 1.00000
300 -0.9773 1.00000
301 -0.9597 1.00000
302 -0.9460 1.00000
303 -0.9427 1.00000
304 -0.9145 1.00000
305 -0.8968 1.00000
306 -0.8751 1.00000
307 -0.8421 1.00000
308 -0.8321 1.00000
309 -0.8102 1.00000
310 -0.7691 1.00000
311 -0.7573 1.00000
312 -0.7563 1.00000
313 -0.7339 1.00000
314 -0.7084 1.00000
315 -0.6886 1.00000
316 -0.6859 1.00000
317 -0.6391 1.00000
318 -0.6356 1.00000
319 -0.6316 1.00000
320 -0.6271 1.00000
321 -0.5773 1.00000
322 -0.5720 1.00000
323 -0.5400 1.00000
324 -0.5308 1.00000
325 -0.5145 1.00000
326 -0.5069 1.00000
327 -0.5024 1.00000
328 -0.4980 1.00000
329 -0.4866 1.00001
330 -0.4583 1.00033
331 -0.4538 1.00052
332 -0.4503 1.00073
333 -0.4483 1.00087
334 -0.4267 1.00515
335 -0.4224 1.00692
336 -0.3777 1.03447
337 -0.3342 0.72720
338 -0.3128 0.37610
339 -0.3014 0.20463
340 -0.2962 0.14061
341 -0.2535 -0.03387
342 -0.2466 -0.02891
343 -0.2432 -0.02587
344 -0.2404 -0.02321
345 -0.2328 -0.01648
346 -0.2262 -0.01157
347 -0.2156 -0.00588
348 -0.2123 -0.00465
349 -0.0841 -0.00000
350 -0.0650 -0.00000
351 -0.0477 -0.00000
352 -0.0250 -0.00000
353 -0.0114 -0.00000
354 0.0027 -0.00000
355 0.0140 -0.00000
356 0.0172 -0.00000
357 0.2225 -0.00000
358 0.3337 -0.00000
359 0.3453 -0.00000
360 0.3483 -0.00000
361 0.4521 -0.00000
362 0.5019 -0.00000
363 0.5153 -0.00000
364 0.5262 -0.00000
365 0.6296 -0.00000
366 1.1668 0.00000
367 1.2795 0.00000
368 1.2827 0.00000
369 1.3531 0.00000
370 1.4629 0.00000
371 1.5586 0.00000
372 1.6181 0.00000
373 1.6496 0.00000
374 1.6521 0.00000
375 1.7462 0.00000
376 1.8735 0.00000
377 1.9695 0.00000
378 1.9751 0.00000
379 2.1490 0.00000
380 2.1556 0.00000
381 2.5109 0.00000
382 2.6494 0.00000
383 2.6597 0.00000
384 2.7024 0.00000
385 2.7163 0.00000
386 2.8540 0.00000
387 2.9979 0.00000
388 3.1959 0.00000
389 3.1985 0.00000
390 3.2313 0.00000
391 3.2627 0.00000
392 3.6601 0.00000
393 3.7207 0.00000
394 3.7931 0.00000
395 3.8423 0.00000
396 3.9385 0.00000
397 3.9728 0.00000
398 4.0018 0.00000
399 4.1134 0.00000
400 4.1479 0.00000
401 4.5721 0.00000
402 4.9152 0.00000
403 4.9317 0.00000
404 4.9879 0.00000
405 5.1083 0.00000
406 5.1537 0.00000
407 5.1904 0.00000
408 5.2760 0.00000
409 5.3267 0.00000
410 5.3579 0.00000
411 5.3778 0.00000
412 5.4477 0.00000
413 5.6043 0.00000
414 5.6404 0.00000
415 5.6796 0.00000
416 5.7237 0.00000
417 5.7984 0.00000
418 5.8404 0.00000
419 5.8580 0.00000
420 5.8657 0.00000
421 5.8720 0.00000
422 5.8868 0.00000
423 5.9103 0.00000
424 5.9671 0.00000
425 5.9983 0.00000
426 6.0467 0.00000
427 6.1923 0.00000
428 6.3153 0.00000
429 6.3800 0.00000
430 6.4122 0.00000
431 6.4893 0.00000
432 6.5570 0.00000
433 6.5843 0.00000
434 6.6098 0.00000
435 6.6501 0.00000
436 6.6619 0.00000
437 6.6779 0.00000
438 6.7195 0.00000
439 6.7771 0.00000
440 6.8005 0.00000
441 6.8147 0.00000
442 6.9009 0.00000
443 6.9359 0.00000
444 7.0399 0.00000
445 7.0860 0.00000
446 7.1520 0.00000
447 7.2313 0.00000
448 7.3308 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3732 1.00000
2 -22.6699 1.00000
3 -21.6746 1.00000
4 -20.6375 1.00000
5 -10.3824 1.00000
6 -10.2009 1.00000
7 -9.6775 1.00000
8 -9.2444 1.00000
9 -9.2414 1.00000
10 -9.2308 1.00000
11 -7.9625 1.00000
12 -7.9105 1.00000
13 -7.9054 1.00000
14 -7.8005 1.00000
15 -7.5487 1.00000
16 -7.5398 1.00000
17 -7.5333 1.00000
18 -7.1243 1.00000
19 -7.0716 1.00000
20 -7.0675 1.00000
21 -7.0635 1.00000
22 -7.0574 1.00000
23 -7.0497 1.00000
24 -6.9774 1.00000
25 -6.7883 1.00000
26 -6.7864 1.00000
27 -6.7783 1.00000
28 -6.7656 1.00000
29 -6.7583 1.00000
30 -6.7410 1.00000
31 -6.7078 1.00000
32 -6.7030 1.00000
33 -6.7012 1.00000
34 -6.6978 1.00000
35 -6.6964 1.00000
36 -6.6894 1.00000
37 -6.5721 1.00000
38 -6.5678 1.00000
39 -6.5616 1.00000
40 -6.5554 1.00000
41 -6.5481 1.00000
42 -6.5466 1.00000
43 -6.5053 1.00000
44 -6.5019 1.00000
45 -6.4933 1.00000
46 -6.2876 1.00000
47 -6.2623 1.00000
48 -6.2569 1.00000
49 -6.2546 1.00000
50 -6.2476 1.00000
51 -6.2406 1.00000
52 -6.2379 1.00000
53 -6.1333 1.00000
54 -6.1271 1.00000
55 -6.1211 1.00000
56 -6.1052 1.00000
57 -6.0724 1.00000
58 -6.0710 1.00000
59 -6.0686 1.00000
60 -6.0673 1.00000
61 -6.0658 1.00000
62 -6.0412 1.00000
63 -5.8750 1.00000
64 -5.7889 1.00000
65 -5.7739 1.00000
66 -5.7667 1.00000
67 -5.7620 1.00000
68 -5.7592 1.00000
69 -5.7582 1.00000
70 -5.7532 1.00000
71 -5.7505 1.00000
72 -5.7247 1.00000
73 -5.7121 1.00000
74 -5.7079 1.00000
75 -5.6785 1.00000
76 -5.6374 1.00000
77 -5.6351 1.00000
78 -5.6309 1.00000
79 -5.6012 1.00000
80 -5.5984 1.00000
81 -5.5917 1.00000
82 -5.5033 1.00000
83 -5.5002 1.00000
84 -5.4813 1.00000
85 -5.2921 1.00000
86 -5.2798 1.00000
87 -5.2733 1.00000
88 -5.2018 1.00000
89 -5.1590 1.00000
90 -5.1560 1.00000
91 -5.1515 1.00000
92 -5.1491 1.00000
93 -5.1476 1.00000
94 -5.1438 1.00000
95 -5.1364 1.00000
96 -5.1282 1.00000
97 -5.1207 1.00000
98 -5.0830 1.00000
99 -4.9992 1.00000
100 -4.9913 1.00000
101 -4.9891 1.00000
102 -4.9070 1.00000
103 -4.8880 1.00000
104 -4.8068 1.00000
105 -4.8010 1.00000
106 -4.7974 1.00000
107 -4.7822 1.00000
108 -4.7737 1.00000
109 -4.7665 1.00000
110 -4.7293 1.00000
111 -4.6354 1.00000
112 -4.6330 1.00000
113 -4.6159 1.00000
114 -4.5184 1.00000
115 -4.5125 1.00000
116 -4.4939 1.00000
117 -4.4337 1.00000
118 -4.4172 1.00000
119 -4.4142 1.00000
120 -4.4115 1.00000
121 -4.4085 1.00000
122 -4.4052 1.00000
123 -4.4022 1.00000
124 -4.3990 1.00000
125 -4.3972 1.00000
126 -4.3920 1.00000
127 -4.3905 1.00000
128 -4.3873 1.00000
129 -4.3328 1.00000
130 -4.1321 1.00000
131 -4.1062 1.00000
132 -4.1014 1.00000
133 -4.0870 1.00000
134 -4.0855 1.00000
135 -4.0791 1.00000
136 -4.0717 1.00000
137 -4.0682 1.00000
138 -4.0515 1.00000
139 -4.0387 1.00000
140 -4.0119 1.00000
141 -3.9368 1.00000
142 -3.9327 1.00000
143 -3.9235 1.00000
144 -3.9207 1.00000
145 -3.9139 1.00000
146 -3.9118 1.00000
147 -3.8446 1.00000
148 -3.8398 1.00000
149 -3.8387 1.00000
150 -3.8348 1.00000
151 -3.8336 1.00000
152 -3.8320 1.00000
153 -3.8217 1.00000
154 -3.8090 1.00000
155 -3.8040 1.00000
156 -3.7708 1.00000
157 -3.7607 1.00000
158 -3.7554 1.00000
159 -3.7538 1.00000
160 -3.7383 1.00000
161 -3.7319 1.00000
162 -3.6923 1.00000
163 -3.6808 1.00000
164 -3.6698 1.00000
165 -3.6110 1.00000
166 -3.6082 1.00000
167 -3.5707 1.00000
168 -3.5510 1.00000
169 -3.5470 1.00000
170 -3.5432 1.00000
171 -3.5415 1.00000
172 -3.5360 1.00000
173 -3.5326 1.00000
174 -3.5298 1.00000
175 -3.5256 1.00000
176 -3.5189 1.00000
177 -3.5068 1.00000
178 -3.5038 1.00000
179 -3.4889 1.00000
180 -3.4481 1.00000
181 -3.4460 1.00000
182 -3.4424 1.00000
183 -3.3975 1.00000
184 -3.3920 1.00000
185 -3.3798 1.00000
186 -3.3683 1.00000
187 -3.3657 1.00000
188 -3.3515 1.00000
189 -3.3126 1.00000
190 -3.3033 1.00000
191 -3.2623 1.00000
192 -3.2436 1.00000
193 -3.2232 1.00000
194 -3.2087 1.00000
195 -3.2022 1.00000
196 -3.1918 1.00000
197 -3.1122 1.00000
198 -3.1073 1.00000
199 -3.1051 1.00000
200 -3.0988 1.00000
201 -3.0922 1.00000
202 -3.0732 1.00000
203 -3.0387 1.00000
204 -3.0267 1.00000
205 -3.0012 1.00000
206 -2.9559 1.00000
207 -2.9382 1.00000
208 -2.9341 1.00000
209 -2.8393 1.00000
210 -2.8090 1.00000
211 -2.8038 1.00000
212 -2.7627 1.00000
213 -2.5575 1.00000
214 -2.5481 1.00000
215 -2.5337 1.00000
216 -2.4924 1.00000
217 -2.4853 1.00000
218 -2.4831 1.00000
219 -2.4765 1.00000
220 -2.4724 1.00000
221 -2.4674 1.00000
222 -2.4374 1.00000
223 -2.4308 1.00000
224 -2.4210 1.00000
225 -2.3805 1.00000
226 -2.3706 1.00000
227 -2.3625 1.00000
228 -2.3439 1.00000
229 -2.3351 1.00000
230 -2.3278 1.00000
231 -2.3188 1.00000
232 -2.3150 1.00000
233 -2.3073 1.00000
234 -2.2956 1.00000
235 -2.2856 1.00000
236 -2.2730 1.00000
237 -2.2683 1.00000
238 -2.2004 1.00000
239 -2.1945 1.00000
240 -2.1864 1.00000
241 -2.1782 1.00000
242 -2.1769 1.00000
243 -2.1736 1.00000
244 -2.1637 1.00000
245 -2.1479 1.00000
246 -2.1079 1.00000
247 -2.0513 1.00000
248 -2.0489 1.00000
249 -2.0398 1.00000
250 -2.0349 1.00000
251 -2.0320 1.00000
252 -2.0210 1.00000
253 -2.0075 1.00000
254 -1.9869 1.00000
255 -1.9810 1.00000
256 -1.9613 1.00000
257 -1.9594 1.00000
258 -1.9389 1.00000
259 -1.9339 1.00000
260 -1.9290 1.00000
261 -1.7231 1.00000
262 -1.6991 1.00000
263 -1.6815 1.00000
264 -1.5893 1.00000
265 -1.5839 1.00000
266 -1.5795 1.00000
267 -1.5455 1.00000
268 -1.5360 1.00000
269 -1.5296 1.00000
270 -1.5250 1.00000
271 -1.5216 1.00000
272 -1.4959 1.00000
273 -1.4536 1.00000
274 -1.4313 1.00000
275 -1.4165 1.00000
276 -1.3955 1.00000
277 -1.3246 1.00000
278 -1.3139 1.00000
279 -1.3071 1.00000
280 -1.3032 1.00000
281 -1.2982 1.00000
282 -1.2931 1.00000
283 -1.2906 1.00000
284 -1.2787 1.00000
285 -1.2497 1.00000
286 -1.2062 1.00000
287 -1.1862 1.00000
288 -1.1719 1.00000
289 -1.1642 1.00000
290 -1.1589 1.00000
291 -1.1521 1.00000
292 -1.1397 1.00000
293 -1.1307 1.00000
294 -1.1277 1.00000
295 -1.1257 1.00000
296 -1.1200 1.00000
297 -1.1064 1.00000
298 -1.0978 1.00000
299 -1.0957 1.00000
300 -1.0885 1.00000
301 -1.0496 1.00000
302 -1.0340 1.00000
303 -1.0039 1.00000
304 -0.9293 1.00000
305 -0.8655 1.00000
306 -0.8564 1.00000
307 -0.8467 1.00000
308 -0.8337 1.00000
309 -0.8297 1.00000
310 -0.7819 1.00000
311 -0.7456 1.00000
312 -0.7379 1.00000
313 -0.7292 1.00000
314 -0.6677 1.00000
315 -0.6563 1.00000
316 -0.6536 1.00000
317 -0.6495 1.00000
318 -0.6451 1.00000
319 -0.6270 1.00000
320 -0.6251 1.00000
321 -0.6160 1.00000
322 -0.5992 1.00000
323 -0.5639 1.00000
324 -0.5559 1.00000
325 -0.5517 1.00000
326 -0.5477 1.00000
327 -0.5408 1.00000
328 -0.5324 1.00000
329 -0.5261 1.00000
330 -0.5207 1.00000
331 -0.5093 1.00000
332 -0.5053 1.00000
333 -0.5029 1.00000
334 -0.4988 1.00000
335 -0.4950 1.00000
336 -0.4862 1.00001
337 -0.4825 1.00002
338 -0.4793 1.00003
339 -0.4768 1.00004
340 -0.4535 1.00054
341 -0.4454 1.00114
342 -0.4390 1.00198
343 -0.3302 0.66522
344 -0.2170 -0.00648
345 -0.2097 -0.00382
346 -0.2076 -0.00326
347 -0.2009 -0.00189
348 -0.1975 -0.00141
349 -0.1789 -0.00024
350 -0.1541 -0.00001
351 -0.1532 -0.00001
352 -0.1165 -0.00000
353 0.1119 -0.00000
354 0.1147 -0.00000
355 0.1293 -0.00000
356 0.1330 -0.00000
357 0.1339 -0.00000
358 0.1406 -0.00000
359 0.3356 -0.00000
360 0.3455 -0.00000
361 0.3547 -0.00000
362 0.3583 -0.00000
363 0.3623 -0.00000
364 0.3635 -0.00000
365 0.4743 -0.00000
366 0.4921 -0.00000
367 0.5620 -0.00000
368 0.8801 -0.00000
369 0.8983 -0.00000
370 1.0069 -0.00000
371 1.3902 0.00000
372 1.4013 0.00000
373 1.4108 0.00000
374 1.4223 0.00000
375 1.4258 0.00000
376 1.5769 0.00000
377 2.3284 0.00000
378 2.4467 0.00000
379 2.4865 0.00000
380 2.5466 0.00000
381 2.5782 0.00000
382 2.6598 0.00000
383 2.7679 0.00000
384 2.9661 0.00000
385 2.9700 0.00000
386 2.9722 0.00000
387 3.4347 0.00000
388 3.4397 0.00000
389 3.4477 0.00000
390 3.6614 0.00000
391 3.6741 0.00000
392 3.6926 0.00000
393 3.7135 0.00000
394 3.7211 0.00000
395 3.8549 0.00000
396 3.9007 0.00000
397 3.9100 0.00000
398 3.9219 0.00000
399 4.3113 0.00000
400 4.3203 0.00000
401 4.3310 0.00000
402 4.5622 0.00000
403 4.5936 0.00000
404 4.6179 0.00000
405 4.6348 0.00000
406 4.8438 0.00000
407 5.0514 0.00000
408 5.1844 0.00000
409 5.2809 0.00000
410 5.3196 0.00000
411 5.4052 0.00000
412 5.5680 0.00000
413 5.6777 0.00000
414 5.6936 0.00000
415 5.7103 0.00000
416 5.7377 0.00000
417 5.7873 0.00000
418 5.8259 0.00000
419 5.8823 0.00000
420 5.9091 0.00000
421 5.9577 0.00000
422 6.0741 0.00000
423 6.1249 0.00000
424 6.1973 0.00000
425 6.2846 0.00000
426 6.3145 0.00000
427 6.3442 0.00000
428 6.3557 0.00000
429 6.3811 0.00000
430 6.4049 0.00000
431 6.4517 0.00000
432 6.4941 0.00000
433 6.5048 0.00000
434 6.5168 0.00000
435 6.5463 0.00000
436 6.6020 0.00000
437 6.6918 0.00000
438 6.7251 0.00000
439 6.8434 0.00000
440 6.8703 0.00000
441 6.9078 0.00000
442 7.0369 0.00000
443 7.2040 0.00000
444 7.2785 0.00000
445 7.3392 0.00000
446 7.4388 0.00000
447 7.5202 0.00000
448 7.6375 0.00000
Fermi energy: -0.3202168078
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3732 1.00000
2 -22.6700 1.00000
3 -21.6747 1.00000
4 -20.6375 1.00000
5 -10.3826 1.00000
6 -10.2010 1.00000
7 -9.9468 1.00000
8 -9.6772 1.00000
9 -8.5981 1.00000
10 -8.1182 1.00000
11 -8.1129 1.00000
12 -8.1109 1.00000
13 -8.1066 1.00000
14 -8.1007 1.00000
15 -8.0991 1.00000
16 -7.8397 1.00000
17 -7.4692 1.00000
18 -7.4152 1.00000
19 -7.2116 1.00000
20 -7.1770 1.00000
21 -7.1728 1.00000
22 -7.1278 1.00000
23 -7.0339 1.00000
24 -7.0326 1.00000
25 -7.0313 1.00000
26 -7.0271 1.00000
27 -7.0256 1.00000
28 -7.0235 1.00000
29 -7.0221 1.00000
30 -7.0199 1.00000
31 -6.8762 1.00000
32 -6.5721 1.00000
33 -6.5682 1.00000
34 -6.5631 1.00000
35 -6.3023 1.00000
36 -6.2806 1.00000
37 -6.2801 1.00000
38 -6.2789 1.00000
39 -6.2674 1.00000
40 -6.2646 1.00000
41 -6.2624 1.00000
42 -6.2606 1.00000
43 -6.2585 1.00000
44 -6.2577 1.00000
45 -6.2568 1.00000
46 -6.2548 1.00000
47 -6.2543 1.00000
48 -6.2515 1.00000
49 -6.2503 1.00000
50 -6.2361 1.00000
51 -6.1726 1.00000
52 -6.1708 1.00000
53 -6.1662 1.00000
54 -6.1242 1.00000
55 -6.1220 1.00000
56 -6.1121 1.00000
57 -6.1082 1.00000
58 -6.1033 1.00000
59 -6.0997 1.00000
60 -6.0594 1.00000
61 -5.9571 1.00000
62 -5.9106 1.00000
63 -5.9074 1.00000
64 -5.9055 1.00000
65 -5.9002 1.00000
66 -5.8913 1.00000
67 -5.8290 1.00000
68 -5.7867 1.00000
69 -5.7837 1.00000
70 -5.7792 1.00000
71 -5.7775 1.00000
72 -5.7761 1.00000
73 -5.7360 1.00000
74 -5.4433 1.00000
75 -5.4341 1.00000
76 -5.4323 1.00000
77 -5.4310 1.00000
78 -5.4294 1.00000
79 -5.4271 1.00000
80 -5.3759 1.00000
81 -5.3530 1.00000
82 -5.3480 1.00000
83 -5.2895 1.00000
84 -5.2820 1.00000
85 -5.2785 1.00000
86 -5.2781 1.00000
87 -5.2773 1.00000
88 -5.2593 1.00000
89 -5.2423 1.00000
90 -5.2412 1.00000
91 -5.2367 1.00000
92 -5.2337 1.00000
93 -5.2296 1.00000
94 -5.2268 1.00000
95 -4.9722 1.00000
96 -4.8498 1.00000
97 -4.8375 1.00000
98 -4.8349 1.00000
99 -4.8314 1.00000
100 -4.8254 1.00000
101 -4.7992 1.00000
102 -4.7783 1.00000
103 -4.7765 1.00000
104 -4.7707 1.00000
105 -4.7678 1.00000
106 -4.7661 1.00000
107 -4.7647 1.00000
108 -4.7639 1.00000
109 -4.7595 1.00000
110 -4.7593 1.00000
111 -4.7552 1.00000
112 -4.7523 1.00000
113 -4.7181 1.00000
114 -4.6276 1.00000
115 -4.6208 1.00000
116 -4.6170 1.00000
117 -4.6141 1.00000
118 -4.6124 1.00000
119 -4.5519 1.00000
120 -4.4223 1.00000
121 -4.3495 1.00000
122 -4.3386 1.00000
123 -4.3339 1.00000
124 -4.3300 1.00000
125 -4.3269 1.00000
126 -4.3235 1.00000
127 -4.3201 1.00000
128 -4.3195 1.00000
129 -4.2709 1.00000
130 -4.2335 1.00000
131 -4.2281 1.00000
132 -4.2151 1.00000
133 -4.1852 1.00000
134 -4.1806 1.00000
135 -4.1678 1.00000
136 -4.1665 1.00000
137 -4.1631 1.00000
138 -4.1617 1.00000
139 -4.1373 1.00000
140 -4.0283 1.00000
141 -4.0194 1.00000
142 -4.0154 1.00000
143 -4.0113 1.00000
144 -4.0088 1.00000
145 -4.0037 1.00000
146 -4.0008 1.00000
147 -3.9968 1.00000
148 -3.9769 1.00000
149 -3.8906 1.00000
150 -3.8886 1.00000
151 -3.7980 1.00000
152 -3.7945 1.00000
153 -3.7895 1.00000
154 -3.7880 1.00000
155 -3.7835 1.00000
156 -3.7661 1.00000
157 -3.7097 1.00000
158 -3.7024 1.00000
159 -3.6989 1.00000
160 -3.5574 1.00000
161 -3.5427 1.00000
162 -3.5421 1.00000
163 -3.5393 1.00000
164 -3.5366 1.00000
165 -3.5274 1.00000
166 -3.4674 1.00000
167 -3.4562 1.00000
168 -3.4515 1.00000
169 -3.4486 1.00000
170 -3.4374 1.00000
171 -3.4319 1.00000
172 -3.4282 1.00000
173 -3.4255 1.00000
174 -3.3821 1.00000
175 -3.3780 1.00000
176 -3.3660 1.00000
177 -3.3563 1.00000
178 -3.3511 1.00000
179 -3.3487 1.00000
180 -3.3479 1.00000
181 -3.3451 1.00000
182 -3.3427 1.00000
183 -3.3415 1.00000
184 -3.3391 1.00000
185 -3.3369 1.00000
186 -3.3342 1.00000
187 -3.3302 1.00000
188 -3.3297 1.00000
189 -3.3236 1.00000
190 -3.3223 1.00000
191 -3.3196 1.00000
192 -3.3177 1.00000
193 -3.3067 1.00000
194 -3.2642 1.00000
195 -3.2072 1.00000
196 -3.2058 1.00000
197 -3.1975 1.00000
198 -3.1934 1.00000
199 -3.1913 1.00000
200 -3.1873 1.00000
201 -3.1453 1.00000
202 -3.1448 1.00000
203 -3.1373 1.00000
204 -3.1290 1.00000
205 -3.1234 1.00000
206 -3.1013 1.00000
207 -3.0902 1.00000
208 -3.0485 1.00000
209 -3.0446 1.00000
210 -3.0431 1.00000
211 -3.0232 1.00000
212 -3.0200 1.00000
213 -3.0161 1.00000
214 -2.9991 1.00000
215 -2.9775 1.00000
216 -2.9246 1.00000
217 -2.7566 1.00000
218 -2.6440 1.00000
219 -2.6399 1.00000
220 -2.6390 1.00000
221 -2.6376 1.00000
222 -2.6351 1.00000
223 -2.6302 1.00000
224 -2.5649 1.00000
225 -2.5629 1.00000
226 -2.5607 1.00000
227 -2.5564 1.00000
228 -2.5560 1.00000
229 -2.5521 1.00000
230 -2.5389 1.00000
231 -2.5351 1.00000
232 -2.5301 1.00000
233 -2.4531 1.00000
234 -2.4438 1.00000
235 -2.4181 1.00000
236 -2.3787 1.00000
237 -2.3746 1.00000
238 -2.3686 1.00000
239 -2.3669 1.00000
240 -2.3645 1.00000
241 -2.3558 1.00000
242 -2.2834 1.00000
243 -2.2654 1.00000
244 -2.2611 1.00000
245 -2.2563 1.00000
246 -2.2542 1.00000
247 -2.1594 1.00000
248 -2.0029 1.00000
249 -1.9945 1.00000
250 -1.9916 1.00000
251 -1.9736 1.00000
252 -1.9728 1.00000
253 -1.9711 1.00000
254 -1.9199 1.00000
255 -1.9061 1.00000
256 -1.9002 1.00000
257 -1.8897 1.00000
258 -1.8782 1.00000
259 -1.8737 1.00000
260 -1.8720 1.00000
261 -1.8708 1.00000
262 -1.8395 1.00000
263 -1.8391 1.00000
264 -1.8359 1.00000
265 -1.8338 1.00000
266 -1.8328 1.00000
267 -1.8273 1.00000
268 -1.6957 1.00000
269 -1.6874 1.00000
270 -1.6849 1.00000
271 -1.6725 1.00000
272 -1.6708 1.00000
273 -1.6538 1.00000
274 -1.6517 1.00000
275 -1.6067 1.00000
276 -1.5948 1.00000
277 -1.5903 1.00000
278 -1.5868 1.00000
279 -1.5666 1.00000
280 -1.5484 1.00000
281 -1.5466 1.00000
282 -1.5391 1.00000
283 -1.5345 1.00000
284 -1.5320 1.00000
285 -1.5308 1.00000
286 -1.5253 1.00000
287 -1.4036 1.00000
288 -1.4030 1.00000
289 -1.3904 1.00000
290 -1.3879 1.00000
291 -1.3837 1.00000
292 -1.3814 1.00000
293 -1.3570 1.00000
294 -1.3346 1.00000
295 -1.2846 1.00000
296 -1.2800 1.00000
297 -1.2679 1.00000
298 -1.0942 1.00000
299 -1.0892 1.00000
300 -1.0603 1.00000
301 -0.8915 1.00000
302 -0.8823 1.00000
303 -0.8612 1.00000
304 -0.8548 1.00000
305 -0.8520 1.00000
306 -0.8484 1.00000
307 -0.8078 1.00000
308 -0.8058 1.00000
309 -0.7689 1.00000
310 -0.6678 1.00000
311 -0.6607 1.00000
312 -0.6576 1.00000
313 -0.6520 1.00000
314 -0.6494 1.00000
315 -0.5851 1.00000
316 -0.5576 1.00000
317 -0.5484 1.00000
318 -0.4840 1.00002
319 -0.4591 1.00031
320 -0.4570 1.00038
321 -0.4494 1.00079
322 -0.3526 0.94021
323 -0.3426 0.83987
324 -0.2976 0.15707
325 -0.2947 0.12474
326 -0.2807 0.01262
327 -0.2793 0.00548
328 -0.2777 -0.00177
329 -0.2754 -0.01066
330 -0.2749 -0.01234
331 -0.2717 -0.02180
332 -0.2694 -0.02682
333 -0.2684 -0.02846
334 -0.2673 -0.03012
335 -0.2493 -0.03107
336 -0.2320 -0.01580
337 -0.2290 -0.01355
338 -0.2265 -0.01173
339 -0.0795 -0.00000
340 -0.0761 -0.00000
341 -0.0636 -0.00000
342 -0.0554 -0.00000
343 -0.0534 -0.00000
344 -0.0505 -0.00000
345 -0.0468 -0.00000
346 -0.0465 -0.00000
347 -0.0277 -0.00000
348 -0.0262 -0.00000
349 -0.0221 -0.00000
350 -0.0182 -0.00000
351 -0.0158 -0.00000
352 -0.0131 -0.00000
353 0.1194 -0.00000
354 0.2395 -0.00000
355 0.2416 -0.00000
356 0.2451 -0.00000
357 0.2680 -0.00000
358 0.2701 -0.00000
359 0.2813 -0.00000
360 0.3838 -0.00000
361 0.6170 -0.00000
362 0.6212 -0.00000
363 0.6746 -0.00000
364 1.7310 0.00000
365 1.7319 0.00000
366 1.7336 0.00000
367 1.7361 0.00000
368 1.7371 0.00000
369 1.7380 0.00000
370 1.9605 0.00000
371 2.0180 0.00000
372 2.0480 0.00000
373 2.0563 0.00000
374 2.0698 0.00000
375 2.0730 0.00000
376 2.0823 0.00000
377 2.0869 0.00000
378 2.2123 0.00000
379 2.2493 0.00000
380 2.2534 0.00000
381 2.2631 0.00000
382 2.2699 0.00000
383 2.2756 0.00000
384 2.3062 0.00000
385 2.4021 0.00000
386 2.4066 0.00000
387 2.4427 0.00000
388 2.6213 0.00000
389 2.7507 0.00000
390 2.7576 0.00000
391 2.7629 0.00000
392 3.3565 0.00000
393 3.3817 0.00000
394 3.3867 0.00000
395 3.3938 0.00000
396 3.4095 0.00000
397 3.4953 0.00000
398 4.0990 0.00000
399 4.1810 0.00000
400 4.2627 0.00000
401 4.3651 0.00000
402 4.3909 0.00000
403 4.4578 0.00000
404 4.6549 0.00000
405 5.1490 0.00000
406 5.2054 0.00000
407 5.2103 0.00000
408 5.2335 0.00000
409 5.2608 0.00000
410 5.2682 0.00000
411 5.3174 0.00000
412 5.3651 0.00000
413 5.4713 0.00000
414 5.6296 0.00000
415 5.6510 0.00000
416 5.7412 0.00000
417 5.7524 0.00000
418 5.7735 0.00000
419 5.8065 0.00000
420 5.9202 0.00000
421 5.9901 0.00000
422 6.0616 0.00000
423 6.0996 0.00000
424 6.2106 0.00000
425 6.2476 0.00000
426 6.3005 0.00000
427 6.3229 0.00000
428 6.3777 0.00000
429 6.4197 0.00000
430 6.5961 0.00000
431 6.7173 0.00000
432 6.8058 0.00000
433 6.8282 0.00000
434 6.8930 0.00000
435 6.9313 0.00000
436 6.9972 0.00000
437 7.0675 0.00000
438 7.1025 0.00000
439 7.3023 0.00000
440 7.3580 0.00000
441 7.3919 0.00000
442 7.4420 0.00000
443 7.4772 0.00000
444 7.5037 0.00000
445 7.5285 0.00000
446 7.5768 0.00000
447 7.6513 0.00000
448 8.7531 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3731 1.00000
2 -22.6698 1.00000
3 -21.6745 1.00000
4 -20.6374 1.00000
5 -10.3823 1.00000
6 -10.2009 1.00000
7 -9.7052 1.00000
8 -9.6753 1.00000
9 -9.0238 1.00000
10 -8.4160 1.00000
11 -8.4131 1.00000
12 -8.3588 1.00000
13 -7.8522 1.00000
14 -7.7095 1.00000
15 -7.5251 1.00000
16 -7.5225 1.00000
17 -7.3937 1.00000
18 -7.2367 1.00000
19 -7.2209 1.00000
20 -7.1891 1.00000
21 -7.1874 1.00000
22 -7.1822 1.00000
23 -7.0347 1.00000
24 -7.0059 1.00000
25 -6.9618 1.00000
26 -6.9381 1.00000
27 -6.8469 1.00000
28 -6.8431 1.00000
29 -6.8076 1.00000
30 -6.7821 1.00000
31 -6.7751 1.00000
32 -6.6862 1.00000
33 -6.6763 1.00000
34 -6.6406 1.00000
35 -6.5653 1.00000
36 -6.5612 1.00000
37 -6.5475 1.00000
38 -6.4580 1.00000
39 -6.4450 1.00000
40 -6.4422 1.00000
41 -6.4231 1.00000
42 -6.4183 1.00000
43 -6.3288 1.00000
44 -6.3166 1.00000
45 -6.3000 1.00000
46 -6.2732 1.00000
47 -6.2493 1.00000
48 -6.2043 1.00000
49 -6.1978 1.00000
50 -6.1377 1.00000
51 -6.1357 1.00000
52 -6.1143 1.00000
53 -6.1093 1.00000
54 -6.0975 1.00000
55 -6.0972 1.00000
56 -6.0845 1.00000
57 -6.0625 1.00000
58 -6.0560 1.00000
59 -6.0451 1.00000
60 -6.0383 1.00000
61 -6.0342 1.00000
62 -6.0294 1.00000
63 -6.0274 1.00000
64 -6.0248 1.00000
65 -5.9597 1.00000
66 -5.9541 1.00000
67 -5.8993 1.00000
68 -5.8730 1.00000
69 -5.8519 1.00000
70 -5.8139 1.00000
71 -5.7785 1.00000
72 -5.7526 1.00000
73 -5.7067 1.00000
74 -5.6999 1.00000
75 -5.6985 1.00000
76 -5.6580 1.00000
77 -5.6141 1.00000
78 -5.6065 1.00000
79 -5.5013 1.00000
80 -5.4981 1.00000
81 -5.3939 1.00000
82 -5.3868 1.00000
83 -5.3385 1.00000
84 -5.3313 1.00000
85 -5.3043 1.00000
86 -5.2819 1.00000
87 -5.2686 1.00000
88 -5.1775 1.00000
89 -5.1713 1.00000
90 -5.1588 1.00000
91 -5.1540 1.00000
92 -5.1198 1.00000
93 -5.0971 1.00000
94 -5.0938 1.00000
95 -5.0848 1.00000
96 -5.0479 1.00000
97 -4.9974 1.00000
98 -4.9842 1.00000
99 -4.9541 1.00000
100 -4.9224 1.00000
101 -4.8959 1.00000
102 -4.8782 1.00000
103 -4.8647 1.00000
104 -4.8390 1.00000
105 -4.8322 1.00000
106 -4.8198 1.00000
107 -4.8100 1.00000
108 -4.7753 1.00000
109 -4.7134 1.00000
110 -4.7037 1.00000
111 -4.6832 1.00000
112 -4.6643 1.00000
113 -4.6494 1.00000
114 -4.6387 1.00000
115 -4.5943 1.00000
116 -4.5827 1.00000
117 -4.5499 1.00000
118 -4.4651 1.00000
119 -4.4526 1.00000
120 -4.4475 1.00000
121 -4.4183 1.00000
122 -4.4090 1.00000
123 -4.3646 1.00000
124 -4.3359 1.00000
125 -4.3300 1.00000
126 -4.2506 1.00000
127 -4.2489 1.00000
128 -4.2429 1.00000
129 -4.2392 1.00000
130 -4.2200 1.00000
131 -4.2062 1.00000
132 -4.1466 1.00000
133 -4.1410 1.00000
134 -4.1399 1.00000
135 -4.1300 1.00000
136 -4.1201 1.00000
137 -4.0861 1.00000
138 -4.0851 1.00000
139 -4.0726 1.00000
140 -4.0485 1.00000
141 -4.0439 1.00000
142 -4.0133 1.00000
143 -4.0107 1.00000
144 -3.9814 1.00000
145 -3.9585 1.00000
146 -3.9356 1.00000
147 -3.8622 1.00000
148 -3.8475 1.00000
149 -3.8382 1.00000
150 -3.8325 1.00000
151 -3.8230 1.00000
152 -3.8204 1.00000
153 -3.8009 1.00000
154 -3.7601 1.00000
155 -3.7503 1.00000
156 -3.7270 1.00000
157 -3.7102 1.00000
158 -3.7046 1.00000
159 -3.6879 1.00000
160 -3.6810 1.00000
161 -3.6451 1.00000
162 -3.6413 1.00000
163 -3.6370 1.00000
164 -3.6231 1.00000
165 -3.6192 1.00000
166 -3.6074 1.00000
167 -3.5859 1.00000
168 -3.5787 1.00000
169 -3.5742 1.00000
170 -3.5277 1.00000
171 -3.5205 1.00000
172 -3.5042 1.00000
173 -3.4890 1.00000
174 -3.4840 1.00000
175 -3.4767 1.00000
176 -3.4539 1.00000
177 -3.4483 1.00000
178 -3.4368 1.00000
179 -3.4341 1.00000
180 -3.4290 1.00000
181 -3.3754 1.00000
182 -3.3644 1.00000
183 -3.3400 1.00000
184 -3.3298 1.00000
185 -3.3213 1.00000
186 -3.3083 1.00000
187 -3.3047 1.00000
188 -3.2961 1.00000
189 -3.2881 1.00000
190 -3.2845 1.00000
191 -3.2735 1.00000
192 -3.2675 1.00000
193 -3.2562 1.00000
194 -3.2456 1.00000
195 -3.2379 1.00000
196 -3.2312 1.00000
197 -3.2115 1.00000
198 -3.1879 1.00000
199 -3.1721 1.00000
200 -3.0885 1.00000
201 -3.0701 1.00000
202 -3.0518 1.00000
203 -2.9942 1.00000
204 -2.9850 1.00000
205 -2.9758 1.00000
206 -2.9703 1.00000
207 -2.9597 1.00000
208 -2.9451 1.00000
209 -2.8744 1.00000
210 -2.8578 1.00000
211 -2.8518 1.00000
212 -2.8452 1.00000
213 -2.8381 1.00000
214 -2.7615 1.00000
215 -2.7014 1.00000
216 -2.6911 1.00000
217 -2.6871 1.00000
218 -2.6764 1.00000
219 -2.6629 1.00000
220 -2.6395 1.00000
221 -2.5303 1.00000
222 -2.5224 1.00000
223 -2.5171 1.00000
224 -2.5125 1.00000
225 -2.5062 1.00000
226 -2.5014 1.00000
227 -2.4974 1.00000
228 -2.4945 1.00000
229 -2.4913 1.00000
230 -2.4842 1.00000
231 -2.4766 1.00000
232 -2.4569 1.00000
233 -2.4240 1.00000
234 -2.4173 1.00000
235 -2.4054 1.00000
236 -2.3979 1.00000
237 -2.3176 1.00000
238 -2.3109 1.00000
239 -2.3012 1.00000
240 -2.2927 1.00000
241 -2.2578 1.00000
242 -2.2332 1.00000
243 -2.2276 1.00000
244 -2.1702 1.00000
245 -2.1226 1.00000
246 -2.1040 1.00000
247 -2.1006 1.00000
248 -2.0598 1.00000
249 -2.0464 1.00000
250 -2.0276 1.00000
251 -2.0214 1.00000
252 -1.9305 1.00000
253 -1.9221 1.00000
254 -1.9142 1.00000
255 -1.9037 1.00000
256 -1.8474 1.00000
257 -1.8406 1.00000
258 -1.7699 1.00000
259 -1.7239 1.00000
260 -1.7189 1.00000
261 -1.7118 1.00000
262 -1.7026 1.00000
263 -1.6911 1.00000
264 -1.6825 1.00000
265 -1.6657 1.00000
266 -1.6475 1.00000
267 -1.5677 1.00000
268 -1.5469 1.00000
269 -1.5331 1.00000
270 -1.5277 1.00000
271 -1.5263 1.00000
272 -1.5134 1.00000
273 -1.4816 1.00000
274 -1.4633 1.00000
275 -1.4508 1.00000
276 -1.4389 1.00000
277 -1.4312 1.00000
278 -1.4256 1.00000
279 -1.4212 1.00000
280 -1.4108 1.00000
281 -1.3956 1.00000
282 -1.3858 1.00000
283 -1.3616 1.00000
284 -1.3505 1.00000
285 -1.3315 1.00000
286 -1.3077 1.00000
287 -1.3028 1.00000
288 -1.2631 1.00000
289 -1.2499 1.00000
290 -1.2393 1.00000
291 -1.2341 1.00000
292 -1.1802 1.00000
293 -1.1744 1.00000
294 -1.1684 1.00000
295 -1.1642 1.00000
296 -1.1384 1.00000
297 -1.1056 1.00000
298 -1.0097 1.00000
299 -0.9944 1.00000
300 -0.9696 1.00000
301 -0.9605 1.00000
302 -0.9482 1.00000
303 -0.9412 1.00000
304 -0.9227 1.00000
305 -0.8959 1.00000
306 -0.8744 1.00000
307 -0.8368 1.00000
308 -0.8336 1.00000
309 -0.8111 1.00000
310 -0.7684 1.00000
311 -0.7589 1.00000
312 -0.7569 1.00000
313 -0.7339 1.00000
314 -0.7070 1.00000
315 -0.6876 1.00000
316 -0.6851 1.00000
317 -0.6428 1.00000
318 -0.6366 1.00000
319 -0.6289 1.00000
320 -0.6230 1.00000
321 -0.5765 1.00000
322 -0.5722 1.00000
323 -0.5396 1.00000
324 -0.5287 1.00000
325 -0.5100 1.00000
326 -0.5051 1.00000
327 -0.5020 1.00000
328 -0.4972 1.00000
329 -0.4884 1.00001
330 -0.4605 1.00027
331 -0.4562 1.00041
332 -0.4510 1.00068
333 -0.4485 1.00086
334 -0.4288 1.00440
335 -0.4257 1.00551
336 -0.3767 1.03389
337 -0.3407 0.81625
338 -0.3174 0.45256
339 -0.3082 0.30262
340 -0.2960 0.13819
341 -0.2561 -0.03499
342 -0.2516 -0.03272
343 -0.2460 -0.02836
344 -0.2443 -0.02679
345 -0.2345 -0.01797
346 -0.2310 -0.01503
347 -0.2149 -0.00560
348 -0.2140 -0.00525
349 -0.0880 -0.00000
350 -0.0650 -0.00000
351 -0.0540 -0.00000
352 -0.0152 -0.00000
353 -0.0061 -0.00000
354 0.0089 -0.00000
355 0.0148 -0.00000
356 0.0231 -0.00000
357 0.2207 -0.00000
358 0.3277 -0.00000
359 0.3450 -0.00000
360 0.3482 -0.00000
361 0.4587 -0.00000
362 0.5061 -0.00000
363 0.5159 -0.00000
364 0.5250 -0.00000
365 0.6294 -0.00000
366 1.1678 0.00000
367 1.2748 0.00000
368 1.2827 0.00000
369 1.3570 0.00000
370 1.4706 0.00000
371 1.5642 0.00000
372 1.6136 0.00000
373 1.6504 0.00000
374 1.6526 0.00000
375 1.7508 0.00000
376 1.8607 0.00000
377 1.9702 0.00000
378 1.9831 0.00000
379 2.1486 0.00000
380 2.1608 0.00000
381 2.5158 0.00000
382 2.6448 0.00000
383 2.6658 0.00000
384 2.6856 0.00000
385 2.7275 0.00000
386 2.8739 0.00000
387 2.9887 0.00000
388 3.1949 0.00000
389 3.1965 0.00000
390 3.2376 0.00000
391 3.2603 0.00000
392 3.6661 0.00000
393 3.7075 0.00000
394 3.7943 0.00000
395 3.8574 0.00000
396 3.9308 0.00000
397 3.9753 0.00000
398 4.0030 0.00000
399 4.1168 0.00000
400 4.1382 0.00000
401 4.5893 0.00000
402 4.9095 0.00000
403 4.9293 0.00000
404 4.9569 0.00000
405 5.0996 0.00000
406 5.1490 0.00000
407 5.2365 0.00000
408 5.2586 0.00000
409 5.3176 0.00000
410 5.3473 0.00000
411 5.3759 0.00000
412 5.4404 0.00000
413 5.6012 0.00000
414 5.6388 0.00000
415 5.6784 0.00000
416 5.7845 0.00000
417 5.8207 0.00000
418 5.8334 0.00000
419 5.8542 0.00000
420 5.8647 0.00000
421 5.8699 0.00000
422 5.8808 0.00000
423 5.9281 0.00000
424 5.9698 0.00000
425 6.0034 0.00000
426 6.1021 0.00000
427 6.2409 0.00000
428 6.2862 0.00000
429 6.3965 0.00000
430 6.4440 0.00000
431 6.5167 0.00000
432 6.5896 0.00000
433 6.6115 0.00000
434 6.6288 0.00000
435 6.6563 0.00000
436 6.6737 0.00000
437 6.6820 0.00000
438 6.7177 0.00000
439 6.7742 0.00000
440 6.8137 0.00000
441 6.8434 0.00000
442 6.9725 0.00000
443 7.0505 0.00000
444 7.1622 0.00000
445 7.1826 0.00000
446 7.3181 0.00000
447 7.4242 0.00000
448 8.4691 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3732 1.00000
2 -22.6698 1.00000
3 -21.6745 1.00000
4 -20.6375 1.00000
5 -10.3824 1.00000
6 -10.2008 1.00000
7 -9.7042 1.00000
8 -9.6762 1.00000
9 -9.0241 1.00000
10 -8.4164 1.00000
11 -8.4123 1.00000
12 -8.3587 1.00000
13 -7.8508 1.00000
14 -7.7122 1.00000
15 -7.5248 1.00000
16 -7.5217 1.00000
17 -7.3958 1.00000
18 -7.2364 1.00000
19 -7.2208 1.00000
20 -7.1889 1.00000
21 -7.1875 1.00000
22 -7.1835 1.00000
23 -7.0309 1.00000
24 -7.0053 1.00000
25 -6.9630 1.00000
26 -6.9381 1.00000
27 -6.8474 1.00000
28 -6.8427 1.00000
29 -6.8069 1.00000
30 -6.7817 1.00000
31 -6.7746 1.00000
32 -6.6868 1.00000
33 -6.6773 1.00000
34 -6.6415 1.00000
35 -6.5658 1.00000
36 -6.5608 1.00000
37 -6.5506 1.00000
38 -6.4584 1.00000
39 -6.4452 1.00000
40 -6.4422 1.00000
41 -6.4238 1.00000
42 -6.4169 1.00000
43 -6.3303 1.00000
44 -6.3168 1.00000
45 -6.3002 1.00000
46 -6.2730 1.00000
47 -6.2479 1.00000
48 -6.2026 1.00000
49 -6.1960 1.00000
50 -6.1374 1.00000
51 -6.1346 1.00000
52 -6.1143 1.00000
53 -6.1092 1.00000
54 -6.0977 1.00000
55 -6.0971 1.00000
56 -6.0844 1.00000
57 -6.0637 1.00000
58 -6.0564 1.00000
59 -6.0431 1.00000
60 -6.0375 1.00000
61 -6.0336 1.00000
62 -6.0302 1.00000
63 -6.0261 1.00000
64 -6.0198 1.00000
65 -5.9613 1.00000
66 -5.9530 1.00000
67 -5.9045 1.00000
68 -5.8737 1.00000
69 -5.8530 1.00000
70 -5.8137 1.00000
71 -5.7774 1.00000
72 -5.7523 1.00000
73 -5.7065 1.00000
74 -5.6993 1.00000
75 -5.6962 1.00000
76 -5.6571 1.00000
77 -5.6159 1.00000
78 -5.6075 1.00000
79 -5.5024 1.00000
80 -5.4986 1.00000
81 -5.3922 1.00000
82 -5.3886 1.00000
83 -5.3355 1.00000
84 -5.3313 1.00000
85 -5.2983 1.00000
86 -5.2820 1.00000
87 -5.2769 1.00000
88 -5.1776 1.00000
89 -5.1718 1.00000
90 -5.1595 1.00000
91 -5.1532 1.00000
92 -5.1089 1.00000
93 -5.0980 1.00000
94 -5.0863 1.00000
95 -5.0842 1.00000
96 -5.0699 1.00000
97 -4.9903 1.00000
98 -4.9833 1.00000
99 -4.9474 1.00000
100 -4.9234 1.00000
101 -4.9143 1.00000
102 -4.8806 1.00000
103 -4.8597 1.00000
104 -4.8376 1.00000
105 -4.8351 1.00000
106 -4.8225 1.00000
107 -4.8109 1.00000
108 -4.7557 1.00000
109 -4.7093 1.00000
110 -4.7063 1.00000
111 -4.6834 1.00000
112 -4.6736 1.00000
113 -4.6544 1.00000
114 -4.6360 1.00000
115 -4.5959 1.00000
116 -4.5840 1.00000
117 -4.5525 1.00000
118 -4.4605 1.00000
119 -4.4519 1.00000
120 -4.4474 1.00000
121 -4.4210 1.00000
122 -4.4085 1.00000
123 -4.3810 1.00000
124 -4.3337 1.00000
125 -4.3171 1.00000
126 -4.2518 1.00000
127 -4.2487 1.00000
128 -4.2411 1.00000
129 -4.2283 1.00000
130 -4.2203 1.00000
131 -4.2081 1.00000
132 -4.1481 1.00000
133 -4.1407 1.00000
134 -4.1367 1.00000
135 -4.1349 1.00000
136 -4.1167 1.00000
137 -4.0879 1.00000
138 -4.0809 1.00000
139 -4.0715 1.00000
140 -4.0554 1.00000
141 -4.0370 1.00000
142 -4.0158 1.00000
143 -4.0077 1.00000
144 -3.9725 1.00000
145 -3.9544 1.00000
146 -3.9461 1.00000
147 -3.8597 1.00000
148 -3.8483 1.00000
149 -3.8361 1.00000
150 -3.8328 1.00000
151 -3.8232 1.00000
152 -3.8211 1.00000
153 -3.7986 1.00000
154 -3.7582 1.00000
155 -3.7506 1.00000
156 -3.7277 1.00000
157 -3.7111 1.00000
158 -3.7062 1.00000
159 -3.6882 1.00000
160 -3.6807 1.00000
161 -3.6485 1.00000
162 -3.6426 1.00000
163 -3.6387 1.00000
164 -3.6258 1.00000
165 -3.6190 1.00000
166 -3.6090 1.00000
167 -3.5901 1.00000
168 -3.5835 1.00000
169 -3.5788 1.00000
170 -3.5280 1.00000
171 -3.5217 1.00000
172 -3.4999 1.00000
173 -3.4928 1.00000
174 -3.4850 1.00000
175 -3.4806 1.00000
176 -3.4560 1.00000
177 -3.4548 1.00000
178 -3.4393 1.00000
179 -3.4358 1.00000
180 -3.4302 1.00000
181 -3.3740 1.00000
182 -3.3622 1.00000
183 -3.3406 1.00000
184 -3.3275 1.00000
185 -3.3227 1.00000
186 -3.3077 1.00000
187 -3.3029 1.00000
188 -3.2960 1.00000
189 -3.2878 1.00000
190 -3.2820 1.00000
191 -3.2709 1.00000
192 -3.2601 1.00000
193 -3.2536 1.00000
194 -3.2443 1.00000
195 -3.2410 1.00000
196 -3.2297 1.00000
197 -3.2167 1.00000
198 -3.1859 1.00000
199 -3.1716 1.00000
200 -3.0829 1.00000
201 -3.0679 1.00000
202 -3.0615 1.00000
203 -2.9956 1.00000
204 -2.9826 1.00000
205 -2.9788 1.00000
206 -2.9697 1.00000
207 -2.9631 1.00000
208 -2.9365 1.00000
209 -2.8740 1.00000
210 -2.8578 1.00000
211 -2.8497 1.00000
212 -2.8437 1.00000
213 -2.8350 1.00000
214 -2.7611 1.00000
215 -2.7009 1.00000
216 -2.6919 1.00000
217 -2.6879 1.00000
218 -2.6791 1.00000
219 -2.6700 1.00000
220 -2.6376 1.00000
221 -2.5319 1.00000
222 -2.5224 1.00000
223 -2.5191 1.00000
224 -2.5126 1.00000
225 -2.5051 1.00000
226 -2.5007 1.00000
227 -2.4983 1.00000
228 -2.4958 1.00000
229 -2.4937 1.00000
230 -2.4911 1.00000
231 -2.4690 1.00000
232 -2.4583 1.00000
233 -2.4270 1.00000
234 -2.4147 1.00000
235 -2.4056 1.00000
236 -2.3958 1.00000
237 -2.3130 1.00000
238 -2.3079 1.00000
239 -2.3035 1.00000
240 -2.3020 1.00000
241 -2.2525 1.00000
242 -2.2322 1.00000
243 -2.2179 1.00000
244 -2.1655 1.00000
245 -2.1236 1.00000
246 -2.1077 1.00000
247 -2.1028 1.00000
248 -2.0559 1.00000
249 -2.0472 1.00000
250 -2.0252 1.00000
251 -2.0217 1.00000
252 -1.9276 1.00000
253 -1.9236 1.00000
254 -1.9197 1.00000
255 -1.9035 1.00000
256 -1.8446 1.00000
257 -1.8408 1.00000
258 -1.7681 1.00000
259 -1.7305 1.00000
260 -1.7183 1.00000
261 -1.7080 1.00000
262 -1.7055 1.00000
263 -1.6901 1.00000
264 -1.6826 1.00000
265 -1.6617 1.00000
266 -1.6482 1.00000
267 -1.5692 1.00000
268 -1.5488 1.00000
269 -1.5345 1.00000
270 -1.5292 1.00000
271 -1.5218 1.00000
272 -1.5165 1.00000
273 -1.4771 1.00000
274 -1.4620 1.00000
275 -1.4487 1.00000
276 -1.4417 1.00000
277 -1.4332 1.00000
278 -1.4278 1.00000
279 -1.4211 1.00000
280 -1.4104 1.00000
281 -1.3936 1.00000
282 -1.3902 1.00000
283 -1.3592 1.00000
284 -1.3535 1.00000
285 -1.3336 1.00000
286 -1.3099 1.00000
287 -1.2997 1.00000
288 -1.2622 1.00000
289 -1.2471 1.00000
290 -1.2402 1.00000
291 -1.2321 1.00000
292 -1.1774 1.00000
293 -1.1743 1.00000
294 -1.1685 1.00000
295 -1.1650 1.00000
296 -1.1390 1.00000
297 -1.1074 1.00000
298 -1.0082 1.00000
299 -0.9952 1.00000
300 -0.9673 1.00000
301 -0.9609 1.00000
302 -0.9468 1.00000
303 -0.9426 1.00000
304 -0.9236 1.00000
305 -0.8976 1.00000
306 -0.8720 1.00000
307 -0.8412 1.00000
308 -0.8351 1.00000
309 -0.8102 1.00000
310 -0.7697 1.00000
311 -0.7581 1.00000
312 -0.7565 1.00000
313 -0.7329 1.00000
314 -0.7076 1.00000
315 -0.6885 1.00000
316 -0.6830 1.00000
317 -0.6416 1.00000
318 -0.6368 1.00000
319 -0.6287 1.00000
320 -0.6255 1.00000
321 -0.5772 1.00000
322 -0.5715 1.00000
323 -0.5389 1.00000
324 -0.5323 1.00000
325 -0.5097 1.00000
326 -0.5056 1.00000
327 -0.5008 1.00000
328 -0.4983 1.00000
329 -0.4886 1.00001
330 -0.4586 1.00032
331 -0.4554 1.00044
332 -0.4524 1.00060
333 -0.4482 1.00088
334 -0.4278 1.00476
335 -0.4224 1.00691
336 -0.3757 1.03307
337 -0.3382 0.78356
338 -0.3152 0.41510
339 -0.3064 0.27582
340 -0.2939 0.11557
341 -0.2553 -0.03469
342 -0.2508 -0.03221
343 -0.2451 -0.02759
344 -0.2423 -0.02500
345 -0.2353 -0.01864
346 -0.2299 -0.01419
347 -0.2158 -0.00596
348 -0.2131 -0.00490
349 -0.0877 -0.00000
350 -0.0650 -0.00000
351 -0.0543 -0.00000
352 -0.0177 -0.00000
353 -0.0084 -0.00000
354 0.0073 -0.00000
355 0.0144 -0.00000
356 0.0226 -0.00000
357 0.2240 -0.00000
358 0.3286 -0.00000
359 0.3444 -0.00000
360 0.3486 -0.00000
361 0.4567 -0.00000
362 0.5070 -0.00000
363 0.5147 -0.00000
364 0.5279 -0.00000
365 0.6305 -0.00000
366 1.1649 0.00000
367 1.2749 0.00000
368 1.2829 0.00000
369 1.3625 0.00000
370 1.4661 0.00000
371 1.5618 0.00000
372 1.6097 0.00000
373 1.6505 0.00000
374 1.6523 0.00000
375 1.7477 0.00000
376 1.8680 0.00000
377 1.9708 0.00000
378 1.9793 0.00000
379 2.1506 0.00000
380 2.1568 0.00000
381 2.5142 0.00000
382 2.6457 0.00000
383 2.6661 0.00000
384 2.6767 0.00000
385 2.7365 0.00000
386 2.8804 0.00000
387 2.9699 0.00000
388 3.1955 0.00000
389 3.1968 0.00000
390 3.2354 0.00000
391 3.2629 0.00000
392 3.6608 0.00000
393 3.7053 0.00000
394 3.8212 0.00000
395 3.8559 0.00000
396 3.9171 0.00000
397 3.9740 0.00000
398 4.0186 0.00000
399 4.1196 0.00000
400 4.1339 0.00000
401 4.5507 0.00000
402 4.9239 0.00000
403 4.9290 0.00000
404 4.9966 0.00000
405 5.1122 0.00000
406 5.1338 0.00000
407 5.1584 0.00000
408 5.2847 0.00000
409 5.3301 0.00000
410 5.3399 0.00000
411 5.4142 0.00000
412 5.4534 0.00000
413 5.6058 0.00000
414 5.6333 0.00000
415 5.6996 0.00000
416 5.7474 0.00000
417 5.8139 0.00000
418 5.8523 0.00000
419 5.8599 0.00000
420 5.8659 0.00000
421 5.8740 0.00000
422 5.8921 0.00000
423 5.9283 0.00000
424 5.9874 0.00000
425 6.0176 0.00000
426 6.0883 0.00000
427 6.2321 0.00000
428 6.3234 0.00000
429 6.3735 0.00000
430 6.4187 0.00000
431 6.4888 0.00000
432 6.5161 0.00000
433 6.6084 0.00000
434 6.6418 0.00000
435 6.6583 0.00000
436 6.6723 0.00000
437 6.6965 0.00000
438 6.7233 0.00000
439 6.7720 0.00000
440 6.7945 0.00000
441 6.8400 0.00000
442 6.9150 0.00000
443 7.0460 0.00000
444 7.1139 0.00000
445 7.1738 0.00000
446 7.2000 0.00000
447 7.3476 0.00000
448 7.7327 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.3732 1.00000
2 -22.6698 1.00000
3 -21.6745 1.00000
4 -20.6375 1.00000
5 -10.3825 1.00000
6 -10.2009 1.00000
7 -9.7044 1.00000
8 -9.6761 1.00000
9 -9.0247 1.00000
10 -8.4145 1.00000
11 -8.4122 1.00000
12 -8.3593 1.00000
13 -7.8532 1.00000
14 -7.7091 1.00000
15 -7.5244 1.00000
16 -7.5209 1.00000
17 -7.3972 1.00000
18 -7.2359 1.00000
19 -7.2201 1.00000
20 -7.1897 1.00000
21 -7.1867 1.00000
22 -7.1862 1.00000
23 -7.0409 1.00000
24 -7.0024 1.00000
25 -6.9608 1.00000
26 -6.9384 1.00000
27 -6.8458 1.00000
28 -6.8443 1.00000
29 -6.8070 1.00000
30 -6.7801 1.00000
31 -6.7718 1.00000
32 -6.6875 1.00000
33 -6.6790 1.00000
34 -6.6405 1.00000
35 -6.5631 1.00000
36 -6.5621 1.00000
37 -6.5490 1.00000
38 -6.4540 1.00000
39 -6.4474 1.00000
40 -6.4436 1.00000
41 -6.4247 1.00000
42 -6.4212 1.00000
43 -6.3273 1.00000
44 -6.3187 1.00000
45 -6.2996 1.00000
46 -6.2733 1.00000
47 -6.2510 1.00000
48 -6.2014 1.00000
49 -6.1969 1.00000
50 -6.1331 1.00000
51 -6.1281 1.00000
52 -6.1146 1.00000
53 -6.1069 1.00000
54 -6.0980 1.00000
55 -6.0966 1.00000
56 -6.0831 1.00000
57 -6.0642 1.00000
58 -6.0549 1.00000
59 -6.0425 1.00000
60 -6.0376 1.00000
61 -6.0338 1.00000
62 -6.0293 1.00000
63 -6.0275 1.00000
64 -6.0250 1.00000
65 -5.9583 1.00000
66 -5.9555 1.00000
67 -5.9000 1.00000
68 -5.8725 1.00000
69 -5.8543 1.00000
70 -5.8171 1.00000
71 -5.7781 1.00000
72 -5.7498 1.00000
73 -5.7046 1.00000
74 -5.6998 1.00000
75 -5.6961 1.00000
76 -5.6558 1.00000
77 -5.6175 1.00000
78 -5.6093 1.00000
79 -5.4989 1.00000
80 -5.4968 1.00000
81 -5.3921 1.00000
82 -5.3871 1.00000
83 -5.3478 1.00000
84 -5.3351 1.00000
85 -5.3006 1.00000
86 -5.2827 1.00000
87 -5.2684 1.00000
88 -5.1852 1.00000
89 -5.1712 1.00000
90 -5.1621 1.00000
91 -5.1579 1.00000
92 -5.1130 1.00000
93 -5.1007 1.00000
94 -5.0911 1.00000
95 -5.0828 1.00000
96 -5.0472 1.00000
97 -5.0053 1.00000
98 -4.9876 1.00000
99 -4.9504 1.00000
100 -4.9251 1.00000
101 -4.8797 1.00000
102 -4.8719 1.00000
103 -4.8619 1.00000
104 -4.8369 1.00000
105 -4.8314 1.00000
106 -4.8190 1.00000
107 -4.8116 1.00000
108 -4.7777 1.00000
109 -4.7124 1.00000
110 -4.7038 1.00000
111 -4.6847 1.00000
112 -4.6826 1.00000
113 -4.6544 1.00000
114 -4.6344 1.00000
115 -4.5958 1.00000
116 -4.5801 1.00000
117 -4.5445 1.00000
118 -4.4691 1.00000
119 -4.4551 1.00000
120 -4.4518 1.00000
121 -4.4159 1.00000
122 -4.4047 1.00000
123 -4.3869 1.00000
124 -4.3288 1.00000
125 -4.3073 1.00000
126 -4.2524 1.00000
127 -4.2462 1.00000
128 -4.2387 1.00000
129 -4.2309 1.00000
130 -4.2211 1.00000
131 -4.2043 1.00000
132 -4.1420 1.00000
133 -4.1404 1.00000
134 -4.1322 1.00000
135 -4.1283 1.00000
136 -4.1230 1.00000
137 -4.0846 1.00000
138 -4.0785 1.00000
139 -4.0700 1.00000
140 -4.0584 1.00000
141 -4.0429 1.00000
142 -4.0204 1.00000
143 -4.0140 1.00000
144 -3.9810 1.00000
145 -3.9627 1.00000
146 -3.9429 1.00000
147 -3.8594 1.00000
148 -3.8443 1.00000
149 -3.8375 1.00000
150 -3.8305 1.00000
151 -3.8224 1.00000
152 -3.8198 1.00000
153 -3.7988 1.00000
154 -3.7496 1.00000
155 -3.7490 1.00000
156 -3.7284 1.00000
157 -3.7155 1.00000
158 -3.7108 1.00000
159 -3.6875 1.00000
160 -3.6785 1.00000
161 -3.6531 1.00000
162 -3.6449 1.00000
163 -3.6404 1.00000
164 -3.6293 1.00000
165 -3.6215 1.00000
166 -3.6126 1.00000
167 -3.5983 1.00000
168 -3.5883 1.00000
169 -3.5785 1.00000
170 -3.5324 1.00000
171 -3.5260 1.00000
172 -3.5038 1.00000
173 -3.4941 1.00000
174 -3.4847 1.00000
175 -3.4788 1.00000
176 -3.4616 1.00000
177 -3.4566 1.00000
178 -3.4415 1.00000
179 -3.4380 1.00000
180 -3.4303 1.00000
181 -3.3740 1.00000
182 -3.3655 1.00000
183 -3.3419 1.00000
184 -3.3229 1.00000
185 -3.3197 1.00000
186 -3.3071 1.00000
187 -3.3018 1.00000
188 -3.2907 1.00000
189 -3.2841 1.00000
190 -3.2806 1.00000
191 -3.2643 1.00000
192 -3.2584 1.00000
193 -3.2469 1.00000
194 -3.2419 1.00000
195 -3.2317 1.00000
196 -3.2299 1.00000
197 -3.2158 1.00000
198 -3.1928 1.00000
199 -3.1712 1.00000
200 -3.0747 1.00000
201 -3.0712 1.00000
202 -3.0566 1.00000
203 -2.9944 1.00000
204 -2.9858 1.00000
205 -2.9797 1.00000
206 -2.9666 1.00000
207 -2.9596 1.00000
208 -2.9459 1.00000
209 -2.8761 1.00000
210 -2.8589 1.00000
211 -2.8556 1.00000
212 -2.8474 1.00000
213 -2.8314 1.00000
214 -2.7617 1.00000
215 -2.6981 1.00000
216 -2.6943 1.00000
217 -2.6878 1.00000
218 -2.6811 1.00000
219 -2.6754 1.00000
220 -2.6263 1.00000
221 -2.5385 1.00000
222 -2.5237 1.00000
223 -2.5135 1.00000
224 -2.5121 1.00000
225 -2.5047 1.00000
226 -2.5007 1.00000
227 -2.4974 1.00000
228 -2.4952 1.00000
229 -2.4920 1.00000
230 -2.4898 1.00000
231 -2.4659 1.00000
232 -2.4587 1.00000
233 -2.4229 1.00000
234 -2.4134 1.00000
235 -2.4042 1.00000
236 -2.3939 1.00000
237 -2.3172 1.00000
238 -2.3107 1.00000
239 -2.3037 1.00000
240 -2.2998 1.00000
241 -2.2532 1.00000
242 -2.2274 1.00000
243 -2.2194 1.00000
244 -2.1667 1.00000
245 -2.1254 1.00000
246 -2.1079 1.00000
247 -2.0999 1.00000
248 -2.0477 1.00000
249 -2.0451 1.00000
250 -2.0324 1.00000
251 -2.0204 1.00000
252 -1.9292 1.00000
253 -1.9250 1.00000
254 -1.9157 1.00000
255 -1.9042 1.00000
256 -1.8439 1.00000
257 -1.8384 1.00000
258 -1.7619 1.00000
259 -1.7321 1.00000
260 -1.7229 1.00000
261 -1.7153 1.00000
262 -1.7012 1.00000
263 -1.6938 1.00000
264 -1.6812 1.00000
265 -1.6695 1.00000
266 -1.6483 1.00000
267 -1.5669 1.00000
268 -1.5434 1.00000
269 -1.5393 1.00000
270 -1.5262 1.00000
271 -1.5217 1.00000
272 -1.5204 1.00000
273 -1.4817 1.00000
274 -1.4577 1.00000
275 -1.4537 1.00000
276 -1.4385 1.00000
277 -1.4300 1.00000
278 -1.4234 1.00000
279 -1.4206 1.00000
280 -1.4086 1.00000
281 -1.3951 1.00000
282 -1.3908 1.00000
283 -1.3609 1.00000
284 -1.3496 1.00000
285 -1.3271 1.00000
286 -1.3097 1.00000
287 -1.3023 1.00000
288 -1.2698 1.00000
289 -1.2498 1.00000
290 -1.2385 1.00000
291 -1.2362 1.00000
292 -1.1747 1.00000
293 -1.1725 1.00000
294 -1.1681 1.00000
295 -1.1630 1.00000
296 -1.1386 1.00000
297 -1.1078 1.00000
298 -1.0072 1.00000
299 -0.9956 1.00000
300 -0.9773 1.00000
301 -0.9597 1.00000
302 -0.9460 1.00000
303 -0.9427 1.00000
304 -0.9145 1.00000
305 -0.8968 1.00000
306 -0.8751 1.00000
307 -0.8422 1.00000
308 -0.8321 1.00000
309 -0.8102 1.00000
310 -0.7691 1.00000
311 -0.7573 1.00000
312 -0.7564 1.00000
313 -0.7339 1.00000
314 -0.7084 1.00000
315 -0.6886 1.00000
316 -0.6859 1.00000
317 -0.6391 1.00000
318 -0.6356 1.00000
319 -0.6317 1.00000
320 -0.6271 1.00000
321 -0.5773 1.00000
322 -0.5720 1.00000
323 -0.5401 1.00000
324 -0.5309 1.00000
325 -0.5145 1.00000
326 -0.5070 1.00000
327 -0.5024 1.00000
328 -0.4980 1.00000
329 -0.4866 1.00001
330 -0.4583 1.00033
331 -0.4538 1.00052
332 -0.4503 1.00073
333 -0.4484 1.00087
334 -0.4267 1.00515
335 -0.4224 1.00692
336 -0.3777 1.03448
337 -0.3342 0.72742
338 -0.3128 0.37632
339 -0.3014 0.20482
340 -0.2962 0.14076
341 -0.2535 -0.03388
342 -0.2467 -0.02892
343 -0.2433 -0.02588
344 -0.2404 -0.02322
345 -0.2328 -0.01650
346 -0.2263 -0.01157
347 -0.2157 -0.00589
348 -0.2124 -0.00466
349 -0.0841 -0.00000
350 -0.0651 -0.00000
351 -0.0477 -0.00000
352 -0.0250 -0.00000
353 -0.0115 -0.00000
354 0.0027 -0.00000
355 0.0140 -0.00000
356 0.0172 -0.00000
357 0.2224 -0.00000
358 0.3337 -0.00000
359 0.3452 -0.00000
360 0.3483 -0.00000
361 0.4521 -0.00000
362 0.5019 -0.00000
363 0.5153 -0.00000
364 0.5262 -0.00000
365 0.6296 -0.00000
366 1.1667 0.00000
367 1.2795 0.00000
368 1.2827 0.00000
369 1.3531 0.00000
370 1.4629 0.00000
371 1.5586 0.00000
372 1.6181 0.00000
373 1.6496 0.00000
374 1.6520 0.00000
375 1.7462 0.00000
376 1.8735 0.00000
377 1.9695 0.00000
378 1.9751 0.00000
379 2.1490 0.00000
380 2.1556 0.00000
381 2.5109 0.00000
382 2.6494 0.00000
383 2.6597 0.00000
384 2.7024 0.00000
385 2.7163 0.00000
386 2.8540 0.00000
387 2.9979 0.00000
388 3.1959 0.00000
389 3.1985 0.00000
390 3.2313 0.00000
391 3.2626 0.00000
392 3.6601 0.00000
393 3.7207 0.00000
394 3.7931 0.00000
395 3.8423 0.00000
396 3.9385 0.00000
397 3.9728 0.00000
398 4.0018 0.00000
399 4.1134 0.00000
400 4.1479 0.00000
401 4.5744 0.00000
402 4.9154 0.00000
403 4.9317 0.00000
404 4.9895 0.00000
405 5.1090 0.00000
406 5.1547 0.00000
407 5.1910 0.00000
408 5.2778 0.00000
409 5.3221 0.00000
410 5.3596 0.00000
411 5.3780 0.00000
412 5.4479 0.00000
413 5.6055 0.00000
414 5.6434 0.00000
415 5.6935 0.00000
416 5.7257 0.00000
417 5.7996 0.00000
418 5.8445 0.00000
419 5.8581 0.00000
420 5.8674 0.00000
421 5.8726 0.00000
422 5.8869 0.00000
423 5.9104 0.00000
424 5.9891 0.00000
425 6.0003 0.00000
426 6.0824 0.00000
427 6.2059 0.00000
428 6.3233 0.00000
429 6.3942 0.00000
430 6.4149 0.00000
431 6.5265 0.00000
432 6.5602 0.00000
433 6.6059 0.00000
434 6.6224 0.00000
435 6.6585 0.00000
436 6.6676 0.00000
437 6.6824 0.00000
438 6.7322 0.00000
439 6.7804 0.00000
440 6.8044 0.00000
441 6.8366 0.00000
442 6.9594 0.00000
443 7.0826 0.00000
444 7.1504 0.00000
445 7.1960 0.00000
446 7.2959 0.00000
447 7.3512 0.00000
448 7.5731 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3732 1.00000
2 -22.6699 1.00000
3 -21.6746 1.00000
4 -20.6375 1.00000
5 -10.3824 1.00000
6 -10.2009 1.00000
7 -9.6775 1.00000
8 -9.2444 1.00000
9 -9.2414 1.00000
10 -9.2308 1.00000
11 -7.9624 1.00000
12 -7.9105 1.00000
13 -7.9054 1.00000
14 -7.8005 1.00000
15 -7.5487 1.00000
16 -7.5398 1.00000
17 -7.5333 1.00000
18 -7.1243 1.00000
19 -7.0716 1.00000
20 -7.0675 1.00000
21 -7.0635 1.00000
22 -7.0574 1.00000
23 -7.0497 1.00000
24 -6.9774 1.00000
25 -6.7883 1.00000
26 -6.7864 1.00000
27 -6.7783 1.00000
28 -6.7656 1.00000
29 -6.7583 1.00000
30 -6.7410 1.00000
31 -6.7078 1.00000
32 -6.7030 1.00000
33 -6.7012 1.00000
34 -6.6978 1.00000
35 -6.6964 1.00000
36 -6.6894 1.00000
37 -6.5721 1.00000
38 -6.5678 1.00000
39 -6.5616 1.00000
40 -6.5554 1.00000
41 -6.5481 1.00000
42 -6.5466 1.00000
43 -6.5053 1.00000
44 -6.5019 1.00000
45 -6.4933 1.00000
46 -6.2876 1.00000
47 -6.2623 1.00000
48 -6.2569 1.00000
49 -6.2546 1.00000
50 -6.2476 1.00000
51 -6.2406 1.00000
52 -6.2379 1.00000
53 -6.1333 1.00000
54 -6.1271 1.00000
55 -6.1211 1.00000
56 -6.1052 1.00000
57 -6.0724 1.00000
58 -6.0710 1.00000
59 -6.0686 1.00000
60 -6.0673 1.00000
61 -6.0658 1.00000
62 -6.0412 1.00000
63 -5.8750 1.00000
64 -5.7889 1.00000
65 -5.7739 1.00000
66 -5.7667 1.00000
67 -5.7620 1.00000
68 -5.7592 1.00000
69 -5.7582 1.00000
70 -5.7532 1.00000
71 -5.7505 1.00000
72 -5.7248 1.00000
73 -5.7121 1.00000
74 -5.7079 1.00000
75 -5.6785 1.00000
76 -5.6374 1.00000
77 -5.6351 1.00000
78 -5.6309 1.00000
79 -5.6013 1.00000
80 -5.5984 1.00000
81 -5.5917 1.00000
82 -5.5033 1.00000
83 -5.5003 1.00000
84 -5.4813 1.00000
85 -5.2921 1.00000
86 -5.2798 1.00000
87 -5.2733 1.00000
88 -5.2018 1.00000
89 -5.1590 1.00000
90 -5.1560 1.00000
91 -5.1515 1.00000
92 -5.1491 1.00000
93 -5.1476 1.00000
94 -5.1438 1.00000
95 -5.1364 1.00000
96 -5.1282 1.00000
97 -5.1207 1.00000
98 -5.0830 1.00000
99 -4.9992 1.00000
100 -4.9913 1.00000
101 -4.9891 1.00000
102 -4.9070 1.00000
103 -4.8880 1.00000
104 -4.8068 1.00000
105 -4.8010 1.00000
106 -4.7974 1.00000
107 -4.7822 1.00000
108 -4.7737 1.00000
109 -4.7665 1.00000
110 -4.7293 1.00000
111 -4.6355 1.00000
112 -4.6330 1.00000
113 -4.6159 1.00000
114 -4.5184 1.00000
115 -4.5125 1.00000
116 -4.4939 1.00000
117 -4.4337 1.00000
118 -4.4172 1.00000
119 -4.4142 1.00000
120 -4.4115 1.00000
121 -4.4085 1.00000
122 -4.4052 1.00000
123 -4.4022 1.00000
124 -4.3990 1.00000
125 -4.3972 1.00000
126 -4.3920 1.00000
127 -4.3905 1.00000
128 -4.3873 1.00000
129 -4.3328 1.00000
130 -4.1321 1.00000
131 -4.1062 1.00000
132 -4.1014 1.00000
133 -4.0870 1.00000
134 -4.0855 1.00000
135 -4.0791 1.00000
136 -4.0717 1.00000
137 -4.0682 1.00000
138 -4.0515 1.00000
139 -4.0387 1.00000
140 -4.0119 1.00000
141 -3.9368 1.00000
142 -3.9327 1.00000
143 -3.9235 1.00000
144 -3.9207 1.00000
145 -3.9139 1.00000
146 -3.9118 1.00000
147 -3.8446 1.00000
148 -3.8398 1.00000
149 -3.8387 1.00000
150 -3.8348 1.00000
151 -3.8336 1.00000
152 -3.8320 1.00000
153 -3.8217 1.00000
154 -3.8090 1.00000
155 -3.8040 1.00000
156 -3.7709 1.00000
157 -3.7607 1.00000
158 -3.7554 1.00000
159 -3.7538 1.00000
160 -3.7383 1.00000
161 -3.7320 1.00000
162 -3.6923 1.00000
163 -3.6808 1.00000
164 -3.6698 1.00000
165 -3.6110 1.00000
166 -3.6082 1.00000
167 -3.5707 1.00000
168 -3.5511 1.00000
169 -3.5470 1.00000
170 -3.5432 1.00000
171 -3.5415 1.00000
172 -3.5360 1.00000
173 -3.5327 1.00000
174 -3.5298 1.00000
175 -3.5257 1.00000
176 -3.5189 1.00000
177 -3.5068 1.00000
178 -3.5038 1.00000
179 -3.4889 1.00000
180 -3.4481 1.00000
181 -3.4460 1.00000
182 -3.4424 1.00000
183 -3.3975 1.00000
184 -3.3920 1.00000
185 -3.3799 1.00000
186 -3.3683 1.00000
187 -3.3657 1.00000
188 -3.3515 1.00000
189 -3.3126 1.00000
190 -3.3033 1.00000
191 -3.2623 1.00000
192 -3.2436 1.00000
193 -3.2232 1.00000
194 -3.2087 1.00000
195 -3.2022 1.00000
196 -3.1918 1.00000
197 -3.1122 1.00000
198 -3.1073 1.00000
199 -3.1051 1.00000
200 -3.0989 1.00000
201 -3.0922 1.00000
202 -3.0732 1.00000
203 -3.0387 1.00000
204 -3.0267 1.00000
205 -3.0012 1.00000
206 -2.9559 1.00000
207 -2.9383 1.00000
208 -2.9341 1.00000
209 -2.8393 1.00000
210 -2.8090 1.00000
211 -2.8038 1.00000
212 -2.7627 1.00000
213 -2.5576 1.00000
214 -2.5481 1.00000
215 -2.5337 1.00000
216 -2.4924 1.00000
217 -2.4853 1.00000
218 -2.4831 1.00000
219 -2.4765 1.00000
220 -2.4724 1.00000
221 -2.4674 1.00000
222 -2.4374 1.00000
223 -2.4308 1.00000
224 -2.4210 1.00000
225 -2.3805 1.00000
226 -2.3706 1.00000
227 -2.3625 1.00000
228 -2.3439 1.00000
229 -2.3351 1.00000
230 -2.3279 1.00000
231 -2.3188 1.00000
232 -2.3150 1.00000
233 -2.3073 1.00000
234 -2.2956 1.00000
235 -2.2856 1.00000
236 -2.2730 1.00000
237 -2.2683 1.00000
238 -2.2004 1.00000
239 -2.1945 1.00000
240 -2.1864 1.00000
241 -2.1782 1.00000
242 -2.1769 1.00000
243 -2.1737 1.00000
244 -2.1637 1.00000
245 -2.1479 1.00000
246 -2.1079 1.00000
247 -2.0513 1.00000
248 -2.0489 1.00000
249 -2.0398 1.00000
250 -2.0349 1.00000
251 -2.0320 1.00000
252 -2.0210 1.00000
253 -2.0075 1.00000
254 -1.9869 1.00000
255 -1.9810 1.00000
256 -1.9613 1.00000
257 -1.9594 1.00000
258 -1.9389 1.00000
259 -1.9339 1.00000
260 -1.9290 1.00000
261 -1.7231 1.00000
262 -1.6991 1.00000
263 -1.6816 1.00000
264 -1.5893 1.00000
265 -1.5839 1.00000
266 -1.5795 1.00000
267 -1.5455 1.00000
268 -1.5360 1.00000
269 -1.5297 1.00000
270 -1.5250 1.00000
271 -1.5216 1.00000
272 -1.4959 1.00000
273 -1.4536 1.00000
274 -1.4313 1.00000
275 -1.4165 1.00000
276 -1.3955 1.00000
277 -1.3247 1.00000
278 -1.3139 1.00000
279 -1.3071 1.00000
280 -1.3032 1.00000
281 -1.2982 1.00000
282 -1.2931 1.00000
283 -1.2906 1.00000
284 -1.2787 1.00000
285 -1.2497 1.00000
286 -1.2062 1.00000
287 -1.1862 1.00000
288 -1.1719 1.00000
289 -1.1642 1.00000
290 -1.1590 1.00000
291 -1.1521 1.00000
292 -1.1398 1.00000
293 -1.1307 1.00000
294 -1.1277 1.00000
295 -1.1257 1.00000
296 -1.1200 1.00000
297 -1.1065 1.00000
298 -1.0978 1.00000
299 -1.0957 1.00000
300 -1.0885 1.00000
301 -1.0496 1.00000
302 -1.0340 1.00000
303 -1.0039 1.00000
304 -0.9293 1.00000
305 -0.8655 1.00000
306 -0.8564 1.00000
307 -0.8468 1.00000
308 -0.8337 1.00000
309 -0.8297 1.00000
310 -0.7819 1.00000
311 -0.7457 1.00000
312 -0.7379 1.00000
313 -0.7292 1.00000
314 -0.6677 1.00000
315 -0.6563 1.00000
316 -0.6536 1.00000
317 -0.6495 1.00000
318 -0.6451 1.00000
319 -0.6271 1.00000
320 -0.6251 1.00000
321 -0.6161 1.00000
322 -0.5992 1.00000
323 -0.5640 1.00000
324 -0.5559 1.00000
325 -0.5517 1.00000
326 -0.5477 1.00000
327 -0.5408 1.00000
328 -0.5324 1.00000
329 -0.5261 1.00000
330 -0.5208 1.00000
331 -0.5093 1.00000
332 -0.5053 1.00000
333 -0.5029 1.00000
334 -0.4988 1.00000
335 -0.4951 1.00000
336 -0.4862 1.00001
337 -0.4825 1.00002
338 -0.4793 1.00003
339 -0.4769 1.00004
340 -0.4535 1.00053
341 -0.4454 1.00114
342 -0.4390 1.00198
343 -0.3302 0.66547
344 -0.2171 -0.00648
345 -0.2097 -0.00382
346 -0.2076 -0.00327
347 -0.2009 -0.00189
348 -0.1975 -0.00141
349 -0.1789 -0.00024
350 -0.1541 -0.00001
351 -0.1532 -0.00001
352 -0.1165 -0.00000
353 0.1119 -0.00000
354 0.1147 -0.00000
355 0.1293 -0.00000
356 0.1330 -0.00000
357 0.1339 -0.00000
358 0.1405 -0.00000
359 0.3356 -0.00000
360 0.3455 -0.00000
361 0.3547 -0.00000
362 0.3583 -0.00000
363 0.3623 -0.00000
364 0.3635 -0.00000
365 0.4742 -0.00000
366 0.4921 -0.00000
367 0.5620 -0.00000
368 0.8800 -0.00000
369 0.8983 -0.00000
370 1.0069 -0.00000
371 1.3902 0.00000
372 1.4013 0.00000
373 1.4108 0.00000
374 1.4223 0.00000
375 1.4258 0.00000
376 1.5769 0.00000
377 2.3284 0.00000
378 2.4467 0.00000
379 2.4865 0.00000
380 2.5466 0.00000
381 2.5781 0.00000
382 2.6598 0.00000
383 2.7679 0.00000
384 2.9661 0.00000
385 2.9700 0.00000
386 2.9722 0.00000
387 3.4347 0.00000
388 3.4397 0.00000
389 3.4476 0.00000
390 3.6614 0.00000
391 3.6741 0.00000
392 3.6926 0.00000
393 3.7135 0.00000
394 3.7211 0.00000
395 3.8549 0.00000
396 3.9007 0.00000
397 3.9100 0.00000
398 3.9219 0.00000
399 4.3113 0.00000
400 4.3203 0.00000
401 4.3310 0.00000
402 4.5624 0.00000
403 4.5941 0.00000
404 4.6179 0.00000
405 4.6350 0.00000
406 4.8454 0.00000
407 5.0535 0.00000
408 5.1866 0.00000
409 5.2830 0.00000
410 5.3227 0.00000
411 5.4056 0.00000
412 5.5710 0.00000
413 5.6760 0.00000
414 5.6893 0.00000
415 5.7092 0.00000
416 5.7390 0.00000
417 5.7879 0.00000
418 5.8321 0.00000
419 5.8846 0.00000
420 5.9107 0.00000
421 5.9578 0.00000
422 6.0832 0.00000
423 6.1424 0.00000
424 6.2258 0.00000
425 6.2877 0.00000
426 6.3204 0.00000
427 6.3506 0.00000
428 6.3924 0.00000
429 6.4365 0.00000
430 6.4512 0.00000
431 6.4725 0.00000
432 6.5024 0.00000
433 6.5087 0.00000
434 6.5256 0.00000
435 6.5529 0.00000
436 6.6239 0.00000
437 6.7055 0.00000
438 6.7357 0.00000
439 6.8507 0.00000
440 6.8717 0.00000
441 6.9199 0.00000
442 7.0986 0.00000
443 7.4303 0.00000
444 7.4651 0.00000
445 7.6467 0.00000
446 7.7351 0.00000
447 7.8452 0.00000
448 7.8777 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
-6.744 0.000 -0.001 -0.012 0.000 -6.840 0.000 -0.001
0.000 -6.631 -0.000 0.001 -0.012 0.000 -6.730 -0.000
-0.001 -0.000 -6.622 0.000 0.001 -0.001 -0.000 -6.721
-0.012 0.001 0.000 -6.633 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.744 0.000 -0.012 0.001
-6.840 0.000 -0.001 -0.012 0.000 -6.919 0.000 -0.001
0.000 -6.730 -0.000 0.001 -0.012 0.000 -6.812 -0.000
-0.001 -0.000 -6.721 0.000 0.001 -0.001 -0.000 -6.803
-0.012 0.001 0.000 -6.731 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.840 0.000 -0.012 0.001
-0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035
-0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051
-0.000 -0.001 -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 -0.001 -0.000 0.001 -0.000 0.000
-0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000
-0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004
0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.744 0.000 -0.001 -0.012 0.000 -6.840 0.000 -0.001
0.000 -6.631 -0.000 0.001 -0.012 0.000 -6.730 -0.000
-0.001 -0.000 -6.622 0.000 0.001 -0.001 -0.000 -6.721
-0.012 0.001 0.000 -6.633 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.744 0.000 -0.012 0.001
-6.840 0.000 -0.001 -0.012 0.000 -6.919 0.000 -0.001
0.000 -6.730 -0.000 0.001 -0.012 0.000 -6.812 -0.000
-0.001 -0.000 -6.721 0.000 0.001 -0.001 -0.000 -6.803
-0.012 0.001 0.000 -6.731 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.840 0.000 -0.012 0.001
-0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035
-0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051
-0.000 -0.001 -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 -0.001 -0.000 0.001 -0.000 0.000
-0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000
-0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004
0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.223 0.005 -0.004 -0.249 0.004 -2.181 -0.004 0.003 0.057 -0.003 0.001 -0.001 0.000 0.000 -0.052 -0.000
0.005 4.059 -0.003 0.010 -0.247 -0.004 -2.284 0.002 -0.007 0.063 -0.001 0.000 -0.283 0.001 0.000 0.017
-0.004 -0.003 4.461 -0.003 0.004 0.003 0.002 -2.876 0.002 -0.003 0.826 -0.133 -0.000 -0.351 0.001 -0.000
-0.249 0.010 -0.003 4.040 0.007 0.065 -0.007 0.002 -2.272 -0.005 0.000 -0.001 0.000 0.000 -0.283 0.000
0.004 -0.247 0.004 0.007 3.224 -0.003 0.055 -0.003 -0.005 -2.183 -0.001 0.001 -0.052 -0.001 0.000 0.003
-2.181 -0.004 0.003 0.065 -0.003 2.776 0.002 -0.002 0.075 0.002 -0.000 -0.000 -0.000 -0.000 0.052 -0.000
-0.004 -2.284 0.002 -0.007 0.055 0.002 2.334 -0.001 0.005 0.076 0.000 -0.000 0.269 -0.000 -0.000 -0.019
0.003 0.002 -2.876 0.002 -0.003 -0.002 -0.001 3.070 -0.001 0.002 -0.712 0.091 0.000 0.403 -0.001 -0.000
0.057 -0.007 0.002 -2.272 -0.005 0.075 0.005 -0.001 2.326 0.003 0.000 0.000 -0.000 -0.000 0.269 -0.000
-0.003 0.063 -0.003 -0.005 -2.183 0.002 0.076 0.002 0.003 2.777 -0.000 0.000 0.052 0.000 -0.000 -0.003
0.001 -0.001 0.826 0.000 -0.001 -0.000 0.000 -0.712 0.000 -0.000 2.345 -0.480 -0.000 0.199 0.000 -0.000
-0.001 0.000 -0.133 -0.001 0.001 -0.000 -0.000 0.091 0.000 0.000 -0.480 0.122 -0.000 -0.071 0.000 0.000
0.000 -0.283 -0.000 0.000 -0.052 -0.000 0.269 0.000 -0.000 0.052 -0.000 -0.000 0.283 0.000 0.000 -0.015
0.000 0.001 -0.351 0.000 -0.001 -0.000 -0.000 0.403 -0.000 0.000 0.199 -0.071 0.000 0.160 -0.000 -0.000
-0.052 0.000 0.001 -0.283 0.000 0.052 -0.000 -0.001 0.269 -0.000 0.000 0.000 0.000 -0.000 0.283 0.000
-0.000 0.017 -0.000 0.000 0.003 -0.000 -0.019 -0.000 -0.000 -0.003 -0.000 0.000 -0.015 -0.000 0.000 0.001
-0.000 -0.000 0.010 -0.000 0.000 0.000 -0.000 -0.022 0.000 -0.000 -0.017 0.006 -0.000 -0.009 0.000 0.000
0.003 0.000 0.000 0.017 -0.000 -0.003 -0.000 0.000 -0.019 -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) -37.67707
E6 (eV) : -19.9069
E8 (eV) : -17.7702
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385636.52426384853.77340************ -217.02693 362.91556 160.13089
Hartree395773.05837395169.22473************ -80.21680 233.41606 190.07381
E(xc) -2992.01349 -2992.78305 -3011.31388 -0.53007 0.47126 -0.17479
Local ************************799314.90267 267.72649 -587.43008 -361.88285
n-local 312.27855 311.40020 249.66944 -0.79547 0.97591 -1.07420
augment 3336.30824 3337.51289 3448.93215 1.35520 -0.90928 0.67430
Kinetic 9860.42581 9867.29250 10171.38108 28.63049 -8.10638 12.48450
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64647 -39.58166 -26.56882 -0.00064 -0.01919 -0.03444
-------------------------------------------------------------------------------------
Total -61.65329 -60.69253 10.51006 -0.85771 1.31386 0.19724
in kB -31.93992 -31.44219 5.44481 -0.44434 0.68066 0.10218
external pressure = -19.31 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410000 0.000000000 0.000000000 0.034420552
length of vectors
11.086900000 11.086900001 29.052410000 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.353E+00 -.159E+00 0.287E+04 0.358E+00 0.162E+00 -.287E+04 -.116E-01 0.397E-02 -.117E+01 -.443E-03 0.103E-03 -.947E-03
-.953E-01 -.838E-01 0.287E+04 0.926E-01 0.931E-01 -.287E+04 0.958E-03 -.123E-01 -.117E+01 -.108E-03 -.895E-04 -.859E-03
-.505E+00 -.563E+00 0.287E+04 0.499E+00 0.563E+00 -.287E+04 0.107E-01 0.698E-02 -.118E+01 -.135E-03 -.106E-03 -.785E-03
-.181E+00 -.502E+00 0.287E+04 0.179E+00 0.508E+00 -.287E+04 -.278E-03 -.180E-02 -.123E+01 0.183E-03 -.268E-03 -.915E-03
-.238E+00 0.263E-01 0.287E+04 0.235E+00 -.456E-01 -.287E+04 -.104E-01 0.152E-01 -.119E+01 -.238E-03 -.519E-04 -.109E-02
-.583E+00 -.424E-01 0.287E+04 0.525E+00 0.190E-01 -.287E+04 0.309E-01 0.143E-01 -.122E+01 -.136E-03 -.757E-04 -.105E-02
-.780E+00 -.496E-01 0.287E+04 0.776E+00 0.492E-01 -.287E+04 0.176E-02 -.109E-02 -.123E+01 -.430E-03 0.150E-03 -.892E-03
0.156E+00 -.666E-01 0.287E+04 -.174E+00 0.831E-01 -.287E+04 0.575E-02 -.186E-01 -.120E+01 0.137E-03 -.337E-03 -.103E-02
0.107E+00 0.640E-01 0.287E+04 -.109E+00 -.167E-01 -.287E+04 -.108E-02 -.200E-01 -.123E+01 0.134E-03 0.638E-04 -.988E-03
0.408E+00 0.134E+00 0.287E+04 -.397E+00 -.107E+00 -.287E+04 -.172E-01 -.759E-02 -.120E+01 0.968E-04 0.146E-03 -.105E-02
0.165E+00 0.360E+00 0.287E+04 -.165E+00 -.354E+00 -.287E+04 -.253E-03 -.879E-03 -.124E+01 -.209E-03 0.225E-03 -.957E-03
0.445E+00 -.291E+00 0.287E+04 -.463E+00 0.305E+00 -.287E+04 0.196E-01 0.237E-02 -.121E+01 0.482E-03 -.882E-04 -.865E-03
-.118E+00 0.495E+00 0.287E+04 0.158E+00 -.513E+00 -.287E+04 -.181E-01 0.882E-02 -.122E+01 -.174E-03 0.248E-03 -.913E-03
0.206E+00 0.118E+00 0.287E+04 -.205E+00 -.134E+00 -.287E+04 0.115E-01 0.146E-01 -.119E+01 0.177E-03 0.134E-03 -.762E-03
0.535E+00 0.462E+00 0.287E+04 -.510E+00 -.458E+00 -.287E+04 -.146E-01 -.126E-01 -.120E+01 0.173E-03 0.289E-06 -.899E-03
0.808E+00 0.175E+00 0.287E+04 -.809E+00 -.170E+00 -.287E+04 -.285E-02 -.239E-02 -.113E+01 0.490E-03 -.537E-04 -.101E-02
0.655E+00 0.242E+00 0.105E+04 -.660E+00 -.259E+00 -.105E+04 -.418E-02 -.124E-01 -.200E+00 -.260E-03 0.219E-03 -.304E-02
-.202E+01 -.770E+00 0.105E+04 0.205E+01 0.776E+00 -.105E+04 -.572E-02 0.526E-02 -.186E+00 -.543E-03 0.124E-03 -.304E-02
-.182E+01 -.131E+01 0.105E+04 0.181E+01 0.132E+01 -.105E+04 0.773E-02 -.180E-01 -.134E+00 -.304E-03 -.670E-04 -.315E-02
0.178E+01 0.866E+00 0.105E+04 -.178E+01 -.877E+00 -.105E+04 0.519E-01 -.407E-01 -.377E-01 0.209E-03 0.673E-04 -.295E-02
0.647E+00 0.189E+01 0.105E+04 -.677E+00 -.187E+01 -.105E+04 0.913E-02 -.256E-01 -.196E+00 -.605E-04 0.395E-04 -.315E-02
0.331E+01 0.116E+01 0.105E+04 -.332E+01 -.113E+01 -.105E+04 -.198E-01 0.317E-01 -.610E-01 0.385E-03 -.167E-03 -.311E-02
-.232E+00 -.478E+00 0.105E+04 0.247E+00 0.511E+00 -.105E+04 0.696E-02 -.331E-01 -.197E+00 0.843E-04 -.335E-03 -.315E-02
-.222E+01 -.664E+00 0.105E+04 0.229E+01 0.710E+00 -.105E+04 0.298E-01 0.108E-02 -.167E+00 -.101E-03 -.221E-03 -.302E-02
-.264E+01 -.123E+01 0.106E+04 0.263E+01 0.126E+01 -.106E+04 0.198E-01 -.844E-02 -.209E+00 -.198E-03 0.113E-03 -.321E-02
-.904E+00 -.299E+01 0.105E+04 0.910E+00 0.297E+01 -.105E+04 0.130E-01 0.133E-01 -.221E+00 0.190E-03 -.243E-03 -.317E-02
0.280E+01 -.154E+00 0.106E+04 -.283E+01 0.144E+00 -.106E+04 -.412E-01 -.294E-01 -.744E-01 0.531E-03 0.562E-04 -.311E-02
0.193E+01 0.458E+00 0.105E+04 -.194E+01 -.505E+00 -.105E+04 0.407E-02 -.404E-01 -.187E+00 0.373E-03 -.134E-04 -.298E-02
-.297E+01 0.221E+01 0.105E+04 0.297E+01 -.220E+01 -.105E+04 0.309E-01 -.484E-01 -.226E+00 -.328E-03 0.194E-03 -.312E-02
-.512E+00 0.129E+01 0.105E+04 0.507E+00 -.127E+01 -.105E+04 0.257E-01 -.557E-02 -.199E+00 -.151E-03 0.203E-03 -.306E-02
0.163E+01 0.215E+01 0.106E+04 -.168E+01 -.212E+01 -.105E+04 -.131E-01 -.407E-02 -.193E+00 0.439E-04 0.214E-03 -.320E-02
-.635E-01 -.140E+01 0.105E+04 0.751E-01 0.141E+01 -.105E+04 -.164E-01 0.329E-02 -.209E+00 0.127E-03 -.184E-03 -.304E-02
0.244E+01 0.117E+02 -.759E+03 -.267E+01 -.116E+02 0.759E+03 0.223E+00 -.119E+00 0.936E-01 0.211E-03 0.110E-03 -.319E-02
0.111E+02 -.110E+02 -.772E+03 -.111E+02 0.108E+02 0.772E+03 0.164E-02 0.181E+00 0.169E+00 0.294E-03 0.821E-04 -.296E-02
0.146E+02 0.744E+01 -.786E+03 -.144E+02 -.728E+01 0.786E+03 -.269E+00 -.163E+00 0.346E-01 0.395E-04 -.728E-04 -.277E-02
0.539E+01 -.444E+01 -.779E+03 -.536E+01 0.443E+01 0.779E+03 -.245E-01 -.250E-02 0.423E+00 -.182E-03 0.702E-04 -.278E-02
-.184E+01 0.133E+02 -.776E+03 0.189E+01 -.133E+02 0.775E+03 -.464E-01 -.289E-01 0.517E+00 0.104E-04 0.318E-04 -.309E-02
-.615E+00 -.662E-01 -.788E+03 0.631E+00 0.648E-01 0.788E+03 -.848E-02 0.864E-02 0.447E+00 -.159E-03 0.209E-04 -.294E-02
0.409E+01 0.104E+02 -.777E+03 -.408E+01 -.104E+02 0.777E+03 -.280E-02 -.183E-02 0.422E+00 0.156E-04 -.182E-03 -.304E-02
0.469E+01 -.434E+01 -.781E+03 -.465E+01 0.433E+01 0.781E+03 -.448E-01 0.101E-01 0.516E+00 0.479E-04 0.103E-03 -.285E-02
-.106E+02 -.695E+01 -.779E+03 0.106E+02 0.695E+01 0.779E+03 0.106E-01 -.539E-02 0.434E+00 -.213E-03 0.357E-05 -.304E-02
-.124E+02 0.822E+01 -.757E+03 0.124E+02 -.829E+01 0.756E+03 0.649E-02 0.616E-01 0.522E+00 -.205E-04 0.163E-03 -.315E-02
-.585E+01 -.116E+02 -.751E+03 0.583E+01 0.116E+02 0.751E+03 0.173E-01 -.849E-02 0.392E+00 0.990E-04 0.321E-04 -.327E-02
-.374E+01 0.358E+01 -.778E+03 0.378E+01 -.362E+01 0.778E+03 -.351E-01 0.297E-01 0.519E+00 -.234E-03 0.322E-04 -.281E-02
-.519E+01 -.806E+01 -.784E+03 0.519E+01 0.805E+01 0.783E+03 -.981E-02 0.238E-01 0.439E+00 -.592E-04 -.118E-03 -.304E-02
0.165E+01 0.107E+01 -.783E+03 -.168E+01 -.103E+01 0.783E+03 0.340E-01 -.344E-01 0.508E+00 -.219E-04 -.223E-03 -.283E-02
0.106E+01 -.126E+02 -.774E+03 -.113E+01 0.126E+02 0.773E+03 0.618E-01 -.120E-01 0.534E+00 0.170E-03 -.640E-04 -.296E-02
-.398E+01 0.393E+01 -.792E+03 0.396E+01 -.394E+01 0.791E+03 0.140E-01 0.110E-01 0.364E+00 -.363E-05 0.686E-05 -.287E-02
-.377E+02 0.203E+02 -.243E+04 0.382E+02 -.203E+02 0.243E+04 -.503E+00 0.681E-01 0.738E+00 0.169E-03 0.112E-03 -.737E-03
0.448E+01 0.771E+02 -.256E+04 -.428E+01 -.775E+02 0.256E+04 -.206E+00 0.363E+00 0.974E+00 0.110E-04 -.102E-03 -.756E-03
0.579E+02 0.192E+02 -.244E+04 -.581E+02 -.193E+02 0.244E+04 0.116E+00 0.108E+00 0.195E+01 -.245E-04 0.657E-04 -.579E-03
-.311E+02 0.519E+02 -.260E+04 0.312E+02 -.519E+02 0.260E+04 -.167E-02 0.229E-01 0.697E+00 0.142E-03 0.219E-04 -.708E-03
0.103E+02 -.806E+02 -.253E+04 -.102E+02 0.810E+02 0.253E+04 -.190E+00 -.418E+00 0.805E+00 0.108E-03 0.123E-03 -.755E-03
0.486E+01 -.212E+02 -.263E+04 -.487E+01 0.212E+02 0.263E+04 0.170E-01 0.157E-01 0.923E+00 0.951E-04 0.428E-04 -.757E-03
0.420E+02 -.469E+02 -.259E+04 -.422E+02 0.472E+02 0.259E+04 0.145E+00 -.254E+00 0.728E+00 -.444E-04 0.546E-04 -.673E-03
0.151E+01 0.116E+02 -.263E+04 -.151E+01 -.116E+02 0.263E+04 -.804E-02 0.231E-01 0.939E+00 -.117E-04 -.644E-04 -.748E-03
0.318E+02 0.402E+02 -.260E+04 -.320E+02 -.406E+02 0.260E+04 0.208E+00 0.382E+00 0.120E+01 -.144E-03 -.161E-03 -.684E-03
0.353E+02 0.671E+01 -.260E+04 -.356E+02 -.669E+01 0.259E+04 0.397E+00 -.193E-01 0.106E+01 -.171E-03 -.525E-05 -.612E-03
-.612E+01 0.164E+02 -.263E+04 0.611E+01 -.164E+02 0.263E+04 0.141E-02 -.643E-02 0.972E+00 -.592E-05 -.185E-04 -.708E-03
-.517E+02 0.990E+01 -.258E+04 0.518E+02 -.990E+01 0.258E+04 -.643E-01 -.625E-02 0.827E+00 0.264E-04 0.508E-04 -.644E-03
-.552E+01 0.250E+01 -.263E+04 0.552E+01 -.257E+01 0.263E+04 -.304E-02 0.688E-01 0.980E+00 -.106E-03 -.113E-03 -.739E-03
-.431E+02 -.548E+02 -.257E+04 0.431E+02 0.548E+02 0.257E+04 -.919E-02 0.181E-01 0.574E+00 0.556E-04 0.295E-04 -.717E-03
-.782E+00 -.311E+02 -.262E+04 0.809E+00 0.311E+02 0.262E+04 -.250E-01 0.284E-01 0.946E+00 0.230E-04 -.293E-05 -.719E-03
-.106E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.376E-01 -.111E-02 0.975E+00 -.115E-03 -.320E-04 -.686E-03
-.438E+02 0.918E+02 -.267E+03 0.476E+02 -.992E+02 0.265E+03 -.361E+01 0.717E+01 0.192E+01 0.146E-04 0.286E-04 0.130E-03
-.443E+02 -.643E+02 -.243E+03 0.480E+02 0.702E+02 0.238E+03 -.348E+01 -.551E+01 0.475E+01 0.141E-04 0.549E-05 0.142E-03
-.354E+02 0.876E+00 -.314E+03 0.417E+02 -.501E+00 0.316E+03 -.675E+01 -.385E+00 -.191E+01 0.405E-04 0.131E-04 0.133E-03
0.559E+02 -.768E+02 -.326E+03 -.598E+02 0.840E+02 0.328E+03 0.383E+01 -.713E+01 -.169E+01 0.105E-04 0.168E-04 0.116E-03
0.989E+01 0.334E+02 -.166E+04 -.381E+02 -.268E+02 0.169E+04 0.276E+02 -.662E+01 -.274E+02 0.145E-03 0.118E-03 0.834E-03
0.138E+03 0.637E+02 -.186E+04 -.154E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.563E+01 0.122E-03 0.158E-04 0.761E-03
-.332E+03 0.419E+02 -.145E+04 0.383E+03 -.475E+02 0.144E+04 -.494E+02 0.624E+01 0.536E+01 -.818E-04 0.103E-03 0.508E-03
0.143E+03 -.240E+03 -.144E+04 -.168E+03 0.281E+03 0.147E+04 0.243E+02 -.388E+02 -.237E+02 0.105E-03 -.450E-04 0.448E-03
0.921E+02 0.147E+03 -.145E+04 -.983E+02 -.158E+03 0.145E+04 0.600E+01 0.719E+01 -.272E+01 0.579E-04 0.149E-03 0.548E-03
-----------------------------------------------------------------------------------------------
-.149E+02 0.467E+00 0.402E+02 0.327E-12 0.398E-12 0.819E-11 0.149E+02 -.467E+00 -.401E+02 0.427E-03 0.405E-03 -.120E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08698 6.40109 29.05169 -0.007447 0.007165 -0.228989
9.70112 8.80145 29.05169 -0.001804 -0.003262 -0.231135
8.31528 6.40109 29.05171 0.004641 0.006918 -0.226376
6.92940 8.80146 29.05161 -0.001993 0.003881 -0.262089
12.47280 4.00067 29.05167 -0.013658 -0.004243 -0.225465
11.08690 1.60026 29.05158 -0.027517 -0.009338 -0.265368
9.70112 4.00069 29.05161 -0.002887 -0.001371 -0.260492
2.77178 1.60029 29.05167 -0.011556 -0.002529 -0.227358
15.24457 8.80155 29.05162 -0.002908 0.027489 -0.256791
13.85870 6.40114 29.05167 -0.005666 0.019545 -0.226397
12.47285 8.80147 29.05161 -0.000147 0.005012 -0.258679
5.54355 6.40113 29.05170 0.001678 0.016289 -0.223714
8.31534 1.60027 29.05160 0.021004 -0.009249 -0.262793
6.92945 4.00068 29.05169 0.012857 -0.001318 -0.224872
5.54359 1.60027 29.05167 0.010902 -0.008154 -0.225666
4.15768 4.00070 29.05161 -0.002519 0.002458 -0.247141
12.47276 7.20108 2.26379 -0.008706 -0.029284 0.212944
11.08698 4.80083 2.26377 0.015864 0.011336 0.205678
9.70108 7.20114 2.26394 0.002596 -0.010877 0.264044
2.77194 4.80062 2.26419 0.055817 -0.051825 0.349055
11.08687 9.60153 2.26377 -0.020878 -0.008350 0.207221
4.15755 2.40059 2.26413 -0.024125 0.056641 0.327563
2.77183 0.00001 2.26374 0.022639 -0.000611 0.194370
1.38619 2.40054 2.26398 0.097239 0.046678 0.278389
8.31524 4.80086 2.26374 0.008686 0.018453 0.193478
6.92941 7.20115 2.26376 0.018842 -0.004234 0.199440
5.54327 4.80066 2.26407 -0.063926 -0.039100 0.301122
4.15761 7.20090 2.26388 -0.002488 -0.086867 0.237922
9.70114 2.40027 2.26376 0.023713 -0.035937 0.201061
8.31528 0.00007 2.26377 0.020678 0.014365 0.202419
6.92913 2.40048 2.26386 -0.071115 0.024685 0.231810
11.08690 0.00007 2.26373 -0.004742 0.018090 0.188439
5.53377 3.19802 4.53543 -0.003260 0.006299 -0.001479
4.15978 5.58854 4.54122 0.001401 -0.006368 0.007762
2.78481 3.20185 4.54969 0.003992 0.003559 0.001803
12.47333 5.59683 4.52305 0.005320 -0.005403 0.020351
6.93550 0.79628 4.51640 -0.001088 0.006435 0.025201
11.09128 7.99600 4.52075 0.006265 0.006955 0.014798
4.15896 0.79084 4.52052 0.001154 0.011974 0.023344
13.86388 7.99712 4.51549 0.001908 -0.000101 0.025925
9.70263 5.59327 4.52421 0.001761 -0.009035 0.013200
8.32191 3.18916 4.51019 -0.004190 -0.002153 0.024293
6.93403 5.60026 4.51686 -0.007518 -0.009585 0.020607
11.09193 3.19309 4.51617 -0.000545 -0.003080 0.027327
8.31586 7.99581 4.52214 -0.007694 0.006721 0.015699
1.38584 0.79725 4.51569 -0.001580 0.005733 0.021717
5.54203 8.00000 4.51321 -0.003849 -0.000680 0.028127
9.70363 0.79446 4.52699 0.002131 0.006060 0.016632
6.95750 3.98587 6.78096 -0.009966 0.017567 0.057619
5.55666 1.56491 6.81334 -0.008952 0.018296 0.003574
4.15945 3.98155 6.88589 0.008496 -0.004622 -0.152724
8.32293 1.58475 6.83383 0.001926 0.004780 -0.010345
5.55917 6.40903 6.81134 -0.004853 -0.028421 0.013766
15.24831 8.79100 6.82712 0.003761 0.008890 -0.021326
13.85109 6.40505 6.82001 0.007601 -0.014127 -0.008619
12.47878 8.78771 6.82434 -0.003952 -0.001022 -0.022646
2.76603 1.56606 6.81607 0.010111 0.017793 -0.001013
12.45435 3.99079 6.82021 0.018987 -0.002002 -0.009547
11.08930 1.58741 6.82666 -0.008308 -0.005044 -0.015345
9.70859 3.98792 6.82897 -0.009426 0.003644 -0.016590
9.70528 8.78234 6.82550 -0.004611 0.001062 -0.020303
8.32345 6.39105 6.83734 -0.008429 -0.010323 0.005427
6.93285 8.78819 6.82366 0.001739 -0.002221 -0.023034
11.08694 6.39079 6.82804 -0.001603 -0.000655 -0.020553
7.21972 3.38833 9.60836 0.178814 -0.277189 -0.010627
7.21554 4.88857 9.25495 0.219099 0.355114 -0.532890
5.18587 4.14071 9.39187 -0.439603 -0.008493 -0.154334
3.78724 4.90776 9.32048 -0.023423 0.009121 0.040883
6.78136 4.23215 9.84335 -0.664211 0.000989 -2.194603
4.21582 4.05250 9.11616 0.141064 -0.004646 0.148955
8.46781 4.46066 11.73282 1.367652 0.703461 0.073894
6.44338 5.69086 12.50561 -0.620755 2.764742 0.571580
7.04714 4.57400 11.89312 -0.188438 -3.536478 2.071864
-----------------------------------------------------------------------------------
total drift: 0.000187 0.000317 -0.001429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7150256708 eV
energy without entropy= -454.7176380626 energy(sigma->0) = -454.71589647
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.204 7.798
2 0.377 0.218 7.204 7.798
3 0.377 0.218 7.204 7.798
4 0.377 0.218 7.204 7.798
5 0.376 0.218 7.204 7.798
6 0.377 0.217 7.206 7.800
7 0.376 0.218 7.204 7.798
8 0.376 0.218 7.204 7.798
9 0.376 0.217 7.206 7.800
10 0.376 0.218 7.204 7.798
11 0.376 0.218 7.204 7.798
12 0.376 0.218 7.204 7.798
13 0.376 0.217 7.206 7.800
14 0.376 0.218 7.204 7.798
15 0.376 0.218 7.204 7.798
16 0.378 0.217 7.204 7.799
17 0.367 0.277 7.198 7.843
18 0.367 0.277 7.199 7.843
19 0.367 0.277 7.198 7.842
20 0.366 0.275 7.199 7.839
21 0.367 0.277 7.199 7.843
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.844
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.368 0.278 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.203 7.845
32 0.367 0.278 7.197 7.842
33 0.366 0.273 7.197 7.835
34 0.365 0.272 7.197 7.833
35 0.365 0.272 7.193 7.831
36 0.365 0.272 7.198 7.835
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 0.273 7.199 7.837
41 0.365 0.271 7.198 7.834
42 0.366 0.273 7.199 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.836
45 0.365 0.272 7.198 7.835
46 0.366 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 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.149 0.619 0.354 2.122
66 1.149 0.635 0.351 2.136
67 1.127 0.698 0.327 2.152
68 1.167 0.622 0.349 2.138
69 0.149 0.644 0.000 0.793
70 0.147 0.639 0.000 0.786
71 0.154 0.629 0.000 0.783
72 0.155 0.629 0.000 0.784
73 0.523 0.702 0.131 1.355
--------------------------------------------------
tot 29.45 21.55 462.38 513.38
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): 5659.935
User time (sec): 4756.766
System time (sec): 903.169
Elapsed time (sec): 5667.259
Maximum memory used (kb): 209616.
Average memory used (kb): N/A
Minor page faults: 561802
Major page faults: 7
Voluntary context switches: 3481