iterations/neb3_max1_image01_iter16_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 2024.10.04 07:43:02
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 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.78 24 2.78
20 2.78
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 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78
17 2.78
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 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
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 2.78 31 2.78
27 2.78
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 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.78 22 2.78
20 2.78
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 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
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 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77
41 2.77 3 2.78 1 2.78 2 2.78
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 2.78
5 2.78 10 2.78 34 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 20 2.77 24 2.77 39 2.77 27 2.77 31 2.77 33 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
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 2.78 5 2.78 6 2.78 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 14 2.78 3 2.78 7 2.78
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 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 16 2.78
14 2.78 12 2.78 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 2.78 12 2.78 9 2.78 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
48 2.77 6 2.78 13 2.78 7 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 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 13 2.78 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 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 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 27 2.78 40 2.78 20 2.78 47 2.78
28 2.79 53 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 2.79 24 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 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 2.76 31 2.76 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 21 2.77 39 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 19 2.77 44 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 25 2.76 48 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 27 2.76 45 2.77 41 2.77 47 2.77 34 2.77 49 2.78
33 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- 19 2.76 43 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 46 2.77 40 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 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 0.667 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 2.77 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 2.77 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 46 2.79 50 2.79 39 2.79 35 2.79
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 1.55 67 2.18
66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63
69 0.391 0.441 0.338- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.285 0.593 0.430-
73 0.398 0.475 0.410-
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)
0.666656660 0.666679140 0.999914070
0.416670260 0.916665210 0.999913000
0.416670550 0.666679310 0.999914900
0.166664530 0.916675210 0.999900210
0.916659880 0.416665660 0.999917300
0.916648640 0.166661630 0.999900020
0.666668330 0.416667430 0.999901160
0.166659080 0.166669180 0.999915860
0.916651430 0.916700090 0.999903180
0.916653600 0.666690250 0.999916860
0.666666730 0.916676400 0.999902290
0.166662170 0.666687840 0.999917270
0.666694080 0.166660720 0.999900630
0.416681480 0.416669260 0.999916720
0.416682810 0.166661830 0.999916740
0.166664640 0.416672940 0.999908800
0.750009780 0.749966070 0.077968860
0.750011360 0.500010080 0.077965990
0.500009270 0.749987220 0.077988850
0.000082010 0.499942300 0.078020800
0.499984670 0.999990070 0.077966670
0.249946540 0.250059940 0.078012450
0.250022260 0.999999470 0.077961490
0.000070070 0.250052300 0.077993540
0.499999270 0.500018020 0.077961270
0.250019600 0.749995110 0.077964030
0.249961490 0.499956190 0.078002020
0.000047220 0.749900870 0.077978280
0.750043480 0.249961680 0.077964180
0.750011540 0.000014230 0.077964480
0.499915800 0.250027570 0.077975570
0.999989000 0.000018970 0.077958820
0.332585970 0.333075810 0.156123320
0.084174000 0.582046410 0.156325390
0.084440200 0.333471630 0.156616950
0.833595840 0.582904700 0.155702380
0.584085340 0.082937590 0.155472230
0.584002450 0.832788500 0.155619380
0.333934980 0.082371490 0.155615930
0.834021590 0.832900590 0.155440580
0.583876600 0.582528170 0.155737950
0.584526860 0.332147190 0.155257320
0.333788870 0.583260610 0.155487330
0.834170020 0.332556340 0.155465610
0.333667250 0.832767540 0.155667330
0.083475340 0.083035300 0.155447380
0.083266250 0.833199320 0.155361810
0.833858880 0.082746410 0.155833470
0.419960070 0.415136770 0.233407570
0.419680300 0.163001210 0.234522290
0.167827460 0.414676050 0.236981720
0.668168120 0.165055500 0.235223070
0.167669280 0.667478080 0.234454380
0.917548400 0.915590140 0.234988590
0.915785440 0.667074150 0.234747580
0.667915750 0.915239460 0.234892850
0.167929170 0.163120970 0.234616220
0.915529430 0.415637320 0.234755420
0.917543950 0.165324370 0.234975420
0.667998820 0.415344240 0.235054040
0.418033620 0.914681300 0.234933310
0.417926870 0.665619040 0.235348180
0.167672840 0.915287010 0.234868690
0.667198160 0.665598910 0.235020430
0.474953560 0.352799700 0.330685550
0.396321460 0.509434180 0.318416770
0.251898530 0.431274990 0.323222780
0.085982900 0.511210320 0.320827960
0.390832860 0.440700160 0.338321230
0.169154940 0.422087510 0.313811170
0.532093040 0.465076520 0.403902260
0.284546460 0.593470320 0.430288160
0.397744090 0.474981420 0.410135070
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)
0.66665666 0.66667914 0.99991407
0.41667026 0.91666521 0.99991300
0.41667055 0.66667931 0.99991490
0.16666453 0.91667521 0.99990021
0.91665988 0.41666566 0.99991730
0.91664864 0.16666163 0.99990002
0.66666833 0.41666743 0.99990116
0.16665908 0.16666918 0.99991586
0.91665143 0.91670009 0.99990318
0.91665360 0.66669025 0.99991686
0.66666673 0.91667640 0.99990229
0.16666217 0.66668784 0.99991727
0.66669408 0.16666072 0.99990063
0.41668148 0.41666926 0.99991672
0.41668281 0.16666183 0.99991674
0.16666464 0.41667294 0.99990880
0.75000978 0.74996607 0.07796886
0.75001136 0.50001008 0.07796599
0.50000927 0.74998722 0.07798885
0.00008201 0.49994230 0.07802080
0.49998467 0.99999007 0.07796667
0.24994654 0.25005994 0.07801245
0.25002226 0.99999947 0.07796149
0.00007007 0.25005230 0.07799354
0.49999927 0.50001802 0.07796127
0.25001960 0.74999511 0.07796403
0.24996149 0.49995619 0.07800202
0.00004722 0.74990087 0.07797828
0.75004348 0.24996168 0.07796418
0.75001154 0.00001423 0.07796448
0.49991580 0.25002757 0.07797557
0.99998900 0.00001897 0.07795882
0.33258597 0.33307581 0.15612332
0.08417400 0.58204641 0.15632539
0.08444020 0.33347163 0.15661695
0.83359584 0.58290470 0.15570238
0.58408534 0.08293759 0.15547223
0.58400245 0.83278850 0.15561938
0.33393498 0.08237149 0.15561593
0.83402159 0.83290059 0.15544058
0.58387660 0.58252817 0.15573795
0.58452686 0.33214719 0.15525732
0.33378887 0.58326061 0.15548733
0.83417002 0.33255634 0.15546561
0.33366725 0.83276754 0.15566733
0.08347534 0.08303530 0.15544738
0.08326625 0.83319932 0.15536181
0.83385888 0.08274641 0.15583347
0.41996007 0.41513677 0.23340757
0.41968030 0.16300121 0.23452229
0.16782746 0.41467605 0.23698172
0.66816812 0.16505550 0.23522307
0.16766928 0.66747808 0.23445438
0.91754840 0.91559014 0.23498859
0.91578544 0.66707415 0.23474758
0.66791575 0.91523946 0.23489285
0.16792917 0.16312097 0.23461622
0.91552943 0.41563732 0.23475542
0.91754395 0.16532437 0.23497542
0.66799882 0.41534424 0.23505404
0.41803362 0.91468130 0.23493331
0.41792687 0.66561904 0.23534818
0.16767284 0.91528701 0.23486869
0.66719816 0.66559891 0.23502043
0.47495356 0.35279970 0.33068555
0.39632146 0.50943418 0.31841677
0.25189853 0.43127499 0.32322278
0.08598290 0.51121032 0.32082796
0.39083286 0.44070016 0.33832123
0.16915494 0.42208751 0.31381117
0.53209304 0.46507652 0.40390226
0.28454646 0.59347032 0.43028816
0.39774409 0.47498142 0.41013507
position of ions in cartesian coordinates (Angst):
11.08685820 6.40114446 29.04991353
9.70106926 8.80139498 29.04988244
8.31528814 6.40114610 29.04993764
6.92933617 8.80149099 29.04951086
12.47268168 4.00063077 29.05000737
11.08667222 1.60020782 29.04950534
9.70106017 4.00064777 29.04953846
2.77165482 1.60028031 29.04996553
15.24450385 8.80172988 29.04959715
13.85861086 6.40125114 29.04999458
12.47281716 8.80150242 29.04957129
5.54351752 6.40122800 29.05000649
8.31544596 1.60019908 29.04952306
6.92949111 4.00066534 29.04999052
5.54360217 1.60020974 29.04999110
4.15759981 4.00070067 29.04976042
12.47268284 7.20082701 2.26518329
11.08708183 4.80086531 2.26509991
9.70106943 7.20103008 2.26576405
2.77231438 4.80021452 2.26669227
11.08667499 9.60144171 2.26511966
4.15732707 2.40095978 2.26644968
8.31541886 9.60153196 2.26496917
1.38692928 2.40088642 2.26590030
8.31526680 4.80094154 2.26496278
6.92950270 7.20110584 2.26504296
5.54278018 4.80034788 2.26614667
4.15756150 7.20020099 2.26545696
9.70130713 2.40001633 2.26504732
8.31538183 0.00013663 2.26505604
6.92853182 2.40064898 2.26537823
11.08688320 0.00018214 2.26489160
5.53373649 3.19803973 4.53575870
4.15977389 5.58854017 4.54162932
2.78476336 3.20184021 4.55009984
12.47329678 5.59678107 4.52352938
6.93545614 0.79632834 4.51684297
11.09129817 7.99604964 4.52111803
4.15892597 0.79089291 4.52101780
13.86385674 7.99712587 4.51592346
9.70259726 5.59316581 4.52456278
8.32183218 3.18912355 4.51059932
6.93395985 5.60019836 4.51728166
11.09186904 3.19305202 4.51665064
8.31574065 7.99584839 4.52251109
1.38578478 0.79726651 4.51612102
5.54196336 7.99999414 4.51363500
9.70361060 0.79449272 4.52733786
6.95734523 3.98595108 6.78105242
5.55654258 1.56506216 6.81343772
4.15942222 3.98152746 6.88489009
8.32289004 1.58478650 6.83379707
5.55906390 6.40881552 6.81146477
15.24829552 8.79107265 6.82698486
13.85111379 6.40493717 6.81998294
12.47869931 8.78770558 6.82420338
2.76606686 1.56621204 6.81616662
12.45444794 3.99075713 6.82021071
11.08918540 1.58736806 6.82660224
9.70847614 3.98794311 6.82888634
9.70518699 8.78234639 6.82537884
8.32333928 6.39096587 6.83743182
6.93281979 8.78816214 6.82350148
11.08687356 6.39077259 6.82790989
7.22149012 3.38741939 9.60721218
7.21799930 4.89135115 9.25077455
5.18352516 4.14090280 9.39040073
3.78715266 4.90840483 9.32082543
6.77612414 4.23139891 9.82904709
4.21522491 4.05268887 9.11697077
8.47739076 4.46544944 11.73433406
6.44461119 5.69822727 12.50090804
7.04278470 4.56055170 11.91541221
--------------------------------------------------------------------------------------------------------
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 4762 (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) : 0.4224378E+04 (-0.2538816E+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] -14406.971290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793068
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400461.87093984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54795767
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00085686
eigenvalues EBANDS = 2457.16892161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.37754798 eV
energy without entropy = 4224.37669111 energy(sigma->0) = 4224.37726236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328521E+04 (-0.3930016E+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] -14406.971290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793068
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400461.87093984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54795767
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00146463
eigenvalues EBANDS = -1871.34984939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.14354451 eV
energy without entropy = -104.14207988 energy(sigma->0) = -104.14305630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3219193E+03 (-0.3013946E+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] -14406.971290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793068
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400461.87093984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54795767
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01370520
eigenvalues EBANDS = -2193.28427716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.06280245 eV
energy without entropy = -426.07650765 energy(sigma->0) = -426.06737085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8461662E+01 (-0.8354282E+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] -14406.971290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793068
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400461.87093984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54795767
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01417068
eigenvalues EBANDS = -2201.74640464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52446445 eV
energy without entropy = -434.53863513 energy(sigma->0) = -434.52918801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.2884310E+00 (-0.2876148E+00)
number of electron 674.0000014 magnetization 69.8228066
augmentation part 188.6630984 magnetization 54.3170595
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.971290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10210E+02 rms(broyden)= 0.10210E+02
rms(prec ) = 0.10276E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793068
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400461.87093984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.54795767
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01427232
eigenvalues EBANDS = -2202.03493728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81289545 eV
energy without entropy = -434.82716777 energy(sigma->0) = -434.81765289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.5413157E+02 (-0.1085190E+02)
number of electron 674.0000016 magnetization 66.6448751
augmentation part 198.9022501 magnetization 48.6644143
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.394449 electrons x Angstroem
Tr[quadrupol] -14396.156520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004552 eV
added-field ion interaction 7.146346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69471E+01 rms(broyden)= 0.69468E+01
rms(prec ) = 0.72618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0086
1.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.79397415
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399704.89303195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.53104039
PAW double counting = 52281.27398030 -50572.96861860
entropy T*S EENTRO = 0.01046347
eigenvalues EBANDS = -2829.46002760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.68132255 eV
energy without entropy = -380.69178602 energy(sigma->0) = -380.68481037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10778
total energy-change (2. order) :-0.2998108E+03 (-0.3098930E+02)
number of electron 674.0000014 magnetization 64.9382855
augmentation part 185.0867420 magnetization 43.5496124
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.193024 electrons x Angstroem
Tr[quadrupol] -14414.887948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.788940 eV
added-field ion interaction -109.577635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13003E+02 rms(broyden)= 0.13003E+02
rms(prec ) = 0.16864E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7218
1.2277 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1243.28560576
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400536.03226819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.12678317
PAW double counting = 57193.30179504 -55526.94232084
entropy T*S EENTRO = 0.00016727
eigenvalues EBANDS = -2125.26274038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -680.49208088 eV
energy without entropy = -680.49224815 energy(sigma->0) = -680.49213664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) : 0.1607074E+03 (-0.1204096E+02)
number of electron 674.0000016 magnetization 62.6904744
augmentation part 197.3115151 magnetization 48.9733683
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.586954 electrons x Angstroem
Tr[quadrupol] -14412.542464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.376405 eV
added-field ion interaction 129.198679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92738E+01 rms(broyden)= 0.92735E+01
rms(prec ) = 0.11031E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6998
1.5488 0.3927 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1482.47445495
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400115.69198177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.50422012
PAW double counting = 59497.84064172 -57858.72710873
entropy T*S EENTRO = -0.00534837
eigenvalues EBANDS = -2597.21042002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.78464482 eV
energy without entropy = -519.77929645 energy(sigma->0) = -519.78286203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) : 0.1278800E+03 (-0.6284232E+01)
number of electron 674.0000015 magnetization 60.7430109
augmentation part 202.6417952 magnetization 47.2953675
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.827801 electrons x Angstroem
Tr[quadrupol] -14389.997673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020047 eV
added-field ion interaction 24.876900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43273E+01 rms(broyden)= 0.43271E+01
rms(prec ) = 0.51790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7267
1.7581 0.5947 0.4228 0.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.50903335
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399526.17788343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.56743001
PAW double counting = 61765.36494424 -60150.51261229
entropy T*S EENTRO = 0.00505325
eigenvalues EBANDS = -2932.69150781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.90464538 eV
energy without entropy = -391.90969864 energy(sigma->0) = -391.90632980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) : 0.7951717E+01 (-0.3369560E+01)
number of electron 674.0000015 magnetization 59.0185168
augmentation part 200.8285841 magnetization 42.7263774
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.036181 electrons x Angstroem
Tr[quadrupol] -14403.334598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031410 eV
added-field ion interaction -31.139090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33609E+01 rms(broyden)= 0.33601E+01
rms(prec ) = 0.44051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7010
1.9275 0.6728 0.3851 0.3851 0.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.48168004
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399925.88892766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.80956269
PAW double counting = 61821.45628100 -60196.75543244
entropy T*S EENTRO = 0.00277946
eigenvalues EBANDS = -2481.08976867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.95292831 eV
energy without entropy = -383.95570776 energy(sigma->0) = -383.95385479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) :-0.1579772E+02 (-0.1914630E+01)
number of electron 674.0000016 magnetization 57.2675235
augmentation part 200.1552188 magnetization 42.4888682
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.804733 electrons x Angstroem
Tr[quadrupol] -14412.247093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018946 eV
added-field ion interaction 33.787745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48920E+01 rms(broyden)= 0.48917E+01
rms(prec ) = 0.65541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6857
2.1972 0.7489 0.4137 0.4137 0.1390 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.42097991
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400100.79017293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.70222707
PAW double counting = 62354.35745811 -60731.49913493
entropy T*S EENTRO = 0.01059147
eigenvalues EBANDS = -2385.98349343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.75064745 eV
energy without entropy = -399.76123892 energy(sigma->0) = -399.75417794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9734
total energy-change (2. order) : 0.2257919E+02 (-0.5969341E+00)
number of electron 674.0000015 magnetization 56.7155946
augmentation part 200.5758765 magnetization 42.3077538
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.680792 electrons x Angstroem
Tr[quadrupol] -14405.951850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013559 eV
added-field ion interaction 24.521483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26533E+01 rms(broyden)= 0.26532E+01
rms(prec ) = 0.31815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
1.9800 0.7392 0.7392 0.3487 0.3487 0.1379 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.16010394
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399992.30944440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.23310784
PAW double counting = 63134.28190357 -61519.81138677
entropy T*S EENTRO = -0.00221774
eigenvalues EBANDS = -2454.75441997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.17145624 eV
energy without entropy = -377.16923850 energy(sigma->0) = -377.17071700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10054
total energy-change (2. order) : 0.2853147E+01 (-0.2339447E+00)
number of electron 674.0000015 magnetization 55.9655972
augmentation part 200.8757313 magnetization 39.7069066
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.593324 electrons x Angstroem
Tr[quadrupol] -14404.101306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010299 eV
added-field ion interaction 12.519689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19357E+01 rms(broyden)= 0.19356E+01
rms(prec ) = 0.23973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5990
2.0047 0.6849 0.6849 0.3861 0.3861 0.1386 0.3072 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.16157069
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399950.27512412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.34968347
PAW double counting = 62696.89691087 -61077.79611756
entropy T*S EENTRO = -0.00346714
eigenvalues EBANDS = -2487.68266309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.31830960 eV
energy without entropy = -374.31484247 energy(sigma->0) = -374.31715389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10354
total energy-change (2. order) :-0.1915726E+01 (-0.1563954E+00)
number of electron 674.0000015 magnetization 54.0377006
augmentation part 200.8928880 magnetization 38.5673699
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.487063 electrons x Angstroem
Tr[quadrupol] -14401.763893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006940 eV
added-field ion interaction 8.824266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12711E+01 rms(broyden)= 0.12711E+01
rms(prec ) = 0.13537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
2.1130 0.8479 0.8479 0.5931 0.3438 0.3438 0.1384 0.2904 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.46950579
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399903.93860848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.69477744
PAW double counting = 62655.25832912 -61035.44891537
entropy T*S EENTRO = -0.01233966
eigenvalues EBANDS = -2530.28768217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.23403605 eV
energy without entropy = -376.22169639 energy(sigma->0) = -376.22992283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10535
total energy-change (2. order) :-0.5216675E+01 (-0.1453423E+00)
number of electron 674.0000015 magnetization 51.5568663
augmentation part 201.0412039 magnetization 35.7370117
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.443483 electrons x Angstroem
Tr[quadrupol] -14399.017836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005754 eV
added-field ion interaction 10.681091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16360E+01 rms(broyden)= 0.16359E+01
rms(prec ) = 0.20589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6443
2.1359 0.9860 0.9860 0.5132 0.5132 0.3729 0.3729 0.1383 0.2123 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.32751724
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399859.42907299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.57138372
PAW double counting = 62876.44898992 -61258.67546788
entropy T*S EENTRO = -0.00526619
eigenvalues EBANDS = -2576.71969203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.45071093 eV
energy without entropy = -381.44544473 energy(sigma->0) = -381.44895553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10569
total energy-change (2. order) :-0.3458214E+01 (-0.1145899E+00)
number of electron 674.0000015 magnetization 49.7725781
augmentation part 200.6774853 magnetization 35.0744410
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.480691 electrons x Angstroem
Tr[quadrupol] -14399.760742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006760 eV
added-field ion interaction 11.577233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18534E+01 rms(broyden)= 0.18534E+01
rms(prec ) = 0.23772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6330
1.9516 1.0909 1.0909 0.6016 0.6016 0.3523 0.3523 0.3585 0.1384 0.2305
0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.22265307
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399904.95185554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.46916718
PAW double counting = 62958.57674655 -61340.41391214
entropy T*S EENTRO = -0.01793541
eigenvalues EBANDS = -2534.82468602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.90892503 eV
energy without entropy = -384.89098961 energy(sigma->0) = -384.90294656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) :-0.1348816E+01 (-0.6563745E-01)
number of electron 674.0000015 magnetization 47.3274655
augmentation part 200.4565782 magnetization 32.0423216
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.393695 electrons x Angstroem
Tr[quadrupol] -14401.373242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004534 eV
added-field ion interaction 9.481962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14863E+01 rms(broyden)= 0.14863E+01
rms(prec ) = 0.19453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6634
1.8130 1.8130 0.9432 0.6247 0.6247 0.6715 0.3472 0.3472 0.1384 0.2440
0.1971 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.12960809
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399956.64534649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.49257908
PAW double counting = 62843.59378359 -61223.42911565
entropy T*S EENTRO = -0.01172722
eigenvalues EBANDS = -2483.41841995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.25774127 eV
energy without entropy = -386.24601405 energy(sigma->0) = -386.25383219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.2398410E+01 (-0.9312443E-01)
number of electron 674.0000015 magnetization 44.7769566
augmentation part 200.2545223 magnetization 30.1202848
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.446624 electrons x Angstroem
Tr[quadrupol] -14403.181589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005836 eV
added-field ion interaction 10.756730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95741E+00 rms(broyden)= 0.95737E+00
rms(prec ) = 0.11281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6665
1.9266 1.9266 1.0392 0.6434 0.6434 0.6847 0.3531 0.3531 0.3142 0.1384
0.2489 0.2040 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.40307491
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400003.39878678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27785075
PAW double counting = 62851.78112024 -61231.36577860
entropy T*S EENTRO = -0.00814400
eigenvalues EBANDS = -2438.37638470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.65615090 eV
energy without entropy = -388.64800690 energy(sigma->0) = -388.65343624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.3415488E+01 (-0.7686509E-01)
number of electron 674.0000015 magnetization 41.4209462
augmentation part 200.3028875 magnetization 27.5047727
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.565616 electrons x Angstroem
Tr[quadrupol] -14404.417296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009359 eV
added-field ion interaction 28.810895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63079E+00 rms(broyden)= 0.63075E+00
rms(prec ) = 0.65485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
2.3796 1.9350 0.9610 0.9610 0.6901 0.6901 0.5645 0.3529 0.3529 0.3217
0.1384 0.2371 0.2015 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.45371592
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400009.46723072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.51792870
PAW double counting = 62860.04474759 -61240.18119939
entropy T*S EENTRO = -0.01466415
eigenvalues EBANDS = -2450.45583412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.07163889 eV
energy without entropy = -392.05697474 energy(sigma->0) = -392.06675084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.4295852E+01 (-0.1128914E+00)
number of electron 674.0000015 magnetization 38.7749371
augmentation part 200.3941778 magnetization 26.1371434
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.631911 electrons x Angstroem
Tr[quadrupol] -14404.316118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011682 eV
added-field ion interaction 35.958527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62810E+00 rms(broyden)= 0.62809E+00
rms(prec ) = 0.65383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7203
2.6457 1.9714 1.0529 1.0529 0.7072 0.7072 0.4634 0.4634 0.3511 0.3511
0.1384 0.2682 0.2383 0.2028 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.59902524
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399992.08486215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.60221548
PAW double counting = 62800.68894967 -61180.94516295
entropy T*S EENTRO = -0.01435569
eigenvalues EBANDS = -2476.24419820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.36749131 eV
energy without entropy = -396.35313562 energy(sigma->0) = -396.36270608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.2619559E+01 (-0.7071431E-01)
number of electron 674.0000015 magnetization 35.4629187
augmentation part 200.4240681 magnetization 23.7508155
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.626858 electrons x Angstroem
Tr[quadrupol] -14404.102800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011496 eV
added-field ion interaction 33.800675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54101E+00 rms(broyden)= 0.54100E+00
rms(prec ) = 0.55700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
2.8735 2.0871 1.1313 1.1313 0.6868 0.6868 0.6256 0.6256 0.3510 0.3510
0.3118 0.1384 0.2438 0.1945 0.2004 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.44135917
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399983.97615957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.80590719
PAW double counting = 62741.62186984 -61121.66844275
entropy T*S EENTRO = -0.01781688
eigenvalues EBANDS = -2483.22466425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.98704997 eV
energy without entropy = -398.96923309 energy(sigma->0) = -398.98111101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11874
total energy-change (2. order) :-0.3638519E+01 (-0.1023282E+00)
number of electron 674.0000015 magnetization 30.6374324
augmentation part 200.3317569 magnetization 20.1980657
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.594579 electrons x Angstroem
Tr[quadrupol] -14404.388922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010342 eV
added-field ion interaction 28.512173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50672E+00 rms(broyden)= 0.50671E+00
rms(prec ) = 0.52051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
3.4145 2.2203 1.2533 1.2533 0.6704 0.6704 0.7667 0.7667 0.3517 0.3517
0.4179 0.2973 0.1384 0.2399 0.1892 0.2020 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.15401128
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399990.18136691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.13619265
PAW double counting = 62660.94410319 -61040.41159386
entropy T*S EENTRO = -0.01375180
eigenvalues EBANDS = -2473.28406121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.62556937 eV
energy without entropy = -402.61181757 energy(sigma->0) = -402.62098544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12685
total energy-change (2. order) :-0.4375611E+01 (-0.1706077E+00)
number of electron 674.0000015 magnetization 24.1726081
augmentation part 200.1624098 magnetization 15.5297700
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.492417 electrons x Angstroem
Tr[quadrupol] -14404.959460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007094 eV
added-field ion interaction 20.674746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49416E+00 rms(broyden)= 0.49415E+00
rms(prec ) = 0.52173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
5.5115 2.2289 1.3471 1.3471 0.8967 0.8967 0.6829 0.6829 0.5478 0.3518
0.3518 0.3260 0.1384 0.2831 0.2400 0.2024 0.1932 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.31983258
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400001.21342832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.85655590
PAW double counting = 62545.66876037 -60924.32925622
entropy T*S EENTRO = -0.02038533
eigenvalues EBANDS = -2456.31415689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.00118062 eV
energy without entropy = -406.98079529 energy(sigma->0) = -406.99438551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13268
total energy-change (2. order) :-0.3709392E+01 (-0.2120010E+00)
number of electron 674.0000015 magnetization 19.3410439
augmentation part 200.0433436 magnetization 13.6973484
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.364118 electrons x Angstroem
Tr[quadrupol] -14406.207807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003879 eV
added-field ion interaction 14.201566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60274E+00 rms(broyden)= 0.60273E+00
rms(prec ) = 0.63763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9296
6.3466 2.2959 1.3992 1.3992 0.9213 0.9213 0.6857 0.6857 0.5419 0.3519
0.3519 0.3335 0.2926 0.1384 0.2401 0.2038 0.1940 0.1940 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.84986796
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400014.18976204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06659221
PAW double counting = 62427.22075928 -60805.50914010
entropy T*S EENTRO = -0.02449493
eigenvalues EBANDS = -2438.15529227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71057259 eV
energy without entropy = -410.68607767 energy(sigma->0) = -410.70240762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11988
total energy-change (2. order) :-0.1731647E+01 (-0.7482944E-01)
number of electron 674.0000015 magnetization 18.7224030
augmentation part 200.0069999 magnetization 15.0463459
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.245166 electrons x Angstroem
Tr[quadrupol] -14407.220405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001758 eV
added-field ion interaction 6.636191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56928E+00 rms(broyden)= 0.56927E+00
rms(prec ) = 0.59142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8877
6.3849 2.3015 1.4068 1.4068 0.9201 0.9201 0.6858 0.6858 0.5382 0.3519
0.3519 0.3305 0.2917 0.1384 0.2400 0.2035 0.1933 0.1933 0.1197 0.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.28661279
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400023.95985258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.64278722
PAW double counting = 62321.13108366 -60699.02573219
entropy T*S EENTRO = -0.01763090
eigenvalues EBANDS = -2421.53038482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44221951 eV
energy without entropy = -412.42458862 energy(sigma->0) = -412.43634255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) :-0.4522360E+00 (-0.3980476E-02)
number of electron 674.0000015 magnetization 18.4832764
augmentation part 199.9949470 magnetization 15.0441133
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.228102 electrons x Angstroem
Tr[quadrupol] -14407.278924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001522 eV
added-field ion interaction 4.813170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54940E+00 rms(broyden)= 0.54940E+00
rms(prec ) = 0.57007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
6.5863 2.3132 1.4316 1.4316 0.9142 0.9142 0.6867 0.6867 0.5324 0.3518
0.3518 0.3581 0.3581 0.3267 0.2881 0.1384 0.2402 0.2029 0.1940 0.1940
0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.46382806
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400026.04409459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21764786
PAW double counting = 62309.36195281 -60687.19931090
entropy T*S EENTRO = -0.01569063
eigenvalues EBANDS = -2417.70968545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.89445555 eV
energy without entropy = -412.87876492 energy(sigma->0) = -412.88922534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10892
total energy-change (2. order) :-0.1236322E+00 (-0.1193502E-02)
number of electron 674.0000015 magnetization 15.1328374
augmentation part 199.9915339 magnetization 11.7963445
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.224388 electrons x Angstroem
Tr[quadrupol] -14407.308705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001473 eV
added-field ion interaction 4.065313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54792E+00 rms(broyden)= 0.54792E+00
rms(prec ) = 0.56793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9186
7.1240 2.3179 1.4073 1.4073 0.9135 0.9135 0.7563 0.7563 0.6773 0.6773
0.5562 0.3518 0.3518 0.3438 0.2979 0.1384 0.2413 0.2292 0.2017 0.1961
0.1894 0.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.71602051
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400027.00676874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.10186347
PAW double counting = 62305.87539098 -60683.70277956
entropy T*S EENTRO = -0.01477299
eigenvalues EBANDS = -2416.01793868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01808772 eV
energy without entropy = -413.00331473 energy(sigma->0) = -413.01316339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13277
total energy-change (2. order) :-0.7282738E+00 (-0.1452304E-01)
number of electron 674.0000015 magnetization 6.6159822
augmentation part 199.9977194 magnetization 4.3784583
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.170527 electrons x Angstroem
Tr[quadrupol] -14408.163015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000851 eV
added-field ion interaction 3.089496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50175E+00 rms(broyden)= 0.50175E+00
rms(prec ) = 0.51474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
12.3787 2.1895 2.0236 2.0236 1.2015 1.2015 0.6867 0.6867 0.7772 0.7772
0.6262 0.3518 0.3518 0.4419 0.3643 0.3027 0.1384 0.2531 0.2401 0.2020
0.1949 0.1911 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.74082550
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400031.56389407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34502793
PAW double counting = 62253.50973392 -60631.32853092
entropy T*S EENTRO = 0.00269401
eigenvalues EBANDS = -2410.48311521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74636155 eV
energy without entropy = -413.74905556 energy(sigma->0) = -413.74725956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15289
total energy-change (2. order) :-0.3754237E+00 (-0.3196866E-01)
number of electron 674.0000015 magnetization 4.9019948
augmentation part 200.0136977 magnetization 4.0565462
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.014749 electrons x Angstroem
Tr[quadrupol] -14410.263434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.267213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40906E+00 rms(broyden)= 0.40905E+00
rms(prec ) = 0.43507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
14.3967 2.0973 2.0973 2.0737 1.1567 1.1567 0.6875 0.6875 0.7354 0.7354
0.7297 0.3518 0.3518 0.4173 0.4173 0.1384 0.3265 0.3092 0.2500 0.2397
0.2021 0.1910 0.1949 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91938682
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400045.08322755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.81665417
PAW double counting = 62169.54147241 -60547.44126483
entropy T*S EENTRO = 0.00469281
eigenvalues EBANDS = -2393.91039637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12178526 eV
energy without entropy = -414.12647807 energy(sigma->0) = -414.12334953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12644
total energy-change (2. order) :-0.2315961E+00 (-0.6613509E-02)
number of electron 674.0000015 magnetization 5.9045224
augmentation part 199.9834171 magnetization 5.3861601
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.037941 electrons x Angstroem
Tr[quadrupol] -14410.810462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -0.687385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34455E+00 rms(broyden)= 0.34455E+00
rms(prec ) = 0.36655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
14.9176 2.0109 2.0109 1.9955 1.2019 1.2019 0.8457 0.8457 0.6886 0.6886
0.6750 0.5342 0.5342 0.3517 0.3517 0.3570 0.3032 0.1384 0.2507 0.2396
0.2018 0.1910 0.1952 0.2099 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96475267
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400050.81994648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54111387
PAW double counting = 62202.63666735 -60580.78674467
entropy T*S EENTRO = 0.00863646
eigenvalues EBANDS = -2386.92875783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35338134 eV
energy without entropy = -414.36201779 energy(sigma->0) = -414.35626016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12198
total energy-change (2. order) :-0.6052991E+00 (-0.5786374E-02)
number of electron 674.0000015 magnetization 5.6373301
augmentation part 199.9662729 magnetization 4.7955007
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.026483 electrons x Angstroem
Tr[quadrupol] -14410.634095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.479799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29436E+00 rms(broyden)= 0.29435E+00
rms(prec ) = 0.31393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
16.7124 2.0905 2.0905 1.9003 1.3370 1.3370 1.0515 1.0515 0.6876 0.6876
0.6238 0.6238 0.5594 0.3517 0.3517 0.3795 0.3287 0.3035 0.1384 0.2503
0.2398 0.2020 0.1949 0.1910 0.1634 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17236090
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400048.34114681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94809740
PAW double counting = 62267.19737849 -60645.67674223
entropy T*S EENTRO = 0.00538952
eigenvalues EBANDS = -2389.29491501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95868047 eV
energy without entropy = -414.96406999 energy(sigma->0) = -414.96047698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12457
total energy-change (2. order) :-0.7093299E+00 (-0.6421066E-02)
number of electron 674.0000015 magnetization 2.8163431
augmentation part 199.9806747 magnetization 1.9446013
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.038728 electrons x Angstroem
Tr[quadrupol] -14410.610701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -0.701641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26236E+00 rms(broyden)= 0.26235E+00
rms(prec ) = 0.30027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
20.0807 2.2982 2.2982 1.9501 1.3910 1.3910 1.1104 1.1104 0.6871 0.6871
0.6663 0.6663 0.5240 0.5240 0.3518 0.3518 0.3652 0.1384 0.2974 0.2813
0.2490 0.2397 0.2021 0.1911 0.1949 0.1630 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95049515
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400037.72369263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10512192
PAW double counting = 62328.00892580 -60706.93816031
entropy T*S EENTRO = 0.00794089
eigenvalues EBANDS = -2399.10953852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66801042 eV
energy without entropy = -415.67595131 energy(sigma->0) = -415.67065739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12022
total energy-change (2. order) :-0.3210044E+00 (-0.4923364E-02)
number of electron 674.0000015 magnetization 1.6681348
augmentation part 200.0132758 magnetization 1.2998929
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.106302 electrons x Angstroem
Tr[quadrupol] -14410.928037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -2.243080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23146E+00 rms(broyden)= 0.23146E+00
rms(prec ) = 0.27859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
21.8427 2.3942 2.3942 1.9677 1.5216 1.5216 1.0581 1.0581 0.6876 0.6876
0.7133 0.7133 0.5990 0.5003 0.3518 0.3518 0.4091 0.3484 0.3037 0.1384
0.2595 0.2398 0.2458 0.2020 0.1949 0.1911 0.1632 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40876995
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400023.25283850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53241776
PAW double counting = 62324.06365015 -60703.16157200
entropy T*S EENTRO = 0.00486487
eigenvalues EBANDS = -2411.61520438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98901486 eV
energy without entropy = -415.99387973 energy(sigma->0) = -415.99063648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10811
total energy-change (2. order) :-0.6533299E-01 (-0.1754711E-02)
number of electron 674.0000015 magnetization 1.5223142
augmentation part 200.0370431 magnetization 1.3984847
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.115727 electrons x Angstroem
Tr[quadrupol] -14410.767547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000392 eV
added-field ion interaction -2.441944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20737E+00 rms(broyden)= 0.20737E+00
rms(prec ) = 0.25054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
22.4013 2.4171 2.4171 1.8828 1.6458 1.6458 1.0292 1.0292 0.6883 0.6883
0.7513 0.7513 0.6450 0.4786 0.4786 0.3518 0.3518 0.3731 0.1384 0.3210
0.2998 0.2489 0.2417 0.2417 0.2021 0.1911 0.1949 0.1631 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.20984440
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -400009.41714582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31838642
PAW double counting = 62331.05422251 -60710.29820724
entropy T*S EENTRO = 0.00369480
eigenvalues EBANDS = -2424.95604020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05434785 eV
energy without entropy = -416.05804265 energy(sigma->0) = -416.05557945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10403
total energy-change (2. order) :-0.1246291E+00 (-0.7780295E-03)
number of electron 674.0000015 magnetization 1.3718694
augmentation part 200.0552747 magnetization 1.2763060
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.096256 electrons x Angstroem
Tr[quadrupol] -14410.345220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction -2.031085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18022E+00 rms(broyden)= 0.18022E+00
rms(prec ) = 0.21465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
22.8803 2.3833 2.3833 1.8284 1.8284 1.6996 1.0489 1.0489 0.6884 0.6884
0.7885 0.7885 0.6404 0.5360 0.5360 0.3518 0.3518 0.4118 0.3531 0.3008
0.1384 0.2619 0.2486 0.2399 0.1910 0.1950 0.2023 0.2012 0.1631 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.62082439
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399996.54545895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11330920
PAW double counting = 62341.90762490 -60721.27436185
entropy T*S EENTRO = 0.00417819
eigenvalues EBANDS = -2438.03599006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17897691 eV
energy without entropy = -416.18315510 energy(sigma->0) = -416.18036964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.1365061E+00 (-0.6492297E-03)
number of electron 674.0000015 magnetization 0.9744419
augmentation part 200.0782501 magnetization 0.9080571
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.068441 electrons x Angstroem
Tr[quadrupol] -14409.883390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -1.444175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15376E+00 rms(broyden)= 0.15376E+00
rms(prec ) = 0.18532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
23.5985 2.6159 2.6159 1.8894 1.8894 1.4830 1.1475 1.1475 0.8577 0.8577
0.6877 0.6877 0.6391 0.6391 0.5598 0.5087 0.3518 0.3518 0.3668 0.3032
0.3032 0.1384 0.2516 0.2402 0.2434 0.2021 0.1949 0.1911 0.1631 0.1683
0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20786861
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399982.84120226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89878355
PAW double counting = 62351.55624358 -60731.05014659
entropy T*S EENTRO = 0.00300435
eigenvalues EBANDS = -2452.12093149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31548297 eV
energy without entropy = -416.31848732 energy(sigma->0) = -416.31648442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11113
total energy-change (2. order) :-0.8374305E-01 (-0.8444468E-03)
number of electron 674.0000015 magnetization 0.9447127
augmentation part 200.1094826 magnetization 0.9538164
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.031038 electrons x Angstroem
Tr[quadrupol] -14409.165117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -0.654928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11608E+00 rms(broyden)= 0.11608E+00
rms(prec ) = 0.13784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4481
23.6676 2.6707 2.6707 1.9009 1.9009 1.5192 1.1895 1.1895 0.8974 0.8974
0.6874 0.6874 0.6888 0.6888 0.5783 0.3518 0.3518 0.4722 0.4179 0.3529
0.1384 0.2983 0.2983 0.2513 0.2414 0.2414 0.2020 0.1949 0.1911 0.1631
0.1700 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99722379
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399961.75472962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70537598
PAW double counting = 62358.20530679 -60737.83706160
entropy T*S EENTRO = 0.00278229
eigenvalues EBANDS = -2473.74902093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39922601 eV
energy without entropy = -416.40200830 energy(sigma->0) = -416.40015344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10505
total energy-change (2. order) :-0.8799738E-01 (-0.3063201E-03)
number of electron 674.0000015 magnetization 1.1075897
augmentation part 200.1212800 magnetization 1.1133277
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.005836 electrons x Angstroem
Tr[quadrupol] -14408.692374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.245034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98509E-01 rms(broyden)= 0.98509E-01
rms(prec ) = 0.11581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
23.6207 2.6806 2.6806 1.9103 1.9103 1.6182 1.2409 1.2409 0.9760 0.9760
0.6876 0.6876 0.7265 0.7265 0.5987 0.4752 0.4752 0.3518 0.3518 0.3703
0.3402 0.1384 0.3000 0.2920 0.2508 0.2401 0.2426 0.2021 0.1949 0.1911
0.1631 0.1698 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40714555
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399948.71527254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57807597
PAW double counting = 62360.34478248 -60740.00216980
entropy T*S EENTRO = 0.00250107
eigenvalues EBANDS = -2487.13318341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48722340 eV
energy without entropy = -416.48972446 energy(sigma->0) = -416.48805709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11029
total energy-change (2. order) :-0.8154766E-01 (-0.3866002E-03)
number of electron 674.0000015 magnetization 1.1755715
augmentation part 200.1320350 magnetization 1.1283138
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.043877 electrons x Angstroem
Tr[quadrupol] -14407.997173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 2.234966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90844E-01 rms(broyden)= 0.90843E-01
rms(prec ) = 0.11057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
23.6494 2.7302 2.7302 1.9721 1.9721 1.7936 1.2448 1.2448 1.0505 1.0505
0.6879 0.6879 0.7681 0.7681 0.5557 0.5557 0.5698 0.3518 0.3518 0.4557
0.3614 0.1384 0.3016 0.3016 0.2621 0.2504 0.2402 0.2402 0.2021 0.1949
0.1911 0.1631 0.1698 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88708987
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399931.52432248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46613155
PAW double counting = 62363.38980012 -60743.04807058
entropy T*S EENTRO = 0.00237947
eigenvalues EBANDS = -2506.77267629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56877106 eV
energy without entropy = -416.57115053 energy(sigma->0) = -416.56956421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11790
total energy-change (2. order) :-0.4311186E-01 (-0.5381028E-03)
number of electron 674.0000015 magnetization 1.0902555
augmentation part 200.1460261 magnetization 0.9991749
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.102132 electrons x Angstroem
Tr[quadrupol] -14407.113707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000305 eV
added-field ion interaction 5.507018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84497E-01 rms(broyden)= 0.84496E-01
rms(prec ) = 0.10338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4150
23.7141 3.1880 2.0856 2.0856 2.1852 2.1852 1.2507 1.2507 1.0654 1.0654
0.8304 0.8304 0.6879 0.6879 0.6327 0.6327 0.5107 0.5107 0.3518 0.3518
0.3652 0.1384 0.3169 0.3018 0.2880 0.2511 0.2409 0.2409 0.2020 0.1949
0.1911 0.1913 0.1631 0.1697 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.15889337
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399908.88384821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37682285
PAW double counting = 62367.38116941 -60747.04534225
entropy T*S EENTRO = 0.00214080
eigenvalues EBANDS = -2532.63261618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61188292 eV
energy without entropy = -416.61402372 energy(sigma->0) = -416.61259652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12182
total energy-change (2. order) :-0.4269081E-01 (-0.6750864E-03)
number of electron 674.0000015 magnetization 0.7883037
augmentation part 200.1614805 magnetization 0.6771991
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.157776 electrons x Angstroem
Tr[quadrupol] -14406.053790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000728 eV
added-field ion interaction 7.565909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59120E-01 rms(broyden)= 0.59118E-01
rms(prec ) = 0.69081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
23.7480 4.0344 2.2307 2.2307 2.0459 2.0459 1.3836 1.3836 1.0807 1.0807
0.8952 0.8952 0.6878 0.6878 0.6835 0.6835 0.5345 0.5345 0.3518 0.3518
0.4308 0.3596 0.3040 0.3040 0.1384 0.2744 0.2505 0.2403 0.2416 0.2021
0.1949 0.1911 0.1631 0.1668 0.1702 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.21736097
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399882.90209474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27616268
PAW double counting = 62371.45223324 -60751.12511395
entropy T*S EENTRO = 0.00203609
eigenvalues EBANDS = -2560.60605530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65457373 eV
energy without entropy = -416.65660982 energy(sigma->0) = -416.65525242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12842
total energy-change (2. order) :-0.1162511E+00 (-0.1132505E-02)
number of electron 674.0000015 magnetization 0.7173775
augmentation part 200.1816010 magnetization 0.6199668
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.220506 electrons x Angstroem
Tr[quadrupol] -14404.622276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001422 eV
added-field ion interaction 9.258250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41768E-01 rms(broyden)= 0.41764E-01
rms(prec ) = 0.45012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
23.6316 4.9540 2.1943 2.1943 2.0004 2.0004 1.4456 1.4456 1.1163 1.1163
1.0943 0.6878 0.6878 0.8809 0.7010 0.7010 0.6226 0.5138 0.5138 0.3518
0.3518 0.3652 0.3387 0.1384 0.3011 0.3011 0.2621 0.2500 0.2405 0.2418
0.2021 0.1949 0.1911 0.1631 0.1699 0.1678 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.90900750
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399848.72395207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08441580
PAW double counting = 62375.66385532 -60755.34372091
entropy T*S EENTRO = 0.00207678
eigenvalues EBANDS = -2596.39340456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77082486 eV
energy without entropy = -416.77290163 energy(sigma->0) = -416.77151711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12089
total energy-change (2. order) :-0.6822206E-01 (-0.6802744E-03)
number of electron 674.0000015 magnetization 0.6960117
augmentation part 200.1944333 magnetization 0.5811267
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.277408 electrons x Angstroem
Tr[quadrupol] -14403.431905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002251 eV
added-field ion interaction 10.819656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47590E-01 rms(broyden)= 0.47588E-01
rms(prec ) = 0.54982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4303
23.6046 5.5144 2.3835 2.3835 1.9948 1.9948 1.8674 1.1394 1.1394 1.1019
1.1019 0.6878 0.6878 0.7922 0.7922 0.6525 0.6525 0.5117 0.5117 0.3518
0.3518 0.4705 0.3607 0.3293 0.1384 0.2967 0.2967 0.2557 0.2506 0.2405
0.2405 0.2021 0.1949 0.1911 0.1631 0.1699 0.1677 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.46958508
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399822.14036453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97477301
PAW double counting = 62382.34985413 -60762.05127164
entropy T*S EENTRO = 0.00232314
eigenvalues EBANDS = -2624.47484340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83904692 eV
energy without entropy = -416.84137006 energy(sigma->0) = -416.83982130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10941
total energy-change (2. order) :-0.3237305E-01 (-0.1780070E-03)
number of electron 674.0000015 magnetization 0.4409696
augmentation part 200.1967190 magnetization 0.3201693
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.299492 electrons x Angstroem
Tr[quadrupol] -14402.918615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002624 eV
added-field ion interaction 10.787420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43574E-01 rms(broyden)= 0.43573E-01
rms(prec ) = 0.48990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
23.8325 6.4189 2.4800 2.4800 2.2581 2.0297 2.0297 1.2001 1.2001 1.0883
1.0883 0.9092 0.9092 0.6878 0.6878 0.6891 0.6891 0.6439 0.5097 0.5097
0.3518 0.3518 0.3888 0.3584 0.1384 0.3042 0.3042 0.2794 0.2511 0.2395
0.2438 0.2438 0.2021 0.1949 0.1911 0.1631 0.1699 0.1677 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.43697590
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399811.90283468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93299515
PAW double counting = 62385.63759707 -60765.35553479
entropy T*S EENTRO = 0.00233984
eigenvalues EBANDS = -2634.65385574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87141997 eV
energy without entropy = -416.87375981 energy(sigma->0) = -416.87219992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11564
total energy-change (2. order) :-0.8668990E-01 (-0.3175626E-03)
number of electron 674.0000015 magnetization 0.1183135
augmentation part 200.1989773 magnetization 0.0450016
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.311116 electrons x Angstroem
Tr[quadrupol] -14402.483437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002832 eV
added-field ion interaction 11.206103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33271E-01 rms(broyden)= 0.33270E-01
rms(prec ) = 0.36548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
24.1250 7.7881 2.5988 2.5988 2.3123 1.9969 1.9969 1.2298 1.2298 1.1855
1.1855 0.9563 0.9563 0.6878 0.6878 0.7082 0.7082 0.6805 0.5297 0.5297
0.5084 0.3518 0.3518 0.3672 0.3583 0.1384 0.3035 0.3035 0.2759 0.2505
0.2453 0.2402 0.2402 0.2021 0.1949 0.1911 0.1631 0.1699 0.1677 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.85545174
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399802.59908340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83633209
PAW double counting = 62384.69935975 -60764.43900090
entropy T*S EENTRO = 0.00251483
eigenvalues EBANDS = -2644.34458127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95810987 eV
energy without entropy = -416.96062471 energy(sigma->0) = -416.95894815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11994
total energy-change (2. order) :-0.8375036E-01 (-0.4200708E-03)
number of electron 674.0000015 magnetization -0.0617392
augmentation part 200.1989376 magnetization -0.0698865
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.310014 electrons x Angstroem
Tr[quadrupol] -14402.184910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002812 eV
added-field ion interaction 11.166422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31014E-01 rms(broyden)= 0.31014E-01
rms(prec ) = 0.35940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
24.2540 8.8879 2.5908 2.5908 2.4015 2.0183 2.0183 1.3929 1.3929 1.2127
1.2127 0.9320 0.9320 0.6878 0.6878 0.7412 0.7219 0.7219 0.6310 0.5073
0.5073 0.3518 0.3518 0.3902 0.3636 0.1384 0.3330 0.3016 0.3016 0.2747
0.2506 0.2434 0.2418 0.2394 0.2021 0.1949 0.1911 0.1631 0.1699 0.1677
0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.81579088
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399796.21552348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74305183
PAW double counting = 62380.87762527 -60760.62083836
entropy T*S EENTRO = 0.00252158
eigenvalues EBANDS = -2650.67538524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04186023 eV
energy without entropy = -417.04438182 energy(sigma->0) = -417.04270076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11722
total energy-change (2. order) :-0.6905181E-01 (-0.3064831E-03)
number of electron 674.0000015 magnetization -0.0911107
augmentation part 200.1936202 magnetization -0.0612094
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.298083 electrons x Angstroem
Tr[quadrupol] -14402.080869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002599 eV
added-field ion interaction 10.736670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25792E-01 rms(broyden)= 0.25791E-01
rms(prec ) = 0.31108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
24.2772 9.4926 2.6288 2.6288 2.0756 2.0756 1.8849 1.8849 1.5644 1.2126
1.2126 0.9021 0.9021 0.6878 0.6878 0.8479 0.8479 0.6724 0.6724 0.5764
0.5023 0.5023 0.3518 0.3518 0.3796 0.3611 0.1384 0.3124 0.3005 0.3005
0.2742 0.2504 0.2441 0.2397 0.2409 0.2021 0.1949 0.1911 0.1631 0.1699
0.1677 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.38625122
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399795.10674272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67641533
PAW double counting = 62379.07097571 -60758.82153437
entropy T*S EENTRO = 0.00253741
eigenvalues EBANDS = -2651.34971192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11091205 eV
energy without entropy = -417.11344946 energy(sigma->0) = -417.11175785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11075
total energy-change (2. order) :-0.2586613E-01 (-0.9366720E-04)
number of electron 674.0000015 magnetization -0.0949207
augmentation part 200.1876438 magnetization -0.0575554
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.283543 electrons x Angstroem
Tr[quadrupol] -14402.165951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002352 eV
added-field ion interaction 10.212956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17987E-01 rms(broyden)= 0.17986E-01
rms(prec ) = 0.21484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5211
24.2905 9.8282 2.8282 2.8282 2.2802 2.2802 1.9836 1.9836 1.2726 1.2109
1.2109 0.9438 0.9438 0.9130 0.9130 0.6878 0.6878 0.6845 0.6845 0.5889
0.5058 0.5058 0.3518 0.3518 0.3918 0.3688 0.3515 0.1384 0.3061 0.3017
0.2874 0.2716 0.2505 0.2437 0.2414 0.2395 0.2021 0.1949 0.1911 0.1631
0.1699 0.1677 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.86278456
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399798.08159540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65981577
PAW double counting = 62378.00883194 -60757.75504229
entropy T*S EENTRO = 0.00240927
eigenvalues EBANDS = -2647.86487932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13677818 eV
energy without entropy = -417.13918744 energy(sigma->0) = -417.13758126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11221
total energy-change (2. order) :-0.1794702E-01 (-0.7655864E-04)
number of electron 674.0000015 magnetization -0.0846997
augmentation part 200.1813931 magnetization -0.0446602
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.264173 electrons x Angstroem
Tr[quadrupol] -14402.339533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002042 eV
added-field ion interaction 9.515254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11980E-01 rms(broyden)= 0.11979E-01
rms(prec ) = 0.13832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
24.3236 10.0837 3.1239 3.1239 2.4164 2.4164 1.9586 1.9586 1.2251 1.2251
1.2865 0.9435 0.9435 0.9699 0.9699 0.6878 0.6878 0.7035 0.7035 0.5971
0.5971 0.5112 0.5112 0.3518 0.3518 0.3860 0.3619 0.1384 0.3247 0.3025
0.3025 0.2749 0.2555 0.2507 0.2429 0.2417 0.2394 0.2021 0.1949 0.1911
0.1631 0.1699 0.1677 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.16539293
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399803.02227968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65382576
PAW double counting = 62376.91801076 -60756.65750196
entropy T*S EENTRO = 0.00235403
eigenvalues EBANDS = -2642.24542432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15472520 eV
energy without entropy = -417.15707922 energy(sigma->0) = -417.15550987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10810
total energy-change (2. order) :-0.1466741E-01 (-0.3701979E-04)
number of electron 674.0000015 magnetization -0.0582554
augmentation part 200.1779195 magnetization -0.0211790
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.248457 electrons x Angstroem
Tr[quadrupol] -14402.479911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001806 eV
added-field ion interaction 8.949167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99343E-02 rms(broyden)= 0.99338E-02
rms(prec ) = 0.11728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
24.3356 9.9066 2.9165 2.3761 2.3761 1.8575 1.8575 1.2043 1.2043 1.1136
0.9152 0.9152 0.7920 0.7920 0.7335 0.5895 0.5895 0.4354 0.4354 0.4960
0.4960 0.4158 0.3621 0.3469 0.3172 0.3065 0.2957 0.1715 0.1715 0.1645
0.1658 0.1681 0.1885 0.1945 0.2749 0.2560 0.2397 0.2428 0.2428 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.59954100
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399806.85630685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64915984
PAW double counting = 62375.34881986 -60755.07245169
entropy T*S EENTRO = 0.00232517
eigenvalues EBANDS = -2637.87137722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16939261 eV
energy without entropy = -417.17171778 energy(sigma->0) = -417.17016766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11249
total energy-change (2. order) :-0.1142743E-01 (-0.3691887E-04)
number of electron 674.0000015 magnetization -0.0019764
augmentation part 200.1749128 magnetization 0.0238264
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.233557 electrons x Angstroem
Tr[quadrupol] -14402.651055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001596 eV
added-field ion interaction 9.109342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64514E-02 rms(broyden)= 0.64503E-02
rms(prec ) = 0.81815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5314
24.1444 10.6978 2.9204 2.4940 2.4940 1.8649 1.8649 1.1923 1.1923 1.1612
1.1612 0.9127 0.9127 0.7368 0.7368 0.5827 0.5804 0.5804 0.4356 0.4356
0.4968 0.4968 0.3706 0.3443 0.3443 0.1694 0.1694 0.1649 0.1659 0.1684
0.1886 0.1945 0.3180 0.2972 0.2972 0.2742 0.2529 0.2429 0.2429 0.2398
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.75992594
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399810.72938296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65296441
PAW double counting = 62370.82006104 -60750.49350372
entropy T*S EENTRO = 0.00244434
eigenvalues EBANDS = -2634.22422637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18082004 eV
energy without entropy = -417.18326437 energy(sigma->0) = -417.18163481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.1285263E-01 (-0.1618277E-04)
number of electron 674.0000015 magnetization 0.0079863
augmentation part 200.1730858 magnetization 0.0178339
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.227609 electrons x Angstroem
Tr[quadrupol] -14402.677187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001516 eV
added-field ion interaction 8.877355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52944E-02 rms(broyden)= 0.52942E-02
rms(prec ) = 0.74262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
24.1286 11.1662 2.9402 2.5837 2.5837 1.8773 1.8773 1.3558 1.3558 1.2095
1.2095 0.9118 0.9118 0.7451 0.7451 0.6400 0.6400 0.4299 0.4299 0.5082
0.5082 0.5203 0.4470 0.3633 0.3451 0.1685 0.1685 0.1649 0.1659 0.1686
0.1886 0.1944 0.3237 0.3237 0.2961 0.2961 0.2741 0.2543 0.2427 0.2427
0.2398 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.52801946
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399811.90938326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64685958
PAW double counting = 62371.68740403 -60751.35958251
entropy T*S EENTRO = 0.00247219
eigenvalues EBANDS = -2632.82035943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19367266 eV
energy without entropy = -417.19614485 energy(sigma->0) = -417.19449672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9563
total energy-change (2. order) :-0.8812004E-02 (-0.1276677E-04)
number of electron 674.0000015 magnetization -0.0128878
augmentation part 200.1726062 magnetization -0.0089073
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.221812 electrons x Angstroem
Tr[quadrupol] -14402.740428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001439 eV
added-field ion interaction 9.313069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49516E-02 rms(broyden)= 0.49514E-02
rms(prec ) = 0.70172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
24.1540 11.6112 2.9815 2.7015 2.7015 1.8223 1.8223 1.5896 1.5896 1.2217
1.2217 0.9024 0.9024 0.7798 0.7798 0.7018 0.7018 0.5449 0.5449 0.4267
0.4267 0.4921 0.4921 0.3710 0.3710 0.3578 0.1689 0.1689 0.1647 0.1658
0.1685 0.1886 0.1944 0.3221 0.3053 0.2989 0.2839 0.2734 0.2540 0.2428
0.2428 0.2399 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.96381001
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399812.92422004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64083341
PAW double counting = 62372.00981730 -60751.68463556
entropy T*S EENTRO = 0.00246451
eigenvalues EBANDS = -2632.24145158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20248467 eV
energy without entropy = -417.20494918 energy(sigma->0) = -417.20330617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8970
total energy-change (2. order) :-0.3499663E-02 (-0.8664474E-05)
number of electron 674.0000015 magnetization -0.0073858
augmentation part 200.1738065 magnetization -0.0017244
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.216545 electrons x Angstroem
Tr[quadrupol] -14402.804590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001372 eV
added-field ion interaction 9.738025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41315E-02 rms(broyden)= 0.41314E-02
rms(prec ) = 0.56384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
24.1009 11.9267 3.0787 2.7253 2.7253 1.8579 1.8579 1.6488 1.6488 1.2012
1.2012 0.9112 0.9112 0.8484 0.8484 0.7115 0.7115 0.5682 0.5682 0.4195
0.4195 0.5038 0.5038 0.5074 0.3723 0.3515 0.3515 0.1691 0.1691 0.1647
0.1658 0.1685 0.1889 0.1945 0.3195 0.3008 0.3008 0.2754 0.2723 0.2546
0.2430 0.2430 0.2399 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.38883382
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399813.70122907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63667937
PAW double counting = 62371.80591986 -60751.48544824
entropy T*S EENTRO = 0.00249561
eigenvalues EBANDS = -2631.88413295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20598433 eV
energy without entropy = -417.20847994 energy(sigma->0) = -417.20681620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7575
total energy-change (2. order) :-0.7354655E-03 (-0.2427787E-05)
number of electron 674.0000015 magnetization -0.0071868
augmentation part 200.1741516 magnetization -0.0032858
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.214270 electrons x Angstroem
Tr[quadrupol] -14402.888893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001343 eV
added-field ion interaction 10.914309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30112E-02 rms(broyden)= 0.30111E-02
rms(prec ) = 0.41535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
19.9778 10.5074 2.6712 2.2749 2.2749 1.6378 1.6378 1.6728 1.2916 1.0093
1.0093 0.8997 0.7687 0.7687 0.6244 0.6244 0.5336 0.5336 0.5660 0.4333
0.3991 0.3891 0.3611 0.1497 0.1590 0.1652 0.1676 0.1696 0.1863 0.1955
0.3384 0.3127 0.2963 0.2963 0.2740 0.2686 0.2494 0.2399 0.2456 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.56514568
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399814.22535850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63668756
PAW double counting = 62371.89842015 -60751.57948437
entropy T*S EENTRO = 0.00248394
eigenvalues EBANDS = -2632.53551155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20671979 eV
energy without entropy = -417.20920373 energy(sigma->0) = -417.20754777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6354
total energy-change (2. order) : 0.1163583E-03 (-0.9689138E-06)
number of electron 674.0000015 magnetization -0.0069532
augmentation part 200.1741084 magnetization -0.0023684
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.213191 electrons x Angstroem
Tr[quadrupol] -14402.882905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001330 eV
added-field ion interaction 10.223246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14887E-02 rms(broyden)= 0.14884E-02
rms(prec ) = 0.16694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
19.9921 10.7141 2.8625 2.3182 2.0342 2.0342 1.6844 1.6844 1.3127 0.9925
0.9925 0.9001 0.7837 0.7837 0.6835 0.6235 0.6235 0.6235 0.4770 0.4770
0.4765 0.4005 0.1357 0.3713 0.3641 0.1634 0.1650 0.1679 0.1696 0.1862
0.1952 0.3249 0.3062 0.2942 0.2942 0.2740 0.2673 0.2493 0.2399 0.2456
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.87409669
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399814.85844096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63803498
PAW double counting = 62372.13826966 -60751.82118162
entropy T*S EENTRO = 0.00247471
eigenvalues EBANDS = -2631.21075418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20660344 eV
energy without entropy = -417.20907815 energy(sigma->0) = -417.20742834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6387
total energy-change (2. order) :-0.2535047E-03 (-0.5664607E-06)
number of electron 674.0000015 magnetization -0.0080926
augmentation part 200.1740253 magnetization -0.0039244
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.211912 electrons x Angstroem
Tr[quadrupol] -14402.865498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001314 eV
added-field ion interaction 9.529668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12417E-02 rms(broyden)= 0.12414E-02
rms(prec ) = 0.14562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
19.9968 10.9260 3.0754 2.3945 2.0646 2.0646 1.7155 1.7155 1.3114 1.0179
1.0179 0.9033 0.9033 0.8223 0.8223 0.6448 0.6448 0.6101 0.4801 0.4801
0.4615 0.4173 0.3872 0.1361 0.3655 0.3469 0.1630 0.1650 0.1678 0.1695
0.1862 0.1951 0.3156 0.3027 0.2952 0.2898 0.2649 0.2738 0.2494 0.2399
0.2456 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.18053456
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399815.23211571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63847894
PAW double counting = 62372.09315716 -60751.77469569
entropy T*S EENTRO = 0.00247934
eigenvalues EBANDS = -2630.14559283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20685694 eV
energy without entropy = -417.20933629 energy(sigma->0) = -417.20768339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6437
total energy-change (2. order) :-0.2823469E-03 (-0.5473375E-06)
number of electron 674.0000015 magnetization -0.0036655
augmentation part 200.1740829 magnetization 0.0002594
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.210700 electrons x Angstroem
Tr[quadrupol] -14402.881072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001299 eV
added-field ion interaction 9.475140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90506E-03 rms(broyden)= 0.90476E-03
rms(prec ) = 0.10057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
20.0171 11.1758 3.1900 2.4205 2.0526 2.0526 1.6597 1.6597 1.2238 1.2238
1.2699 0.9168 0.9168 0.8385 0.8385 0.6762 0.6762 0.5870 0.4821 0.4821
0.4986 0.4986 0.3981 0.3767 0.3632 0.1372 0.1623 0.1651 0.1678 0.1695
0.1859 0.1956 0.3287 0.3101 0.2966 0.2966 0.2399 0.2428 0.2456 0.2495
0.2545 0.2717 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.12602193
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399815.60027404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63886710
PAW double counting = 62371.99999935 -60751.67994828
entropy T*S EENTRO = 0.00247602
eigenvalues EBANDS = -2629.72517865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20713929 eV
energy without entropy = -417.20961531 energy(sigma->0) = -417.20796463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5005
total energy-change (2. order) :-0.1444735E-03 (-0.2823055E-06)
number of electron 674.0000015 magnetization 0.0031312
augmentation part 200.1740278 magnetization 0.0057911
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.209970 electrons x Angstroem
Tr[quadrupol] -14402.922060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001290 eV
added-field ion interaction 10.068797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57632E-03 rms(broyden)= 0.57589E-03
rms(prec ) = 0.62397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
20.1988 11.3800 3.3153 2.4270 2.0517 2.0517 1.5982 1.5982 1.5217 1.5217
1.0364 0.9319 0.9319 0.8766 0.8766 0.7248 0.7248 0.5575 0.5575 0.4850
0.4850 0.4884 0.4047 0.1392 0.3903 0.3781 0.3615 0.1606 0.1651 0.1696
0.1677 0.1852 0.1959 0.3273 0.3091 0.2952 0.2952 0.2692 0.2398 0.2416
0.2499 0.2483 0.2455 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.71968776
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399815.84760636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63945039
PAW double counting = 62372.02735748 -60751.70641187
entropy T*S EENTRO = 0.00247897
eigenvalues EBANDS = -2630.07313741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20728376 eV
energy without entropy = -417.20976273 energy(sigma->0) = -417.20811008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5247
total energy-change (2. order) :-0.1165387E-03 (-0.2530879E-06)
number of electron 674.0000015 magnetization 0.0036100
augmentation part 200.1738902 magnetization 0.0045557
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.209348 electrons x Angstroem
Tr[quadrupol] -14402.960918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001282 eV
added-field ion interaction 10.663574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34095E-03 rms(broyden)= 0.34025E-03
rms(prec ) = 0.38087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
14.2149 11.2430 2.8844 2.2165 2.2165 2.0121 2.0121 1.0973 1.0973 1.1601
0.9715 0.7786 0.7786 0.7397 0.7397 0.6193 0.5180 0.5180 0.4495 0.4495
0.1374 0.3781 0.3676 0.3539 0.3539 0.1991 0.1621 0.1651 0.1679 0.1695
0.3275 0.3095 0.2973 0.2745 0.2354 0.2549 0.2415 0.2456 0.2689 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.31447164
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399816.07247340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64009986
PAW double counting = 62372.13533218 -60751.81404417
entropy T*S EENTRO = 0.00247305
eigenvalues EBANDS = -2630.44415674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20740030 eV
energy without entropy = -417.20987335 energy(sigma->0) = -417.20822465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4006
total energy-change (2. order) :-0.1803409E-03 (-0.1697456E-06)
number of electron 674.0000015 magnetization -0.0011871
augmentation part 200.1738779 magnetization -0.0007081
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.208893 electrons x Angstroem
Tr[quadrupol] -14402.996348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001277 eV
added-field ion interaction 11.263676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37990E-03 rms(broyden)= 0.37927E-03
rms(prec ) = 0.46235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
14.0692 11.2037 2.9364 2.2626 2.2626 2.2651 2.0539 1.1439 1.1439 1.1688
1.0261 0.9551 0.7609 0.7609 0.6927 0.6927 0.5320 0.5320 0.4715 0.4715
0.1373 0.1615 0.1695 0.1679 0.1651 0.1992 0.3893 0.3731 0.3584 0.3584
0.3463 0.3226 0.3087 0.2971 0.2744 0.2690 0.2349 0.2548 0.2410 0.2457
0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.91457994
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399816.19721857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64014559
PAW double counting = 62372.17807340 -60751.85689801
entropy T*S EENTRO = 0.00247065
eigenvalues EBANDS = -2630.91963091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20758064 eV
energy without entropy = -417.21005129 energy(sigma->0) = -417.20840419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4100
total energy-change (2. order) :-0.2014594E-03 (-0.1693641E-06)
number of electron 674.0000015 magnetization -0.0022937
augmentation part 200.1739547 magnetization -0.0008353
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.208555 electrons x Angstroem
Tr[quadrupol] -14403.030694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001272 eV
added-field ion interaction 11.867715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34725E-03 rms(broyden)= 0.34657E-03
rms(prec ) = 0.43076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
14.0571 11.1996 3.1068 2.4628 2.4628 2.2740 1.9920 1.1256 1.1256 1.2214
1.2214 0.9679 0.7452 0.7452 0.7266 0.7266 0.6135 0.5118 0.5118 0.4361
0.4361 0.1375 0.3872 0.3725 0.3559 0.3559 0.1615 0.1651 0.1695 0.1679
0.1992 0.3347 0.3099 0.3099 0.2961 0.2745 0.2690 0.2337 0.2541 0.2408
0.2457 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.51862258
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399816.26409425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63975849
PAW double counting = 62372.12187883 -60751.80077199
entropy T*S EENTRO = 0.00247168
eigenvalues EBANDS = -2631.45654472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20778210 eV
energy without entropy = -417.21025378 energy(sigma->0) = -417.20860599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3737
total energy-change (2. order) :-0.1325241E-03 (-0.1242174E-06)
number of electron 674.0000015 magnetization -0.0019087
augmentation part 200.1739834 magnetization -0.0004148
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.208189 electrons x Angstroem
Tr[quadrupol] -14403.065861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001268 eV
added-field ion interaction 12.468035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30787E-03 rms(broyden)= 0.30711E-03
rms(prec ) = 0.35528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
14.0574 11.2379 3.3134 2.7138 2.5263 2.2753 2.0697 1.4192 1.1000 1.1000
1.1723 0.9674 0.8632 0.8632 0.7403 0.6586 0.6586 0.5711 0.5110 0.5110
0.4479 0.1398 0.1621 0.1680 0.1695 0.1651 0.1994 0.4087 0.3810 0.3654
0.3567 0.3567 0.2338 0.2409 0.2541 0.2457 0.2497 0.2690 0.2747 0.2961
0.3082 0.3082 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.11894684
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399816.37101059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63974329
PAW double counting = 62372.11214144 -60751.79100159
entropy T*S EENTRO = 0.00247289
eigenvalues EBANDS = -2631.95010418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20791462 eV
energy without entropy = -417.21038751 energy(sigma->0) = -417.20873892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3428
total energy-change (2. order) :-0.8854880E-04 (-0.8172777E-07)
number of electron 674.0000015 magnetization -0.0016514
augmentation part 200.1739695 magnetization -0.0004415
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.207963 electrons x Angstroem
Tr[quadrupol] -14403.099259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001265 eV
added-field ion interaction 13.074973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26642E-03 rms(broyden)= 0.26553E-03
rms(prec ) = 0.30726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
14.0450 11.2291 3.9462 2.7599 2.3930 2.2790 2.1360 1.5003 1.1211 1.1211
1.1170 1.1170 0.9669 0.7856 0.7328 0.6983 0.6983 0.6371 0.5072 0.5072
0.4666 0.1405 0.1621 0.1680 0.1695 0.1651 0.1990 0.4057 0.3858 0.3756
0.3593 0.3593 0.3408 0.3272 0.3104 0.2961 0.3034 0.2338 0.2741 0.2693
0.2411 0.2540 0.2458 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.72588806
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399816.44589092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63984580
PAW double counting = 62372.12957725 -60751.80848250
entropy T*S EENTRO = 0.00247425
eigenvalues EBANDS = -2632.48231241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20800317 eV
energy without entropy = -417.21047743 energy(sigma->0) = -417.20882792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.6170074E-04 (-0.5718237E-07)
number of electron 674.0000015 magnetization 0.0014324
augmentation part 200.1739607 magnetization 0.0024219
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.207706 electrons x Angstroem
Tr[quadrupol] -14403.164285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001262 eV
added-field ion interaction 14.298276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21683E-03 rms(broyden)= 0.21574E-03
rms(prec ) = 0.25549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
11.6533 4.6627 2.7632 2.4524 2.4524 2.0629 1.4829 1.4829 1.6087 1.2407
1.0018 1.0018 0.9113 0.7897 0.7220 0.7220 0.6411 0.5515 0.4723 0.4668
0.1397 0.1651 0.1671 0.1691 0.1691 0.3944 0.3944 0.3639 0.3639 0.3284
0.3229 0.3086 0.2945 0.2922 0.2738 0.2699 0.2352 0.2425 0.2492 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.94919396
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399816.52178633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63996275
PAW double counting = 62372.13741441 -60751.81642712
entropy T*S EENTRO = 0.00247440
eigenvalues EBANDS = -2633.62979422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20806487 eV
energy without entropy = -417.21053927 energy(sigma->0) = -417.20888967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) :-0.3516276E-04 (-0.4946368E-07)
number of electron 674.0000015 magnetization 0.0001871
augmentation part 200.1739114 magnetization 0.0003606
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.207463 electrons x Angstroem
Tr[quadrupol] -14403.198616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001259 eV
added-field ion interaction 14.900495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11049E-03 rms(broyden)= 0.10833E-03
rms(prec ) = 0.11711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1245
11.7134 4.9260 2.9496 2.9496 2.1531 2.1531 1.8344 1.4601 1.4601 1.2445
1.0679 1.0679 0.9166 0.7780 0.7780 0.7299 0.6459 0.5632 0.4793 0.4642
0.1358 0.4230 0.1691 0.1691 0.1651 0.1671 0.3911 0.3911 0.3466 0.3466
0.3396 0.3191 0.3098 0.2349 0.2422 0.2491 0.2465 0.2695 0.2739 0.2925
0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.55141644
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399816.63251061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64031221
PAW double counting = 62372.16886780 -60751.84801469
entropy T*S EENTRO = 0.00247220
eigenvalues EBANDS = -2634.12154068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20810004 eV
energy without entropy = -417.21057223 energy(sigma->0) = -417.20892410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2858
total energy-change (2. order) :-0.6058890E-04 (-0.3221095E-07)
number of electron 674.0000015 magnetization 0.0000983
augmentation part 200.1739176 magnetization 0.0004388
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.207424 electrons x Angstroem
Tr[quadrupol] -14403.229992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001259 eV
added-field ion interaction 15.516597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93484E-04 rms(broyden)= 0.90934E-04
rms(prec ) = 0.10374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1289
11.7555 5.0012 3.1271 3.1271 2.1734 2.1734 1.9480 1.4634 1.4634 1.2174
1.1072 1.1072 0.9217 0.7781 0.7781 0.7974 0.6528 0.6528 0.5373 0.4757
0.4681 0.1328 0.1651 0.1687 0.1687 0.1674 0.3971 0.3971 0.3932 0.3565
0.3271 0.3205 0.2334 0.2421 0.2484 0.2465 0.3098 0.2696 0.2739 0.2869
0.2924 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.16751853
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399816.65014788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64027265
PAW double counting = 62372.14940735 -60751.82863541
entropy T*S EENTRO = 0.00247370
eigenvalues EBANDS = -2634.71994685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20816063 eV
energy without entropy = -417.21063433 energy(sigma->0) = -417.20898519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.3319664E-04 (-0.1503047E-07)
number of electron 674.0000015 magnetization 0.0005500
augmentation part 200.1739249 magnetization 0.0008265
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.207669 electrons x Angstroem
Tr[quadrupol] -14402.884666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001262 eV
added-field ion interaction 8.719238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27252E-03 rms(broyden)= 0.27164E-03
rms(prec ) = 0.39133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1299
11.7490 5.0835 3.3256 3.3256 2.1760 2.1760 2.0062 1.4728 1.4728 1.2609
1.0615 1.0615 0.9877 0.8967 0.8967 0.7778 0.6750 0.6304 0.5685 0.0586
0.4983 0.4699 0.4200 0.4200 0.4054 0.1658 0.1658 0.1685 0.1685 0.3738
0.3561 0.3294 0.3132 0.3055 0.2324 0.2919 0.2904 0.2699 0.2699 0.2733
0.2416 0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.37015629
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399816.66189817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64027941
PAW double counting = 62372.14029217 -60751.81957042
entropy T*S EENTRO = 0.00247342
eigenvalues EBANDS = -2627.91082380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20819382 eV
energy without entropy = -417.21066724 energy(sigma->0) = -417.20901829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2318
total energy-change (2. order) :-0.9660660E-05 (-0.5043679E-08)
number of electron 674.0000015 magnetization 0.0005500
augmentation part 200.1739249 magnetization 0.0008265
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.207666 electrons x Angstroem
Tr[quadrupol] -14402.727112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001262 eV
added-field ion interaction 5.621153 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.27207175
Ewald energy TEWEN = 349987.08026397
-Hartree energ DENC = -399816.65408733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64027885
PAW double counting = 62372.14060360 -60751.81985740
entropy T*S EENTRO = 0.00247300
eigenvalues EBANDS = -2624.82058323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20820348 eV
energy without entropy = -417.21067648 energy(sigma->0) = -417.20902782
--------------------------------------------------------------------------------------------------------
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 -74.0032 2 -74.0019 3 -74.0040 4 -73.9999 5 -73.9985
6 -73.9824 7 -74.0003 8 -73.9982 9 -73.9836 10 -73.9988
11 -74.0007 12 -73.9997 13 -73.9831 14 -73.9978 15 -73.9981
16 -73.9828 17 -74.5067 18 -74.4993 19 -74.5070 20 -74.4906
21 -74.5050 22 -74.4915 23 -74.5007 24 -74.4706 25 -74.5058
26 -74.5084 27 -74.4926 28 -74.4776 29 -74.5207 30 -74.5154
31 -74.4734 32 -74.5164 33 -74.4727 34 -74.4641 35 -74.4855
36 -74.4761 37 -74.4736 38 -74.4790 39 -74.4797 40 -74.4735
41 -74.4740 42 -74.4832 43 -74.4803 44 -74.4792 45 -74.4775
46 -74.4831 47 -74.4796 48 -74.4712 49 -74.0185 50 -73.9496
51 -74.2875 52 -73.9572 53 -73.9521 54 -73.9718 55 -73.9465
56 -73.9871 57 -73.9508 58 -73.9519 59 -73.9676 60 -73.9813
61 -73.9809 62 -73.9652 63 -73.9881 64 -73.9804 65 -41.4883
66 -41.2545 67 -40.0288 68 -40.7978 69 -78.1430 70 -77.3271
71 -75.7042 72 -76.1358 73 -94.1655
E-fermi : -0.3113 XC(G=0): -5.1506 alpha+bet : -5.3755
Fermi energy: -0.3112928877
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2628 1.00000
2 -22.6101 1.00000
3 -21.6589 1.00000
4 -20.5172 1.00000
5 -10.3513 1.00000
6 -10.1361 1.00000
7 -9.9366 1.00000
8 -9.6684 1.00000
9 -8.5858 1.00000
10 -8.1075 1.00000
11 -8.1020 1.00000
12 -8.1005 1.00000
13 -8.0969 1.00000
14 -8.0906 1.00000
15 -8.0894 1.00000
16 -7.7897 1.00000
17 -7.4565 1.00000
18 -7.4056 1.00000
19 -7.1967 1.00000
20 -7.1666 1.00000
21 -7.1625 1.00000
22 -7.1107 1.00000
23 -7.0235 1.00000
24 -7.0212 1.00000
25 -7.0204 1.00000
26 -7.0156 1.00000
27 -7.0133 1.00000
28 -7.0115 1.00000
29 -7.0103 1.00000
30 -7.0082 1.00000
31 -6.8500 1.00000
32 -6.5618 1.00000
33 -6.5581 1.00000
34 -6.5518 1.00000
35 -6.2786 1.00000
36 -6.2671 1.00000
37 -6.2664 1.00000
38 -6.2620 1.00000
39 -6.2566 1.00000
40 -6.2542 1.00000
41 -6.2524 1.00000
42 -6.2498 1.00000
43 -6.2480 1.00000
44 -6.2473 1.00000
45 -6.2470 1.00000
46 -6.2448 1.00000
47 -6.2441 1.00000
48 -6.2419 1.00000
49 -6.2397 1.00000
50 -6.2122 1.00000
51 -6.1613 1.00000
52 -6.1594 1.00000
53 -6.1534 1.00000
54 -6.1118 1.00000
55 -6.1070 1.00000
56 -6.0997 1.00000
57 -6.0962 1.00000
58 -6.0917 1.00000
59 -6.0881 1.00000
60 -6.0549 1.00000
61 -5.9440 1.00000
62 -5.9002 1.00000
63 -5.8967 1.00000
64 -5.8951 1.00000
65 -5.8898 1.00000
66 -5.8813 1.00000
67 -5.8144 1.00000
68 -5.7763 1.00000
69 -5.7732 1.00000
70 -5.7692 1.00000
71 -5.7673 1.00000
72 -5.7659 1.00000
73 -5.7228 1.00000
74 -5.4317 1.00000
75 -5.4230 1.00000
76 -5.4210 1.00000
77 -5.4197 1.00000
78 -5.4182 1.00000
79 -5.4158 1.00000
80 -5.3623 1.00000
81 -5.3396 1.00000
82 -5.3346 1.00000
83 -5.2774 1.00000
84 -5.2696 1.00000
85 -5.2661 1.00000
86 -5.2658 1.00000
87 -5.2651 1.00000
88 -5.2466 1.00000
89 -5.2303 1.00000
90 -5.2294 1.00000
91 -5.2251 1.00000
92 -5.2221 1.00000
93 -5.2177 1.00000
94 -5.2149 1.00000
95 -4.9595 1.00000
96 -4.8365 1.00000
97 -4.8241 1.00000
98 -4.8215 1.00000
99 -4.8176 1.00000
100 -4.8120 1.00000
101 -4.7871 1.00000
102 -4.7663 1.00000
103 -4.7647 1.00000
104 -4.7589 1.00000
105 -4.7567 1.00000
106 -4.7543 1.00000
107 -4.7532 1.00000
108 -4.7519 1.00000
109 -4.7477 1.00000
110 -4.7475 1.00000
111 -4.7437 1.00000
112 -4.7399 1.00000
113 -4.7051 1.00000
114 -4.6177 1.00000
115 -4.6113 1.00000
116 -4.6076 1.00000
117 -4.6046 1.00000
118 -4.6032 1.00000
119 -4.5423 1.00000
120 -4.4044 1.00000
121 -4.3382 1.00000
122 -4.3280 1.00000
123 -4.3238 1.00000
124 -4.3194 1.00000
125 -4.3164 1.00000
126 -4.3130 1.00000
127 -4.3098 1.00000
128 -4.3088 1.00000
129 -4.2598 1.00000
130 -4.2243 1.00000
131 -4.2190 1.00000
132 -4.2057 1.00000
133 -4.1750 1.00000
134 -4.1700 1.00000
135 -4.1580 1.00000
136 -4.1566 1.00000
137 -4.1530 1.00000
138 -4.1517 1.00000
139 -4.1270 1.00000
140 -4.0184 1.00000
141 -4.0097 1.00000
142 -4.0055 1.00000
143 -4.0017 1.00000
144 -3.9991 1.00000
145 -3.9938 1.00000
146 -3.9907 1.00000
147 -3.9871 1.00000
148 -3.9687 1.00000
149 -3.8813 1.00000
150 -3.8793 1.00000
151 -3.7870 1.00000
152 -3.7833 1.00000
153 -3.7786 1.00000
154 -3.7770 1.00000
155 -3.7725 1.00000
156 -3.7555 1.00000
157 -3.6993 1.00000
158 -3.6921 1.00000
159 -3.6885 1.00000
160 -3.5470 1.00000
161 -3.5320 1.00000
162 -3.5314 1.00000
163 -3.5286 1.00000
164 -3.5261 1.00000
165 -3.5172 1.00000
166 -3.4562 1.00000
167 -3.4444 1.00000
168 -3.4384 1.00000
169 -3.4358 1.00000
170 -3.4251 1.00000
171 -3.4198 1.00000
172 -3.4158 1.00000
173 -3.4133 1.00000
174 -3.3700 1.00000
175 -3.3658 1.00000
176 -3.3543 1.00000
177 -3.3449 1.00000
178 -3.3400 1.00000
179 -3.3375 1.00000
180 -3.3369 1.00000
181 -3.3343 1.00000
182 -3.3320 1.00000
183 -3.3308 1.00000
184 -3.3283 1.00000
185 -3.3265 1.00000
186 -3.3237 1.00000
187 -3.3200 1.00000
188 -3.3194 1.00000
189 -3.3134 1.00000
190 -3.3120 1.00000
191 -3.3094 1.00000
192 -3.3075 1.00000
193 -3.2950 1.00000
194 -3.2186 1.00000
195 -3.1957 1.00000
196 -3.1950 1.00000
197 -3.1872 1.00000
198 -3.1825 1.00000
199 -3.1814 1.00000
200 -3.1737 1.00000
201 -3.1352 1.00000
202 -3.1342 1.00000
203 -3.1251 1.00000
204 -3.1178 1.00000
205 -3.1128 1.00000
206 -3.0882 1.00000
207 -3.0792 1.00000
208 -3.0380 1.00000
209 -3.0345 1.00000
210 -3.0320 1.00000
211 -3.0123 1.00000
212 -3.0095 1.00000
213 -3.0058 1.00000
214 -2.9892 1.00000
215 -2.9670 1.00000
216 -2.9154 1.00000
217 -2.7086 1.00000
218 -2.6333 1.00000
219 -2.6286 1.00000
220 -2.6276 1.00000
221 -2.6264 1.00000
222 -2.6237 1.00000
223 -2.6184 1.00000
224 -2.5539 1.00000
225 -2.5519 1.00000
226 -2.5495 1.00000
227 -2.5460 1.00000
228 -2.5456 1.00000
229 -2.5418 1.00000
230 -2.5251 1.00000
231 -2.5213 1.00000
232 -2.5164 1.00000
233 -2.4431 1.00000
234 -2.4338 1.00000
235 -2.4084 1.00000
236 -2.3673 1.00000
237 -2.3630 1.00000
238 -2.3569 1.00000
239 -2.3553 1.00000
240 -2.3530 1.00000
241 -2.3436 1.00000
242 -2.2727 1.00000
243 -2.2559 1.00000
244 -2.2517 1.00000
245 -2.2472 1.00000
246 -2.2449 1.00000
247 -2.1507 1.00000
248 -1.9910 1.00000
249 -1.9830 1.00000
250 -1.9799 1.00000
251 -1.9616 1.00000
252 -1.9608 1.00000
253 -1.9591 1.00000
254 -1.9108 1.00000
255 -1.8968 1.00000
256 -1.8910 1.00000
257 -1.8804 1.00000
258 -1.8685 1.00000
259 -1.8643 1.00000
260 -1.8626 1.00000
261 -1.8613 1.00000
262 -1.8314 1.00000
263 -1.8303 1.00000
264 -1.8278 1.00000
265 -1.8256 1.00000
266 -1.8244 1.00000
267 -1.8191 1.00000
268 -1.6903 1.00000
269 -1.6843 1.00000
270 -1.6752 1.00000
271 -1.6746 1.00000
272 -1.6606 1.00000
273 -1.6440 1.00000
274 -1.6420 1.00000
275 -1.5988 1.00000
276 -1.5874 1.00000
277 -1.5826 1.00000
278 -1.5791 1.00000
279 -1.5596 1.00000
280 -1.5400 1.00000
281 -1.5381 1.00000
282 -1.5296 1.00000
283 -1.5260 1.00000
284 -1.5239 1.00000
285 -1.5217 1.00000
286 -1.5166 1.00000
287 -1.4231 1.00000
288 -1.3931 1.00000
289 -1.3928 1.00000
290 -1.3796 1.00000
291 -1.3771 1.00000
292 -1.3733 1.00000
293 -1.3711 1.00000
294 -1.3426 1.00000
295 -1.2757 1.00000
296 -1.2714 1.00000
297 -1.2592 1.00000
298 -1.0845 1.00000
299 -1.0794 1.00000
300 -1.0530 1.00000
301 -0.8826 1.00000
302 -0.8736 1.00000
303 -0.8524 1.00000
304 -0.8463 1.00000
305 -0.8436 1.00000
306 -0.8401 1.00000
307 -0.7984 1.00000
308 -0.7961 1.00000
309 -0.7635 1.00000
310 -0.6587 1.00000
311 -0.6519 1.00000
312 -0.6484 1.00000
313 -0.6429 1.00000
314 -0.6402 1.00000
315 -0.5756 1.00000
316 -0.5475 1.00000
317 -0.5382 1.00000
318 -0.4747 1.00002
319 -0.4502 1.00031
320 -0.4480 1.00038
321 -0.4405 1.00079
322 -0.3436 0.93964
323 -0.3336 0.83877
324 -0.2889 0.15971
325 -0.2860 0.12649
326 -0.2719 0.01318
327 -0.2704 0.00576
328 -0.2689 -0.00119
329 -0.2666 -0.01026
330 -0.2663 -0.01133
331 -0.2630 -0.02122
332 -0.2605 -0.02674
333 -0.2597 -0.02804
334 -0.2585 -0.03001
335 -0.2401 -0.03088
336 -0.2227 -0.01555
337 -0.2198 -0.01333
338 -0.2173 -0.01153
339 -0.0703 -0.00000
340 -0.0666 -0.00000
341 -0.0540 -0.00000
342 -0.0461 -0.00000
343 -0.0439 -0.00000
344 -0.0408 -0.00000
345 -0.0372 -0.00000
346 -0.0369 -0.00000
347 -0.0187 -0.00000
348 -0.0172 -0.00000
349 -0.0131 -0.00000
350 -0.0092 -0.00000
351 -0.0068 -0.00000
352 -0.0041 -0.00000
353 0.1285 -0.00000
354 0.2504 -0.00000
355 0.2528 -0.00000
356 0.2570 -0.00000
357 0.2783 -0.00000
358 0.2801 -0.00000
359 0.2905 -0.00000
360 0.3922 -0.00000
361 0.6263 -0.00000
362 0.6305 -0.00000
363 0.6835 -0.00000
364 1.7406 0.00000
365 1.7417 0.00000
366 1.7435 0.00000
367 1.7458 0.00000
368 1.7469 0.00000
369 1.7477 0.00000
370 1.9637 0.00000
371 2.0269 0.00000
372 2.0561 0.00000
373 2.0647 0.00000
374 2.0784 0.00000
375 2.0817 0.00000
376 2.0905 0.00000
377 2.0958 0.00000
378 2.2172 0.00000
379 2.2600 0.00000
380 2.2636 0.00000
381 2.2730 0.00000
382 2.2798 0.00000
383 2.2855 0.00000
384 2.3145 0.00000
385 2.4118 0.00000
386 2.4142 0.00000
387 2.4493 0.00000
388 2.5166 0.00000
389 2.7593 0.00000
390 2.7658 0.00000
391 2.7716 0.00000
392 3.3659 0.00000
393 3.3906 0.00000
394 3.3953 0.00000
395 3.4026 0.00000
396 3.4181 0.00000
397 3.5036 0.00000
398 4.1059 0.00000
399 4.1896 0.00000
400 4.2729 0.00000
401 4.3737 0.00000
402 4.3987 0.00000
403 4.4657 0.00000
404 4.6660 0.00000
405 5.1481 0.00000
406 5.2133 0.00000
407 5.2172 0.00000
408 5.2369 0.00000
409 5.2664 0.00000
410 5.2755 0.00000
411 5.3021 0.00000
412 5.3646 0.00000
413 5.4760 0.00000
414 5.6146 0.00000
415 5.6451 0.00000
416 5.6976 0.00000
417 5.7510 0.00000
418 5.7816 0.00000
419 5.8017 0.00000
420 5.9209 0.00000
421 5.9551 0.00000
422 6.0435 0.00000
423 6.0928 0.00000
424 6.2155 0.00000
425 6.2580 0.00000
426 6.3038 0.00000
427 6.3294 0.00000
428 6.3760 0.00000
429 6.4042 0.00000
430 6.5737 0.00000
431 6.6939 0.00000
432 6.7872 0.00000
433 6.7991 0.00000
434 6.8493 0.00000
435 6.8777 0.00000
436 6.9364 0.00000
437 7.0285 0.00000
438 7.0599 0.00000
439 7.0682 0.00000
440 7.0716 0.00000
441 7.0899 0.00000
442 7.1651 0.00000
443 7.2385 0.00000
444 7.2744 0.00000
445 7.3256 0.00000
446 7.3651 0.00000
447 7.4118 0.00000
448 7.4605 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2627 1.00000
2 -22.6099 1.00000
3 -21.6587 1.00000
4 -20.5171 1.00000
5 -10.3509 1.00000
6 -10.1359 1.00000
7 -9.6951 1.00000
8 -9.6664 1.00000
9 -9.0136 1.00000
10 -8.4058 1.00000
11 -8.4028 1.00000
12 -8.3463 1.00000
13 -7.8073 1.00000
14 -7.6909 1.00000
15 -7.5147 1.00000
16 -7.5120 1.00000
17 -7.3834 1.00000
18 -7.2213 1.00000
19 -7.2074 1.00000
20 -7.1780 1.00000
21 -7.1761 1.00000
22 -7.1721 1.00000
23 -7.0195 1.00000
24 -6.9956 1.00000
25 -6.9461 1.00000
26 -6.9212 1.00000
27 -6.8367 1.00000
28 -6.8329 1.00000
29 -6.7957 1.00000
30 -6.7719 1.00000
31 -6.7645 1.00000
32 -6.6741 1.00000
33 -6.6630 1.00000
34 -6.6290 1.00000
35 -6.5551 1.00000
36 -6.5506 1.00000
37 -6.5375 1.00000
38 -6.4473 1.00000
39 -6.4348 1.00000
40 -6.4314 1.00000
41 -6.4124 1.00000
42 -6.4075 1.00000
43 -6.3126 1.00000
44 -6.3045 1.00000
45 -6.2878 1.00000
46 -6.2568 1.00000
47 -6.2171 1.00000
48 -6.1935 1.00000
49 -6.1849 1.00000
50 -6.1273 1.00000
51 -6.1248 1.00000
52 -6.1012 1.00000
53 -6.0983 1.00000
54 -6.0844 1.00000
55 -6.0839 1.00000
56 -6.0722 1.00000
57 -6.0523 1.00000
58 -6.0473 1.00000
59 -6.0345 1.00000
60 -6.0289 1.00000
61 -6.0248 1.00000
62 -6.0193 1.00000
63 -6.0181 1.00000
64 -6.0160 1.00000
65 -5.9481 1.00000
66 -5.9426 1.00000
67 -5.8853 1.00000
68 -5.8626 1.00000
69 -5.8382 1.00000
70 -5.8023 1.00000
71 -5.7677 1.00000
72 -5.7405 1.00000
73 -5.6945 1.00000
74 -5.6875 1.00000
75 -5.6862 1.00000
76 -5.6435 1.00000
77 -5.6046 1.00000
78 -5.5974 1.00000
79 -5.4895 1.00000
80 -5.4863 1.00000
81 -5.3815 1.00000
82 -5.3743 1.00000
83 -5.3248 1.00000
84 -5.3174 1.00000
85 -5.2907 1.00000
86 -5.2685 1.00000
87 -5.2553 1.00000
88 -5.1655 1.00000
89 -5.1594 1.00000
90 -5.1466 1.00000
91 -5.1417 1.00000
92 -5.1080 1.00000
93 -5.0856 1.00000
94 -5.0815 1.00000
95 -5.0721 1.00000
96 -5.0351 1.00000
97 -4.9847 1.00000
98 -4.9715 1.00000
99 -4.9421 1.00000
100 -4.9102 1.00000
101 -4.8842 1.00000
102 -4.8669 1.00000
103 -4.8541 1.00000
104 -4.8284 1.00000
105 -4.8211 1.00000
106 -4.8070 1.00000
107 -4.7969 1.00000
108 -4.7628 1.00000
109 -4.7035 1.00000
110 -4.6937 1.00000
111 -4.6726 1.00000
112 -4.6533 1.00000
113 -4.6385 1.00000
114 -4.6279 1.00000
115 -4.5841 1.00000
116 -4.5726 1.00000
117 -4.5390 1.00000
118 -4.4530 1.00000
119 -4.4425 1.00000
120 -4.4364 1.00000
121 -4.4078 1.00000
122 -4.3989 1.00000
123 -4.3494 1.00000
124 -4.3260 1.00000
125 -4.3197 1.00000
126 -4.2408 1.00000
127 -4.2388 1.00000
128 -4.2330 1.00000
129 -4.2291 1.00000
130 -4.2090 1.00000
131 -4.1946 1.00000
132 -4.1362 1.00000
133 -4.1307 1.00000
134 -4.1297 1.00000
135 -4.1204 1.00000
136 -4.1105 1.00000
137 -4.0760 1.00000
138 -4.0738 1.00000
139 -4.0609 1.00000
140 -4.0377 1.00000
141 -4.0334 1.00000
142 -4.0036 1.00000
143 -4.0010 1.00000
144 -3.9713 1.00000
145 -3.9479 1.00000
146 -3.9250 1.00000
147 -3.8511 1.00000
148 -3.8374 1.00000
149 -3.8284 1.00000
150 -3.8228 1.00000
151 -3.8131 1.00000
152 -3.8106 1.00000
153 -3.7904 1.00000
154 -3.7502 1.00000
155 -3.7411 1.00000
156 -3.7175 1.00000
157 -3.6996 1.00000
158 -3.6939 1.00000
159 -3.6775 1.00000
160 -3.6705 1.00000
161 -3.6343 1.00000
162 -3.6303 1.00000
163 -3.6259 1.00000
164 -3.6130 1.00000
165 -3.6089 1.00000
166 -3.5974 1.00000
167 -3.5745 1.00000
168 -3.5672 1.00000
169 -3.5634 1.00000
170 -3.5166 1.00000
171 -3.5096 1.00000
172 -3.4930 1.00000
173 -3.4786 1.00000
174 -3.4736 1.00000
175 -3.4654 1.00000
176 -3.4435 1.00000
177 -3.4378 1.00000
178 -3.4266 1.00000
179 -3.4231 1.00000
180 -3.4177 1.00000
181 -3.3649 1.00000
182 -3.3536 1.00000
183 -3.3299 1.00000
184 -3.3194 1.00000
185 -3.3098 1.00000
186 -3.2983 1.00000
187 -3.2929 1.00000
188 -3.2854 1.00000
189 -3.2753 1.00000
190 -3.2727 1.00000
191 -3.2627 1.00000
192 -3.2542 1.00000
193 -3.2395 1.00000
194 -3.2353 1.00000
195 -3.2211 1.00000
196 -3.2129 1.00000
197 -3.1847 1.00000
198 -3.1728 1.00000
199 -3.1616 1.00000
200 -3.0785 1.00000
201 -3.0594 1.00000
202 -3.0410 1.00000
203 -2.9830 1.00000
204 -2.9742 1.00000
205 -2.9644 1.00000
206 -2.9585 1.00000
207 -2.9485 1.00000
208 -2.9338 1.00000
209 -2.8629 1.00000
210 -2.8451 1.00000
211 -2.8413 1.00000
212 -2.8342 1.00000
213 -2.8271 1.00000
214 -2.7156 1.00000
215 -2.6900 1.00000
216 -2.6800 1.00000
217 -2.6762 1.00000
218 -2.6655 1.00000
219 -2.6511 1.00000
220 -2.6295 1.00000
221 -2.5190 1.00000
222 -2.5105 1.00000
223 -2.5058 1.00000
224 -2.5011 1.00000
225 -2.4948 1.00000
226 -2.4904 1.00000
227 -2.4864 1.00000
228 -2.4822 1.00000
229 -2.4800 1.00000
230 -2.4732 1.00000
231 -2.4655 1.00000
232 -2.4435 1.00000
233 -2.4126 1.00000
234 -2.4055 1.00000
235 -2.3935 1.00000
236 -2.3865 1.00000
237 -2.3065 1.00000
238 -2.2999 1.00000
239 -2.2903 1.00000
240 -2.2816 1.00000
241 -2.2470 1.00000
242 -2.2229 1.00000
243 -2.2181 1.00000
244 -2.1606 1.00000
245 -2.1126 1.00000
246 -2.0927 1.00000
247 -2.0893 1.00000
248 -2.0503 1.00000
249 -2.0367 1.00000
250 -2.0179 1.00000
251 -2.0119 1.00000
252 -1.9221 1.00000
253 -1.9138 1.00000
254 -1.9057 1.00000
255 -1.8941 1.00000
256 -1.8375 1.00000
257 -1.8304 1.00000
258 -1.7659 1.00000
259 -1.7154 1.00000
260 -1.7108 1.00000
261 -1.7036 1.00000
262 -1.6942 1.00000
263 -1.6830 1.00000
264 -1.6742 1.00000
265 -1.6594 1.00000
266 -1.6373 1.00000
267 -1.5739 1.00000
268 -1.5388 1.00000
269 -1.5242 1.00000
270 -1.5194 1.00000
271 -1.5165 1.00000
272 -1.5018 1.00000
273 -1.4916 1.00000
274 -1.4548 1.00000
275 -1.4453 1.00000
276 -1.4296 1.00000
277 -1.4219 1.00000
278 -1.4170 1.00000
279 -1.4125 1.00000
280 -1.4063 1.00000
281 -1.3874 1.00000
282 -1.3780 1.00000
283 -1.3643 1.00000
284 -1.3499 1.00000
285 -1.3252 1.00000
286 -1.3098 1.00000
287 -1.2979 1.00000
288 -1.2582 1.00000
289 -1.2430 1.00000
290 -1.2288 1.00000
291 -1.2242 1.00000
292 -1.1707 1.00000
293 -1.1641 1.00000
294 -1.1585 1.00000
295 -1.1566 1.00000
296 -1.1310 1.00000
297 -1.0987 1.00000
298 -1.0005 1.00000
299 -0.9859 1.00000
300 -0.9636 1.00000
301 -0.9506 1.00000
302 -0.9385 1.00000
303 -0.9319 1.00000
304 -0.9134 1.00000
305 -0.8869 1.00000
306 -0.8660 1.00000
307 -0.8275 1.00000
308 -0.8236 1.00000
309 -0.8018 1.00000
310 -0.7596 1.00000
311 -0.7497 1.00000
312 -0.7477 1.00000
313 -0.7250 1.00000
314 -0.6978 1.00000
315 -0.6789 1.00000
316 -0.6764 1.00000
317 -0.6334 1.00000
318 -0.6276 1.00000
319 -0.6196 1.00000
320 -0.6140 1.00000
321 -0.5675 1.00000
322 -0.5632 1.00000
323 -0.5304 1.00000
324 -0.5196 1.00000
325 -0.5012 1.00000
326 -0.4962 1.00000
327 -0.4927 1.00000
328 -0.4881 1.00000
329 -0.4793 1.00001
330 -0.4515 1.00027
331 -0.4472 1.00041
332 -0.4410 1.00075
333 -0.4386 1.00094
334 -0.4200 1.00439
335 -0.4168 1.00552
336 -0.3679 1.03394
337 -0.3317 0.81577
338 -0.3083 0.45018
339 -0.2993 0.30396
340 -0.2868 0.13572
341 -0.2473 -0.03501
342 -0.2425 -0.03265
343 -0.2366 -0.02796
344 -0.2353 -0.02675
345 -0.2258 -0.01810
346 -0.2221 -0.01504
347 -0.2052 -0.00530
348 -0.2043 -0.00495
349 -0.0791 -0.00000
350 -0.0542 -0.00000
351 -0.0450 -0.00000
352 -0.0061 -0.00000
353 0.0030 -0.00000
354 0.0182 -0.00000
355 0.0245 -0.00000
356 0.0323 -0.00000
357 0.2293 -0.00000
358 0.3373 -0.00000
359 0.3547 -0.00000
360 0.3576 -0.00000
361 0.4671 -0.00000
362 0.5145 -0.00000
363 0.5264 -0.00000
364 0.5353 -0.00000
365 0.6378 -0.00000
366 1.1764 0.00000
367 1.2846 0.00000
368 1.2926 0.00000
369 1.3658 0.00000
370 1.4786 0.00000
371 1.5725 0.00000
372 1.6217 0.00000
373 1.6601 0.00000
374 1.6623 0.00000
375 1.7590 0.00000
376 1.8680 0.00000
377 1.9804 0.00000
378 1.9931 0.00000
379 2.1592 0.00000
380 2.1709 0.00000
381 2.4242 0.00000
382 2.6509 0.00000
383 2.6713 0.00000
384 2.6891 0.00000
385 2.7247 0.00000
386 2.8745 0.00000
387 2.9962 0.00000
388 3.2046 0.00000
389 3.2063 0.00000
390 3.2459 0.00000
391 3.2692 0.00000
392 3.6748 0.00000
393 3.7157 0.00000
394 3.8014 0.00000
395 3.8664 0.00000
396 3.9398 0.00000
397 3.9845 0.00000
398 4.0123 0.00000
399 4.1274 0.00000
400 4.1484 0.00000
401 4.5985 0.00000
402 4.9176 0.00000
403 4.9388 0.00000
404 4.9641 0.00000
405 5.1093 0.00000
406 5.1556 0.00000
407 5.2193 0.00000
408 5.2632 0.00000
409 5.3241 0.00000
410 5.3496 0.00000
411 5.3750 0.00000
412 5.4414 0.00000
413 5.6088 0.00000
414 5.6475 0.00000
415 5.6843 0.00000
416 5.7385 0.00000
417 5.8195 0.00000
418 5.8337 0.00000
419 5.8595 0.00000
420 5.8736 0.00000
421 5.8784 0.00000
422 5.8890 0.00000
423 5.9274 0.00000
424 5.9566 0.00000
425 6.0077 0.00000
426 6.0503 0.00000
427 6.2072 0.00000
428 6.2612 0.00000
429 6.3997 0.00000
430 6.4312 0.00000
431 6.4887 0.00000
432 6.5225 0.00000
433 6.5962 0.00000
434 6.6224 0.00000
435 6.6458 0.00000
436 6.6754 0.00000
437 6.6867 0.00000
438 6.7126 0.00000
439 6.7682 0.00000
440 6.8061 0.00000
441 6.8245 0.00000
442 6.8678 0.00000
443 6.9007 0.00000
444 6.9784 0.00000
445 7.0308 0.00000
446 7.1201 0.00000
447 7.2135 0.00000
448 7.3420 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2627 1.00000
2 -22.6099 1.00000
3 -21.6588 1.00000
4 -20.5172 1.00000
5 -10.3510 1.00000
6 -10.1358 1.00000
7 -9.6941 1.00000
8 -9.6673 1.00000
9 -9.0139 1.00000
10 -8.4062 1.00000
11 -8.4020 1.00000
12 -8.3463 1.00000
13 -7.8052 1.00000
14 -7.6946 1.00000
15 -7.5143 1.00000
16 -7.5114 1.00000
17 -7.3855 1.00000
18 -7.2208 1.00000
19 -7.2070 1.00000
20 -7.1791 1.00000
21 -7.1748 1.00000
22 -7.1735 1.00000
23 -7.0158 1.00000
24 -6.9950 1.00000
25 -6.9469 1.00000
26 -6.9214 1.00000
27 -6.8372 1.00000
28 -6.8325 1.00000
29 -6.7951 1.00000
30 -6.7715 1.00000
31 -6.7641 1.00000
32 -6.6747 1.00000
33 -6.6639 1.00000
34 -6.6299 1.00000
35 -6.5556 1.00000
36 -6.5503 1.00000
37 -6.5404 1.00000
38 -6.4478 1.00000
39 -6.4350 1.00000
40 -6.4312 1.00000
41 -6.4131 1.00000
42 -6.4062 1.00000
43 -6.3144 1.00000
44 -6.3043 1.00000
45 -6.2881 1.00000
46 -6.2565 1.00000
47 -6.2153 1.00000
48 -6.1916 1.00000
49 -6.1836 1.00000
50 -6.1268 1.00000
51 -6.1243 1.00000
52 -6.1010 1.00000
53 -6.0982 1.00000
54 -6.0847 1.00000
55 -6.0839 1.00000
56 -6.0721 1.00000
57 -6.0532 1.00000
58 -6.0486 1.00000
59 -6.0326 1.00000
60 -6.0279 1.00000
61 -6.0236 1.00000
62 -6.0204 1.00000
63 -6.0164 1.00000
64 -6.0113 1.00000
65 -5.9497 1.00000
66 -5.9415 1.00000
67 -5.8899 1.00000
68 -5.8631 1.00000
69 -5.8399 1.00000
70 -5.8022 1.00000
71 -5.7667 1.00000
72 -5.7401 1.00000
73 -5.6942 1.00000
74 -5.6870 1.00000
75 -5.6839 1.00000
76 -5.6423 1.00000
77 -5.6064 1.00000
78 -5.5984 1.00000
79 -5.4906 1.00000
80 -5.4868 1.00000
81 -5.3799 1.00000
82 -5.3762 1.00000
83 -5.3217 1.00000
84 -5.3174 1.00000
85 -5.2850 1.00000
86 -5.2686 1.00000
87 -5.2634 1.00000
88 -5.1657 1.00000
89 -5.1598 1.00000
90 -5.1474 1.00000
91 -5.1410 1.00000
92 -5.0971 1.00000
93 -5.0865 1.00000
94 -5.0736 1.00000
95 -5.0716 1.00000
96 -5.0572 1.00000
97 -4.9776 1.00000
98 -4.9706 1.00000
99 -4.9353 1.00000
100 -4.9111 1.00000
101 -4.9019 1.00000
102 -4.8693 1.00000
103 -4.8493 1.00000
104 -4.8266 1.00000
105 -4.8238 1.00000
106 -4.8108 1.00000
107 -4.7977 1.00000
108 -4.7436 1.00000
109 -4.6996 1.00000
110 -4.6963 1.00000
111 -4.6728 1.00000
112 -4.6630 1.00000
113 -4.6432 1.00000
114 -4.6253 1.00000
115 -4.5856 1.00000
116 -4.5740 1.00000
117 -4.5412 1.00000
118 -4.4497 1.00000
119 -4.4420 1.00000
120 -4.4365 1.00000
121 -4.4095 1.00000
122 -4.3974 1.00000
123 -4.3664 1.00000
124 -4.3237 1.00000
125 -4.3064 1.00000
126 -4.2419 1.00000
127 -4.2387 1.00000
128 -4.2311 1.00000
129 -4.2176 1.00000
130 -4.2092 1.00000
131 -4.1973 1.00000
132 -4.1377 1.00000
133 -4.1305 1.00000
134 -4.1264 1.00000
135 -4.1254 1.00000
136 -4.1071 1.00000
137 -4.0761 1.00000
138 -4.0710 1.00000
139 -4.0601 1.00000
140 -4.0445 1.00000
141 -4.0267 1.00000
142 -4.0060 1.00000
143 -3.9978 1.00000
144 -3.9623 1.00000
145 -3.9440 1.00000
146 -3.9355 1.00000
147 -3.8487 1.00000
148 -3.8383 1.00000
149 -3.8264 1.00000
150 -3.8231 1.00000
151 -3.8133 1.00000
152 -3.8113 1.00000
153 -3.7882 1.00000
154 -3.7483 1.00000
155 -3.7413 1.00000
156 -3.7183 1.00000
157 -3.7005 1.00000
158 -3.6955 1.00000
159 -3.6778 1.00000
160 -3.6703 1.00000
161 -3.6379 1.00000
162 -3.6317 1.00000
163 -3.6275 1.00000
164 -3.6153 1.00000
165 -3.6089 1.00000
166 -3.5989 1.00000
167 -3.5793 1.00000
168 -3.5721 1.00000
169 -3.5673 1.00000
170 -3.5169 1.00000
171 -3.5107 1.00000
172 -3.4889 1.00000
173 -3.4822 1.00000
174 -3.4746 1.00000
175 -3.4692 1.00000
176 -3.4457 1.00000
177 -3.4443 1.00000
178 -3.4286 1.00000
179 -3.4251 1.00000
180 -3.4190 1.00000
181 -3.3635 1.00000
182 -3.3517 1.00000
183 -3.3305 1.00000
184 -3.3167 1.00000
185 -3.3124 1.00000
186 -3.2980 1.00000
187 -3.2911 1.00000
188 -3.2853 1.00000
189 -3.2747 1.00000
190 -3.2679 1.00000
191 -3.2599 1.00000
192 -3.2477 1.00000
193 -3.2391 1.00000
194 -3.2317 1.00000
195 -3.2255 1.00000
196 -3.2136 1.00000
197 -3.1826 1.00000
198 -3.1756 1.00000
199 -3.1609 1.00000
200 -3.0728 1.00000
201 -3.0574 1.00000
202 -3.0510 1.00000
203 -2.9847 1.00000
204 -2.9719 1.00000
205 -2.9678 1.00000
206 -2.9579 1.00000
207 -2.9514 1.00000
208 -2.9246 1.00000
209 -2.8625 1.00000
210 -2.8452 1.00000
211 -2.8384 1.00000
212 -2.8322 1.00000
213 -2.8244 1.00000
214 -2.7172 1.00000
215 -2.6900 1.00000
216 -2.6792 1.00000
217 -2.6767 1.00000
218 -2.6679 1.00000
219 -2.6585 1.00000
220 -2.6277 1.00000
221 -2.5200 1.00000
222 -2.5112 1.00000
223 -2.5076 1.00000
224 -2.5014 1.00000
225 -2.4937 1.00000
226 -2.4897 1.00000
227 -2.4866 1.00000
228 -2.4847 1.00000
229 -2.4822 1.00000
230 -2.4796 1.00000
231 -2.4577 1.00000
232 -2.4450 1.00000
233 -2.4153 1.00000
234 -2.4030 1.00000
235 -2.3939 1.00000
236 -2.3845 1.00000
237 -2.3016 1.00000
238 -2.2967 1.00000
239 -2.2927 1.00000
240 -2.2910 1.00000
241 -2.2420 1.00000
242 -2.2223 1.00000
243 -2.2084 1.00000
244 -2.1557 1.00000
245 -2.1137 1.00000
246 -2.0963 1.00000
247 -2.0915 1.00000
248 -2.0464 1.00000
249 -2.0373 1.00000
250 -2.0157 1.00000
251 -2.0121 1.00000
252 -1.9191 1.00000
253 -1.9143 1.00000
254 -1.9120 1.00000
255 -1.8941 1.00000
256 -1.8347 1.00000
257 -1.8307 1.00000
258 -1.7646 1.00000
259 -1.7219 1.00000
260 -1.7100 1.00000
261 -1.7003 1.00000
262 -1.6968 1.00000
263 -1.6818 1.00000
264 -1.6741 1.00000
265 -1.6551 1.00000
266 -1.6380 1.00000
267 -1.5764 1.00000
268 -1.5411 1.00000
269 -1.5246 1.00000
270 -1.5193 1.00000
271 -1.5129 1.00000
272 -1.5048 1.00000
273 -1.4873 1.00000
274 -1.4536 1.00000
275 -1.4442 1.00000
276 -1.4328 1.00000
277 -1.4244 1.00000
278 -1.4190 1.00000
279 -1.4120 1.00000
280 -1.4044 1.00000
281 -1.3868 1.00000
282 -1.3801 1.00000
283 -1.3665 1.00000
284 -1.3486 1.00000
285 -1.3262 1.00000
286 -1.3074 1.00000
287 -1.3004 1.00000
288 -1.2596 1.00000
289 -1.2388 1.00000
290 -1.2292 1.00000
291 -1.2233 1.00000
292 -1.1681 1.00000
293 -1.1647 1.00000
294 -1.1585 1.00000
295 -1.1565 1.00000
296 -1.1313 1.00000
297 -1.1004 1.00000
298 -0.9996 1.00000
299 -0.9865 1.00000
300 -0.9602 1.00000
301 -0.9514 1.00000
302 -0.9369 1.00000
303 -0.9332 1.00000
304 -0.9147 1.00000
305 -0.8885 1.00000
306 -0.8639 1.00000
307 -0.8320 1.00000
308 -0.8249 1.00000
309 -0.8010 1.00000
310 -0.7608 1.00000
311 -0.7488 1.00000
312 -0.7475 1.00000
313 -0.7241 1.00000
314 -0.6983 1.00000
315 -0.6798 1.00000
316 -0.6743 1.00000
317 -0.6322 1.00000
318 -0.6280 1.00000
319 -0.6195 1.00000
320 -0.6163 1.00000
321 -0.5681 1.00000
322 -0.5624 1.00000
323 -0.5298 1.00000
324 -0.5232 1.00000
325 -0.5010 1.00000
326 -0.4968 1.00000
327 -0.4914 1.00000
328 -0.4892 1.00000
329 -0.4796 1.00001
330 -0.4496 1.00032
331 -0.4462 1.00045
332 -0.4423 1.00067
333 -0.4385 1.00095
334 -0.4188 1.00477
335 -0.4136 1.00689
336 -0.3668 1.03309
337 -0.3292 0.78262
338 -0.3061 0.41260
339 -0.2976 0.27744
340 -0.2848 0.11381
341 -0.2464 -0.03470
342 -0.2418 -0.03212
343 -0.2358 -0.02723
344 -0.2333 -0.02489
345 -0.2266 -0.01881
346 -0.2210 -0.01424
347 -0.2061 -0.00563
348 -0.2033 -0.00463
349 -0.0787 -0.00000
350 -0.0543 -0.00000
351 -0.0455 -0.00000
352 -0.0087 -0.00000
353 0.0007 -0.00000
354 0.0166 -0.00000
355 0.0241 -0.00000
356 0.0317 -0.00000
357 0.2326 -0.00000
358 0.3381 -0.00000
359 0.3541 -0.00000
360 0.3580 -0.00000
361 0.4651 -0.00000
362 0.5153 -0.00000
363 0.5253 -0.00000
364 0.5381 -0.00000
365 0.6390 -0.00000
366 1.1735 0.00000
367 1.2848 0.00000
368 1.2928 0.00000
369 1.3712 0.00000
370 1.4740 0.00000
371 1.5702 0.00000
372 1.6178 0.00000
373 1.6602 0.00000
374 1.6620 0.00000
375 1.7561 0.00000
376 1.8751 0.00000
377 1.9810 0.00000
378 1.9894 0.00000
379 2.1611 0.00000
380 2.1670 0.00000
381 2.4223 0.00000
382 2.6519 0.00000
383 2.6741 0.00000
384 2.6794 0.00000
385 2.7323 0.00000
386 2.8811 0.00000
387 2.9761 0.00000
388 3.2052 0.00000
389 3.2066 0.00000
390 3.2441 0.00000
391 3.2721 0.00000
392 3.6691 0.00000
393 3.7140 0.00000
394 3.8300 0.00000
395 3.8642 0.00000
396 3.9254 0.00000
397 3.9833 0.00000
398 4.0280 0.00000
399 4.1300 0.00000
400 4.1442 0.00000
401 4.5604 0.00000
402 4.9336 0.00000
403 4.9387 0.00000
404 5.0019 0.00000
405 5.1170 0.00000
406 5.1390 0.00000
407 5.1483 0.00000
408 5.2892 0.00000
409 5.3333 0.00000
410 5.3489 0.00000
411 5.4182 0.00000
412 5.4520 0.00000
413 5.6108 0.00000
414 5.6364 0.00000
415 5.6893 0.00000
416 5.7428 0.00000
417 5.8178 0.00000
418 5.8439 0.00000
419 5.8681 0.00000
420 5.8709 0.00000
421 5.8813 0.00000
422 5.8943 0.00000
423 5.9373 0.00000
424 5.9726 0.00000
425 6.0088 0.00000
426 6.0341 0.00000
427 6.1905 0.00000
428 6.3016 0.00000
429 6.3457 0.00000
430 6.4080 0.00000
431 6.4627 0.00000
432 6.4906 0.00000
433 6.5597 0.00000
434 6.6462 0.00000
435 6.6564 0.00000
436 6.6632 0.00000
437 6.6917 0.00000
438 6.7244 0.00000
439 6.7632 0.00000
440 6.7913 0.00000
441 6.8397 0.00000
442 6.8571 0.00000
443 6.9470 0.00000
444 7.0284 0.00000
445 7.0658 0.00000
446 7.1283 0.00000
447 7.2500 0.00000
448 7.3053 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.2627 1.00000
2 -22.6099 1.00000
3 -21.6588 1.00000
4 -20.5172 1.00000
5 -10.3511 1.00000
6 -10.1359 1.00000
7 -9.6943 1.00000
8 -9.6672 1.00000
9 -9.0144 1.00000
10 -8.4041 1.00000
11 -8.4021 1.00000
12 -8.3469 1.00000
13 -7.8089 1.00000
14 -7.6896 1.00000
15 -7.5141 1.00000
16 -7.5103 1.00000
17 -7.3867 1.00000
18 -7.2213 1.00000
19 -7.2068 1.00000
20 -7.1787 1.00000
21 -7.1767 1.00000
22 -7.1744 1.00000
23 -7.0250 1.00000
24 -6.9921 1.00000
25 -6.9455 1.00000
26 -6.9210 1.00000
27 -6.8356 1.00000
28 -6.8342 1.00000
29 -6.7955 1.00000
30 -6.7699 1.00000
31 -6.7611 1.00000
32 -6.6754 1.00000
33 -6.6657 1.00000
34 -6.6288 1.00000
35 -6.5530 1.00000
36 -6.5513 1.00000
37 -6.5389 1.00000
38 -6.4435 1.00000
39 -6.4362 1.00000
40 -6.4334 1.00000
41 -6.4139 1.00000
42 -6.4107 1.00000
43 -6.3111 1.00000
44 -6.3070 1.00000
45 -6.2874 1.00000
46 -6.2557 1.00000
47 -6.2202 1.00000
48 -6.1902 1.00000
49 -6.1834 1.00000
50 -6.1228 1.00000
51 -6.1177 1.00000
52 -6.1006 1.00000
53 -6.0959 1.00000
54 -6.0847 1.00000
55 -6.0836 1.00000
56 -6.0715 1.00000
57 -6.0529 1.00000
58 -6.0452 1.00000
59 -6.0320 1.00000
60 -6.0296 1.00000
61 -6.0250 1.00000
62 -6.0199 1.00000
63 -6.0177 1.00000
64 -6.0155 1.00000
65 -5.9466 1.00000
66 -5.9440 1.00000
67 -5.8861 1.00000
68 -5.8620 1.00000
69 -5.8411 1.00000
70 -5.8054 1.00000
71 -5.7674 1.00000
72 -5.7375 1.00000
73 -5.6925 1.00000
74 -5.6875 1.00000
75 -5.6838 1.00000
76 -5.6411 1.00000
77 -5.6080 1.00000
78 -5.6001 1.00000
79 -5.4870 1.00000
80 -5.4850 1.00000
81 -5.3798 1.00000
82 -5.3745 1.00000
83 -5.3345 1.00000
84 -5.3212 1.00000
85 -5.2869 1.00000
86 -5.2693 1.00000
87 -5.2552 1.00000
88 -5.1727 1.00000
89 -5.1593 1.00000
90 -5.1499 1.00000
91 -5.1455 1.00000
92 -5.1015 1.00000
93 -5.0892 1.00000
94 -5.0785 1.00000
95 -5.0700 1.00000
96 -5.0346 1.00000
97 -4.9930 1.00000
98 -4.9748 1.00000
99 -4.9382 1.00000
100 -4.9127 1.00000
101 -4.8683 1.00000
102 -4.8607 1.00000
103 -4.8510 1.00000
104 -4.8257 1.00000
105 -4.8206 1.00000
106 -4.8064 1.00000
107 -4.7985 1.00000
108 -4.7651 1.00000
109 -4.7026 1.00000
110 -4.6937 1.00000
111 -4.6741 1.00000
112 -4.6721 1.00000
113 -4.6432 1.00000
114 -4.6238 1.00000
115 -4.5856 1.00000
116 -4.5700 1.00000
117 -4.5336 1.00000
118 -4.4576 1.00000
119 -4.4451 1.00000
120 -4.4417 1.00000
121 -4.4050 1.00000
122 -4.3937 1.00000
123 -4.3721 1.00000
124 -4.3188 1.00000
125 -4.2962 1.00000
126 -4.2428 1.00000
127 -4.2357 1.00000
128 -4.2286 1.00000
129 -4.2204 1.00000
130 -4.2101 1.00000
131 -4.1935 1.00000
132 -4.1318 1.00000
133 -4.1302 1.00000
134 -4.1219 1.00000
135 -4.1187 1.00000
136 -4.1134 1.00000
137 -4.0727 1.00000
138 -4.0671 1.00000
139 -4.0601 1.00000
140 -4.0476 1.00000
141 -4.0326 1.00000
142 -4.0107 1.00000
143 -4.0044 1.00000
144 -3.9710 1.00000
145 -3.9521 1.00000
146 -3.9323 1.00000
147 -3.8484 1.00000
148 -3.8344 1.00000
149 -3.8276 1.00000
150 -3.8209 1.00000
151 -3.8124 1.00000
152 -3.8100 1.00000
153 -3.7884 1.00000
154 -3.7404 1.00000
155 -3.7391 1.00000
156 -3.7188 1.00000
157 -3.7049 1.00000
158 -3.7004 1.00000
159 -3.6770 1.00000
160 -3.6681 1.00000
161 -3.6426 1.00000
162 -3.6341 1.00000
163 -3.6295 1.00000
164 -3.6187 1.00000
165 -3.6112 1.00000
166 -3.6026 1.00000
167 -3.5876 1.00000
168 -3.5770 1.00000
169 -3.5670 1.00000
170 -3.5210 1.00000
171 -3.5148 1.00000
172 -3.4927 1.00000
173 -3.4837 1.00000
174 -3.4741 1.00000
175 -3.4674 1.00000
176 -3.4513 1.00000
177 -3.4462 1.00000
178 -3.4311 1.00000
179 -3.4269 1.00000
180 -3.4189 1.00000
181 -3.3633 1.00000
182 -3.3547 1.00000
183 -3.3319 1.00000
184 -3.3122 1.00000
185 -3.3082 1.00000
186 -3.2974 1.00000
187 -3.2904 1.00000
188 -3.2783 1.00000
189 -3.2726 1.00000
190 -3.2692 1.00000
191 -3.2493 1.00000
192 -3.2428 1.00000
193 -3.2352 1.00000
194 -3.2316 1.00000
195 -3.2203 1.00000
196 -3.2108 1.00000
197 -3.1870 1.00000
198 -3.1764 1.00000
199 -3.1606 1.00000
200 -3.0637 1.00000
201 -3.0610 1.00000
202 -3.0462 1.00000
203 -2.9834 1.00000
204 -2.9751 1.00000
205 -2.9689 1.00000
206 -2.9549 1.00000
207 -2.9477 1.00000
208 -2.9341 1.00000
209 -2.8646 1.00000
210 -2.8465 1.00000
211 -2.8441 1.00000
212 -2.8366 1.00000
213 -2.8214 1.00000
214 -2.7154 1.00000
215 -2.6873 1.00000
216 -2.6833 1.00000
217 -2.6765 1.00000
218 -2.6700 1.00000
219 -2.6642 1.00000
220 -2.6163 1.00000
221 -2.5265 1.00000
222 -2.5124 1.00000
223 -2.5017 1.00000
224 -2.5005 1.00000
225 -2.4932 1.00000
226 -2.4893 1.00000
227 -2.4865 1.00000
228 -2.4842 1.00000
229 -2.4806 1.00000
230 -2.4782 1.00000
231 -2.4544 1.00000
232 -2.4456 1.00000
233 -2.4112 1.00000
234 -2.4017 1.00000
235 -2.3923 1.00000
236 -2.3826 1.00000
237 -2.3058 1.00000
238 -2.2994 1.00000
239 -2.2927 1.00000
240 -2.2890 1.00000
241 -2.2426 1.00000
242 -2.2176 1.00000
243 -2.2099 1.00000
244 -2.1570 1.00000
245 -2.1155 1.00000
246 -2.0966 1.00000
247 -2.0886 1.00000
248 -2.0380 1.00000
249 -2.0354 1.00000
250 -2.0229 1.00000
251 -2.0108 1.00000
252 -1.9197 1.00000
253 -1.9171 1.00000
254 -1.9076 1.00000
255 -1.8946 1.00000
256 -1.8341 1.00000
257 -1.8283 1.00000
258 -1.7585 1.00000
259 -1.7239 1.00000
260 -1.7148 1.00000
261 -1.7082 1.00000
262 -1.6924 1.00000
263 -1.6862 1.00000
264 -1.6726 1.00000
265 -1.6624 1.00000
266 -1.6381 1.00000
267 -1.5698 1.00000
268 -1.5340 1.00000
269 -1.5294 1.00000
270 -1.5160 1.00000
271 -1.5128 1.00000
272 -1.5092 1.00000
273 -1.4975 1.00000
274 -1.4502 1.00000
275 -1.4461 1.00000
276 -1.4302 1.00000
277 -1.4205 1.00000
278 -1.4145 1.00000
279 -1.4123 1.00000
280 -1.4042 1.00000
281 -1.3863 1.00000
282 -1.3809 1.00000
283 -1.3657 1.00000
284 -1.3470 1.00000
285 -1.3243 1.00000
286 -1.3095 1.00000
287 -1.3002 1.00000
288 -1.2619 1.00000
289 -1.2436 1.00000
290 -1.2279 1.00000
291 -1.2255 1.00000
292 -1.1668 1.00000
293 -1.1637 1.00000
294 -1.1582 1.00000
295 -1.1545 1.00000
296 -1.1313 1.00000
297 -1.0997 1.00000
298 -0.9989 1.00000
299 -0.9873 1.00000
300 -0.9682 1.00000
301 -0.9500 1.00000
302 -0.9366 1.00000
303 -0.9335 1.00000
304 -0.9063 1.00000
305 -0.8877 1.00000
306 -0.8667 1.00000
307 -0.8326 1.00000
308 -0.8222 1.00000
309 -0.8009 1.00000
310 -0.7605 1.00000
311 -0.7481 1.00000
312 -0.7472 1.00000
313 -0.7252 1.00000
314 -0.6992 1.00000
315 -0.6799 1.00000
316 -0.6772 1.00000
317 -0.6300 1.00000
318 -0.6265 1.00000
319 -0.6225 1.00000
320 -0.6178 1.00000
321 -0.5683 1.00000
322 -0.5630 1.00000
323 -0.5309 1.00000
324 -0.5217 1.00000
325 -0.5057 1.00000
326 -0.4981 1.00000
327 -0.4937 1.00000
328 -0.4883 1.00000
329 -0.4776 1.00001
330 -0.4493 1.00034
331 -0.4446 1.00054
332 -0.4405 1.00079
333 -0.4385 1.00095
334 -0.4179 1.00511
335 -0.4135 1.00692
336 -0.3688 1.03454
337 -0.3253 0.72634
338 -0.3038 0.37431
339 -0.2925 0.20575
340 -0.2870 0.13805
341 -0.2446 -0.03391
342 -0.2374 -0.02864
343 -0.2341 -0.02567
344 -0.2314 -0.02314
345 -0.2240 -0.01662
346 -0.2174 -0.01160
347 -0.2060 -0.00558
348 -0.2027 -0.00441
349 -0.0753 -0.00000
350 -0.0543 -0.00000
351 -0.0387 -0.00000
352 -0.0160 -0.00000
353 -0.0024 -0.00000
354 0.0120 -0.00000
355 0.0238 -0.00000
356 0.0265 -0.00000
357 0.2310 -0.00000
358 0.3432 -0.00000
359 0.3550 -0.00000
360 0.3577 -0.00000
361 0.4607 -0.00000
362 0.5101 -0.00000
363 0.5259 -0.00000
364 0.5365 -0.00000
365 0.6379 -0.00000
366 1.1753 0.00000
367 1.2893 0.00000
368 1.2926 0.00000
369 1.3619 0.00000
370 1.4711 0.00000
371 1.5670 0.00000
372 1.6261 0.00000
373 1.6593 0.00000
374 1.6617 0.00000
375 1.7541 0.00000
376 1.8812 0.00000
377 1.9796 0.00000
378 1.9852 0.00000
379 2.1591 0.00000
380 2.1660 0.00000
381 2.4212 0.00000
382 2.6544 0.00000
383 2.6678 0.00000
384 2.6954 0.00000
385 2.7190 0.00000
386 2.8595 0.00000
387 3.0010 0.00000
388 3.2056 0.00000
389 3.2083 0.00000
390 3.2402 0.00000
391 3.2711 0.00000
392 3.6690 0.00000
393 3.7288 0.00000
394 3.8011 0.00000
395 3.8507 0.00000
396 3.9475 0.00000
397 3.9821 0.00000
398 4.0108 0.00000
399 4.1243 0.00000
400 4.1581 0.00000
401 4.5837 0.00000
402 4.9241 0.00000
403 4.9412 0.00000
404 4.9903 0.00000
405 5.1125 0.00000
406 5.1546 0.00000
407 5.1967 0.00000
408 5.2820 0.00000
409 5.3296 0.00000
410 5.3595 0.00000
411 5.3857 0.00000
412 5.4528 0.00000
413 5.6095 0.00000
414 5.6403 0.00000
415 5.6731 0.00000
416 5.7294 0.00000
417 5.8058 0.00000
418 5.8384 0.00000
419 5.8658 0.00000
420 5.8728 0.00000
421 5.8804 0.00000
422 5.8962 0.00000
423 5.9182 0.00000
424 5.9465 0.00000
425 6.0031 0.00000
426 6.0333 0.00000
427 6.1747 0.00000
428 6.3061 0.00000
429 6.3575 0.00000
430 6.4075 0.00000
431 6.4597 0.00000
432 6.5643 0.00000
433 6.5777 0.00000
434 6.6166 0.00000
435 6.6428 0.00000
436 6.6687 0.00000
437 6.6865 0.00000
438 6.7146 0.00000
439 6.7799 0.00000
440 6.8040 0.00000
441 6.8120 0.00000
442 6.8833 0.00000
443 6.9249 0.00000
444 7.0030 0.00000
445 7.0517 0.00000
446 7.1285 0.00000
447 7.2126 0.00000
448 7.3036 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2627 1.00000
2 -22.6100 1.00000
3 -21.6588 1.00000
4 -20.5172 1.00000
5 -10.3510 1.00000
6 -10.1360 1.00000
7 -9.6687 1.00000
8 -9.2336 1.00000
9 -9.2309 1.00000
10 -9.2213 1.00000
11 -7.9447 1.00000
12 -7.8978 1.00000
13 -7.8928 1.00000
14 -7.7544 1.00000
15 -7.5381 1.00000
16 -7.5292 1.00000
17 -7.5230 1.00000
18 -7.1073 1.00000
19 -7.0611 1.00000
20 -7.0573 1.00000
21 -7.0533 1.00000
22 -7.0476 1.00000
23 -7.0401 1.00000
24 -6.9524 1.00000
25 -6.7752 1.00000
26 -6.7731 1.00000
27 -6.7657 1.00000
28 -6.7572 1.00000
29 -6.7500 1.00000
30 -6.7327 1.00000
31 -6.6973 1.00000
32 -6.6920 1.00000
33 -6.6904 1.00000
34 -6.6876 1.00000
35 -6.6854 1.00000
36 -6.6790 1.00000
37 -6.5593 1.00000
38 -6.5548 1.00000
39 -6.5495 1.00000
40 -6.5442 1.00000
41 -6.5375 1.00000
42 -6.5330 1.00000
43 -6.4949 1.00000
44 -6.4916 1.00000
45 -6.4829 1.00000
46 -6.2629 1.00000
47 -6.2515 1.00000
48 -6.2462 1.00000
49 -6.2439 1.00000
50 -6.2374 1.00000
51 -6.2307 1.00000
52 -6.2101 1.00000
53 -6.1207 1.00000
54 -6.1171 1.00000
55 -6.1113 1.00000
56 -6.0891 1.00000
57 -6.0601 1.00000
58 -6.0583 1.00000
59 -6.0560 1.00000
60 -6.0546 1.00000
61 -6.0531 1.00000
62 -6.0389 1.00000
63 -5.8551 1.00000
64 -5.7773 1.00000
65 -5.7637 1.00000
66 -5.7550 1.00000
67 -5.7501 1.00000
68 -5.7475 1.00000
69 -5.7465 1.00000
70 -5.7417 1.00000
71 -5.7390 1.00000
72 -5.7162 1.00000
73 -5.7019 1.00000
74 -5.6978 1.00000
75 -5.6657 1.00000
76 -5.6239 1.00000
77 -5.6217 1.00000
78 -5.6171 1.00000
79 -5.5921 1.00000
80 -5.5893 1.00000
81 -5.5827 1.00000
82 -5.4911 1.00000
83 -5.4881 1.00000
84 -5.4688 1.00000
85 -5.2795 1.00000
86 -5.2668 1.00000
87 -5.2603 1.00000
88 -5.1884 1.00000
89 -5.1438 1.00000
90 -5.1416 1.00000
91 -5.1383 1.00000
92 -5.1361 1.00000
93 -5.1346 1.00000
94 -5.1307 1.00000
95 -5.1232 1.00000
96 -5.1149 1.00000
97 -5.1075 1.00000
98 -5.0744 1.00000
99 -4.9882 1.00000
100 -4.9804 1.00000
101 -4.9782 1.00000
102 -4.8954 1.00000
103 -4.8740 1.00000
104 -4.7954 1.00000
105 -4.7895 1.00000
106 -4.7861 1.00000
107 -4.7723 1.00000
108 -4.7637 1.00000
109 -4.7573 1.00000
110 -4.7197 1.00000
111 -4.6254 1.00000
112 -4.6230 1.00000
113 -4.6058 1.00000
114 -4.5075 1.00000
115 -4.5020 1.00000
116 -4.4834 1.00000
117 -4.4193 1.00000
118 -4.4065 1.00000
119 -4.4034 1.00000
120 -4.4005 1.00000
121 -4.3977 1.00000
122 -4.3943 1.00000
123 -4.3915 1.00000
124 -4.3884 1.00000
125 -4.3859 1.00000
126 -4.3809 1.00000
127 -4.3794 1.00000
128 -4.3757 1.00000
129 -4.3190 1.00000
130 -4.1219 1.00000
131 -4.0969 1.00000
132 -4.0918 1.00000
133 -4.0759 1.00000
134 -4.0743 1.00000
135 -4.0678 1.00000
136 -4.0609 1.00000
137 -4.0573 1.00000
138 -4.0399 1.00000
139 -4.0257 1.00000
140 -4.0021 1.00000
141 -3.9272 1.00000
142 -3.9232 1.00000
143 -3.9141 1.00000
144 -3.9112 1.00000
145 -3.9044 1.00000
146 -3.9022 1.00000
147 -3.8340 1.00000
148 -3.8291 1.00000
149 -3.8271 1.00000
150 -3.8240 1.00000
151 -3.8230 1.00000
152 -3.8219 1.00000
153 -3.8119 1.00000
154 -3.7988 1.00000
155 -3.7924 1.00000
156 -3.7599 1.00000
157 -3.7500 1.00000
158 -3.7448 1.00000
159 -3.7433 1.00000
160 -3.7281 1.00000
161 -3.7219 1.00000
162 -3.6827 1.00000
163 -3.6713 1.00000
164 -3.6601 1.00000
165 -3.6016 1.00000
166 -3.5988 1.00000
167 -3.5611 1.00000
168 -3.5406 1.00000
169 -3.5368 1.00000
170 -3.5328 1.00000
171 -3.5316 1.00000
172 -3.5257 1.00000
173 -3.5222 1.00000
174 -3.5194 1.00000
175 -3.5153 1.00000
176 -3.5084 1.00000
177 -3.4958 1.00000
178 -3.4927 1.00000
179 -3.4782 1.00000
180 -3.4385 1.00000
181 -3.4358 1.00000
182 -3.4331 1.00000
183 -3.3876 1.00000
184 -3.3820 1.00000
185 -3.3700 1.00000
186 -3.3576 1.00000
187 -3.3549 1.00000
188 -3.3408 1.00000
189 -3.3002 1.00000
190 -3.2935 1.00000
191 -3.2309 1.00000
192 -3.2271 1.00000
193 -3.2012 1.00000
194 -3.1971 1.00000
195 -3.1887 1.00000
196 -3.1776 1.00000
197 -3.1008 1.00000
198 -3.0964 1.00000
199 -3.0942 1.00000
200 -3.0880 1.00000
201 -3.0814 1.00000
202 -3.0622 1.00000
203 -3.0273 1.00000
204 -3.0157 1.00000
205 -2.9904 1.00000
206 -2.9439 1.00000
207 -2.9249 1.00000
208 -2.9208 1.00000
209 -2.8274 1.00000
210 -2.7983 1.00000
211 -2.7934 1.00000
212 -2.7150 1.00000
213 -2.5467 1.00000
214 -2.5367 1.00000
215 -2.5233 1.00000
216 -2.4795 1.00000
217 -2.4726 1.00000
218 -2.4705 1.00000
219 -2.4638 1.00000
220 -2.4597 1.00000
221 -2.4547 1.00000
222 -2.4259 1.00000
223 -2.4194 1.00000
224 -2.4097 1.00000
225 -2.3701 1.00000
226 -2.3606 1.00000
227 -2.3509 1.00000
228 -2.3331 1.00000
229 -2.3243 1.00000
230 -2.3164 1.00000
231 -2.3073 1.00000
232 -2.3034 1.00000
233 -2.2959 1.00000
234 -2.2844 1.00000
235 -2.2755 1.00000
236 -2.2629 1.00000
237 -2.2582 1.00000
238 -2.1903 1.00000
239 -2.1836 1.00000
240 -2.1756 1.00000
241 -2.1670 1.00000
242 -2.1660 1.00000
243 -2.1628 1.00000
244 -2.1522 1.00000
245 -2.1380 1.00000
246 -2.0972 1.00000
247 -2.0408 1.00000
248 -2.0381 1.00000
249 -2.0293 1.00000
250 -2.0243 1.00000
251 -2.0215 1.00000
252 -2.0106 1.00000
253 -1.9981 1.00000
254 -1.9761 1.00000
255 -1.9707 1.00000
256 -1.9544 1.00000
257 -1.9507 1.00000
258 -1.9292 1.00000
259 -1.9245 1.00000
260 -1.9193 1.00000
261 -1.7218 1.00000
262 -1.6911 1.00000
263 -1.6732 1.00000
264 -1.5805 1.00000
265 -1.5768 1.00000
266 -1.5715 1.00000
267 -1.5478 1.00000
268 -1.5283 1.00000
269 -1.5204 1.00000
270 -1.5159 1.00000
271 -1.5126 1.00000
272 -1.4899 1.00000
273 -1.4824 1.00000
274 -1.4219 1.00000
275 -1.4134 1.00000
276 -1.3984 1.00000
277 -1.3151 1.00000
278 -1.3053 1.00000
279 -1.2985 1.00000
280 -1.2942 1.00000
281 -1.2894 1.00000
282 -1.2844 1.00000
283 -1.2812 1.00000
284 -1.2750 1.00000
285 -1.2473 1.00000
286 -1.1971 1.00000
287 -1.1758 1.00000
288 -1.1638 1.00000
289 -1.1535 1.00000
290 -1.1487 1.00000
291 -1.1420 1.00000
292 -1.1326 1.00000
293 -1.1228 1.00000
294 -1.1205 1.00000
295 -1.1185 1.00000
296 -1.1139 1.00000
297 -1.0973 1.00000
298 -1.0888 1.00000
299 -1.0869 1.00000
300 -1.0802 1.00000
301 -1.0400 1.00000
302 -1.0279 1.00000
303 -0.9964 1.00000
304 -0.9215 1.00000
305 -0.8561 1.00000
306 -0.8472 1.00000
307 -0.8375 1.00000
308 -0.8255 1.00000
309 -0.8215 1.00000
310 -0.7741 1.00000
311 -0.7360 1.00000
312 -0.7286 1.00000
313 -0.7198 1.00000
314 -0.6589 1.00000
315 -0.6475 1.00000
316 -0.6450 1.00000
317 -0.6409 1.00000
318 -0.6365 1.00000
319 -0.6181 1.00000
320 -0.6160 1.00000
321 -0.6075 1.00000
322 -0.5906 1.00000
323 -0.5550 1.00000
324 -0.5470 1.00000
325 -0.5428 1.00000
326 -0.5389 1.00000
327 -0.5319 1.00000
328 -0.5237 1.00000
329 -0.5162 1.00000
330 -0.5104 1.00000
331 -0.4993 1.00000
332 -0.4951 1.00000
333 -0.4926 1.00000
334 -0.4887 1.00000
335 -0.4854 1.00000
336 -0.4768 1.00001
337 -0.4731 1.00002
338 -0.4700 1.00003
339 -0.4676 1.00005
340 -0.4445 1.00054
341 -0.4365 1.00113
342 -0.4307 1.00189
343 -0.3215 0.66814
344 -0.2079 -0.00639
345 -0.2006 -0.00377
346 -0.1984 -0.00319
347 -0.1917 -0.00185
348 -0.1883 -0.00138
349 -0.1698 -0.00023
350 -0.1452 -0.00001
351 -0.1442 -0.00001
352 -0.1079 -0.00000
353 0.1218 -0.00000
354 0.1245 -0.00000
355 0.1391 -0.00000
356 0.1429 -0.00000
357 0.1438 -0.00000
358 0.1504 -0.00000
359 0.3459 -0.00000
360 0.3557 -0.00000
361 0.3647 -0.00000
362 0.3685 -0.00000
363 0.3724 -0.00000
364 0.3736 -0.00000
365 0.4826 -0.00000
366 0.5005 -0.00000
367 0.5701 -0.00000
368 0.8891 -0.00000
369 0.9070 -0.00000
370 1.0152 -0.00000
371 1.3985 0.00000
372 1.4098 0.00000
373 1.4190 0.00000
374 1.4303 0.00000
375 1.4338 0.00000
376 1.5847 0.00000
377 2.3028 0.00000
378 2.4549 0.00000
379 2.4861 0.00000
380 2.5226 0.00000
381 2.5847 0.00000
382 2.6338 0.00000
383 2.7540 0.00000
384 2.9759 0.00000
385 2.9797 0.00000
386 2.9819 0.00000
387 3.4451 0.00000
388 3.4498 0.00000
389 3.4578 0.00000
390 3.6705 0.00000
391 3.6821 0.00000
392 3.7009 0.00000
393 3.7220 0.00000
394 3.7293 0.00000
395 3.8636 0.00000
396 3.9107 0.00000
397 3.9200 0.00000
398 3.9316 0.00000
399 4.3213 0.00000
400 4.3301 0.00000
401 4.3408 0.00000
402 4.5732 0.00000
403 4.6053 0.00000
404 4.6273 0.00000
405 4.6452 0.00000
406 4.8477 0.00000
407 5.0479 0.00000
408 5.1891 0.00000
409 5.2814 0.00000
410 5.3206 0.00000
411 5.4141 0.00000
412 5.5655 0.00000
413 5.6732 0.00000
414 5.6898 0.00000
415 5.7141 0.00000
416 5.7442 0.00000
417 5.7938 0.00000
418 5.8214 0.00000
419 5.8889 0.00000
420 5.9167 0.00000
421 5.9657 0.00000
422 6.0682 0.00000
423 6.1185 0.00000
424 6.1687 0.00000
425 6.2897 0.00000
426 6.3118 0.00000
427 6.3318 0.00000
428 6.3468 0.00000
429 6.3573 0.00000
430 6.3916 0.00000
431 6.4461 0.00000
432 6.4775 0.00000
433 6.5108 0.00000
434 6.5183 0.00000
435 6.5490 0.00000
436 6.5809 0.00000
437 6.6779 0.00000
438 6.7210 0.00000
439 6.8457 0.00000
440 6.8796 0.00000
441 6.9100 0.00000
442 7.0061 0.00000
443 7.2052 0.00000
444 7.2714 0.00000
445 7.3292 0.00000
446 7.4393 0.00000
447 7.4964 0.00000
448 7.6002 0.00000
Fermi energy: -0.3112928877
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2628 1.00000
2 -22.6101 1.00000
3 -21.6589 1.00000
4 -20.5172 1.00000
5 -10.3513 1.00000
6 -10.1361 1.00000
7 -9.9366 1.00000
8 -9.6683 1.00000
9 -8.5858 1.00000
10 -8.1075 1.00000
11 -8.1020 1.00000
12 -8.1005 1.00000
13 -8.0969 1.00000
14 -8.0906 1.00000
15 -8.0894 1.00000
16 -7.7897 1.00000
17 -7.4565 1.00000
18 -7.4056 1.00000
19 -7.1967 1.00000
20 -7.1667 1.00000
21 -7.1625 1.00000
22 -7.1107 1.00000
23 -7.0235 1.00000
24 -7.0212 1.00000
25 -7.0204 1.00000
26 -7.0156 1.00000
27 -7.0133 1.00000
28 -7.0115 1.00000
29 -7.0103 1.00000
30 -7.0082 1.00000
31 -6.8500 1.00000
32 -6.5618 1.00000
33 -6.5581 1.00000
34 -6.5518 1.00000
35 -6.2786 1.00000
36 -6.2671 1.00000
37 -6.2664 1.00000
38 -6.2620 1.00000
39 -6.2566 1.00000
40 -6.2542 1.00000
41 -6.2524 1.00000
42 -6.2498 1.00000
43 -6.2480 1.00000
44 -6.2473 1.00000
45 -6.2470 1.00000
46 -6.2448 1.00000
47 -6.2441 1.00000
48 -6.2420 1.00000
49 -6.2397 1.00000
50 -6.2122 1.00000
51 -6.1613 1.00000
52 -6.1594 1.00000
53 -6.1534 1.00000
54 -6.1118 1.00000
55 -6.1070 1.00000
56 -6.0997 1.00000
57 -6.0962 1.00000
58 -6.0918 1.00000
59 -6.0881 1.00000
60 -6.0549 1.00000
61 -5.9440 1.00000
62 -5.9002 1.00000
63 -5.8967 1.00000
64 -5.8951 1.00000
65 -5.8898 1.00000
66 -5.8813 1.00000
67 -5.8144 1.00000
68 -5.7763 1.00000
69 -5.7732 1.00000
70 -5.7692 1.00000
71 -5.7673 1.00000
72 -5.7659 1.00000
73 -5.7228 1.00000
74 -5.4317 1.00000
75 -5.4230 1.00000
76 -5.4210 1.00000
77 -5.4197 1.00000
78 -5.4182 1.00000
79 -5.4158 1.00000
80 -5.3623 1.00000
81 -5.3396 1.00000
82 -5.3346 1.00000
83 -5.2774 1.00000
84 -5.2696 1.00000
85 -5.2661 1.00000
86 -5.2658 1.00000
87 -5.2651 1.00000
88 -5.2466 1.00000
89 -5.2303 1.00000
90 -5.2294 1.00000
91 -5.2251 1.00000
92 -5.2221 1.00000
93 -5.2177 1.00000
94 -5.2149 1.00000
95 -4.9595 1.00000
96 -4.8365 1.00000
97 -4.8241 1.00000
98 -4.8215 1.00000
99 -4.8177 1.00000
100 -4.8120 1.00000
101 -4.7871 1.00000
102 -4.7663 1.00000
103 -4.7647 1.00000
104 -4.7589 1.00000
105 -4.7567 1.00000
106 -4.7543 1.00000
107 -4.7532 1.00000
108 -4.7519 1.00000
109 -4.7477 1.00000
110 -4.7475 1.00000
111 -4.7437 1.00000
112 -4.7399 1.00000
113 -4.7051 1.00000
114 -4.6177 1.00000
115 -4.6113 1.00000
116 -4.6076 1.00000
117 -4.6046 1.00000
118 -4.6032 1.00000
119 -4.5423 1.00000
120 -4.4044 1.00000
121 -4.3382 1.00000
122 -4.3280 1.00000
123 -4.3238 1.00000
124 -4.3194 1.00000
125 -4.3164 1.00000
126 -4.3130 1.00000
127 -4.3098 1.00000
128 -4.3088 1.00000
129 -4.2598 1.00000
130 -4.2243 1.00000
131 -4.2190 1.00000
132 -4.2057 1.00000
133 -4.1750 1.00000
134 -4.1700 1.00000
135 -4.1580 1.00000
136 -4.1566 1.00000
137 -4.1530 1.00000
138 -4.1517 1.00000
139 -4.1270 1.00000
140 -4.0184 1.00000
141 -4.0097 1.00000
142 -4.0055 1.00000
143 -4.0017 1.00000
144 -3.9992 1.00000
145 -3.9938 1.00000
146 -3.9907 1.00000
147 -3.9871 1.00000
148 -3.9687 1.00000
149 -3.8813 1.00000
150 -3.8793 1.00000
151 -3.7870 1.00000
152 -3.7833 1.00000
153 -3.7786 1.00000
154 -3.7770 1.00000
155 -3.7725 1.00000
156 -3.7555 1.00000
157 -3.6993 1.00000
158 -3.6921 1.00000
159 -3.6885 1.00000
160 -3.5470 1.00000
161 -3.5320 1.00000
162 -3.5314 1.00000
163 -3.5286 1.00000
164 -3.5261 1.00000
165 -3.5172 1.00000
166 -3.4562 1.00000
167 -3.4444 1.00000
168 -3.4384 1.00000
169 -3.4358 1.00000
170 -3.4251 1.00000
171 -3.4198 1.00000
172 -3.4158 1.00000
173 -3.4133 1.00000
174 -3.3700 1.00000
175 -3.3658 1.00000
176 -3.3543 1.00000
177 -3.3449 1.00000
178 -3.3400 1.00000
179 -3.3375 1.00000
180 -3.3369 1.00000
181 -3.3343 1.00000
182 -3.3320 1.00000
183 -3.3308 1.00000
184 -3.3283 1.00000
185 -3.3265 1.00000
186 -3.3238 1.00000
187 -3.3200 1.00000
188 -3.3194 1.00000
189 -3.3134 1.00000
190 -3.3120 1.00000
191 -3.3094 1.00000
192 -3.3076 1.00000
193 -3.2950 1.00000
194 -3.2186 1.00000
195 -3.1957 1.00000
196 -3.1950 1.00000
197 -3.1872 1.00000
198 -3.1825 1.00000
199 -3.1814 1.00000
200 -3.1737 1.00000
201 -3.1352 1.00000
202 -3.1342 1.00000
203 -3.1251 1.00000
204 -3.1178 1.00000
205 -3.1128 1.00000
206 -3.0882 1.00000
207 -3.0792 1.00000
208 -3.0380 1.00000
209 -3.0345 1.00000
210 -3.0320 1.00000
211 -3.0123 1.00000
212 -3.0095 1.00000
213 -3.0058 1.00000
214 -2.9892 1.00000
215 -2.9670 1.00000
216 -2.9154 1.00000
217 -2.7086 1.00000
218 -2.6333 1.00000
219 -2.6286 1.00000
220 -2.6276 1.00000
221 -2.6264 1.00000
222 -2.6237 1.00000
223 -2.6184 1.00000
224 -2.5539 1.00000
225 -2.5519 1.00000
226 -2.5495 1.00000
227 -2.5460 1.00000
228 -2.5456 1.00000
229 -2.5418 1.00000
230 -2.5251 1.00000
231 -2.5213 1.00000
232 -2.5164 1.00000
233 -2.4431 1.00000
234 -2.4338 1.00000
235 -2.4084 1.00000
236 -2.3673 1.00000
237 -2.3630 1.00000
238 -2.3569 1.00000
239 -2.3553 1.00000
240 -2.3530 1.00000
241 -2.3436 1.00000
242 -2.2727 1.00000
243 -2.2559 1.00000
244 -2.2517 1.00000
245 -2.2472 1.00000
246 -2.2449 1.00000
247 -2.1507 1.00000
248 -1.9910 1.00000
249 -1.9830 1.00000
250 -1.9799 1.00000
251 -1.9616 1.00000
252 -1.9608 1.00000
253 -1.9591 1.00000
254 -1.9108 1.00000
255 -1.8968 1.00000
256 -1.8910 1.00000
257 -1.8804 1.00000
258 -1.8685 1.00000
259 -1.8643 1.00000
260 -1.8626 1.00000
261 -1.8613 1.00000
262 -1.8314 1.00000
263 -1.8303 1.00000
264 -1.8278 1.00000
265 -1.8256 1.00000
266 -1.8244 1.00000
267 -1.8191 1.00000
268 -1.6903 1.00000
269 -1.6843 1.00000
270 -1.6752 1.00000
271 -1.6746 1.00000
272 -1.6606 1.00000
273 -1.6440 1.00000
274 -1.6420 1.00000
275 -1.5988 1.00000
276 -1.5874 1.00000
277 -1.5827 1.00000
278 -1.5791 1.00000
279 -1.5596 1.00000
280 -1.5400 1.00000
281 -1.5381 1.00000
282 -1.5296 1.00000
283 -1.5260 1.00000
284 -1.5239 1.00000
285 -1.5217 1.00000
286 -1.5167 1.00000
287 -1.4231 1.00000
288 -1.3931 1.00000
289 -1.3928 1.00000
290 -1.3796 1.00000
291 -1.3771 1.00000
292 -1.3733 1.00000
293 -1.3711 1.00000
294 -1.3426 1.00000
295 -1.2757 1.00000
296 -1.2714 1.00000
297 -1.2592 1.00000
298 -1.0845 1.00000
299 -1.0794 1.00000
300 -1.0530 1.00000
301 -0.8826 1.00000
302 -0.8736 1.00000
303 -0.8525 1.00000
304 -0.8463 1.00000
305 -0.8436 1.00000
306 -0.8401 1.00000
307 -0.7984 1.00000
308 -0.7962 1.00000
309 -0.7635 1.00000
310 -0.6587 1.00000
311 -0.6519 1.00000
312 -0.6485 1.00000
313 -0.6429 1.00000
314 -0.6402 1.00000
315 -0.5756 1.00000
316 -0.5475 1.00000
317 -0.5382 1.00000
318 -0.4747 1.00002
319 -0.4502 1.00031
320 -0.4480 1.00038
321 -0.4405 1.00079
322 -0.3436 0.93972
323 -0.3336 0.83891
324 -0.2889 0.15986
325 -0.2860 0.12663
326 -0.2719 0.01322
327 -0.2705 0.00579
328 -0.2689 -0.00115
329 -0.2666 -0.01023
330 -0.2663 -0.01130
331 -0.2630 -0.02120
332 -0.2605 -0.02672
333 -0.2598 -0.02803
334 -0.2585 -0.03000
335 -0.2401 -0.03088
336 -0.2227 -0.01555
337 -0.2198 -0.01334
338 -0.2173 -0.01153
339 -0.0704 -0.00000
340 -0.0666 -0.00000
341 -0.0541 -0.00000
342 -0.0461 -0.00000
343 -0.0439 -0.00000
344 -0.0408 -0.00000
345 -0.0372 -0.00000
346 -0.0369 -0.00000
347 -0.0187 -0.00000
348 -0.0172 -0.00000
349 -0.0131 -0.00000
350 -0.0092 -0.00000
351 -0.0069 -0.00000
352 -0.0041 -0.00000
353 0.1285 -0.00000
354 0.2504 -0.00000
355 0.2528 -0.00000
356 0.2570 -0.00000
357 0.2783 -0.00000
358 0.2800 -0.00000
359 0.2905 -0.00000
360 0.3923 -0.00000
361 0.6263 -0.00000
362 0.6305 -0.00000
363 0.6835 -0.00000
364 1.7406 0.00000
365 1.7417 0.00000
366 1.7435 0.00000
367 1.7458 0.00000
368 1.7469 0.00000
369 1.7476 0.00000
370 1.9637 0.00000
371 2.0269 0.00000
372 2.0561 0.00000
373 2.0647 0.00000
374 2.0784 0.00000
375 2.0817 0.00000
376 2.0905 0.00000
377 2.0958 0.00000
378 2.2172 0.00000
379 2.2600 0.00000
380 2.2636 0.00000
381 2.2730 0.00000
382 2.2798 0.00000
383 2.2855 0.00000
384 2.3145 0.00000
385 2.4118 0.00000
386 2.4142 0.00000
387 2.4493 0.00000
388 2.5167 0.00000
389 2.7593 0.00000
390 2.7658 0.00000
391 2.7716 0.00000
392 3.3659 0.00000
393 3.3906 0.00000
394 3.3953 0.00000
395 3.4026 0.00000
396 3.4181 0.00000
397 3.5036 0.00000
398 4.1065 0.00000
399 4.1907 0.00000
400 4.2732 0.00000
401 4.3738 0.00000
402 4.3990 0.00000
403 4.4663 0.00000
404 4.6752 0.00000
405 5.1687 0.00000
406 5.2143 0.00000
407 5.2189 0.00000
408 5.2385 0.00000
409 5.2679 0.00000
410 5.2757 0.00000
411 5.3051 0.00000
412 5.3658 0.00000
413 5.4782 0.00000
414 5.6366 0.00000
415 5.6621 0.00000
416 5.7511 0.00000
417 5.7621 0.00000
418 5.7836 0.00000
419 5.8180 0.00000
420 5.9331 0.00000
421 6.0132 0.00000
422 6.0775 0.00000
423 6.1005 0.00000
424 6.2213 0.00000
425 6.2597 0.00000
426 6.3113 0.00000
427 6.3337 0.00000
428 6.3874 0.00000
429 6.4327 0.00000
430 6.5868 0.00000
431 6.7402 0.00000
432 6.8381 0.00000
433 6.8723 0.00000
434 6.9615 0.00000
435 6.9892 0.00000
436 7.0364 0.00000
437 7.1078 0.00000
438 7.2378 0.00000
439 7.3319 0.00000
440 7.3770 0.00000
441 7.4164 0.00000
442 7.4764 0.00000
443 7.5226 0.00000
444 7.5475 0.00000
445 7.5927 0.00000
446 7.6433 0.00000
447 8.8417 0.00000
448 8.8655 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2627 1.00000
2 -22.6099 1.00000
3 -21.6587 1.00000
4 -20.5171 1.00000
5 -10.3509 1.00000
6 -10.1359 1.00000
7 -9.6951 1.00000
8 -9.6664 1.00000
9 -9.0136 1.00000
10 -8.4058 1.00000
11 -8.4028 1.00000
12 -8.3463 1.00000
13 -7.8073 1.00000
14 -7.6909 1.00000
15 -7.5147 1.00000
16 -7.5120 1.00000
17 -7.3834 1.00000
18 -7.2213 1.00000
19 -7.2074 1.00000
20 -7.1780 1.00000
21 -7.1761 1.00000
22 -7.1721 1.00000
23 -7.0195 1.00000
24 -6.9956 1.00000
25 -6.9461 1.00000
26 -6.9212 1.00000
27 -6.8367 1.00000
28 -6.8329 1.00000
29 -6.7957 1.00000
30 -6.7719 1.00000
31 -6.7645 1.00000
32 -6.6741 1.00000
33 -6.6630 1.00000
34 -6.6290 1.00000
35 -6.5551 1.00000
36 -6.5506 1.00000
37 -6.5375 1.00000
38 -6.4473 1.00000
39 -6.4348 1.00000
40 -6.4314 1.00000
41 -6.4124 1.00000
42 -6.4075 1.00000
43 -6.3126 1.00000
44 -6.3045 1.00000
45 -6.2878 1.00000
46 -6.2568 1.00000
47 -6.2171 1.00000
48 -6.1935 1.00000
49 -6.1849 1.00000
50 -6.1273 1.00000
51 -6.1248 1.00000
52 -6.1012 1.00000
53 -6.0983 1.00000
54 -6.0844 1.00000
55 -6.0839 1.00000
56 -6.0722 1.00000
57 -6.0523 1.00000
58 -6.0473 1.00000
59 -6.0345 1.00000
60 -6.0289 1.00000
61 -6.0248 1.00000
62 -6.0193 1.00000
63 -6.0181 1.00000
64 -6.0160 1.00000
65 -5.9481 1.00000
66 -5.9426 1.00000
67 -5.8853 1.00000
68 -5.8626 1.00000
69 -5.8382 1.00000
70 -5.8023 1.00000
71 -5.7677 1.00000
72 -5.7405 1.00000
73 -5.6945 1.00000
74 -5.6875 1.00000
75 -5.6862 1.00000
76 -5.6435 1.00000
77 -5.6046 1.00000
78 -5.5974 1.00000
79 -5.4895 1.00000
80 -5.4863 1.00000
81 -5.3815 1.00000
82 -5.3743 1.00000
83 -5.3248 1.00000
84 -5.3174 1.00000
85 -5.2907 1.00000
86 -5.2685 1.00000
87 -5.2553 1.00000
88 -5.1655 1.00000
89 -5.1594 1.00000
90 -5.1466 1.00000
91 -5.1417 1.00000
92 -5.1080 1.00000
93 -5.0856 1.00000
94 -5.0815 1.00000
95 -5.0721 1.00000
96 -5.0351 1.00000
97 -4.9847 1.00000
98 -4.9715 1.00000
99 -4.9421 1.00000
100 -4.9102 1.00000
101 -4.8842 1.00000
102 -4.8669 1.00000
103 -4.8541 1.00000
104 -4.8284 1.00000
105 -4.8211 1.00000
106 -4.8070 1.00000
107 -4.7969 1.00000
108 -4.7629 1.00000
109 -4.7035 1.00000
110 -4.6937 1.00000
111 -4.6726 1.00000
112 -4.6533 1.00000
113 -4.6385 1.00000
114 -4.6279 1.00000
115 -4.5841 1.00000
116 -4.5726 1.00000
117 -4.5390 1.00000
118 -4.4530 1.00000
119 -4.4425 1.00000
120 -4.4364 1.00000
121 -4.4078 1.00000
122 -4.3989 1.00000
123 -4.3494 1.00000
124 -4.3260 1.00000
125 -4.3197 1.00000
126 -4.2408 1.00000
127 -4.2388 1.00000
128 -4.2330 1.00000
129 -4.2291 1.00000
130 -4.2090 1.00000
131 -4.1946 1.00000
132 -4.1362 1.00000
133 -4.1307 1.00000
134 -4.1297 1.00000
135 -4.1204 1.00000
136 -4.1105 1.00000
137 -4.0760 1.00000
138 -4.0738 1.00000
139 -4.0609 1.00000
140 -4.0377 1.00000
141 -4.0334 1.00000
142 -4.0036 1.00000
143 -4.0010 1.00000
144 -3.9713 1.00000
145 -3.9479 1.00000
146 -3.9250 1.00000
147 -3.8511 1.00000
148 -3.8374 1.00000
149 -3.8284 1.00000
150 -3.8228 1.00000
151 -3.8131 1.00000
152 -3.8106 1.00000
153 -3.7905 1.00000
154 -3.7502 1.00000
155 -3.7411 1.00000
156 -3.7175 1.00000
157 -3.6996 1.00000
158 -3.6939 1.00000
159 -3.6775 1.00000
160 -3.6705 1.00000
161 -3.6344 1.00000
162 -3.6303 1.00000
163 -3.6259 1.00000
164 -3.6130 1.00000
165 -3.6090 1.00000
166 -3.5974 1.00000
167 -3.5745 1.00000
168 -3.5672 1.00000
169 -3.5634 1.00000
170 -3.5166 1.00000
171 -3.5096 1.00000
172 -3.4930 1.00000
173 -3.4786 1.00000
174 -3.4736 1.00000
175 -3.4654 1.00000
176 -3.4435 1.00000
177 -3.4378 1.00000
178 -3.4266 1.00000
179 -3.4231 1.00000
180 -3.4177 1.00000
181 -3.3649 1.00000
182 -3.3536 1.00000
183 -3.3299 1.00000
184 -3.3194 1.00000
185 -3.3098 1.00000
186 -3.2983 1.00000
187 -3.2929 1.00000
188 -3.2854 1.00000
189 -3.2753 1.00000
190 -3.2727 1.00000
191 -3.2627 1.00000
192 -3.2542 1.00000
193 -3.2395 1.00000
194 -3.2353 1.00000
195 -3.2211 1.00000
196 -3.2129 1.00000
197 -3.1847 1.00000
198 -3.1728 1.00000
199 -3.1616 1.00000
200 -3.0785 1.00000
201 -3.0594 1.00000
202 -3.0410 1.00000
203 -2.9830 1.00000
204 -2.9742 1.00000
205 -2.9644 1.00000
206 -2.9585 1.00000
207 -2.9485 1.00000
208 -2.9338 1.00000
209 -2.8629 1.00000
210 -2.8451 1.00000
211 -2.8413 1.00000
212 -2.8342 1.00000
213 -2.8271 1.00000
214 -2.7156 1.00000
215 -2.6900 1.00000
216 -2.6800 1.00000
217 -2.6762 1.00000
218 -2.6655 1.00000
219 -2.6511 1.00000
220 -2.6295 1.00000
221 -2.5190 1.00000
222 -2.5105 1.00000
223 -2.5058 1.00000
224 -2.5011 1.00000
225 -2.4948 1.00000
226 -2.4904 1.00000
227 -2.4864 1.00000
228 -2.4822 1.00000
229 -2.4800 1.00000
230 -2.4732 1.00000
231 -2.4655 1.00000
232 -2.4435 1.00000
233 -2.4126 1.00000
234 -2.4055 1.00000
235 -2.3935 1.00000
236 -2.3865 1.00000
237 -2.3065 1.00000
238 -2.2999 1.00000
239 -2.2903 1.00000
240 -2.2816 1.00000
241 -2.2470 1.00000
242 -2.2229 1.00000
243 -2.2181 1.00000
244 -2.1606 1.00000
245 -2.1126 1.00000
246 -2.0927 1.00000
247 -2.0893 1.00000
248 -2.0503 1.00000
249 -2.0367 1.00000
250 -2.0179 1.00000
251 -2.0119 1.00000
252 -1.9221 1.00000
253 -1.9138 1.00000
254 -1.9057 1.00000
255 -1.8942 1.00000
256 -1.8375 1.00000
257 -1.8304 1.00000
258 -1.7659 1.00000
259 -1.7154 1.00000
260 -1.7108 1.00000
261 -1.7036 1.00000
262 -1.6942 1.00000
263 -1.6830 1.00000
264 -1.6742 1.00000
265 -1.6594 1.00000
266 -1.6373 1.00000
267 -1.5739 1.00000
268 -1.5388 1.00000
269 -1.5242 1.00000
270 -1.5194 1.00000
271 -1.5165 1.00000
272 -1.5018 1.00000
273 -1.4916 1.00000
274 -1.4548 1.00000
275 -1.4453 1.00000
276 -1.4296 1.00000
277 -1.4219 1.00000
278 -1.4170 1.00000
279 -1.4125 1.00000
280 -1.4063 1.00000
281 -1.3874 1.00000
282 -1.3780 1.00000
283 -1.3643 1.00000
284 -1.3499 1.00000
285 -1.3252 1.00000
286 -1.3098 1.00000
287 -1.2979 1.00000
288 -1.2582 1.00000
289 -1.2430 1.00000
290 -1.2288 1.00000
291 -1.2242 1.00000
292 -1.1707 1.00000
293 -1.1641 1.00000
294 -1.1585 1.00000
295 -1.1566 1.00000
296 -1.1310 1.00000
297 -1.0987 1.00000
298 -1.0005 1.00000
299 -0.9859 1.00000
300 -0.9636 1.00000
301 -0.9506 1.00000
302 -0.9385 1.00000
303 -0.9319 1.00000
304 -0.9134 1.00000
305 -0.8869 1.00000
306 -0.8660 1.00000
307 -0.8276 1.00000
308 -0.8236 1.00000
309 -0.8018 1.00000
310 -0.7597 1.00000
311 -0.7497 1.00000
312 -0.7477 1.00000
313 -0.7250 1.00000
314 -0.6978 1.00000
315 -0.6789 1.00000
316 -0.6764 1.00000
317 -0.6334 1.00000
318 -0.6276 1.00000
319 -0.6196 1.00000
320 -0.6140 1.00000
321 -0.5675 1.00000
322 -0.5632 1.00000
323 -0.5304 1.00000
324 -0.5196 1.00000
325 -0.5012 1.00000
326 -0.4962 1.00000
327 -0.4927 1.00000
328 -0.4881 1.00000
329 -0.4794 1.00001
330 -0.4515 1.00027
331 -0.4472 1.00041
332 -0.4410 1.00075
333 -0.4386 1.00094
334 -0.4200 1.00438
335 -0.4168 1.00551
336 -0.3679 1.03394
337 -0.3317 0.81590
338 -0.3084 0.45034
339 -0.2993 0.30411
340 -0.2868 0.13580
341 -0.2473 -0.03501
342 -0.2426 -0.03266
343 -0.2366 -0.02796
344 -0.2353 -0.02676
345 -0.2258 -0.01811
346 -0.2221 -0.01504
347 -0.2052 -0.00530
348 -0.2043 -0.00495
349 -0.0791 -0.00000
350 -0.0542 -0.00000
351 -0.0450 -0.00000
352 -0.0061 -0.00000
353 0.0030 -0.00000
354 0.0182 -0.00000
355 0.0245 -0.00000
356 0.0323 -0.00000
357 0.2293 -0.00000
358 0.3373 -0.00000
359 0.3547 -0.00000
360 0.3576 -0.00000
361 0.4671 -0.00000
362 0.5145 -0.00000
363 0.5264 -0.00000
364 0.5353 -0.00000
365 0.6378 -0.00000
366 1.1764 0.00000
367 1.2846 0.00000
368 1.2926 0.00000
369 1.3658 0.00000
370 1.4786 0.00000
371 1.5725 0.00000
372 1.6217 0.00000
373 1.6601 0.00000
374 1.6623 0.00000
375 1.7590 0.00000
376 1.8680 0.00000
377 1.9804 0.00000
378 1.9931 0.00000
379 2.1592 0.00000
380 2.1709 0.00000
381 2.4243 0.00000
382 2.6509 0.00000
383 2.6713 0.00000
384 2.6891 0.00000
385 2.7247 0.00000
386 2.8745 0.00000
387 2.9962 0.00000
388 3.2046 0.00000
389 3.2063 0.00000
390 3.2459 0.00000
391 3.2692 0.00000
392 3.6748 0.00000
393 3.7157 0.00000
394 3.8015 0.00000
395 3.8665 0.00000
396 3.9399 0.00000
397 3.9845 0.00000
398 4.0123 0.00000
399 4.1274 0.00000
400 4.1484 0.00000
401 4.6047 0.00000
402 4.9193 0.00000
403 4.9390 0.00000
404 4.9667 0.00000
405 5.1097 0.00000
406 5.1564 0.00000
407 5.2258 0.00000
408 5.2670 0.00000
409 5.3308 0.00000
410 5.3592 0.00000
411 5.3809 0.00000
412 5.4467 0.00000
413 5.6110 0.00000
414 5.6477 0.00000
415 5.6879 0.00000
416 5.7912 0.00000
417 5.8308 0.00000
418 5.8450 0.00000
419 5.8649 0.00000
420 5.8745 0.00000
421 5.8795 0.00000
422 5.8904 0.00000
423 5.9391 0.00000
424 5.9842 0.00000
425 6.0138 0.00000
426 6.1372 0.00000
427 6.2606 0.00000
428 6.2866 0.00000
429 6.4128 0.00000
430 6.4612 0.00000
431 6.5188 0.00000
432 6.6048 0.00000
433 6.6276 0.00000
434 6.6413 0.00000
435 6.6738 0.00000
436 6.6870 0.00000
437 6.6930 0.00000
438 6.7284 0.00000
439 6.7860 0.00000
440 6.8138 0.00000
441 6.8290 0.00000
442 6.9015 0.00000
443 6.9602 0.00000
444 7.0753 0.00000
445 7.1866 0.00000
446 7.2192 0.00000
447 7.3700 0.00000
448 7.4334 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2627 1.00000
2 -22.6099 1.00000
3 -21.6588 1.00000
4 -20.5172 1.00000
5 -10.3510 1.00000
6 -10.1358 1.00000
7 -9.6941 1.00000
8 -9.6673 1.00000
9 -9.0139 1.00000
10 -8.4062 1.00000
11 -8.4020 1.00000
12 -8.3463 1.00000
13 -7.8052 1.00000
14 -7.6946 1.00000
15 -7.5143 1.00000
16 -7.5114 1.00000
17 -7.3855 1.00000
18 -7.2208 1.00000
19 -7.2070 1.00000
20 -7.1791 1.00000
21 -7.1748 1.00000
22 -7.1735 1.00000
23 -7.0159 1.00000
24 -6.9950 1.00000
25 -6.9469 1.00000
26 -6.9214 1.00000
27 -6.8372 1.00000
28 -6.8325 1.00000
29 -6.7951 1.00000
30 -6.7715 1.00000
31 -6.7641 1.00000
32 -6.6747 1.00000
33 -6.6639 1.00000
34 -6.6299 1.00000
35 -6.5556 1.00000
36 -6.5503 1.00000
37 -6.5404 1.00000
38 -6.4479 1.00000
39 -6.4350 1.00000
40 -6.4312 1.00000
41 -6.4131 1.00000
42 -6.4062 1.00000
43 -6.3144 1.00000
44 -6.3043 1.00000
45 -6.2881 1.00000
46 -6.2565 1.00000
47 -6.2153 1.00000
48 -6.1916 1.00000
49 -6.1836 1.00000
50 -6.1268 1.00000
51 -6.1243 1.00000
52 -6.1010 1.00000
53 -6.0982 1.00000
54 -6.0847 1.00000
55 -6.0839 1.00000
56 -6.0721 1.00000
57 -6.0532 1.00000
58 -6.0486 1.00000
59 -6.0326 1.00000
60 -6.0279 1.00000
61 -6.0236 1.00000
62 -6.0204 1.00000
63 -6.0164 1.00000
64 -6.0113 1.00000
65 -5.9497 1.00000
66 -5.9415 1.00000
67 -5.8899 1.00000
68 -5.8631 1.00000
69 -5.8399 1.00000
70 -5.8022 1.00000
71 -5.7667 1.00000
72 -5.7401 1.00000
73 -5.6942 1.00000
74 -5.6870 1.00000
75 -5.6839 1.00000
76 -5.6423 1.00000
77 -5.6064 1.00000
78 -5.5984 1.00000
79 -5.4906 1.00000
80 -5.4868 1.00000
81 -5.3799 1.00000
82 -5.3762 1.00000
83 -5.3217 1.00000
84 -5.3174 1.00000
85 -5.2850 1.00000
86 -5.2686 1.00000
87 -5.2634 1.00000
88 -5.1658 1.00000
89 -5.1599 1.00000
90 -5.1474 1.00000
91 -5.1410 1.00000
92 -5.0971 1.00000
93 -5.0865 1.00000
94 -5.0736 1.00000
95 -5.0716 1.00000
96 -5.0572 1.00000
97 -4.9776 1.00000
98 -4.9706 1.00000
99 -4.9353 1.00000
100 -4.9111 1.00000
101 -4.9019 1.00000
102 -4.8693 1.00000
103 -4.8493 1.00000
104 -4.8266 1.00000
105 -4.8238 1.00000
106 -4.8108 1.00000
107 -4.7977 1.00000
108 -4.7436 1.00000
109 -4.6996 1.00000
110 -4.6963 1.00000
111 -4.6728 1.00000
112 -4.6630 1.00000
113 -4.6432 1.00000
114 -4.6253 1.00000
115 -4.5856 1.00000
116 -4.5740 1.00000
117 -4.5412 1.00000
118 -4.4497 1.00000
119 -4.4420 1.00000
120 -4.4365 1.00000
121 -4.4095 1.00000
122 -4.3974 1.00000
123 -4.3664 1.00000
124 -4.3237 1.00000
125 -4.3064 1.00000
126 -4.2419 1.00000
127 -4.2387 1.00000
128 -4.2311 1.00000
129 -4.2176 1.00000
130 -4.2092 1.00000
131 -4.1973 1.00000
132 -4.1377 1.00000
133 -4.1305 1.00000
134 -4.1264 1.00000
135 -4.1254 1.00000
136 -4.1071 1.00000
137 -4.0761 1.00000
138 -4.0710 1.00000
139 -4.0601 1.00000
140 -4.0445 1.00000
141 -4.0267 1.00000
142 -4.0060 1.00000
143 -3.9978 1.00000
144 -3.9623 1.00000
145 -3.9440 1.00000
146 -3.9355 1.00000
147 -3.8487 1.00000
148 -3.8383 1.00000
149 -3.8264 1.00000
150 -3.8231 1.00000
151 -3.8133 1.00000
152 -3.8113 1.00000
153 -3.7882 1.00000
154 -3.7483 1.00000
155 -3.7414 1.00000
156 -3.7183 1.00000
157 -3.7005 1.00000
158 -3.6955 1.00000
159 -3.6778 1.00000
160 -3.6703 1.00000
161 -3.6379 1.00000
162 -3.6317 1.00000
163 -3.6275 1.00000
164 -3.6153 1.00000
165 -3.6090 1.00000
166 -3.5989 1.00000
167 -3.5793 1.00000
168 -3.5721 1.00000
169 -3.5673 1.00000
170 -3.5169 1.00000
171 -3.5107 1.00000
172 -3.4890 1.00000
173 -3.4822 1.00000
174 -3.4746 1.00000
175 -3.4692 1.00000
176 -3.4457 1.00000
177 -3.4443 1.00000
178 -3.4286 1.00000
179 -3.4251 1.00000
180 -3.4190 1.00000
181 -3.3635 1.00000
182 -3.3517 1.00000
183 -3.3305 1.00000
184 -3.3167 1.00000
185 -3.3124 1.00000
186 -3.2980 1.00000
187 -3.2911 1.00000
188 -3.2853 1.00000
189 -3.2747 1.00000
190 -3.2679 1.00000
191 -3.2600 1.00000
192 -3.2477 1.00000
193 -3.2391 1.00000
194 -3.2317 1.00000
195 -3.2255 1.00000
196 -3.2136 1.00000
197 -3.1826 1.00000
198 -3.1756 1.00000
199 -3.1609 1.00000
200 -3.0728 1.00000
201 -3.0574 1.00000
202 -3.0510 1.00000
203 -2.9847 1.00000
204 -2.9719 1.00000
205 -2.9678 1.00000
206 -2.9579 1.00000
207 -2.9514 1.00000
208 -2.9246 1.00000
209 -2.8625 1.00000
210 -2.8452 1.00000
211 -2.8384 1.00000
212 -2.8322 1.00000
213 -2.8244 1.00000
214 -2.7172 1.00000
215 -2.6900 1.00000
216 -2.6792 1.00000
217 -2.6767 1.00000
218 -2.6679 1.00000
219 -2.6585 1.00000
220 -2.6277 1.00000
221 -2.5200 1.00000
222 -2.5112 1.00000
223 -2.5076 1.00000
224 -2.5014 1.00000
225 -2.4938 1.00000
226 -2.4897 1.00000
227 -2.4866 1.00000
228 -2.4847 1.00000
229 -2.4822 1.00000
230 -2.4796 1.00000
231 -2.4577 1.00000
232 -2.4450 1.00000
233 -2.4153 1.00000
234 -2.4030 1.00000
235 -2.3939 1.00000
236 -2.3845 1.00000
237 -2.3016 1.00000
238 -2.2967 1.00000
239 -2.2927 1.00000
240 -2.2910 1.00000
241 -2.2420 1.00000
242 -2.2223 1.00000
243 -2.2084 1.00000
244 -2.1557 1.00000
245 -2.1137 1.00000
246 -2.0963 1.00000
247 -2.0915 1.00000
248 -2.0464 1.00000
249 -2.0373 1.00000
250 -2.0157 1.00000
251 -2.0121 1.00000
252 -1.9191 1.00000
253 -1.9143 1.00000
254 -1.9120 1.00000
255 -1.8941 1.00000
256 -1.8347 1.00000
257 -1.8307 1.00000
258 -1.7646 1.00000
259 -1.7219 1.00000
260 -1.7101 1.00000
261 -1.7003 1.00000
262 -1.6968 1.00000
263 -1.6818 1.00000
264 -1.6741 1.00000
265 -1.6551 1.00000
266 -1.6380 1.00000
267 -1.5764 1.00000
268 -1.5411 1.00000
269 -1.5246 1.00000
270 -1.5194 1.00000
271 -1.5129 1.00000
272 -1.5048 1.00000
273 -1.4873 1.00000
274 -1.4536 1.00000
275 -1.4442 1.00000
276 -1.4328 1.00000
277 -1.4244 1.00000
278 -1.4190 1.00000
279 -1.4120 1.00000
280 -1.4044 1.00000
281 -1.3868 1.00000
282 -1.3801 1.00000
283 -1.3665 1.00000
284 -1.3487 1.00000
285 -1.3262 1.00000
286 -1.3074 1.00000
287 -1.3004 1.00000
288 -1.2596 1.00000
289 -1.2388 1.00000
290 -1.2292 1.00000
291 -1.2233 1.00000
292 -1.1681 1.00000
293 -1.1647 1.00000
294 -1.1585 1.00000
295 -1.1565 1.00000
296 -1.1313 1.00000
297 -1.1004 1.00000
298 -0.9996 1.00000
299 -0.9865 1.00000
300 -0.9602 1.00000
301 -0.9514 1.00000
302 -0.9369 1.00000
303 -0.9332 1.00000
304 -0.9147 1.00000
305 -0.8885 1.00000
306 -0.8639 1.00000
307 -0.8320 1.00000
308 -0.8249 1.00000
309 -0.8010 1.00000
310 -0.7608 1.00000
311 -0.7488 1.00000
312 -0.7475 1.00000
313 -0.7241 1.00000
314 -0.6983 1.00000
315 -0.6798 1.00000
316 -0.6743 1.00000
317 -0.6322 1.00000
318 -0.6280 1.00000
319 -0.6195 1.00000
320 -0.6163 1.00000
321 -0.5681 1.00000
322 -0.5624 1.00000
323 -0.5298 1.00000
324 -0.5232 1.00000
325 -0.5010 1.00000
326 -0.4968 1.00000
327 -0.4914 1.00000
328 -0.4892 1.00000
329 -0.4796 1.00001
330 -0.4496 1.00032
331 -0.4463 1.00045
332 -0.4423 1.00066
333 -0.4385 1.00095
334 -0.4188 1.00477
335 -0.4136 1.00688
336 -0.3668 1.03310
337 -0.3292 0.78277
338 -0.3061 0.41274
339 -0.2976 0.27759
340 -0.2848 0.11389
341 -0.2464 -0.03471
342 -0.2418 -0.03213
343 -0.2358 -0.02723
344 -0.2333 -0.02489
345 -0.2266 -0.01882
346 -0.2210 -0.01424
347 -0.2061 -0.00564
348 -0.2033 -0.00463
349 -0.0787 -0.00000
350 -0.0543 -0.00000
351 -0.0455 -0.00000
352 -0.0087 -0.00000
353 0.0007 -0.00000
354 0.0165 -0.00000
355 0.0241 -0.00000
356 0.0317 -0.00000
357 0.2326 -0.00000
358 0.3381 -0.00000
359 0.3541 -0.00000
360 0.3580 -0.00000
361 0.4651 -0.00000
362 0.5153 -0.00000
363 0.5253 -0.00000
364 0.5381 -0.00000
365 0.6390 -0.00000
366 1.1735 0.00000
367 1.2848 0.00000
368 1.2928 0.00000
369 1.3712 0.00000
370 1.4740 0.00000
371 1.5702 0.00000
372 1.6178 0.00000
373 1.6602 0.00000
374 1.6620 0.00000
375 1.7561 0.00000
376 1.8751 0.00000
377 1.9810 0.00000
378 1.9894 0.00000
379 2.1611 0.00000
380 2.1670 0.00000
381 2.4224 0.00000
382 2.6519 0.00000
383 2.6741 0.00000
384 2.6794 0.00000
385 2.7323 0.00000
386 2.8812 0.00000
387 2.9761 0.00000
388 3.2052 0.00000
389 3.2066 0.00000
390 3.2441 0.00000
391 3.2721 0.00000
392 3.6691 0.00000
393 3.7140 0.00000
394 3.8301 0.00000
395 3.8642 0.00000
396 3.9255 0.00000
397 3.9833 0.00000
398 4.0280 0.00000
399 4.1300 0.00000
400 4.1442 0.00000
401 4.5665 0.00000
402 4.9337 0.00000
403 4.9387 0.00000
404 5.0054 0.00000
405 5.1205 0.00000
406 5.1419 0.00000
407 5.1525 0.00000
408 5.2937 0.00000
409 5.3470 0.00000
410 5.3516 0.00000
411 5.4203 0.00000
412 5.4560 0.00000
413 5.6151 0.00000
414 5.6405 0.00000
415 5.7072 0.00000
416 5.7592 0.00000
417 5.8239 0.00000
418 5.8631 0.00000
419 5.8702 0.00000
420 5.8772 0.00000
421 5.8844 0.00000
422 5.9033 0.00000
423 5.9385 0.00000
424 5.9988 0.00000
425 6.0263 0.00000
426 6.1143 0.00000
427 6.2403 0.00000
428 6.3241 0.00000
429 6.3840 0.00000
430 6.4312 0.00000
431 6.5065 0.00000
432 6.5329 0.00000
433 6.6311 0.00000
434 6.6527 0.00000
435 6.6689 0.00000
436 6.6871 0.00000
437 6.7152 0.00000
438 6.7392 0.00000
439 6.7860 0.00000
440 6.8103 0.00000
441 6.8512 0.00000
442 6.9045 0.00000
443 7.0732 0.00000
444 7.1234 0.00000
445 7.2180 0.00000
446 7.2503 0.00000
447 7.3864 0.00000
448 8.4617 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.2627 1.00000
2 -22.6099 1.00000
3 -21.6588 1.00000
4 -20.5172 1.00000
5 -10.3511 1.00000
6 -10.1359 1.00000
7 -9.6943 1.00000
8 -9.6672 1.00000
9 -9.0144 1.00000
10 -8.4041 1.00000
11 -8.4021 1.00000
12 -8.3469 1.00000
13 -7.8089 1.00000
14 -7.6896 1.00000
15 -7.5141 1.00000
16 -7.5103 1.00000
17 -7.3867 1.00000
18 -7.2213 1.00000
19 -7.2068 1.00000
20 -7.1787 1.00000
21 -7.1767 1.00000
22 -7.1744 1.00000
23 -7.0250 1.00000
24 -6.9921 1.00000
25 -6.9455 1.00000
26 -6.9210 1.00000
27 -6.8356 1.00000
28 -6.8342 1.00000
29 -6.7955 1.00000
30 -6.7699 1.00000
31 -6.7611 1.00000
32 -6.6754 1.00000
33 -6.6657 1.00000
34 -6.6288 1.00000
35 -6.5530 1.00000
36 -6.5513 1.00000
37 -6.5389 1.00000
38 -6.4435 1.00000
39 -6.4362 1.00000
40 -6.4334 1.00000
41 -6.4139 1.00000
42 -6.4107 1.00000
43 -6.3111 1.00000
44 -6.3070 1.00000
45 -6.2874 1.00000
46 -6.2557 1.00000
47 -6.2202 1.00000
48 -6.1902 1.00000
49 -6.1834 1.00000
50 -6.1228 1.00000
51 -6.1177 1.00000
52 -6.1006 1.00000
53 -6.0960 1.00000
54 -6.0847 1.00000
55 -6.0836 1.00000
56 -6.0715 1.00000
57 -6.0529 1.00000
58 -6.0452 1.00000
59 -6.0320 1.00000
60 -6.0296 1.00000
61 -6.0250 1.00000
62 -6.0199 1.00000
63 -6.0177 1.00000
64 -6.0155 1.00000
65 -5.9466 1.00000
66 -5.9440 1.00000
67 -5.8861 1.00000
68 -5.8620 1.00000
69 -5.8411 1.00000
70 -5.8054 1.00000
71 -5.7674 1.00000
72 -5.7375 1.00000
73 -5.6925 1.00000
74 -5.6875 1.00000
75 -5.6838 1.00000
76 -5.6411 1.00000
77 -5.6080 1.00000
78 -5.6001 1.00000
79 -5.4870 1.00000
80 -5.4851 1.00000
81 -5.3798 1.00000
82 -5.3745 1.00000
83 -5.3345 1.00000
84 -5.3213 1.00000
85 -5.2869 1.00000
86 -5.2694 1.00000
87 -5.2552 1.00000
88 -5.1727 1.00000
89 -5.1593 1.00000
90 -5.1499 1.00000
91 -5.1455 1.00000
92 -5.1015 1.00000
93 -5.0892 1.00000
94 -5.0785 1.00000
95 -5.0700 1.00000
96 -5.0346 1.00000
97 -4.9930 1.00000
98 -4.9748 1.00000
99 -4.9382 1.00000
100 -4.9127 1.00000
101 -4.8684 1.00000
102 -4.8607 1.00000
103 -4.8510 1.00000
104 -4.8257 1.00000
105 -4.8206 1.00000
106 -4.8064 1.00000
107 -4.7985 1.00000
108 -4.7651 1.00000
109 -4.7026 1.00000
110 -4.6937 1.00000
111 -4.6741 1.00000
112 -4.6721 1.00000
113 -4.6432 1.00000
114 -4.6238 1.00000
115 -4.5856 1.00000
116 -4.5700 1.00000
117 -4.5336 1.00000
118 -4.4576 1.00000
119 -4.4451 1.00000
120 -4.4417 1.00000
121 -4.4050 1.00000
122 -4.3937 1.00000
123 -4.3721 1.00000
124 -4.3188 1.00000
125 -4.2962 1.00000
126 -4.2428 1.00000
127 -4.2357 1.00000
128 -4.2286 1.00000
129 -4.2204 1.00000
130 -4.2101 1.00000
131 -4.1935 1.00000
132 -4.1318 1.00000
133 -4.1302 1.00000
134 -4.1219 1.00000
135 -4.1187 1.00000
136 -4.1134 1.00000
137 -4.0727 1.00000
138 -4.0671 1.00000
139 -4.0601 1.00000
140 -4.0476 1.00000
141 -4.0326 1.00000
142 -4.0107 1.00000
143 -4.0044 1.00000
144 -3.9710 1.00000
145 -3.9521 1.00000
146 -3.9323 1.00000
147 -3.8484 1.00000
148 -3.8344 1.00000
149 -3.8276 1.00000
150 -3.8209 1.00000
151 -3.8124 1.00000
152 -3.8100 1.00000
153 -3.7884 1.00000
154 -3.7404 1.00000
155 -3.7391 1.00000
156 -3.7188 1.00000
157 -3.7049 1.00000
158 -3.7004 1.00000
159 -3.6771 1.00000
160 -3.6681 1.00000
161 -3.6426 1.00000
162 -3.6341 1.00000
163 -3.6295 1.00000
164 -3.6187 1.00000
165 -3.6112 1.00000
166 -3.6026 1.00000
167 -3.5876 1.00000
168 -3.5770 1.00000
169 -3.5670 1.00000
170 -3.5210 1.00000
171 -3.5148 1.00000
172 -3.4927 1.00000
173 -3.4837 1.00000
174 -3.4741 1.00000
175 -3.4674 1.00000
176 -3.4513 1.00000
177 -3.4462 1.00000
178 -3.4311 1.00000
179 -3.4269 1.00000
180 -3.4189 1.00000
181 -3.3633 1.00000
182 -3.3547 1.00000
183 -3.3319 1.00000
184 -3.3122 1.00000
185 -3.3082 1.00000
186 -3.2974 1.00000
187 -3.2904 1.00000
188 -3.2783 1.00000
189 -3.2726 1.00000
190 -3.2692 1.00000
191 -3.2493 1.00000
192 -3.2428 1.00000
193 -3.2352 1.00000
194 -3.2316 1.00000
195 -3.2203 1.00000
196 -3.2108 1.00000
197 -3.1870 1.00000
198 -3.1764 1.00000
199 -3.1606 1.00000
200 -3.0637 1.00000
201 -3.0610 1.00000
202 -3.0462 1.00000
203 -2.9834 1.00000
204 -2.9751 1.00000
205 -2.9689 1.00000
206 -2.9549 1.00000
207 -2.9477 1.00000
208 -2.9341 1.00000
209 -2.8646 1.00000
210 -2.8465 1.00000
211 -2.8441 1.00000
212 -2.8366 1.00000
213 -2.8214 1.00000
214 -2.7154 1.00000
215 -2.6873 1.00000
216 -2.6833 1.00000
217 -2.6765 1.00000
218 -2.6700 1.00000
219 -2.6642 1.00000
220 -2.6163 1.00000
221 -2.5265 1.00000
222 -2.5124 1.00000
223 -2.5017 1.00000
224 -2.5005 1.00000
225 -2.4932 1.00000
226 -2.4893 1.00000
227 -2.4865 1.00000
228 -2.4842 1.00000
229 -2.4806 1.00000
230 -2.4782 1.00000
231 -2.4544 1.00000
232 -2.4457 1.00000
233 -2.4112 1.00000
234 -2.4017 1.00000
235 -2.3923 1.00000
236 -2.3826 1.00000
237 -2.3058 1.00000
238 -2.2994 1.00000
239 -2.2927 1.00000
240 -2.2890 1.00000
241 -2.2426 1.00000
242 -2.2176 1.00000
243 -2.2099 1.00000
244 -2.1570 1.00000
245 -2.1155 1.00000
246 -2.0966 1.00000
247 -2.0886 1.00000
248 -2.0381 1.00000
249 -2.0354 1.00000
250 -2.0229 1.00000
251 -2.0108 1.00000
252 -1.9197 1.00000
253 -1.9172 1.00000
254 -1.9076 1.00000
255 -1.8946 1.00000
256 -1.8341 1.00000
257 -1.8283 1.00000
258 -1.7585 1.00000
259 -1.7239 1.00000
260 -1.7148 1.00000
261 -1.7082 1.00000
262 -1.6924 1.00000
263 -1.6862 1.00000
264 -1.6726 1.00000
265 -1.6624 1.00000
266 -1.6381 1.00000
267 -1.5698 1.00000
268 -1.5340 1.00000
269 -1.5294 1.00000
270 -1.5160 1.00000
271 -1.5128 1.00000
272 -1.5092 1.00000
273 -1.4975 1.00000
274 -1.4502 1.00000
275 -1.4461 1.00000
276 -1.4302 1.00000
277 -1.4205 1.00000
278 -1.4145 1.00000
279 -1.4123 1.00000
280 -1.4042 1.00000
281 -1.3864 1.00000
282 -1.3809 1.00000
283 -1.3657 1.00000
284 -1.3470 1.00000
285 -1.3243 1.00000
286 -1.3095 1.00000
287 -1.3002 1.00000
288 -1.2619 1.00000
289 -1.2436 1.00000
290 -1.2279 1.00000
291 -1.2256 1.00000
292 -1.1668 1.00000
293 -1.1637 1.00000
294 -1.1582 1.00000
295 -1.1545 1.00000
296 -1.1313 1.00000
297 -1.0997 1.00000
298 -0.9989 1.00000
299 -0.9873 1.00000
300 -0.9682 1.00000
301 -0.9500 1.00000
302 -0.9366 1.00000
303 -0.9335 1.00000
304 -0.9063 1.00000
305 -0.8877 1.00000
306 -0.8667 1.00000
307 -0.8326 1.00000
308 -0.8222 1.00000
309 -0.8009 1.00000
310 -0.7605 1.00000
311 -0.7481 1.00000
312 -0.7472 1.00000
313 -0.7252 1.00000
314 -0.6992 1.00000
315 -0.6799 1.00000
316 -0.6772 1.00000
317 -0.6300 1.00000
318 -0.6265 1.00000
319 -0.6225 1.00000
320 -0.6178 1.00000
321 -0.5683 1.00000
322 -0.5630 1.00000
323 -0.5309 1.00000
324 -0.5217 1.00000
325 -0.5057 1.00000
326 -0.4981 1.00000
327 -0.4937 1.00000
328 -0.4883 1.00000
329 -0.4776 1.00001
330 -0.4493 1.00034
331 -0.4446 1.00054
332 -0.4405 1.00079
333 -0.4385 1.00094
334 -0.4179 1.00511
335 -0.4135 1.00691
336 -0.3689 1.03454
337 -0.3253 0.72651
338 -0.3038 0.37445
339 -0.2925 0.20589
340 -0.2870 0.13813
341 -0.2447 -0.03391
342 -0.2374 -0.02864
343 -0.2341 -0.02567
344 -0.2314 -0.02314
345 -0.2240 -0.01663
346 -0.2174 -0.01160
347 -0.2060 -0.00558
348 -0.2027 -0.00441
349 -0.0753 -0.00000
350 -0.0544 -0.00000
351 -0.0387 -0.00000
352 -0.0160 -0.00000
353 -0.0024 -0.00000
354 0.0119 -0.00000
355 0.0238 -0.00000
356 0.0265 -0.00000
357 0.2310 -0.00000
358 0.3432 -0.00000
359 0.3550 -0.00000
360 0.3577 -0.00000
361 0.4606 -0.00000
362 0.5101 -0.00000
363 0.5259 -0.00000
364 0.5365 -0.00000
365 0.6379 -0.00000
366 1.1753 0.00000
367 1.2893 0.00000
368 1.2926 0.00000
369 1.3619 0.00000
370 1.4711 0.00000
371 1.5670 0.00000
372 1.6261 0.00000
373 1.6593 0.00000
374 1.6617 0.00000
375 1.7541 0.00000
376 1.8812 0.00000
377 1.9796 0.00000
378 1.9852 0.00000
379 2.1591 0.00000
380 2.1660 0.00000
381 2.4213 0.00000
382 2.6544 0.00000
383 2.6678 0.00000
384 2.6954 0.00000
385 2.7191 0.00000
386 2.8595 0.00000
387 3.0010 0.00000
388 3.2056 0.00000
389 3.2083 0.00000
390 3.2402 0.00000
391 3.2711 0.00000
392 3.6690 0.00000
393 3.7288 0.00000
394 3.8012 0.00000
395 3.8508 0.00000
396 3.9476 0.00000
397 3.9821 0.00000
398 4.0108 0.00000
399 4.1243 0.00000
400 4.1581 0.00000
401 4.5895 0.00000
402 4.9248 0.00000
403 4.9413 0.00000
404 4.9948 0.00000
405 5.1148 0.00000
406 5.1572 0.00000
407 5.1981 0.00000
408 5.2869 0.00000
409 5.3382 0.00000
410 5.3704 0.00000
411 5.3876 0.00000
412 5.4555 0.00000
413 5.6135 0.00000
414 5.6534 0.00000
415 5.6996 0.00000
416 5.7337 0.00000
417 5.8098 0.00000
418 5.8555 0.00000
419 5.8688 0.00000
420 5.8781 0.00000
421 5.8841 0.00000
422 5.8966 0.00000
423 5.9199 0.00000
424 5.9901 0.00000
425 6.0104 0.00000
426 6.1100 0.00000
427 6.2238 0.00000
428 6.3350 0.00000
429 6.4003 0.00000
430 6.4313 0.00000
431 6.5350 0.00000
432 6.5709 0.00000
433 6.6178 0.00000
434 6.6403 0.00000
435 6.6689 0.00000
436 6.6863 0.00000
437 6.6909 0.00000
438 6.7568 0.00000
439 6.7927 0.00000
440 6.8134 0.00000
441 6.8435 0.00000
442 6.9381 0.00000
443 7.0165 0.00000
444 7.1559 0.00000
445 7.2139 0.00000
446 7.2686 0.00000
447 7.3388 0.00000
448 7.4276 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2627 1.00000
2 -22.6100 1.00000
3 -21.6588 1.00000
4 -20.5172 1.00000
5 -10.3510 1.00000
6 -10.1360 1.00000
7 -9.6687 1.00000
8 -9.2336 1.00000
9 -9.2309 1.00000
10 -9.2213 1.00000
11 -7.9447 1.00000
12 -7.8978 1.00000
13 -7.8928 1.00000
14 -7.7544 1.00000
15 -7.5381 1.00000
16 -7.5292 1.00000
17 -7.5230 1.00000
18 -7.1073 1.00000
19 -7.0611 1.00000
20 -7.0573 1.00000
21 -7.0533 1.00000
22 -7.0476 1.00000
23 -7.0401 1.00000
24 -6.9524 1.00000
25 -6.7752 1.00000
26 -6.7731 1.00000
27 -6.7657 1.00000
28 -6.7572 1.00000
29 -6.7500 1.00000
30 -6.7327 1.00000
31 -6.6973 1.00000
32 -6.6920 1.00000
33 -6.6904 1.00000
34 -6.6876 1.00000
35 -6.6854 1.00000
36 -6.6790 1.00000
37 -6.5593 1.00000
38 -6.5548 1.00000
39 -6.5495 1.00000
40 -6.5442 1.00000
41 -6.5375 1.00000
42 -6.5330 1.00000
43 -6.4949 1.00000
44 -6.4916 1.00000
45 -6.4829 1.00000
46 -6.2629 1.00000
47 -6.2515 1.00000
48 -6.2462 1.00000
49 -6.2439 1.00000
50 -6.2374 1.00000
51 -6.2307 1.00000
52 -6.2101 1.00000
53 -6.1207 1.00000
54 -6.1171 1.00000
55 -6.1113 1.00000
56 -6.0891 1.00000
57 -6.0601 1.00000
58 -6.0583 1.00000
59 -6.0560 1.00000
60 -6.0546 1.00000
61 -6.0531 1.00000
62 -6.0389 1.00000
63 -5.8551 1.00000
64 -5.7773 1.00000
65 -5.7637 1.00000
66 -5.7550 1.00000
67 -5.7501 1.00000
68 -5.7475 1.00000
69 -5.7465 1.00000
70 -5.7417 1.00000
71 -5.7390 1.00000
72 -5.7162 1.00000
73 -5.7019 1.00000
74 -5.6978 1.00000
75 -5.6657 1.00000
76 -5.6239 1.00000
77 -5.6217 1.00000
78 -5.6171 1.00000
79 -5.5921 1.00000
80 -5.5893 1.00000
81 -5.5827 1.00000
82 -5.4911 1.00000
83 -5.4881 1.00000
84 -5.4688 1.00000
85 -5.2795 1.00000
86 -5.2668 1.00000
87 -5.2603 1.00000
88 -5.1884 1.00000
89 -5.1438 1.00000
90 -5.1416 1.00000
91 -5.1383 1.00000
92 -5.1361 1.00000
93 -5.1346 1.00000
94 -5.1308 1.00000
95 -5.1232 1.00000
96 -5.1149 1.00000
97 -5.1075 1.00000
98 -5.0744 1.00000
99 -4.9882 1.00000
100 -4.9804 1.00000
101 -4.9782 1.00000
102 -4.8954 1.00000
103 -4.8740 1.00000
104 -4.7954 1.00000
105 -4.7895 1.00000
106 -4.7861 1.00000
107 -4.7723 1.00000
108 -4.7637 1.00000
109 -4.7573 1.00000
110 -4.7197 1.00000
111 -4.6254 1.00000
112 -4.6230 1.00000
113 -4.6058 1.00000
114 -4.5075 1.00000
115 -4.5020 1.00000
116 -4.4834 1.00000
117 -4.4193 1.00000
118 -4.4065 1.00000
119 -4.4034 1.00000
120 -4.4005 1.00000
121 -4.3977 1.00000
122 -4.3943 1.00000
123 -4.3915 1.00000
124 -4.3884 1.00000
125 -4.3859 1.00000
126 -4.3809 1.00000
127 -4.3794 1.00000
128 -4.3757 1.00000
129 -4.3190 1.00000
130 -4.1219 1.00000
131 -4.0969 1.00000
132 -4.0918 1.00000
133 -4.0759 1.00000
134 -4.0743 1.00000
135 -4.0678 1.00000
136 -4.0609 1.00000
137 -4.0573 1.00000
138 -4.0399 1.00000
139 -4.0257 1.00000
140 -4.0021 1.00000
141 -3.9272 1.00000
142 -3.9232 1.00000
143 -3.9141 1.00000
144 -3.9112 1.00000
145 -3.9044 1.00000
146 -3.9023 1.00000
147 -3.8340 1.00000
148 -3.8291 1.00000
149 -3.8271 1.00000
150 -3.8240 1.00000
151 -3.8230 1.00000
152 -3.8219 1.00000
153 -3.8119 1.00000
154 -3.7988 1.00000
155 -3.7924 1.00000
156 -3.7599 1.00000
157 -3.7500 1.00000
158 -3.7448 1.00000
159 -3.7433 1.00000
160 -3.7281 1.00000
161 -3.7219 1.00000
162 -3.6827 1.00000
163 -3.6713 1.00000
164 -3.6601 1.00000
165 -3.6016 1.00000
166 -3.5988 1.00000
167 -3.5611 1.00000
168 -3.5406 1.00000
169 -3.5368 1.00000
170 -3.5328 1.00000
171 -3.5316 1.00000
172 -3.5257 1.00000
173 -3.5222 1.00000
174 -3.5194 1.00000
175 -3.5153 1.00000
176 -3.5084 1.00000
177 -3.4958 1.00000
178 -3.4927 1.00000
179 -3.4782 1.00000
180 -3.4385 1.00000
181 -3.4358 1.00000
182 -3.4331 1.00000
183 -3.3877 1.00000
184 -3.3820 1.00000
185 -3.3700 1.00000
186 -3.3576 1.00000
187 -3.3549 1.00000
188 -3.3408 1.00000
189 -3.3002 1.00000
190 -3.2935 1.00000
191 -3.2309 1.00000
192 -3.2271 1.00000
193 -3.2012 1.00000
194 -3.1971 1.00000
195 -3.1887 1.00000
196 -3.1776 1.00000
197 -3.1008 1.00000
198 -3.0964 1.00000
199 -3.0942 1.00000
200 -3.0880 1.00000
201 -3.0814 1.00000
202 -3.0622 1.00000
203 -3.0273 1.00000
204 -3.0157 1.00000
205 -2.9904 1.00000
206 -2.9439 1.00000
207 -2.9249 1.00000
208 -2.9208 1.00000
209 -2.8274 1.00000
210 -2.7983 1.00000
211 -2.7934 1.00000
212 -2.7150 1.00000
213 -2.5467 1.00000
214 -2.5367 1.00000
215 -2.5233 1.00000
216 -2.4795 1.00000
217 -2.4726 1.00000
218 -2.4705 1.00000
219 -2.4638 1.00000
220 -2.4597 1.00000
221 -2.4547 1.00000
222 -2.4259 1.00000
223 -2.4194 1.00000
224 -2.4097 1.00000
225 -2.3701 1.00000
226 -2.3606 1.00000
227 -2.3509 1.00000
228 -2.3331 1.00000
229 -2.3243 1.00000
230 -2.3164 1.00000
231 -2.3073 1.00000
232 -2.3034 1.00000
233 -2.2959 1.00000
234 -2.2844 1.00000
235 -2.2755 1.00000
236 -2.2629 1.00000
237 -2.2582 1.00000
238 -2.1903 1.00000
239 -2.1837 1.00000
240 -2.1756 1.00000
241 -2.1670 1.00000
242 -2.1660 1.00000
243 -2.1628 1.00000
244 -2.1523 1.00000
245 -2.1380 1.00000
246 -2.0972 1.00000
247 -2.0408 1.00000
248 -2.0381 1.00000
249 -2.0293 1.00000
250 -2.0243 1.00000
251 -2.0215 1.00000
252 -2.0106 1.00000
253 -1.9981 1.00000
254 -1.9761 1.00000
255 -1.9707 1.00000
256 -1.9544 1.00000
257 -1.9507 1.00000
258 -1.9292 1.00000
259 -1.9245 1.00000
260 -1.9193 1.00000
261 -1.7218 1.00000
262 -1.6912 1.00000
263 -1.6732 1.00000
264 -1.5805 1.00000
265 -1.5768 1.00000
266 -1.5715 1.00000
267 -1.5478 1.00000
268 -1.5284 1.00000
269 -1.5204 1.00000
270 -1.5159 1.00000
271 -1.5126 1.00000
272 -1.4899 1.00000
273 -1.4824 1.00000
274 -1.4219 1.00000
275 -1.4134 1.00000
276 -1.3984 1.00000
277 -1.3152 1.00000
278 -1.3053 1.00000
279 -1.2985 1.00000
280 -1.2942 1.00000
281 -1.2894 1.00000
282 -1.2844 1.00000
283 -1.2812 1.00000
284 -1.2750 1.00000
285 -1.2474 1.00000
286 -1.1971 1.00000
287 -1.1758 1.00000
288 -1.1638 1.00000
289 -1.1535 1.00000
290 -1.1487 1.00000
291 -1.1420 1.00000
292 -1.1326 1.00000
293 -1.1228 1.00000
294 -1.1205 1.00000
295 -1.1185 1.00000
296 -1.1139 1.00000
297 -1.0973 1.00000
298 -1.0888 1.00000
299 -1.0869 1.00000
300 -1.0802 1.00000
301 -1.0400 1.00000
302 -1.0279 1.00000
303 -0.9964 1.00000
304 -0.9216 1.00000
305 -0.8561 1.00000
306 -0.8472 1.00000
307 -0.8375 1.00000
308 -0.8255 1.00000
309 -0.8215 1.00000
310 -0.7742 1.00000
311 -0.7360 1.00000
312 -0.7286 1.00000
313 -0.7198 1.00000
314 -0.6589 1.00000
315 -0.6475 1.00000
316 -0.6450 1.00000
317 -0.6409 1.00000
318 -0.6365 1.00000
319 -0.6181 1.00000
320 -0.6160 1.00000
321 -0.6075 1.00000
322 -0.5906 1.00000
323 -0.5550 1.00000
324 -0.5471 1.00000
325 -0.5428 1.00000
326 -0.5389 1.00000
327 -0.5319 1.00000
328 -0.5237 1.00000
329 -0.5162 1.00000
330 -0.5105 1.00000
331 -0.4993 1.00000
332 -0.4951 1.00000
333 -0.4926 1.00000
334 -0.4887 1.00000
335 -0.4854 1.00000
336 -0.4768 1.00001
337 -0.4731 1.00002
338 -0.4700 1.00003
339 -0.4676 1.00005
340 -0.4445 1.00054
341 -0.4365 1.00113
342 -0.4307 1.00188
343 -0.3215 0.66828
344 -0.2079 -0.00639
345 -0.2006 -0.00377
346 -0.1984 -0.00320
347 -0.1917 -0.00185
348 -0.1883 -0.00138
349 -0.1698 -0.00023
350 -0.1452 -0.00001
351 -0.1442 -0.00001
352 -0.1079 -0.00000
353 0.1218 -0.00000
354 0.1245 -0.00000
355 0.1391 -0.00000
356 0.1429 -0.00000
357 0.1438 -0.00000
358 0.1504 -0.00000
359 0.3459 -0.00000
360 0.3557 -0.00000
361 0.3647 -0.00000
362 0.3685 -0.00000
363 0.3724 -0.00000
364 0.3736 -0.00000
365 0.4826 -0.00000
366 0.5005 -0.00000
367 0.5701 -0.00000
368 0.8891 -0.00000
369 0.9070 -0.00000
370 1.0152 -0.00000
371 1.3985 0.00000
372 1.4098 0.00000
373 1.4190 0.00000
374 1.4303 0.00000
375 1.4338 0.00000
376 1.5847 0.00000
377 2.3028 0.00000
378 2.4550 0.00000
379 2.4862 0.00000
380 2.5226 0.00000
381 2.5847 0.00000
382 2.6339 0.00000
383 2.7540 0.00000
384 2.9759 0.00000
385 2.9797 0.00000
386 2.9819 0.00000
387 3.4451 0.00000
388 3.4498 0.00000
389 3.4578 0.00000
390 3.6705 0.00000
391 3.6821 0.00000
392 3.7009 0.00000
393 3.7220 0.00000
394 3.7293 0.00000
395 3.8637 0.00000
396 3.9107 0.00000
397 3.9200 0.00000
398 3.9316 0.00000
399 4.3214 0.00000
400 4.3301 0.00000
401 4.3408 0.00000
402 4.5737 0.00000
403 4.6066 0.00000
404 4.6273 0.00000
405 4.6459 0.00000
406 4.8522 0.00000
407 5.0540 0.00000
408 5.1947 0.00000
409 5.2861 0.00000
410 5.3283 0.00000
411 5.4151 0.00000
412 5.5824 0.00000
413 5.6899 0.00000
414 5.7083 0.00000
415 5.7228 0.00000
416 5.7496 0.00000
417 5.7980 0.00000
418 5.8442 0.00000
419 5.8937 0.00000
420 5.9204 0.00000
421 5.9676 0.00000
422 6.0920 0.00000
423 6.1538 0.00000
424 6.2232 0.00000
425 6.2981 0.00000
426 6.3312 0.00000
427 6.3614 0.00000
428 6.4091 0.00000
429 6.4526 0.00000
430 6.4773 0.00000
431 6.4957 0.00000
432 6.5148 0.00000
433 6.5247 0.00000
434 6.5418 0.00000
435 6.5711 0.00000
436 6.6464 0.00000
437 6.7176 0.00000
438 6.7522 0.00000
439 6.8598 0.00000
440 6.8819 0.00000
441 6.9280 0.00000
442 7.0766 0.00000
443 7.4948 0.00000
444 7.5592 0.00000
445 7.7425 0.00000
446 7.8159 0.00000
447 7.9975 0.00000
448 9.2584 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
-6.740 0.000 -0.001 -0.012 0.000 -6.835 0.000 -0.001
0.000 -6.626 -0.000 0.001 -0.012 0.000 -6.725 -0.000
-0.001 -0.000 -6.617 0.000 0.001 -0.001 -0.000 -6.716
-0.012 0.001 0.000 -6.628 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.740 0.000 -0.012 0.001
-6.835 0.000 -0.001 -0.012 0.000 -6.915 0.000 -0.001
0.000 -6.725 -0.000 0.001 -0.012 0.000 -6.807 -0.000
-0.001 -0.000 -6.716 0.000 0.001 -0.001 -0.000 -6.799
-0.012 0.001 0.000 -6.726 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.835 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
-6.740 0.000 -0.001 -0.012 0.000 -6.835 0.000 -0.001
0.000 -6.626 -0.000 0.001 -0.012 0.000 -6.725 -0.000
-0.001 -0.000 -6.617 0.000 0.001 -0.001 -0.000 -6.716
-0.012 0.001 0.000 -6.628 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.740 0.000 -0.012 0.001
-6.835 0.000 -0.001 -0.012 0.000 -6.915 0.000 -0.001
0.000 -6.725 -0.000 0.001 -0.012 0.000 -6.807 -0.000
-0.001 -0.000 -6.716 0.000 0.001 -0.001 -0.000 -6.799
-0.012 0.001 0.000 -6.726 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.835 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
3.215 0.005 -0.005 -0.248 0.003 -2.174 -0.004 0.003 0.056 -0.002 0.001 -0.001 0.000 0.000 -0.052 -0.000
0.005 4.055 -0.003 0.010 -0.246 -0.004 -2.277 0.002 -0.007 0.063 -0.001 0.000 -0.281 0.001 0.000 0.017
-0.005 -0.003 4.447 -0.003 0.004 0.003 0.002 -2.862 0.002 -0.003 0.829 -0.134 -0.000 -0.348 0.001 -0.000
-0.248 0.010 -0.003 4.036 0.007 0.065 -0.007 0.002 -2.264 -0.005 -0.000 -0.001 0.000 0.000 -0.281 0.000
0.003 -0.246 0.004 0.007 3.216 -0.002 0.054 -0.003 -0.005 -2.176 -0.001 0.001 -0.052 -0.001 0.000 0.003
-2.174 -0.004 0.003 0.065 -0.002 2.769 0.003 -0.002 0.074 0.002 -0.000 -0.000 -0.000 -0.000 0.052 -0.000
-0.004 -2.277 0.002 -0.007 0.054 0.003 2.324 -0.001 0.005 0.075 0.000 -0.000 0.267 -0.001 -0.000 -0.018
0.003 0.002 -2.862 0.002 -0.003 -0.002 -0.001 3.057 -0.001 0.002 -0.715 0.092 0.000 0.400 -0.000 -0.000
0.056 -0.007 0.002 -2.264 -0.005 0.074 0.005 -0.001 2.315 0.003 0.001 0.000 -0.000 -0.000 0.267 -0.000
-0.002 0.063 -0.003 -0.005 -2.176 0.002 0.075 0.002 0.003 2.770 0.000 0.000 0.052 0.000 -0.000 -0.003
0.001 -0.001 0.829 -0.000 -0.001 -0.000 0.000 -0.715 0.001 0.000 2.342 -0.479 -0.000 0.198 0.000 -0.000
-0.001 0.000 -0.134 -0.001 0.001 -0.000 -0.000 0.092 0.000 0.000 -0.479 0.121 -0.000 -0.071 0.000 0.000
0.000 -0.281 -0.000 0.000 -0.052 -0.000 0.267 0.000 -0.000 0.052 -0.000 -0.000 0.282 0.000 0.000 -0.015
0.000 0.001 -0.348 0.000 -0.001 -0.000 -0.001 0.400 -0.000 0.000 0.198 -0.071 0.000 0.159 -0.000 -0.000
-0.052 0.000 0.001 -0.281 0.000 0.052 -0.000 -0.000 0.267 -0.000 0.000 0.000 0.000 -0.000 0.282 0.000
-0.000 0.017 -0.000 0.000 0.003 -0.000 -0.018 -0.000 -0.000 -0.003 -0.000 0.000 -0.015 -0.000 0.000 0.001
-0.000 -0.000 0.009 -0.000 0.000 0.000 0.000 -0.021 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 -0.018 -0.000 -0.000 -0.000 0.000 0.000 -0.015 -0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67252
E6 (eV) : -19.9045
E8 (eV) : -17.7680
% 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 385570.17229384798.03051************ -212.50566 354.27019 157.72486
Hartree395713.29646395111.63677************ -78.88259 229.87049 188.45209
E(xc) -2991.79441 -2992.55727 -3011.15317 -0.52081 0.45097 -0.18210
Local ************************799213.76635 262.34479 -575.56232 -357.48783
n-local 311.59144 311.20006 249.17729 -0.78855 0.97905 -1.02468
augment 3336.24450 3337.48433 3449.07762 1.35695 -0.90221 0.66224
Kinetic 9859.15530 9865.87310 10171.00932 28.25980 -7.99816 12.27744
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64224 -39.57766 -26.56834 -0.00055 -0.01923 -0.03440
-------------------------------------------------------------------------------------
Total -63.04220 -61.22368 9.21820 -0.73662 1.08876 0.38761
in kB -32.65945 -31.71735 4.77555 -0.38161 0.56404 0.20081
external pressure = -19.87 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
-----------------------------------------------------------------------------------------------
-.388E+00 -.142E+00 0.287E+04 0.393E+00 0.145E+00 -.287E+04 -.117E-01 0.355E-02 -.116E+01 -.546E-03 0.159E-03 0.296E-02
-.111E+00 -.100E+00 0.287E+04 0.108E+00 0.110E+00 -.287E+04 0.977E-03 -.127E-01 -.115E+01 -.584E-04 -.492E-03 0.290E-02
-.478E+00 -.540E+00 0.287E+04 0.472E+00 0.540E+00 -.287E+04 0.107E-01 0.684E-02 -.116E+01 0.135E-03 0.498E-05 0.297E-02
-.177E+00 -.490E+00 0.287E+04 0.174E+00 0.497E+00 -.287E+04 0.510E-03 -.200E-02 -.121E+01 0.333E-03 -.474E-03 0.273E-02
-.303E+00 -.185E-01 0.287E+04 0.300E+00 -.202E-02 -.287E+04 -.776E-02 0.168E-01 -.117E+01 -.268E-03 0.218E-03 0.277E-02
-.728E+00 -.124E+00 0.287E+04 0.668E+00 0.998E-01 -.287E+04 0.368E-01 0.167E-01 -.121E+01 -.117E-03 0.221E-04 0.265E-02
-.784E+00 -.657E-01 0.287E+04 0.780E+00 0.637E-01 -.287E+04 0.218E-02 -.141E-04 -.121E+01 -.321E-03 0.466E-03 0.285E-02
0.108E+00 -.109E+00 0.287E+04 -.127E+00 0.126E+00 -.287E+04 0.810E-02 -.178E-01 -.118E+01 0.163E-03 -.293E-03 0.273E-02
0.113E+00 0.222E+00 0.287E+04 -.115E+00 -.173E+00 -.287E+04 -.673E-03 -.250E-01 -.121E+01 0.778E-04 -.629E-04 0.273E-02
0.396E+00 0.222E+00 0.287E+04 -.384E+00 -.194E+00 -.287E+04 -.169E-01 -.117E-01 -.119E+01 -.126E-03 0.733E-04 0.284E-02
0.167E+00 0.377E+00 0.287E+04 -.165E+00 -.371E+00 -.287E+04 -.912E-03 -.167E-02 -.122E+01 -.352E-03 -.841E-04 0.288E-02
0.461E+00 -.217E+00 0.287E+04 -.480E+00 0.232E+00 -.287E+04 0.198E-01 -.690E-03 -.119E+01 0.536E-03 -.800E-04 0.287E-02
0.122E-01 0.423E+00 0.287E+04 0.282E-01 -.442E+00 -.287E+04 -.221E-01 0.112E-01 -.120E+01 -.134E-03 0.242E-03 0.280E-02
0.277E+00 0.909E-01 0.287E+04 -.275E+00 -.108E+00 -.287E+04 0.883E-02 0.160E-01 -.118E+01 0.251E-03 0.325E-03 0.292E-02
0.593E+00 0.406E+00 0.287E+04 -.566E+00 -.402E+00 -.287E+04 -.179E-01 -.108E-01 -.119E+01 0.870E-04 -.762E-04 0.287E-02
0.803E+00 0.158E+00 0.287E+04 -.804E+00 -.153E+00 -.287E+04 -.286E-02 -.263E-02 -.111E+01 0.339E-03 0.577E-04 0.285E-02
0.605E+00 0.763E-01 0.105E+04 -.608E+00 -.936E-01 -.105E+04 -.290E-02 -.920E-02 -.229E+00 -.430E-03 0.109E-04 0.852E-02
-.190E+01 -.687E+00 0.105E+04 0.192E+01 0.692E+00 -.105E+04 -.731E-02 0.336E-02 -.214E+00 -.326E-03 0.446E-03 0.840E-02
-.182E+01 -.133E+01 0.105E+04 0.181E+01 0.133E+01 -.105E+04 0.776E-02 -.170E-01 -.169E+00 -.298E-04 -.147E-03 0.811E-02
0.206E+01 0.598E+00 0.105E+04 -.205E+01 -.610E+00 -.105E+04 0.451E-01 -.342E-01 -.813E-01 -.435E-05 0.141E-03 0.864E-02
0.492E+00 0.193E+01 0.105E+04 -.522E+00 -.191E+01 -.105E+04 0.119E-01 -.249E-01 -.224E+00 -.812E-04 -.272E-03 0.841E-02
0.319E+01 0.151E+01 0.105E+04 -.320E+01 -.148E+01 -.105E+04 -.162E-01 0.240E-01 -.102E+00 0.274E-03 -.182E-04 0.853E-02
-.111E+00 -.393E+00 0.105E+04 0.127E+00 0.427E+00 -.105E+04 0.458E-02 -.334E-01 -.223E+00 0.329E-03 -.444E-03 0.826E-02
-.180E+01 -.446E+00 0.105E+04 0.187E+01 0.493E+00 -.105E+04 0.175E-01 -.526E-02 -.203E+00 0.201E-04 0.142E-03 0.852E-02
-.267E+01 -.110E+01 0.106E+04 0.265E+01 0.113E+01 -.106E+04 0.188E-01 -.115E-01 -.236E+00 0.315E-04 0.348E-03 0.802E-02
-.834E+00 -.306E+01 0.106E+04 0.839E+00 0.304E+01 -.105E+04 0.108E-01 0.133E-01 -.248E+00 0.408E-03 -.316E-03 0.802E-02
0.244E+01 -.349E+00 0.106E+04 -.246E+01 0.339E+00 -.106E+04 -.327E-01 -.246E-01 -.113E+00 0.299E-03 0.226E-04 0.828E-02
0.191E+01 0.588E-01 0.105E+04 -.192E+01 -.108E+00 -.105E+04 0.476E-02 -.289E-01 -.218E+00 0.515E-04 -.157E-03 0.841E-02
-.291E+01 0.212E+01 0.105E+04 0.290E+01 -.211E+01 -.105E+04 0.283E-01 -.431E-01 -.255E+00 -.231E-03 0.298E-03 0.833E-02
-.459E+00 0.135E+01 0.105E+04 0.454E+00 -.133E+01 -.105E+04 0.228E-01 -.800E-02 -.228E+00 -.286E-03 -.185E-04 0.846E-02
0.128E+01 0.229E+01 0.106E+04 -.134E+01 -.226E+01 -.106E+04 -.316E-02 -.783E-02 -.224E+00 -.636E-04 0.154E-03 0.831E-02
-.766E-01 -.132E+01 0.105E+04 0.888E-01 0.133E+01 -.105E+04 -.147E-01 0.412E-03 -.235E+00 0.387E-04 -.187E-03 0.832E-02
0.218E+01 0.119E+02 -.759E+03 -.240E+01 -.117E+02 0.759E+03 0.224E+00 -.118E+00 0.102E+00 -.787E-04 -.857E-04 0.792E-02
0.111E+02 -.113E+02 -.772E+03 -.111E+02 0.111E+02 0.772E+03 0.165E-02 0.180E+00 0.175E+00 -.191E-03 -.605E-04 0.805E-02
0.149E+02 0.758E+01 -.786E+03 -.146E+02 -.742E+01 0.786E+03 -.268E+00 -.163E+00 0.420E-01 0.750E-05 0.131E-03 0.818E-02
0.559E+01 -.459E+01 -.779E+03 -.556E+01 0.459E+01 0.779E+03 -.244E-01 -.240E-02 0.427E+00 -.109E-03 0.123E-03 0.820E-02
-.195E+01 0.135E+02 -.775E+03 0.200E+01 -.134E+02 0.775E+03 -.469E-01 -.291E-01 0.519E+00 -.173E-03 -.141E-03 0.807E-02
-.624E+00 -.716E-01 -.788E+03 0.640E+00 0.710E-01 0.788E+03 -.954E-02 0.756E-02 0.451E+00 0.724E-05 -.140E-03 0.795E-02
0.407E+01 0.106E+02 -.777E+03 -.407E+01 -.106E+02 0.777E+03 -.304E-02 -.224E-02 0.426E+00 0.185E-03 -.610E-04 0.809E-02
0.471E+01 -.449E+01 -.781E+03 -.467E+01 0.448E+01 0.781E+03 -.450E-01 0.954E-02 0.518E+00 -.314E-03 -.144E-03 0.817E-02
-.106E+02 -.696E+01 -.779E+03 0.106E+02 0.696E+01 0.778E+03 0.101E-01 -.426E-02 0.438E+00 0.208E-03 0.202E-03 0.784E-02
-.125E+02 0.826E+01 -.756E+03 0.125E+02 -.833E+01 0.756E+03 0.501E-02 0.632E-01 0.527E+00 -.920E-05 0.612E-04 0.795E-02
-.605E+01 -.117E+02 -.751E+03 0.603E+01 0.117E+02 0.750E+03 0.178E-01 -.942E-02 0.398E+00 0.905E-04 -.121E-04 0.779E-02
-.358E+01 0.361E+01 -.778E+03 0.361E+01 -.364E+01 0.777E+03 -.343E-01 0.303E-01 0.521E+00 0.737E-04 0.280E-03 0.822E-02
-.517E+01 -.804E+01 -.784E+03 0.517E+01 0.803E+01 0.783E+03 -.861E-02 0.230E-01 0.443E+00 0.328E-03 -.144E-03 0.785E-02
0.175E+01 0.122E+01 -.783E+03 -.179E+01 -.118E+01 0.782E+03 0.349E-01 -.345E-01 0.511E+00 0.135E-03 0.941E-04 0.825E-02
0.104E+01 -.127E+02 -.774E+03 -.110E+01 0.127E+02 0.773E+03 0.622E-01 -.127E-01 0.536E+00 -.222E-04 -.129E-03 0.805E-02
-.396E+01 0.397E+01 -.791E+03 0.394E+01 -.398E+01 0.791E+03 0.138E-01 0.102E-01 0.367E+00 -.147E-03 0.295E-04 0.816E-02
-.379E+02 0.204E+02 -.243E+04 0.384E+02 -.204E+02 0.243E+04 -.507E+00 0.649E-01 0.769E+00 0.413E-04 -.350E-04 0.274E-02
0.443E+01 0.774E+02 -.256E+04 -.423E+01 -.777E+02 0.256E+04 -.206E+00 0.360E+00 0.975E+00 -.173E-04 -.151E-03 0.256E-02
0.581E+02 0.191E+02 -.244E+04 -.582E+02 -.193E+02 0.244E+04 0.113E+00 0.109E+00 0.197E+01 -.188E-03 0.147E-04 0.233E-02
-.312E+02 0.520E+02 -.260E+04 0.312E+02 -.520E+02 0.260E+04 -.131E-02 0.212E-01 0.696E+00 -.802E-04 -.537E-04 0.256E-02
0.103E+02 -.810E+02 -.253E+04 -.102E+02 0.814E+02 0.253E+04 -.190E+00 -.413E+00 0.807E+00 -.104E-03 -.888E-05 0.269E-02
0.486E+01 -.212E+02 -.263E+04 -.488E+01 0.212E+02 0.263E+04 0.164E-01 0.141E-01 0.924E+00 -.189E-03 -.944E-04 0.257E-02
0.421E+02 -.471E+02 -.259E+04 -.422E+02 0.473E+02 0.259E+04 0.144E+00 -.252E+00 0.730E+00 -.253E-03 -.279E-04 0.255E-02
0.150E+01 0.116E+02 -.263E+04 -.149E+01 -.117E+02 0.263E+04 -.731E-02 0.232E-01 0.941E+00 -.909E-04 -.160E-03 0.247E-02
0.319E+02 0.404E+02 -.260E+04 -.321E+02 -.408E+02 0.260E+04 0.206E+00 0.380E+00 0.120E+01 0.465E-04 0.735E-04 0.257E-02
0.354E+02 0.671E+01 -.260E+04 -.358E+02 -.669E+01 0.259E+04 0.394E+00 -.189E-01 0.106E+01 -.201E-04 0.189E-03 0.251E-02
-.610E+01 0.164E+02 -.263E+04 0.609E+01 -.164E+02 0.263E+04 0.284E-02 -.553E-02 0.973E+00 0.543E-04 0.169E-03 0.258E-02
-.518E+02 0.991E+01 -.258E+04 0.519E+02 -.990E+01 0.258E+04 -.611E-01 -.725E-02 0.829E+00 0.175E-03 0.118E-03 0.259E-02
-.551E+01 0.258E+01 -.263E+04 0.551E+01 -.265E+01 0.263E+04 -.240E-02 0.685E-01 0.982E+00 0.187E-03 -.257E-04 0.245E-02
-.432E+02 -.550E+02 -.257E+04 0.432E+02 0.550E+02 0.257E+04 -.579E-02 0.229E-01 0.571E+00 0.178E-03 -.133E-04 0.256E-02
-.777E+00 -.311E+02 -.262E+04 0.804E+00 0.311E+02 0.262E+04 -.258E-01 0.287E-01 0.949E+00 0.932E-04 0.151E-04 0.264E-02
-.105E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.374E-01 -.869E-03 0.977E+00 0.184E-03 -.105E-04 0.240E-02
-.444E+02 0.916E+02 -.268E+03 0.482E+02 -.990E+02 0.266E+03 -.366E+01 0.717E+01 0.181E+01 -.786E-05 0.273E-04 -.219E-03
-.449E+02 -.646E+02 -.244E+03 0.487E+02 0.705E+02 0.239E+03 -.355E+01 -.555E+01 0.468E+01 -.664E-05 -.141E-04 -.192E-03
-.355E+02 0.807E+00 -.314E+03 0.420E+02 -.420E+00 0.316E+03 -.680E+01 -.391E+00 -.191E+01 -.138E-04 0.338E-05 -.217E-03
0.559E+02 -.769E+02 -.326E+03 -.598E+02 0.840E+02 0.328E+03 0.383E+01 -.713E+01 -.169E+01 0.201E-04 -.323E-04 -.234E-03
0.854E+01 0.320E+02 -.167E+04 -.372E+02 -.254E+02 0.169E+04 0.280E+02 -.666E+01 -.268E+02 -.788E-05 0.384E-04 -.143E-02
0.138E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.562E+01 0.203E-04 0.550E-04 -.132E-02
-.327E+03 0.390E+02 -.145E+04 0.376E+03 -.436E+02 0.144E+04 -.485E+02 0.526E+01 0.594E+01 -.183E-03 0.274E-04 -.166E-02
0.141E+03 -.241E+03 -.144E+04 -.166E+03 0.284E+03 0.146E+04 0.238E+02 -.398E+02 -.227E+02 0.483E-04 -.136E-03 -.168E-02
0.897E+02 0.156E+03 -.145E+04 -.956E+02 -.166E+03 0.145E+04 0.659E+01 0.693E+01 -.272E+01 0.251E-05 0.951E-04 -.157E-02
-----------------------------------------------------------------------------------------------
-.162E+02 0.276E+01 0.378E+02 0.156E-12 0.284E-12 -.102E-10 0.162E+02 -.276E+01 -.381E+02 -.123E-03 0.752E-04 0.340E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08686 6.40114 29.04991 -0.007256 0.006926 -0.204343
9.70107 8.80139 29.04988 -0.001624 -0.003382 -0.206554
8.31529 6.40115 29.04994 0.004632 0.006871 -0.202183
6.92934 8.80149 29.04951 -0.002086 0.003851 -0.235687
12.47268 4.00063 29.05001 -0.011495 -0.003541 -0.198702
11.08667 1.60021 29.04951 -0.023656 -0.007292 -0.237316
9.70106 4.00065 29.04954 -0.002503 -0.001574 -0.233831
2.77165 1.60028 29.04997 -0.010205 -0.001285 -0.201281
15.24450 8.80173 29.04960 -0.002797 0.024092 -0.229728
13.85861 6.40125 29.04999 -0.005244 0.016695 -0.199640
12.47282 8.80150 29.04957 0.000036 0.004838 -0.231641
5.54352 6.40123 29.05001 0.001354 0.014319 -0.197973
8.31545 1.60020 29.04952 0.018255 -0.007641 -0.235482
6.92949 4.00067 29.04999 0.010866 -0.000803 -0.199136
5.54360 1.60021 29.04999 0.008946 -0.006716 -0.199474
4.15760 4.00070 29.04976 -0.002785 0.002345 -0.218635
12.47268 7.20083 2.26518 -0.006903 -0.026404 0.180781
11.08708 4.80087 2.26510 0.014704 0.008890 0.174089
9.70107 7.20103 2.26576 0.002630 -0.009874 0.227585
2.77231 4.80021 2.26669 0.049061 -0.045753 0.303361
11.08667 9.60144 2.26512 -0.018352 -0.007550 0.175661
4.15733 2.40096 2.26645 -0.021283 0.048750 0.283789
8.31542 9.60153 2.26497 0.020194 -0.000391 0.163722
1.38693 2.40089 2.26590 0.087378 0.041596 0.239481
8.31527 4.80094 2.26496 0.007799 0.015179 0.163041
6.92950 7.20111 2.26504 0.016230 -0.003773 0.169100
5.54278 4.80035 2.26615 -0.055716 -0.034633 0.259638
4.15756 7.20020 2.26546 -0.002041 -0.077905 0.203286
9.70131 2.40002 2.26505 0.021824 -0.030903 0.169928
8.31538 0.00014 2.26506 0.017755 0.011973 0.170903
6.92853 2.40065 2.26538 -0.063699 0.022000 0.197220
11.08688 0.00018 2.26489 -0.002514 0.015534 0.157910
5.53374 3.19804 4.53576 -0.001426 0.005004 0.008859
4.15977 5.58854 4.54163 0.001823 -0.004023 0.017476
2.78476 3.20184 4.55010 0.002233 0.002146 0.012341
12.47330 5.59678 4.52353 0.003880 -0.004425 0.027737
6.93546 0.79633 4.51684 -0.000815 0.005963 0.029665
11.09130 7.99605 4.52112 0.006000 0.006553 0.020718
4.15893 0.79089 4.52102 0.000988 0.009854 0.029965
13.86386 7.99713 4.51592 0.001861 0.000209 0.030080
9.70260 5.59317 4.52456 0.001192 -0.008712 0.019468
8.32183 3.18912 4.51060 -0.004089 -0.001824 0.028921
6.93396 5.60020 4.51728 -0.005812 -0.008075 0.027213
11.09187 3.19305 4.51665 -0.000935 -0.002755 0.032184
8.31574 7.99585 4.52251 -0.007456 0.006095 0.021475
1.38578 0.79727 4.51612 -0.001430 0.004626 0.026842
5.54196 7.99999 4.51364 -0.003431 -0.000609 0.031755
9.70361 0.79449 4.52734 0.002039 0.005212 0.021251
6.95735 3.98595 6.78105 -0.009729 0.014074 0.040206
5.55654 1.56506 6.81344 -0.007991 0.016727 0.003769
4.15942 3.98153 6.88489 0.006825 -0.003994 -0.134415
8.32289 1.58479 6.83380 0.001351 0.004365 -0.009162
5.55906 6.40882 6.81146 -0.005108 -0.025307 0.012773
15.24830 8.79107 6.82698 0.003429 0.007937 -0.018839
13.85111 6.40494 6.81998 0.007088 -0.012728 -0.006967
12.47870 8.78771 6.82420 -0.003652 -0.000620 -0.020151
2.76607 1.56621 6.81617 0.009142 0.016340 0.000311
12.45445 3.99076 6.82021 0.017028 -0.001919 -0.007823
11.08919 1.58737 6.82660 -0.007600 -0.004456 -0.013031
9.70848 3.98794 6.82889 -0.008305 0.003327 -0.014853
9.70519 8.78235 6.82538 -0.004558 0.001029 -0.018162
8.32334 6.39097 6.83743 -0.007500 -0.008819 0.004936
6.93282 8.78816 6.82350 0.001533 -0.002191 -0.020700
11.08687 6.39077 6.82791 -0.001626 -0.000739 -0.018524
7.22149 3.38742 9.60721 0.163411 -0.213702 -0.021496
7.21800 4.89135 9.25077 0.219614 0.321809 -0.477873
5.18353 4.14090 9.39040 -0.332979 -0.002942 -0.137273
3.78715 4.90840 9.32083 -0.024534 0.001818 0.036387
6.77612 4.23140 9.82905 -0.628826 -0.031646 -1.846859
4.21522 4.05269 9.11697 0.034406 -0.003178 0.116045
8.47739 4.46545 11.73433 0.477774 0.640397 0.182156
6.44461 5.69823 12.50091 -0.610674 2.494638 0.467463
7.04278 4.56055 11.91541 0.675355 -3.199899 1.708246
-----------------------------------------------------------------------------------
total drift: 0.000203 0.000322 0.002207
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8807265603 eV
energy without entropy= -454.8831995625 energy(sigma->0) = -454.88155089
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.217 7.204 7.797
2 0.376 0.217 7.204 7.797
3 0.376 0.217 7.204 7.797
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.797
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.199 7.842
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 7.843
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.367 0.277 7.197 7.842
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.842
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.272 7.198 7.836
37 0.365 0.272 7.199 7.837
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 7.838
41 0.365 0.271 7.198 7.835
42 0.366 0.274 7.198 7.838
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.198 7.835
46 0.366 0.273 7.198 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 0.239 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 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.618 0.353 2.121
66 1.149 0.635 0.351 2.135
67 1.130 0.705 0.330 2.164
68 1.167 0.622 0.349 2.138
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.626 0.000 0.781
72 0.155 0.629 0.000 0.784
73 0.524 0.699 0.126 1.348
--------------------------------------------------
tot 29.45 21.54 462.37 513.36
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): 6101.483
User time (sec): 4775.127
System time (sec): 1326.356
Elapsed time (sec): 6106.100
Maximum memory used (kb): 220660.
Average memory used (kb): N/A
Minor page faults: 200447
Major page faults: 0
Voluntary context switches: 3291