iterations/neb3_max1_image04_iter22_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 2024.10.15 05:54:31
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 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.417 0.917 0.999- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.80 26 2.80
19 2.80
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.80 23 2.80
26 2.80
5 0.917 0.417 0.999- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.80 24 2.80
20 2.81
6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.80
24 2.81
7 0.667 0.417 0.999- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.80 18 2.80
29 2.80
8 0.167 0.167 0.999- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.80 24 2.80
22 2.81
9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80
28 2.81
10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80
20 2.81
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.80 30 2.80
17 2.80
12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.80 28 2.80
27 2.81
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.80 29 2.80
31 2.81
14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80
27 2.81
15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80
22 2.81
16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.80 22 2.81
20 2.81
17 0.750 0.750 0.078- 38 2.75 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.78
20 2.78 10 2.80 1 2.80 11 2.80
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.80 1 2.80 7 2.80
19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.001 0.500 0.079- 36 2.75 34 2.76 22 2.76 27 2.76 24 2.76 28 2.77 35 2.77 18 2.77
17 2.78 16 2.81 5 2.81 10 2.81
21 0.500 1.000 0.078- 39 2.75 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 2 2.80 15 2.80 11 2.80
22 0.250 0.250 0.079- 33 2.76 39 2.76 20 2.76 24 2.76 35 2.76 27 2.76 31 2.77 23 2.77
21 2.78 16 2.81 8 2.81 15 2.81
23 0.250 0.000 0.078- 46 2.75 39 2.76 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.80 8 2.80 4 2.80
24 0.001 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 35 2.78 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.500 0.500 0.078- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78
27 2.78 3 2.80 14 2.80 7 2.80
26 0.250 0.750 0.078- 47 2.75 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.80 12 2.80 4 2.80
27 0.250 0.500 0.079- 43 2.75 34 2.76 33 2.76 20 2.76 22 2.76 28 2.77 31 2.77 26 2.78
25 2.78 16 2.80 14 2.81 12 2.81
28 0.000 0.749 0.079- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 34 2.77 30 2.78
32 2.78 12 2.80 10 2.80 9 2.81
29 0.750 0.250 0.078- 42 2.75 44 2.75 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78
31 2.78 6 2.80 13 2.80 7 2.80
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 33 2.77 22 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 1.000 0.000 0.078- 46 2.75 47 2.75 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 9 2.80 4 2.80
33 0.333 0.333 0.156- 35 2.75 22 2.76 34 2.76 27 2.76 31 2.77 39 2.77 49 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.76 20 2.76 36 2.77 43 2.77 28 2.77 40 2.78
47 2.78 53 2.79 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.76 20 2.77 36 2.77 39 2.77 24 2.78 44 2.78
46 2.78 58 2.79 57 2.79 51 2.81
36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.75 19 2.75 21 2.76 36 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 2.75 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 37 2.76 48 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.75 27 2.75 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.333 0.156- 24 2.75 29 2.75 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.334 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.80 62 2.81
46 0.084 0.083 0.156- 24 2.75 32 2.75 23 2.75 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.155- 28 2.75 26 2.75 32 2.75 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.80
48 0.834 0.083 0.156- 32 2.76 30 2.76 29 2.76 42 2.77 47 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.79 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.61 60 2.75 52 2.76 62 2.76 42 2.77 33 2.77 43 2.78 53 2.79
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 51 2.79 57 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.65 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.82 34 2.83
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 47 2.79 55 2.79 49 2.79
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 64 2.77 52 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 46 2.79 51 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 2.77 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.77 58 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80
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 2.80 44 2.80
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 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 2.76 63 2.77 60 2.77 41 2.81 43 2.81
45 2.81
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.80
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.476 0.351 0.331- 69 0.99 66 1.61 67 2.21
66 0.397 0.513 0.317- 69 1.01 65 1.61 67 2.22 49 2.61
67 0.251 0.431 0.323- 70 1.01 69 1.57 68 1.58 65 2.21 66 2.22 51 2.71
68 0.086 0.510 0.321- 70 0.97 67 1.58 51 2.65
69 0.386 0.439 0.333- 65 0.99 66 1.01 67 1.57
70 0.168 0.421 0.314- 68 0.97 67 1.01
71 0.529 0.470 0.404-
72 0.285 0.597 0.430-
73 0.402 0.468 0.418-
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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666634910 0.666771870 0.999358810
0.416726190 0.916675570 0.999354050
0.416730220 0.666766030 0.999369210
0.166689630 0.916738800 0.999272160
0.916643540 0.416663970 0.999365550
0.916563280 0.166626730 0.999256700
0.666707020 0.416693040 0.999274770
0.166639080 0.166689780 0.999360450
0.916589660 0.916933170 0.999285420
0.916602060 0.666874570 0.999369060
0.666703370 0.916750560 0.999278140
0.166664560 0.666844040 0.999382240
0.666909500 0.166632000 0.999264660
0.416825520 0.416693650 0.999378200
0.416841010 0.166644270 0.999368530
0.166693870 0.416730120 0.999296860
0.750130710 0.749781600 0.078431160
0.750139870 0.500113760 0.078407820
0.500115560 0.749948840 0.078583630
0.000667760 0.499598330 0.078798790
0.499928280 0.999976670 0.078413180
0.249641320 0.250496060 0.078734530
0.250208200 0.000045080 0.078377520
0.000579970 0.250444440 0.078605850
0.500035660 0.500173780 0.078385730
0.250194660 0.749992220 0.078403680
0.249755070 0.499701870 0.078677110
0.000422620 0.749255770 0.078510210
0.750374140 0.249747090 0.078404060
0.750141640 0.000136920 0.078410400
0.499392020 0.250265720 0.078486670
0.999965730 0.000169200 0.078372400
0.332678000 0.333144140 0.156165280
0.084258800 0.582043330 0.156390250
0.084493090 0.333499050 0.156635260
0.833704890 0.582896440 0.155795410
0.584112830 0.083010360 0.155579110
0.584073460 0.832873730 0.155700180
0.333960590 0.082493480 0.155711460
0.834100410 0.832912930 0.155553530
0.583980790 0.582487570 0.155817440
0.584505060 0.332196350 0.155389250
0.333854250 0.583170720 0.155611280
0.834220890 0.332571480 0.155572740
0.333638640 0.832846680 0.155752480
0.083506570 0.083092810 0.155541790
0.083321330 0.833189970 0.155486480
0.833905440 0.082811420 0.155921340
0.419926060 0.415259550 0.233498610
0.419636380 0.163156210 0.234473730
0.168073650 0.414612040 0.236515340
0.668228740 0.165112290 0.235152950
0.167821550 0.667258560 0.234455830
0.917621230 0.915653500 0.234896040
0.915997930 0.666942360 0.234682620
0.667971980 0.915240810 0.234791430
0.168006870 0.163278320 0.234545360
0.915762810 0.415638330 0.234668730
0.917586030 0.165302900 0.234888530
0.667999040 0.415385370 0.234964790
0.418073450 0.914702760 0.234833340
0.417984720 0.665563190 0.235316060
0.167769660 0.915278780 0.234769490
0.667275290 0.665600610 0.234921120
0.476355680 0.350957010 0.330878170
0.396544500 0.512828040 0.316697290
0.250727170 0.431153660 0.323093990
0.085914410 0.510118650 0.320993130
0.385853330 0.438761000 0.333439040
0.168156420 0.421128110 0.313930970
0.529149570 0.469595930 0.404267570
0.284926880 0.596958860 0.429558050
0.401629200 0.468016610 0.417688380
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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 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)
0.66663491 0.66677187 0.99935881
0.41672619 0.91667557 0.99935405
0.41673022 0.66676603 0.99936921
0.16668963 0.91673880 0.99927216
0.91664354 0.41666397 0.99936555
0.91656328 0.16662673 0.99925670
0.66670702 0.41669304 0.99927477
0.16663908 0.16668978 0.99936045
0.91658966 0.91693317 0.99928542
0.91660206 0.66687457 0.99936906
0.66670337 0.91675056 0.99927814
0.16666456 0.66684404 0.99938224
0.66690950 0.16663200 0.99926466
0.41682552 0.41669365 0.99937820
0.41684101 0.16664427 0.99936853
0.16669387 0.41673012 0.99929686
0.75013071 0.74978160 0.07843116
0.75013987 0.50011376 0.07840782
0.50011556 0.74994884 0.07858363
0.00066776 0.49959833 0.07879879
0.49992828 0.99997667 0.07841318
0.24964132 0.25049606 0.07873453
0.25020820 0.00004508 0.07837752
0.00057997 0.25044444 0.07860585
0.50003566 0.50017378 0.07838573
0.25019466 0.74999222 0.07840368
0.24975507 0.49970187 0.07867711
0.00042262 0.74925577 0.07851021
0.75037414 0.24974709 0.07840406
0.75014164 0.00013692 0.07841040
0.49939202 0.25026572 0.07848667
0.99996573 0.00016920 0.07837240
0.33267800 0.33314414 0.15616528
0.08425880 0.58204333 0.15639025
0.08449309 0.33349905 0.15663526
0.83370489 0.58289644 0.15579541
0.58411283 0.08301036 0.15557911
0.58407346 0.83287373 0.15570018
0.33396059 0.08249348 0.15571146
0.83410041 0.83291293 0.15555353
0.58398079 0.58248757 0.15581744
0.58450506 0.33219635 0.15538925
0.33385425 0.58317072 0.15561128
0.83422089 0.33257148 0.15557274
0.33363864 0.83284668 0.15575248
0.08350657 0.08309281 0.15554179
0.08332133 0.83318997 0.15548648
0.83390544 0.08281142 0.15592134
0.41992606 0.41525955 0.23349861
0.41963638 0.16315621 0.23447373
0.16807365 0.41461204 0.23651534
0.66822874 0.16511229 0.23515295
0.16782155 0.66725856 0.23445583
0.91762123 0.91565350 0.23489604
0.91599793 0.66694236 0.23468262
0.66797198 0.91524081 0.23479143
0.16800687 0.16327832 0.23454536
0.91576281 0.41563833 0.23466873
0.91758603 0.16530290 0.23488853
0.66799904 0.41538537 0.23496479
0.41807345 0.91470276 0.23483334
0.41798472 0.66556319 0.23531606
0.16776966 0.91527878 0.23476949
0.66727529 0.66560061 0.23492112
0.47635568 0.35095701 0.33087817
0.39654450 0.51282804 0.31669729
0.25072717 0.43115366 0.32309399
0.08591441 0.51011865 0.32099313
0.38585333 0.43876100 0.33343904
0.16815642 0.42112811 0.31393097
0.52914957 0.46959593 0.40426757
0.28492688 0.59695886 0.42955805
0.40162920 0.46801661 0.41768838
position of ions in cartesian coordinates (Angst):
11.08713109 6.40203481 29.03378190
9.70174677 8.80149444 29.03364361
8.31643041 6.40197873 29.03408404
6.92996695 8.80210154 29.03126450
12.47249113 4.00061454 29.03397771
11.08553236 1.59987272 29.03081535
9.70163108 4.00089366 29.03134033
2.77154727 1.60047810 29.03382954
15.24511106 8.80396779 29.03164974
13.85906120 6.40302088 29.03407968
12.47363447 8.80221446 29.03143824
5.54440990 6.40272775 29.03446259
8.31767509 1.59992332 29.03104661
6.93122326 4.00089951 29.03434522
5.54525877 1.60004113 29.03406428
4.15824085 4.00124968 29.03198210
12.47300096 7.19905580 2.27861422
11.08908134 4.80186079 2.27793613
9.70203509 7.20066157 2.28304384
2.77690175 4.79691187 2.28929476
11.08597550 9.60131304 2.27809186
4.15636073 2.40514720 2.28742785
2.77428319 0.00043284 2.27705585
1.39475630 2.40465157 2.28368938
8.31653369 4.80243708 2.27729437
6.93142754 7.20107808 2.27781586
5.53908181 4.79790601 2.28575966
4.15814744 7.19400703 2.28091081
9.70378355 2.39795594 2.27782690
8.31750435 0.00131464 2.27801109
6.92404488 2.40293558 2.28022692
11.08745799 0.00162458 2.27690710
5.53513559 3.19869580 4.53697774
4.16069698 5.58851059 4.54351366
2.78550174 3.20210348 4.55063180
12.47446000 5.59670176 4.52623213
6.93616431 0.79702705 4.51994809
11.09255791 7.99686797 4.52346547
4.15988614 0.79206420 4.52379318
13.86479900 7.99724435 4.51920493
9.70352733 5.59277598 4.52687215
8.32186300 3.18959556 4.51443220
6.93418640 5.59933527 4.52088271
11.09251694 3.19319738 4.51976303
8.31586215 7.99660825 4.52498491
1.38644983 0.79781869 4.51886386
5.54252218 7.99990436 4.51725697
9.70448718 0.79511692 4.52989070
6.95764878 3.98712995 6.78369735
5.55691487 1.56655039 6.81202694
4.16179686 3.98091286 6.87134063
8.32387693 1.58533177 6.83175992
5.55953520 6.40670778 6.81150690
15.24945419 8.79168100 6.82429606
13.85273906 6.40367177 6.81809570
12.47933020 8.78771854 6.82125689
2.76780057 1.56772284 6.81410796
12.45704099 3.99076682 6.81769216
11.08953291 1.58716192 6.82407788
9.70870658 3.98833802 6.82629342
9.70574753 8.78255243 6.82247448
8.32367105 6.39042962 6.83649866
6.93384759 8.78808311 6.82061948
11.08773810 6.39078891 6.82502470
7.22682042 3.36972673 9.61280826
7.23928581 4.92393742 9.20081952
5.16986581 4.13973784 9.38665907
3.78034170 4.89792311 9.32562402
6.71016694 4.21277999 9.68720770
4.19883603 4.04347715 9.12045126
8.46980992 4.50884272 11.74494720
6.46816741 5.73172261 12.47969659
7.04724945 4.49367882 12.13485407
--------------------------------------------------------------------------------------------------------
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) : 0.4216519E+04 (-0.2538158E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.478761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211532
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399943.26198335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72490940
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00250800
eigenvalues EBANDS = 2458.28227107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.51919842 eV
energy without entropy = 4216.51669042 energy(sigma->0) = 4216.51836242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4321947E+04 (-0.3927495E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.478761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211532
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399943.26198335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72490940
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00353254
eigenvalues EBANDS = -1863.65856763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.42768083 eV
energy without entropy = -105.42414829 energy(sigma->0) = -105.42650332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3217374E+03 (-0.3008776E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.478761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211532
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399943.26198335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72490940
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01394243
eigenvalues EBANDS = -2185.41346156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.16509979 eV
energy without entropy = -427.17904222 energy(sigma->0) = -427.16974727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8522628E+01 (-0.8424467E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.478761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211532
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399943.26198335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72490940
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01534333
eigenvalues EBANDS = -2193.93749015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.68772748 eV
energy without entropy = -435.70307081 energy(sigma->0) = -435.69284192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2874793E+00 (-0.2868335E+00)
number of electron 674.0000014 magnetization 69.8808519
augmentation part 188.3668764 magnetization 53.6076486
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14401.478761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10038E+02 rms(broyden)= 0.10037E+02
rms(prec ) = 0.10112E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211532
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399943.26198335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72490940
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01527389
eigenvalues EBANDS = -2194.22490002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.97520679 eV
energy without entropy = -435.99048068 energy(sigma->0) = -435.98029808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.4909803E+02 (-0.1096115E+02)
number of electron 674.0000015 magnetization 66.9625588
augmentation part 199.4388963 magnetization 50.4286466
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.737376 electrons x Angstroem
Tr[quadrupol] -14386.874289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015907 eV
added-field ion interaction 11.154603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71789E+01 rms(broyden)= 0.71783E+01
rms(prec ) = 0.76054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9344
0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.79087866
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399086.13677283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.87462383
PAW double counting = 52136.69836029 -50428.76768333
entropy T*S EENTRO = 0.01916262
eigenvalues EBANDS = -2928.62319666
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.87717316 eV
energy without entropy = -386.89633577 energy(sigma->0) = -386.88356069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11038
total energy-change (2. order) :-0.3406809E+03 (-0.3641733E+02)
number of electron 674.0000013 magnetization 65.3072099
augmentation part 183.2422340 magnetization 46.6794417
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.921278 electrons x Angstroem
Tr[quadrupol] -14409.626103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.025745 eV
added-field ion interaction -124.907634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13714E+02 rms(broyden)= 0.13713E+02
rms(prec ) = 0.18200E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
1.1165 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1227.71880341
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -400020.33564267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30544948
PAW double counting = 56354.11048768 -54681.34751051
entropy T*S EENTRO = -0.00390492
eigenvalues EBANDS = -2154.27317479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -727.55803805 eV
energy without entropy = -727.55413313 energy(sigma->0) = -727.55673641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.2214781E+03 (-0.1172261E+02)
number of electron 674.0000015 magnetization 62.5571999
augmentation part 196.5213060 magnetization 49.9553995
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.897778 electrons x Angstroem
Tr[quadrupol] -14406.769766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.245662 eV
added-field ion interaction 78.419617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91400E+01 rms(broyden)= 0.91396E+01
rms(prec ) = 0.10627E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6608
1.4652 0.3608 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.82613674
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399684.30988552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.87885358
PAW double counting = 58413.68650734 -56766.30206273
entropy T*S EENTRO = -0.02620018
eigenvalues EBANDS = -2448.10078003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -506.07997654 eV
energy without entropy = -506.05377636 energy(sigma->0) = -506.07124315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) : 0.1107222E+03 (-0.6993192E+01)
number of electron 674.0000014 magnetization 60.3617217
augmentation part 201.8636723 magnetization 47.6115183
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.432027 electrons x Angstroem
Tr[quadrupol] -14384.040276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005460 eV
added-field ion interaction 7.824466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48735E+01 rms(broyden)= 0.48733E+01
rms(prec ) = 0.60298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
1.7748 0.5636 0.4138 0.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.47118828
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399038.66623370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.18120736
PAW double counting = 61140.73703628 -59522.69873684
entropy T*S EENTRO = 0.00939508
eigenvalues EBANDS = -2887.65911705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.35780633 eV
energy without entropy = -395.36720140 energy(sigma->0) = -395.36093802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10225
total energy-change (2. order) :-0.3390095E+01 (-0.4386213E+01)
number of electron 674.0000015 magnetization 58.7465955
augmentation part 200.4821608 magnetization 44.0468566
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.702228 electrons x Angstroem
Tr[quadrupol] -14399.762106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.084770 eV
added-field ion interaction -35.907998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49005E+01 rms(broyden)= 0.49000E+01
rms(prec ) = 0.67973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
1.9459 0.6850 0.1311 0.3444 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.65941435
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399447.98507925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.54277025
PAW double counting = 61622.29525654 -59997.57943673
entropy T*S EENTRO = -0.02458965
eigenvalues EBANDS = -2444.92369084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.74790106 eV
energy without entropy = -398.72331142 energy(sigma->0) = -398.73970452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10223
total energy-change (2. order) : 0.8245285E+01 (-0.2381394E+01)
number of electron 674.0000015 magnetization 56.9315128
augmentation part 199.7489720 magnetization 41.3139237
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.071689 electrons x Angstroem
Tr[quadrupol] -14410.870280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 2.153927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47425E+01 rms(broyden)= 0.47423E+01
rms(prec ) = 0.62590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6855
2.2406 0.7603 0.3957 0.3957 0.1364 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80595941
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399700.24356144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05999359
PAW double counting = 62099.16554508 -60475.47342989
entropy T*S EENTRO = 0.00181861
eigenvalues EBANDS = -2224.08639549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.50261586 eV
energy without entropy = -390.50443447 energy(sigma->0) = -390.50322206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9955
total energy-change (2. order) : 0.1430556E+02 (-0.8163178E+00)
number of electron 674.0000015 magnetization 56.0692691
augmentation part 200.6252441 magnetization 41.0343065
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.754743 electrons x Angstroem
Tr[quadrupol] -14401.961746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016665 eV
added-field ion interaction 29.432357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28143E+01 rms(broyden)= 0.28136E+01
rms(prec ) = 0.34834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
2.0534 0.6889 0.6889 0.3359 0.3359 0.1340 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.06787414
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399504.73495223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99021672
PAW double counting = 62876.10430989 -61261.90573808
entropy T*S EENTRO = -0.00455922
eigenvalues EBANDS = -2420.98165860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.19705310 eV
energy without entropy = -376.19249388 energy(sigma->0) = -376.19553336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10056
total energy-change (2. order) : 0.9145698E+00 (-0.2544383E+00)
number of electron 674.0000015 magnetization 55.4428243
augmentation part 200.9250196 magnetization 39.5150390
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.783161 electrons x Angstroem
Tr[quadrupol] -14398.951920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017944 eV
added-field ion interaction 21.193889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23152E+01 rms(broyden)= 0.23152E+01
rms(prec ) = 0.29804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5869
2.0534 0.6040 0.6040 0.3685 0.3685 0.3711 0.1350 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.82812798
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399444.13339115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.74215016
PAW double counting = 62432.09231151 -60813.74292849
entropy T*S EENTRO = -0.00565161
eigenvalues EBANDS = -2476.33055601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.28248335 eV
energy without entropy = -375.27683174 energy(sigma->0) = -375.28059948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10125
total energy-change (2. order) : 0.6145909E+00 (-0.1155507E+00)
number of electron 674.0000015 magnetization 54.2078981
augmentation part 200.9490052 magnetization 38.3694286
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.721369 electrons x Angstroem
Tr[quadrupol] -14397.327537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015224 eV
added-field ion interaction 25.978578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15365E+01 rms(broyden)= 0.15365E+01
rms(prec ) = 0.18338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
2.0940 0.6808 0.6808 0.5838 0.3572 0.3572 0.1346 0.2104 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.61553682
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399403.43988953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.94975076
PAW double counting = 62394.92989272 -60776.09843924
entropy T*S EENTRO = -0.01245441
eigenvalues EBANDS = -2519.87974383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66789243 eV
energy without entropy = -374.65543803 energy(sigma->0) = -374.66374097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.3010087E+01 (-0.1113862E+00)
number of electron 674.0000014 magnetization 52.1834403
augmentation part 201.0244380 magnetization 36.1808568
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.674343 electrons x Angstroem
Tr[quadrupol] -14393.865293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013304 eV
added-field ion interaction 24.285053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11739E+01 rms(broyden)= 0.11738E+01
rms(prec ) = 0.12752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6140
2.0635 0.8284 0.8284 0.5909 0.5909 0.3463 0.3463 0.1346 0.1982 0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.92393201
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399341.24075888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.85893027
PAW double counting = 62487.72759390 -60869.96443568
entropy T*S EENTRO = -0.00446079
eigenvalues EBANDS = -2579.24623442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.67797931 eV
energy without entropy = -377.67351853 energy(sigma->0) = -377.67649238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10835
total energy-change (2. order) :-0.6201764E+01 (-0.1361374E+00)
number of electron 674.0000014 magnetization 50.0435300
augmentation part 200.8950873 magnetization 35.0810466
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.704941 electrons x Angstroem
Tr[quadrupol] -14392.573196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014538 eV
added-field ion interaction 21.180375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15989E+01 rms(broyden)= 0.15988E+01
rms(prec ) = 0.19697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6235
1.7608 1.0552 1.0552 0.7172 0.7172 0.3375 0.3375 0.3369 0.1346 0.2168
0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.81801873
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399337.93754077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.78631999
PAW double counting = 62452.78717377 -60834.22020042
entropy T*S EENTRO = -0.02239146
eigenvalues EBANDS = -2583.35857692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.87974283 eV
energy without entropy = -383.85735136 energy(sigma->0) = -383.87227901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10795
total energy-change (2. order) :-0.2929783E+01 (-0.1200958E+00)
number of electron 674.0000014 magnetization 48.0152799
augmentation part 200.5675512 magnetization 32.4980453
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.589512 electrons x Angstroem
Tr[quadrupol] -14394.057290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010167 eV
added-field ion interaction 15.953360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13008E+01 rms(broyden)= 0.13008E+01
rms(prec ) = 0.16688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6496
1.7224 1.7224 0.8862 0.7081 0.7081 0.5964 0.3406 0.3406 0.1346 0.2442
0.2027 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.59537523
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399392.06232936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.28520515
PAW double counting = 62290.23017667 -60668.90794540
entropy T*S EENTRO = -0.00925858
eigenvalues EBANDS = -2528.20820424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.80952626 eV
energy without entropy = -386.80026768 energy(sigma->0) = -386.80644007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10775
total energy-change (2. order) :-0.3074334E+01 (-0.9217212E-01)
number of electron 674.0000014 magnetization 44.7874240
augmentation part 200.3373831 magnetization 29.8011441
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.547131 electrons x Angstroem
Tr[quadrupol] -14395.500335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008758 eV
added-field ion interaction 13.174014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98168E+00 rms(broyden)= 0.98166E+00
rms(prec ) = 0.12303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
1.9716 1.9716 0.9945 0.6980 0.6980 0.6938 0.3465 0.3465 0.3313 0.1346
0.2335 0.2054 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.81743890
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399434.78293221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.90781584
PAW double counting = 62282.87898214 -60660.84498744
entropy T*S EENTRO = -0.01494353
eigenvalues EBANDS = -2484.11268851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.88386054 eV
energy without entropy = -389.86891701 energy(sigma->0) = -389.87887937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.4614519E+01 (-0.1219731E+00)
number of electron 674.0000014 magnetization 42.1236811
augmentation part 200.2874989 magnetization 28.1436440
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.559096 electrons x Angstroem
Tr[quadrupol] -14396.560826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009145 eV
added-field ion interaction 13.462105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68929E+00 rms(broyden)= 0.68927E+00
rms(prec ) = 0.80057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6896
2.0838 2.0838 0.9949 0.7249 0.7249 0.7642 0.4964 0.3469 0.3469 0.3300
0.1346 0.2309 0.2057 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.10514281
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399455.91607861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.40417505
PAW double counting = 62324.37118308 -60702.83966095
entropy T*S EENTRO = -0.01348493
eigenvalues EBANDS = -2463.87711037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.49837966 eV
energy without entropy = -394.48489472 energy(sigma->0) = -394.49388468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.2917350E+01 (-0.7118765E-01)
number of electron 674.0000014 magnetization 38.6593551
augmentation part 200.3766161 magnetization 25.6688433
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.605029 electrons x Angstroem
Tr[quadrupol] -14397.161475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010709 eV
added-field ion interaction 27.204380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62783E+00 rms(broyden)= 0.62782E+00
rms(prec ) = 0.69841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
2.1582 2.1582 0.9842 0.9842 0.7634 0.7634 0.4717 0.4717 0.3433 0.3433
0.1346 0.3014 0.2280 0.2049 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.84585271
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399448.44173733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.28123605
PAW double counting = 62324.62516782 -60703.67285381
entropy T*S EENTRO = -0.01880212
eigenvalues EBANDS = -2485.30204763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.41573005 eV
energy without entropy = -397.39692792 energy(sigma->0) = -397.40946267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11680
total energy-change (2. order) :-0.2985932E+01 (-0.1082350E+00)
number of electron 674.0000014 magnetization 35.7100953
augmentation part 200.4530169 magnetization 24.1184160
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.599058 electrons x Angstroem
Tr[quadrupol] -14397.537577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010499 eV
added-field ion interaction 30.510649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62671E+00 rms(broyden)= 0.62671E+00
rms(prec ) = 0.69187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
2.4983 2.0915 1.1005 1.1005 0.7614 0.7614 0.5890 0.5890 0.3442 0.3442
0.3365 0.1346 0.1858 0.2052 0.2332 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.15233226
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399442.62952747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.29222083
PAW double counting = 62286.44202365 -60665.74043181
entropy T*S EENTRO = -0.01825201
eigenvalues EBANDS = -2495.16748154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.40166182 eV
energy without entropy = -400.38340981 energy(sigma->0) = -400.39557782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11525
total energy-change (2. order) :-0.2440117E+01 (-0.7954634E-01)
number of electron 674.0000014 magnetization 30.5919550
augmentation part 200.3956091 magnetization 20.0613109
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.555633 electrons x Angstroem
Tr[quadrupol] -14397.915067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009032 eV
added-field ion interaction 26.641188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60930E+00 rms(broyden)= 0.60929E+00
rms(prec ) = 0.68533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8122
3.6917 2.1890 1.3587 1.3587 0.7261 0.7261 0.7074 0.7074 0.3450 0.3450
0.4025 0.1346 0.2942 0.2330 0.1853 0.2036 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.28433826
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399448.99393302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.63007171
PAW double counting = 62237.49011318 -60616.58829001
entropy T*S EENTRO = -0.01346361
eigenvalues EBANDS = -2485.91806994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.84177917 eV
energy without entropy = -402.82831556 energy(sigma->0) = -402.83729130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12579
total energy-change (2. order) :-0.4047343E+01 (-0.1794261E+00)
number of electron 674.0000014 magnetization 26.3920149
augmentation part 200.1834209 magnetization 17.7646808
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.384593 electrons x Angstroem
Tr[quadrupol] -14399.178811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004327 eV
added-field ion interaction 17.292747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72492E+00 rms(broyden)= 0.72491E+00
rms(prec ) = 0.88853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8970
5.2250 2.2812 1.4512 1.4512 0.7314 0.7314 0.7252 0.7252 0.5360 0.3449
0.3449 0.3411 0.3099 0.1346 0.2286 0.2054 0.1857 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.94060203
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399477.75974949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.81869902
PAW double counting = 62120.27302190 -60498.51056464
entropy T*S EENTRO = -0.02258756
eigenvalues EBANDS = -2449.89599753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.88912201 eV
energy without entropy = -406.86653445 energy(sigma->0) = -406.88159282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12188
total energy-change (2. order) :-0.2180478E+01 (-0.1042302E+00)
number of electron 674.0000014 magnetization 23.0932214
augmentation part 200.0350131 magnetization 16.5311687
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.198671 electrons x Angstroem
Tr[quadrupol] -14401.137332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001155 eV
added-field ion interaction 7.747467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76469E+00 rms(broyden)= 0.76469E+00
rms(prec ) = 0.93015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8938
5.7039 2.3555 1.4906 1.4906 0.7357 0.7357 0.7386 0.7386 0.5376 0.3449
0.3449 0.3277 0.3277 0.1346 0.2266 0.2065 0.1866 0.1929 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.39849495
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399514.32485300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.23168836
PAW double counting = 62027.20787403 -60405.02053938
entropy T*S EENTRO = -0.02309839
eigenvalues EBANDS = -2404.80662038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06959955 eV
energy without entropy = -409.04650115 energy(sigma->0) = -409.06190008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11535
total energy-change (2. order) :-0.1260347E+01 (-0.4726697E-01)
number of electron 674.0000014 magnetization 23.0618248
augmentation part 199.9616499 magnetization 17.9769090
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.032528 electrons x Angstroem
Tr[quadrupol] -14403.021074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 1.171427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69740E+00 rms(broyden)= 0.69740E+00
rms(prec ) = 0.83784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8504
5.6963 2.3533 1.4893 1.4893 0.7358 0.7358 0.7383 0.7383 0.5401 0.3449
0.3449 0.3282 0.3282 0.1346 0.2264 0.2069 0.1869 0.1936 0.1720 0.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82357876
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399544.79614826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.16507986
PAW double counting = 61947.45260976 -60324.93250648
entropy T*S EENTRO = -0.01863757
eigenvalues EBANDS = -2368.29137712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.32994677 eV
energy without entropy = -410.31130920 energy(sigma->0) = -410.32373425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.2593104E-01 (-0.2036104E-02)
number of electron 674.0000014 magnetization 23.1945008
augmentation part 199.9593215 magnetization 18.1304321
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.050500 electrons x Angstroem
Tr[quadrupol] -14403.241910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 3.928114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68278E+00 rms(broyden)= 0.68278E+00
rms(prec ) = 0.81538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8196
5.6929 2.3607 1.4884 1.4884 0.7356 0.7356 0.7393 0.7393 0.5430 0.3449
0.3449 0.3282 0.3282 0.1346 0.2269 0.2064 0.1864 0.1940 0.1699 0.1118
0.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.58022159
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399545.10718635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.12332372
PAW double counting = 61946.81447800 -60324.29924777
entropy T*S EENTRO = -0.01932319
eigenvalues EBANDS = -2370.71559808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35587780 eV
energy without entropy = -410.33655462 energy(sigma->0) = -410.34943674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) : 0.2270630E-01 (-0.4631508E-03)
number of electron 674.0000014 magnetization 22.0984083
augmentation part 199.9562317 magnetization 16.9686588
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.086227 electrons x Angstroem
Tr[quadrupol] -14403.377176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 8.507972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65068E+00 rms(broyden)= 0.65068E+00
rms(prec ) = 0.76490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8465
6.0334 2.3909 1.4959 1.4959 0.7338 0.7338 0.7193 0.7193 0.5351 0.5351
0.5783 0.3448 0.3448 0.3279 0.3279 0.1346 0.2227 0.2227 0.1848 0.1989
0.1957 0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.15993717
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399544.79074470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.11193367
PAW double counting = 61953.48524367 -60330.98128174
entropy T*S EENTRO = -0.02108048
eigenvalues EBANDS = -2375.56463336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.33317150 eV
energy without entropy = -410.31209102 energy(sigma->0) = -410.32614467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11823
total energy-change (2. order) :-0.5027940E+00 (-0.2327178E-02)
number of electron 674.0000014 magnetization 22.0942655
augmentation part 199.9569062 magnetization 17.5187275
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.019250 electrons x Angstroem
Tr[quadrupol] -14403.592754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.267626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67785E+00 rms(broyden)= 0.67785E+00
rms(prec ) = 0.79157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8098
6.0018 2.3829 1.4929 1.4929 0.7352 0.7352 0.7189 0.7189 0.5812 0.4644
0.4644 0.3448 0.3448 0.3282 0.3282 0.1346 0.2284 0.2284 0.2019 0.1851
0.1944 0.1710 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91979770
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399550.50703772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61731223
PAW double counting = 61919.46027159 -60296.94698833
entropy T*S EENTRO = -0.01769138
eigenvalues EBANDS = -2362.62908383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83596548 eV
energy without entropy = -410.81827409 energy(sigma->0) = -410.83006835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) : 0.5185835E-01 (-0.1159990E-03)
number of electron 674.0000014 magnetization 21.6860915
augmentation part 199.9575048 magnetization 17.1083624
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.011797 electrons x Angstroem
Tr[quadrupol] -14403.617945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.565658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68114E+00 rms(broyden)= 0.68114E+00
rms(prec ) = 0.79785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7877
6.0504 2.3849 1.4963 1.4963 0.7341 0.7341 0.7079 0.7079 0.5538 0.5538
0.5970 0.3448 0.3448 0.3276 0.3276 0.1346 0.2214 0.2214 0.1845 0.1965
0.1965 0.1428 0.1235 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.21783679
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399550.53453968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.67411491
PAW double counting = 61919.35508374 -60296.84480602
entropy T*S EENTRO = -0.01758487
eigenvalues EBANDS = -2361.90166628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.78410713 eV
energy without entropy = -410.76652226 energy(sigma->0) = -410.77824551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13751
total energy-change (2. order) : 0.2050095E-01 (-0.1417812E-02)
number of electron 674.0000014 magnetization 23.7115798
augmentation part 199.9376348 magnetization 19.5038829
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.051365 electrons x Angstroem
Tr[quadrupol] -14404.052097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 2.003060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59769E+00 rms(broyden)= 0.59769E+00
rms(prec ) = 0.63071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8509
6.3763 1.9851 2.2177 1.4593 1.4593 0.7598 0.7598 0.6933 0.6933 0.6771
0.5323 0.5323 0.3445 0.3445 0.3633 0.3633 0.1346 0.2777 0.2777 0.2301
0.2044 0.1854 0.1931 0.1468 0.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65516500
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399557.93609627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55216300
PAW double counting = 61907.34479844 -60284.83896020
entropy T*S EENTRO = -0.01828813
eigenvalues EBANDS = -2355.78984229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76360617 eV
energy without entropy = -410.74531804 energy(sigma->0) = -410.75751013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16956
total energy-change (2. order) :-0.5911830E+00 (-0.1163728E-01)
number of electron 674.0000014 magnetization 24.8571381
augmentation part 199.9954523 magnetization 19.2834120
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.027076 electrons x Angstroem
Tr[quadrupol] -14402.582715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.975091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82204E+00 rms(broyden)= 0.82203E+00
rms(prec ) = 0.10434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8619
6.3473 2.8541 2.1969 1.4654 1.4654 0.7754 0.7754 0.6708 0.6542 0.6542
0.5572 0.5572 0.3444 0.3444 0.3795 0.3795 0.3006 0.3006 0.1346 0.2292
0.2292 0.2034 0.1853 0.1939 0.1485 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67706987
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399539.93310201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.43253282
PAW double counting = 62011.98475740 -60389.81168848
entropy T*S EENTRO = -0.01425861
eigenvalues EBANDS = -2370.95755448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35478922 eV
energy without entropy = -411.34053061 energy(sigma->0) = -411.35003635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15058
total energy-change (2. order) : 0.1201174E+01 (-0.2874616E-02)
number of electron 674.0000014 magnetization 24.7185487
augmentation part 199.9977576 magnetization 18.5182726
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.048383 electrons x Angstroem
Tr[quadrupol] -14402.214197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -1.598057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85450E+00 rms(broyden)= 0.85450E+00
rms(prec ) = 0.11086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8584
6.2974 3.4114 2.1987 1.4738 1.4738 0.7870 0.7870 0.5933 0.5933 0.6543
0.6389 0.6389 0.3463 0.3463 0.3566 0.3566 0.3087 0.3087 0.1346 0.2266
0.2266 0.2267 0.2052 0.1855 0.1924 0.1471 0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.05405714
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399537.04265615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79104555
PAW double counting = 62062.14052524 -60440.01492639
entropy T*S EENTRO = -0.01715875
eigenvalues EBANDS = -2373.33195588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15361497 eV
energy without entropy = -410.13645622 energy(sigma->0) = -410.14789539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) : 0.2956471E+00 (-0.6847103E-04)
number of electron 674.0000014 magnetization 26.0424364
augmentation part 199.9971136 magnetization 19.9203545
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.045534 electrons x Angstroem
Tr[quadrupol] -14402.254488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -1.503949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85280E+00 rms(broyden)= 0.85280E+00
rms(prec ) = 0.11046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
6.3749 4.8856 2.2080 1.4889 1.4889 0.8266 0.8266 0.6735 0.6735 0.6914
0.6631 0.6631 0.4294 0.4294 0.3446 0.3446 0.3763 0.3763 0.1346 0.2827
0.2827 0.2340 0.2340 0.2040 0.1854 0.1934 0.1479 0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.14817311
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399537.13923251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.07227304
PAW double counting = 62056.78897198 -60434.65889910
entropy T*S EENTRO = -0.01670892
eigenvalues EBANDS = -2373.31999970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85796784 eV
energy without entropy = -409.84125891 energy(sigma->0) = -409.85239820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16268
total energy-change (2. order) : 0.2502259E+00 (-0.2913464E-02)
number of electron 674.0000014 magnetization 28.1977068
augmentation part 200.0016278 magnetization 21.3398579
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.084923 electrons x Angstroem
Tr[quadrupol] -14402.004488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -2.804930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89073E+00 rms(broyden)= 0.89073E+00
rms(prec ) = 0.11653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9880
6.9522 6.4269 2.1967 1.4939 1.4939 0.9653 0.9653 0.7312 0.7312 0.7369
0.6953 0.6953 0.4550 0.4550 0.3447 0.3447 0.4052 0.4052 0.1346 0.2868
0.2868 0.2365 0.2365 0.2038 0.1940 0.1850 0.1847 0.1477 0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84704097
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399536.97878376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.49874206
PAW double counting = 62106.49872595 -60484.34229384
entropy T*S EENTRO = -0.02129000
eigenvalues EBANDS = -2372.37733762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60774198 eV
energy without entropy = -409.58645197 energy(sigma->0) = -409.60064531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17645
total energy-change (2. order) : 0.6230827E+00 (-0.8800737E-02)
number of electron 674.0000014 magnetization 32.3226094
augmentation part 200.0219018 magnetization 24.1987165
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.169709 electrons x Angstroem
Tr[quadrupol] -14401.771139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000843 eV
added-field ion interaction -4.592656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97174E+00 rms(broyden)= 0.97173E+00
rms(prec ) = 0.12835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
9.4127 6.2407 2.1691 1.4864 1.4864 1.1031 1.1031 0.7404 0.7404 0.7507
0.7096 0.7096 0.4588 0.4588 0.3447 0.3447 0.4184 0.4184 0.3004 0.3004
0.1346 0.2403 0.2403 0.2266 0.2045 0.1925 0.1859 0.1849 0.1479 0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.05868370
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399537.74946880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.46302306
PAW double counting = 62194.01107075 -60571.87910190
entropy T*S EENTRO = -0.02511108
eigenvalues EBANDS = -2370.13120931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98465932 eV
energy without entropy = -408.95954824 energy(sigma->0) = -408.97628896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17909
total energy-change (2. order) : 0.1533471E+01 (-0.2486336E-01)
number of electron 674.0000014 magnetization 25.0925848
augmentation part 200.0594739 magnetization 15.0637431
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.265787 electrons x Angstroem
Tr[quadrupol] -14400.935876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002067 eV
added-field ion interaction -6.399706 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11720E+01 rms(broyden)= 0.11720E+01
rms(prec ) = 0.15454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9625
7.2034 5.6543 2.1827 1.5300 1.5300 1.0888 0.9998 0.9998 0.7336 0.7336
0.8133 0.7088 0.7088 0.4486 0.4486 0.5185 0.3447 0.3447 0.3898 0.1346
0.3150 0.2977 0.2524 0.2524 0.2309 0.2041 0.1854 0.1932 0.1478 0.1788
0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.25041018
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399534.27292878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.56280910
PAW double counting = 62353.42596497 -60731.46499322
entropy T*S EENTRO = -0.01201925
eigenvalues EBANDS = -2372.20788532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.45118804 eV
energy without entropy = -407.43916880 energy(sigma->0) = -407.44718163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.1433425E+01 (-0.6466213E-01)
number of electron 674.0000014 magnetization 18.4544846
augmentation part 199.9784287 magnetization 11.6922968
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.244405 electrons x Angstroem
Tr[quadrupol] -14403.225006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001748 eV
added-field ion interaction -5.884871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90328E+00 rms(broyden)= 0.90327E+00
rms(prec ) = 0.11760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
8.2615 3.5373 3.5373 2.1437 1.5662 1.5662 1.0801 1.0801 0.7389 0.7389
0.8610 0.7116 0.7116 0.4499 0.4499 0.5185 0.4373 0.3447 0.3447 0.3642
0.3059 0.1346 0.2657 0.2657 0.2415 0.2315 0.2041 0.1854 0.1932 0.1478
0.1763 0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.76556423
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399557.25995712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.47875452
PAW double counting = 62128.41770846 -60506.11577909
entropy T*S EENTRO = -0.02048009
eigenvalues EBANDS = -2349.41787827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.88461309 eV
energy without entropy = -408.86413300 energy(sigma->0) = -408.87778639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2236709E+01 (-0.3494334E-01)
number of electron 674.0000014 magnetization 8.8529066
augmentation part 199.9251019 magnetization 4.9377568
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.290441 electrons x Angstroem
Tr[quadrupol] -14405.859330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002468 eV
added-field ion interaction -6.993342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69765E+00 rms(broyden)= 0.69763E+00
rms(prec ) = 0.82451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
10.9467 4.2030 4.2030 2.0493 1.6367 1.6367 1.1147 1.1147 0.7444 0.7444
0.8458 0.6800 0.6800 0.5861 0.5861 0.4473 0.4473 0.3447 0.3447 0.3489
0.3489 0.1346 0.2831 0.2831 0.2307 0.2495 0.2442 0.2041 0.1854 0.1932
0.1478 0.1768 0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.65637247
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399585.69099546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.75994665
PAW double counting = 61986.51962556 -60364.04941606
entropy T*S EENTRO = -0.01694533
eigenvalues EBANDS = -2319.56736396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.12132187 eV
energy without entropy = -411.10437654 energy(sigma->0) = -411.11567342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2767626E+01 (-0.4749467E-01)
number of electron 674.0000014 magnetization -2.1096262
augmentation part 199.9407335 magnetization -3.4729162
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.279414 electrons x Angstroem
Tr[quadrupol] -14408.789581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002284 eV
added-field ion interaction -5.894161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54087E+00 rms(broyden)= 0.54084E+00
rms(prec ) = 0.55882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
15.3728 3.8219 3.8219 1.9589 1.7687 1.7687 1.0507 1.0507 0.7466 0.7466
0.8580 0.6856 0.6856 0.6326 0.6326 0.4442 0.4442 0.3447 0.3447 0.3606
0.3606 0.2962 0.2962 0.1346 0.2617 0.2372 0.2318 0.2169 0.2042 0.1854
0.1932 0.1478 0.1763 0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.75573720
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399608.17685625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68751486
PAW double counting = 61779.22498424 -60156.59966143
entropy T*S EENTRO = 0.01156796
eigenvalues EBANDS = -2298.05968842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88894756 eV
energy without entropy = -413.90051552 energy(sigma->0) = -413.89280355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.5920888E+00 (-0.7428985E-01)
number of electron 674.0000014 magnetization -2.2159698
augmentation part 200.0738688 magnetization -1.2677188
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.130172 electrons x Angstroem
Tr[quadrupol] -14411.867696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000496 eV
added-field ion interaction -2.745939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84958E+00 rms(broyden)= 0.84955E+00
rms(prec ) = 0.10258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
15.2003 3.7295 3.7295 1.9602 1.7748 1.7748 1.0353 1.0353 0.8566 0.7455
0.7455 0.7281 0.7281 0.5543 0.5543 0.4461 0.4461 0.3447 0.3447 0.3567
0.3396 0.2870 0.2870 0.2672 0.1346 0.2311 0.2227 0.2227 0.2052 0.2026
0.1934 0.1854 0.1478 0.1774 0.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90574807
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399627.97338136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08761898
PAW double counting = 61484.41661616 -59861.85217648
entropy T*S EENTRO = 0.00811464
eigenvalues EBANDS = -2281.34103057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48103631 eV
energy without entropy = -414.48915095 energy(sigma->0) = -414.48374119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16569
total energy-change (2. order) : 0.6686371E+00 (-0.2759752E-02)
number of electron 674.0000014 magnetization -0.6940267
augmentation part 200.0572322 magnetization 0.3325449
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.157255 electrons x Angstroem
Tr[quadrupol] -14412.339660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000723 eV
added-field ion interaction -3.786443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84261E+00 rms(broyden)= 0.84261E+00
rms(prec ) = 0.10362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
14.7215 3.6622 3.6622 1.9597 1.7741 1.7741 1.0130 1.0130 0.7440 0.7440
0.8241 0.7469 0.7469 0.5672 0.5672 0.4473 0.4473 0.3610 0.3610 0.3447
0.3447 0.3530 0.3530 0.2847 0.2847 0.1346 0.2554 0.2409 0.2310 0.0618
0.2041 0.1478 0.1933 0.1854 0.1751 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86501587
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399637.80320681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78677482
PAW double counting = 61481.19111210 -59858.72583832
entropy T*S EENTRO = 0.00734333
eigenvalues EBANDS = -2270.40105445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81239920 eV
energy without entropy = -413.81974253 energy(sigma->0) = -413.81484698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15711
total energy-change (2. order) :-0.1020703E+00 (-0.2510812E-02)
number of electron 674.0000014 magnetization 2.8433712
augmentation part 200.0214091 magnetization 3.5756017
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.215209 electrons x Angstroem
Tr[quadrupol] -14412.343491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001355 eV
added-field ion interaction -5.181870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74729E+00 rms(broyden)= 0.74729E+00
rms(prec ) = 0.91841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
14.4503 3.4577 3.4577 1.9428 1.8258 1.8258 0.8201 0.8201 0.9372 0.9372
0.8552 0.8552 0.7350 0.7350 0.7580 0.6154 0.6154 0.4424 0.4424 0.3447
0.3447 0.3644 0.3644 0.2934 0.2934 0.1346 0.2616 0.2400 0.2400 0.2309
0.0618 0.2041 0.1932 0.1854 0.1478 0.1767 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.46895706
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399642.98560711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.65425978
PAW double counting = 61529.26218085 -59906.90123800
entropy T*S EENTRO = 0.00921157
eigenvalues EBANDS = -2263.68968788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91446946 eV
energy without entropy = -413.92368104 energy(sigma->0) = -413.91753999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17915
total energy-change (2. order) :-0.1037660E+01 (-0.2594850E-01)
number of electron 674.0000014 magnetization 4.9005856
augmentation part 199.9574697 magnetization 4.9045529
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.429937 electrons x Angstroem
Tr[quadrupol] -14412.659194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005408 eV
added-field ion interaction -10.352163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50950E+00 rms(broyden)= 0.50950E+00
rms(prec ) = 0.60507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1115
14.8918 3.5262 3.5262 1.8846 1.8635 1.8635 1.0467 1.0467 1.0983 1.0983
0.7759 0.7759 0.6974 0.6974 0.7205 0.6189 0.6189 0.4413 0.4413 0.3447
0.3447 0.3937 0.3937 0.3092 0.3092 0.2875 0.1346 0.0618 0.2477 0.2477
0.2318 0.2270 0.2041 0.1932 0.1854 0.1478 0.1766 0.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.29461134
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399654.31984219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54907083
PAW double counting = 61668.51302732 -60046.57049695
entropy T*S EENTRO = 0.00542186
eigenvalues EBANDS = -2246.69137608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95212961 eV
energy without entropy = -414.95755147 energy(sigma->0) = -414.95393689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17890
total energy-change (2. order) :-0.6915305E+00 (-0.1706250E-01)
number of electron 674.0000014 magnetization 5.1524334
augmentation part 199.9355840 magnetization 4.5724041
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.615111 electrons x Angstroem
Tr[quadrupol] -14412.892070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011069 eV
added-field ion interaction -12.975580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35597E+00 rms(broyden)= 0.35596E+00
rms(prec ) = 0.38566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
16.1962 3.4938 3.4938 1.9629 1.9629 1.6407 1.2806 1.2806 1.0661 1.0661
0.7392 0.7392 0.6889 0.6889 0.6860 0.6860 0.6860 0.4411 0.4411 0.5025
0.3447 0.3447 0.3772 0.3772 0.3092 0.2862 0.1346 0.0618 0.2690 0.2511
0.2417 0.2310 0.2041 0.1854 0.1931 0.1960 0.1478 0.1765 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.66553287
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399654.46782007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79277157
PAW double counting = 61781.26951644 -60159.65525004
entropy T*S EENTRO = 0.00427482
eigenvalues EBANDS = -2243.52014001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64366015 eV
energy without entropy = -415.64793497 energy(sigma->0) = -415.64508509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16234
total energy-change (2. order) :-0.1747118E+00 (-0.3066902E-02)
number of electron 674.0000014 magnetization 4.9571741
augmentation part 199.9747731 magnetization 4.2782330
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.610837 electrons x Angstroem
Tr[quadrupol] -14412.433233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010916 eV
added-field ion interaction -12.885421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31184E+00 rms(broyden)= 0.31184E+00
rms(prec ) = 0.33169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
17.9657 3.3804 3.3804 2.1350 2.1350 1.4681 1.4681 1.4462 1.0016 1.0016
0.7501 0.7501 0.7204 0.7204 0.7494 0.7494 0.6086 0.4419 0.4419 0.5046
0.5046 0.3447 0.3447 0.3558 0.3558 0.2887 0.2887 0.1346 0.0618 0.2638
0.2418 0.2418 0.2309 0.2041 0.1478 0.1933 0.1764 0.1854 0.1858 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.75584521
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399637.79750577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49311767
PAW double counting = 61819.51332452 -60198.19307060
entropy T*S EENTRO = 0.00589296
eigenvalues EBANDS = -2259.86343026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81837199 eV
energy without entropy = -415.82426495 energy(sigma->0) = -415.82033631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15565
total energy-change (2. order) :-0.2247813E+00 (-0.1960363E-02)
number of electron 674.0000014 magnetization 4.2243262
augmentation part 200.0125691 magnetization 3.5214190
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.585744 electrons x Angstroem
Tr[quadrupol] -14411.846484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010037 eV
added-field ion interaction -12.356094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26996E+00 rms(broyden)= 0.26996E+00
rms(prec ) = 0.28876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2197
20.2620 3.1962 3.1962 2.4232 2.4232 1.5448 1.5448 1.4039 0.9116 0.9116
0.8392 0.8392 0.8325 0.8325 0.7183 0.7183 0.6036 0.6036 0.5977 0.4419
0.4419 0.3447 0.3447 0.3683 0.3683 0.3130 0.3069 0.1346 0.0618 0.2760
0.2477 0.2477 0.2312 0.2303 0.2041 0.1478 0.1932 0.1854 0.1762 0.1809
0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.28605106
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399617.37464792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13960676
PAW double counting = 61850.65849318 -60229.53673412
entropy T*S EENTRO = 0.00679400
eigenvalues EBANDS = -2280.49017055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04315332 eV
energy without entropy = -416.04994732 energy(sigma->0) = -416.04541799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15247
total energy-change (2. order) :-0.1467474E+00 (-0.1429946E-02)
number of electron 674.0000014 magnetization 3.8635561
augmentation part 200.0386873 magnetization 3.2698763
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.528945 electrons x Angstroem
Tr[quadrupol] -14411.265556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008185 eV
added-field ion interaction -11.157947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24726E+00 rms(broyden)= 0.24726E+00
rms(prec ) = 0.27797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
20.8901 3.1576 3.1576 2.5405 2.5405 1.5721 1.5721 1.4694 0.9355 0.9355
0.8274 0.8274 0.8678 0.8678 0.7172 0.7172 0.6274 0.6274 0.6105 0.4418
0.4418 0.3447 0.3447 0.4105 0.3665 0.3665 0.0618 0.1346 0.3030 0.2774
0.2774 0.2466 0.2379 0.2379 0.2306 0.2041 0.1478 0.1932 0.1854 0.1761
0.1794 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.48604984
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399597.39842456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87206172
PAW double counting = 61860.00812131 -60238.98267435
entropy T*S EENTRO = 0.00588965
eigenvalues EBANDS = -2301.44837859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18990070 eV
energy without entropy = -416.19579035 energy(sigma->0) = -416.19186392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14253
total energy-change (2. order) :-0.1175399E+00 (-0.8430681E-03)
number of electron 674.0000014 magnetization 3.6340723
augmentation part 200.0524095 magnetization 3.0771830
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.491903 electrons x Angstroem
Tr[quadrupol] -14409.890774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007079 eV
added-field ion interaction -25.053167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21820E+00 rms(broyden)= 0.21819E+00
rms(prec ) = 0.24662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
21.1182 3.1186 3.1186 2.6063 2.6063 1.6110 1.6110 1.6023 0.9696 0.9696
0.9591 0.9591 0.8036 0.8036 0.7100 0.7100 0.6991 0.6991 0.6034 0.5839
0.4417 0.4417 0.3447 0.3447 0.3822 0.3822 0.3367 0.2916 0.2916 0.1346
0.0618 0.2693 0.2437 0.2437 0.2317 0.2301 0.2041 0.1478 0.1932 0.1854
0.1762 0.1799 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.59193657
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399576.76571793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65946697
PAW double counting = 61873.05441366 -60252.04159840
entropy T*S EENTRO = 0.00534200
eigenvalues EBANDS = -2308.07873772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30744059 eV
energy without entropy = -416.31278259 energy(sigma->0) = -416.30922126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14155
total energy-change (2. order) :-0.2016444E+00 (-0.8592392E-03)
number of electron 674.0000014 magnetization 3.0290877
augmentation part 200.0735281 magnetization 2.4708126
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.440525 electrons x Angstroem
Tr[quadrupol] -14409.011825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005677 eV
added-field ion interaction -17.178957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18130E+00 rms(broyden)= 0.18130E+00
rms(prec ) = 0.19896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
21.5993 3.0413 3.0413 2.7634 2.7634 1.7796 1.6990 1.6990 0.9847 0.9847
1.0542 1.0542 0.7927 0.7927 0.7105 0.7105 0.7356 0.7356 0.5985 0.5985
0.4418 0.4418 0.5227 0.3447 0.3447 0.3581 0.3534 0.3534 0.0618 0.1346
0.2988 0.2745 0.2745 0.2415 0.2415 0.2306 0.2340 0.2041 0.1478 0.1932
0.1854 0.1761 0.1797 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.46754821
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399546.93322988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35507086
PAW double counting = 61891.68552079 -60270.64185183
entropy T*S EENTRO = 0.00495911
eigenvalues EBANDS = -2345.71455656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50908504 eV
energy without entropy = -416.51404415 energy(sigma->0) = -416.51073808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14349
total energy-change (2. order) :-0.2652987E+00 (-0.9663709E-03)
number of electron 674.0000014 magnetization 3.1261757
augmentation part 200.1027855 magnetization 2.6448195
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.359425 electrons x Angstroem
Tr[quadrupol] -14407.451369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003779 eV
added-field ion interaction -19.378302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14418E+00 rms(broyden)= 0.14418E+00
rms(prec ) = 0.15936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
21.5660 3.0717 3.0717 3.3788 2.1618 1.3751 1.3751 0.9949 0.9949 1.0638
0.7945 0.7945 0.7226 0.7226 0.6737 0.6737 0.5570 0.5570 0.0629 0.1581
0.1581 0.3011 0.3011 0.4060 0.3708 0.3708 0.3657 0.1604 0.1696 0.1769
0.1877 0.1909 0.3035 0.2827 0.2827 0.2688 0.2413 0.2413 0.2267 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.27010089
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399512.67238130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97882740
PAW double counting = 61901.62249537 -60280.54980736
entropy T*S EENTRO = 0.00403240
eigenvalues EBANDS = -2377.69510539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77438374 eV
energy without entropy = -416.77841614 energy(sigma->0) = -416.77572787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15447
total energy-change (2. order) :-0.2045306E+00 (-0.1740111E-02)
number of electron 674.0000014 magnetization 2.8642138
augmentation part 200.1385433 magnetization 2.2942798
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.240941 electrons x Angstroem
Tr[quadrupol] -14405.426837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001698 eV
added-field ion interaction -12.990248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11026E+00 rms(broyden)= 0.11026E+00
rms(prec ) = 0.11265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
21.9241 3.0603 3.0603 3.4038 2.1964 1.4317 1.4317 1.1752 0.9937 0.9937
0.7897 0.7897 0.7254 0.7254 0.7135 0.5646 0.5646 0.6462 0.5907 0.1810
0.1810 0.0535 0.3725 0.3725 0.3681 0.3450 0.2822 0.2822 0.2865 0.2865
0.1616 0.1666 0.1766 0.1875 0.1905 0.2796 0.2522 0.2418 0.2372 0.2267
0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.66023568
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399462.58305886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64285726
PAW double counting = 61941.79235127 -60320.81265501
entropy T*S EENTRO = 0.00450578
eigenvalues EBANDS = -2433.95060473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97891434 eV
energy without entropy = -416.98342012 energy(sigma->0) = -416.98041627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11708
total energy-change (2. order) :-0.1589619E+00 (-0.2386994E-03)
number of electron 674.0000014 magnetization 2.7449997
augmentation part 200.1456568 magnetization 2.2068323
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.230199 electrons x Angstroem
Tr[quadrupol] -14405.033351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001550 eV
added-field ion interaction -12.411114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97233E-01 rms(broyden)= 0.97232E-01
rms(prec ) = 0.98412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
21.9444 3.4377 3.0052 3.0052 2.1017 1.5673 1.4618 1.4618 0.9852 0.9852
0.8073 0.8073 0.9170 0.7552 0.7552 0.6397 0.6397 0.5632 0.5632 0.1948
0.1948 0.0535 0.3761 0.3761 0.3810 0.3527 0.2644 0.2644 0.3045 0.3045
0.1616 0.1667 0.1766 0.1877 0.1906 0.2795 0.2700 0.2525 0.2399 0.2399
0.2266 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.23951810
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399453.10847755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45176137
PAW double counting = 61948.03368248 -60327.07792963
entropy T*S EENTRO = 0.00413140
eigenvalues EBANDS = -2443.94801668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13787625 eV
energy without entropy = -417.14200765 energy(sigma->0) = -417.13925339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11603
total energy-change (2. order) :-0.8018690E-01 (-0.2448928E-03)
number of electron 674.0000014 magnetization 2.4711316
augmentation part 200.1508873 magnetization 1.9338920
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.206841 electrons x Angstroem
Tr[quadrupol] -14404.382217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001252 eV
added-field ion interaction -11.151751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95800E-01 rms(broyden)= 0.95799E-01
rms(prec ) = 0.96761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
21.9432 3.5019 2.7924 2.7924 2.2210 2.2210 1.3874 1.3874 0.9076 0.9076
0.9502 0.9502 0.9917 0.7994 0.7994 0.6500 0.6500 0.5438 0.5438 0.4957
0.0589 0.1817 0.1817 0.2944 0.2944 0.3778 0.3778 0.3751 0.3514 0.3138
0.1620 0.1659 0.1767 0.1877 0.1907 0.2888 0.2888 0.2713 0.2427 0.2427
0.2361 0.2267 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.49917990
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399439.48946964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34387525
PAW double counting = 61964.35701711 -60343.45757904
entropy T*S EENTRO = 0.00416714
eigenvalues EBANDS = -2458.74270816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21806316 eV
energy without entropy = -417.22223030 energy(sigma->0) = -417.21945220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11554
total energy-change (2. order) :-0.3886454E-01 (-0.2242755E-03)
number of electron 674.0000014 magnetization 1.6143528
augmentation part 200.1513747 magnetization 1.1172838
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.168873 electrons x Angstroem
Tr[quadrupol] -14403.737706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000834 eV
added-field ion interaction -8.600906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94638E-01 rms(broyden)= 0.94637E-01
rms(prec ) = 0.97804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
22.3167 3.5943 2.7195 2.7195 2.6371 2.6371 1.3104 1.3104 0.9871 0.9871
0.8689 0.8689 1.0429 0.8748 0.8748 0.6893 0.6893 0.5142 0.5142 0.5809
0.0637 0.1726 0.1726 0.3035 0.3035 0.4073 0.3797 0.3797 0.3622 0.3622
0.2967 0.2967 0.1626 0.1642 0.1767 0.1877 0.1907 0.2837 0.2715 0.2420
0.2420 0.2261 0.2373 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.05044158
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399425.27846468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28907389
PAW double counting = 61976.67147187 -60355.81755246
entropy T*S EENTRO = 0.00374601
eigenvalues EBANDS = -2475.44309818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25692770 eV
energy without entropy = -417.26067370 energy(sigma->0) = -417.25817636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12303
total energy-change (2. order) :-0.1260369E+00 (-0.3720781E-03)
number of electron 674.0000014 magnetization 0.9564964
augmentation part 200.1589871 magnetization 0.6317113
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.121487 electrons x Angstroem
Tr[quadrupol] -14403.144478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -5.825001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88076E-01 rms(broyden)= 0.88074E-01
rms(prec ) = 0.10858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0872
14.5770 2.6730 2.6730 3.3075 2.3579 2.3579 1.0792 1.0792 1.0282 1.0282
0.8764 0.7699 0.7699 0.7396 0.7396 0.6376 0.6376 0.5694 0.5694 0.0716
0.0716 0.4103 0.1198 0.3844 0.3533 0.1597 0.3192 0.3192 0.1762 0.1768
0.1920 0.2027 0.2973 0.2845 0.2690 0.2690 0.2283 0.2394 0.2394 0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.82674926
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399410.40242533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14054395
PAW double counting = 61969.50705920 -60348.66979048
entropy T*S EENTRO = 0.00262843
eigenvalues EBANDS = -2493.05518392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38296462 eV
energy without entropy = -417.38559306 energy(sigma->0) = -417.38384077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.5440258E-01 (-0.2494975E-03)
number of electron 674.0000014 magnetization 0.5313225
augmentation part 200.1677184 magnetization 0.3548506
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.110476 electrons x Angstroem
Tr[quadrupol] -14403.010574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction -4.967433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67359E-01 rms(broyden)= 0.67359E-01
rms(prec ) = 0.87530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
14.5174 3.9772 2.7675 2.7675 2.3784 2.2271 1.0586 1.0586 1.0465 1.0465
0.9917 0.7765 0.7765 0.7800 0.7800 0.6184 0.6184 0.5776 0.5776 0.0640
0.0640 0.4239 0.4239 0.3681 0.3488 0.3488 0.1537 0.1537 0.3121 0.1764
0.1779 0.1924 0.2051 0.2882 0.2882 0.2685 0.2685 0.2384 0.2384 0.2302
0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.68439197
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399405.36182854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07676782
PAW double counting = 61948.17793189 -60327.28391311
entropy T*S EENTRO = 0.00184649
eigenvalues EBANDS = -2499.00001798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43736720 eV
energy without entropy = -417.43921369 energy(sigma->0) = -417.43798270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.5119499E-01 (-0.1947392E-03)
number of electron 674.0000014 magnetization 0.3282776
augmentation part 200.1722816 magnetization 0.2383763
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.082083 electrons x Angstroem
Tr[quadrupol] -14402.380480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000197 eV
added-field ion interaction -3.445878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56735E-01 rms(broyden)= 0.56734E-01
rms(prec ) = 0.73893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1042
14.8227 4.4681 2.7715 2.7715 2.4302 2.1510 1.0329 1.0329 1.1097 1.0387
1.0387 0.8527 0.8527 0.7950 0.7950 0.6354 0.6354 0.6067 0.6067 0.5390
0.0649 0.0649 0.4729 0.3754 0.3754 0.3593 0.1517 0.1527 0.1746 0.1763
0.3125 0.1921 0.2044 0.2886 0.2886 0.2729 0.2729 0.2531 0.2263 0.2386
0.2386 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.20610710
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399392.04353973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01502421
PAW double counting = 61945.96935876 -60325.07350863
entropy T*S EENTRO = 0.00155881
eigenvalues EBANDS = -2513.83101697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48856218 eV
energy without entropy = -417.49012099 energy(sigma->0) = -417.48908179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10841
total energy-change (2. order) :-0.3140067E-01 (-0.8896212E-04)
number of electron 674.0000014 magnetization 0.0622490
augmentation part 200.1732123 magnetization 0.0216543
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.066928 electrons x Angstroem
Tr[quadrupol] -14402.043746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -2.809662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56334E-01 rms(broyden)= 0.56334E-01
rms(prec ) = 0.76218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
15.8497 4.9772 2.7229 2.7229 2.4445 2.2066 1.0801 1.0801 1.1565 0.9590
0.9590 0.9544 0.9544 0.8575 0.8575 0.6994 0.6994 0.6152 0.6152 0.5458
0.5458 0.0659 0.0659 0.3892 0.3728 0.3586 0.1526 0.1526 0.3331 0.1740
0.1763 0.1921 0.2036 0.3054 0.2874 0.2874 0.2758 0.2758 0.2507 0.2273
0.2384 0.2384 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84238963
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399385.57580367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98283259
PAW double counting = 61943.40055126 -60322.50774573
entropy T*S EENTRO = 0.00148886
eigenvalues EBANDS = -2520.93113007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51996285 eV
energy without entropy = -417.52145172 energy(sigma->0) = -417.52045914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11202
total energy-change (2. order) :-0.3555295E-01 (-0.1041108E-03)
number of electron 674.0000014 magnetization -0.2649008
augmentation part 200.1755212 magnetization -0.2440641
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.058663 electrons x Angstroem
Tr[quadrupol] -14401.761232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -2.462666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58135E-01 rms(broyden)= 0.58134E-01
rms(prec ) = 0.80937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
16.6617 5.5678 2.7332 2.7332 2.4273 2.3485 1.3944 1.0839 1.0839 1.2248
1.0424 1.0424 0.7317 0.7317 0.7467 0.7467 0.7634 0.7634 0.5999 0.5999
0.5601 0.0651 0.0651 0.4491 0.3789 0.3789 0.3598 0.1482 0.1549 0.1741
0.1763 0.3152 0.1920 0.2034 0.2947 0.2877 0.2877 0.2779 0.2572 0.2507
0.2272 0.2372 0.2372 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18941556
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399379.71996385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93778640
PAW double counting = 61938.85044932 -60317.96052838
entropy T*S EENTRO = 0.00152548
eigenvalues EBANDS = -2527.12165460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55551580 eV
energy without entropy = -417.55704129 energy(sigma->0) = -417.55602430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11643
total energy-change (2. order) :-0.6747316E-01 (-0.1428765E-03)
number of electron 674.0000014 magnetization -0.2514043
augmentation part 200.1794180 magnetization -0.1573771
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.054638 electrons x Angstroem
Tr[quadrupol] -14401.519497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction -2.293713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65831E-01 rms(broyden)= 0.65831E-01
rms(prec ) = 0.92596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9852
9.8279 4.5917 2.2372 2.2372 2.4328 1.9134 1.4227 1.4227 0.9741 0.9741
0.8844 0.8264 0.8264 0.6734 0.6734 0.5861 0.5861 0.6179 0.5316 0.0614
0.0614 0.4642 0.4005 0.3640 0.3472 0.1444 0.3163 0.1584 0.1755 0.1755
0.1901 0.2971 0.2799 0.2755 0.2673 0.2476 0.2380 0.2380 0.2290 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35838246
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399374.50414859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85900614
PAW double counting = 61930.79329402 -60309.90557358
entropy T*S EENTRO = 0.00157557
eigenvalues EBANDS = -2532.49297925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62298896 eV
energy without entropy = -417.62456453 energy(sigma->0) = -417.62351415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10580
total energy-change (2. order) :-0.3056994E-01 (-0.2963952E-04)
number of electron 674.0000014 magnetization -0.1014706
augmentation part 200.1790901 magnetization -0.0134610
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.061375 electrons x Angstroem
Tr[quadrupol] -14401.485762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -2.576547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62353E-01 rms(broyden)= 0.62353E-01
rms(prec ) = 0.87918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9897
9.8273 5.0014 2.2275 2.2275 2.4582 1.8793 1.8039 1.2943 0.9703 0.9703
0.9602 0.8734 0.8734 0.6609 0.6609 0.6782 0.5868 0.5868 0.5272 0.0600
0.0600 0.4665 0.3936 0.3644 0.3472 0.3226 0.3226 0.1585 0.1585 0.1759
0.1866 0.1866 0.3007 0.2801 0.2725 0.2657 0.2475 0.2364 0.2364 0.2308
0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.07552550
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399374.22489248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82527912
PAW double counting = 61929.72135733 -60308.83493325
entropy T*S EENTRO = 0.00149409
eigenvalues EBANDS = -2532.48484349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65355890 eV
energy without entropy = -417.65505299 energy(sigma->0) = -417.65405693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11521
total energy-change (2. order) :-0.3892433E-01 (-0.7645277E-04)
number of electron 674.0000014 magnetization -0.0058889
augmentation part 200.1773750 magnetization 0.0409725
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.071894 electrons x Angstroem
Tr[quadrupol] -14401.389464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -3.018136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49953E-01 rms(broyden)= 0.49952E-01
rms(prec ) = 0.69983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0234
10.6710 5.4627 2.2720 2.2720 2.6306 2.0301 1.8536 0.9370 0.9370 1.0983
1.0983 0.9140 0.9140 0.7127 0.7127 0.7004 0.5815 0.5815 0.5470 0.5470
0.4513 0.4513 0.0474 0.0474 0.3659 0.3413 0.3413 0.1624 0.1624 0.1761
0.1866 0.2108 0.3012 0.2441 0.2441 0.2832 0.2721 0.2658 0.2329 0.2365
0.2418 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.63389520
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399373.30281077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78632994
PAW double counting = 61933.64995445 -60312.76890908
entropy T*S EENTRO = 0.00155109
eigenvalues EBANDS = -2532.95994831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69248323 eV
energy without entropy = -417.69403431 energy(sigma->0) = -417.69300026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2890042E-01 (-0.4195529E-04)
number of electron 674.0000014 magnetization 0.0621600
augmentation part 200.1759348 magnetization 0.0826697
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.081096 electrons x Angstroem
Tr[quadrupol] -14401.347717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -3.404425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45651E-01 rms(broyden)= 0.45651E-01
rms(prec ) = 0.63635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
11.2649 5.7534 2.3205 2.3205 2.6510 2.1589 1.9867 1.1711 1.1711 0.9549
0.9549 0.8783 0.8783 0.7914 0.7914 0.6507 0.6507 0.6394 0.5959 0.5959
0.0335 0.4583 0.0572 0.4077 0.4077 0.3621 0.3436 0.3360 0.1627 0.1627
0.1762 0.1884 0.2956 0.1982 0.2837 0.2746 0.2675 0.2386 0.2386 0.2488
0.2343 0.2343 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.24756523
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399373.36006106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76004856
PAW double counting = 61933.72985368 -60312.84770692
entropy T*S EENTRO = 0.00142139
eigenvalues EBANDS = -2532.51995879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72138365 eV
energy without entropy = -417.72280503 energy(sigma->0) = -417.72185744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11129
total energy-change (2. order) :-0.1661934E-01 (-0.3000983E-04)
number of electron 674.0000014 magnetization 0.1151363
augmentation part 200.1753605 magnetization 0.1117259
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.088823 electrons x Angstroem
Tr[quadrupol] -14401.307052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000231 eV
added-field ion interaction -3.728804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35634E-01 rms(broyden)= 0.35634E-01
rms(prec ) = 0.49185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
11.5081 6.2237 2.3700 2.3700 2.5032 2.5032 2.0018 1.2870 1.2870 0.9640
0.9640 1.0212 1.0212 0.8626 0.8626 0.6566 0.6566 0.6417 0.5956 0.5956
0.5097 0.0300 0.0600 0.4279 0.4279 0.3780 0.3460 0.3460 0.1627 0.1627
0.3108 0.1762 0.1853 0.2029 0.2877 0.2829 0.2704 0.2665 0.2347 0.2347
0.2473 0.2327 0.2360 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92314740
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399373.21255157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74368052
PAW double counting = 61933.88598453 -60313.00116078
entropy T*S EENTRO = 0.00146716
eigenvalues EBANDS = -2532.34602451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73800299 eV
energy without entropy = -417.73947015 energy(sigma->0) = -417.73849204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10957
total energy-change (2. order) :-0.8114391E-02 (-0.1823292E-04)
number of electron 674.0000014 magnetization 0.0902806
augmentation part 200.1754744 magnetization 0.0666254
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.094091 electrons x Angstroem
Tr[quadrupol] -14401.227490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction -4.511404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26697E-01 rms(broyden)= 0.26696E-01
rms(prec ) = 0.35642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9555
7.4450 4.4344 2.3989 2.3989 2.4294 2.4294 1.6908 1.4746 1.0367 1.0367
0.7525 0.7525 0.9220 0.6611 0.6611 0.7355 0.5379 0.5379 0.0437 0.0437
0.5007 0.5007 0.4328 0.3593 0.3593 0.3514 0.1621 0.1621 0.1764 0.1830
0.3180 0.2921 0.2787 0.2678 0.2678 0.2311 0.2311 0.2334 0.2481 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.14051914
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399372.82572436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73593028
PAW double counting = 61934.67823376 -60313.79457695
entropy T*S EENTRO = 0.00146523
eigenvalues EBANDS = -2531.94941874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74611738 eV
energy without entropy = -417.74758260 energy(sigma->0) = -417.74660579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9894
total energy-change (2. order) :-0.3966465E-02 (-0.9891812E-05)
number of electron 674.0000014 magnetization 0.0871343
augmentation part 200.1762947 magnetization 0.0650288
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.096460 electrons x Angstroem
Tr[quadrupol] -14401.211008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction -4.337193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18725E-01 rms(broyden)= 0.18725E-01
rms(prec ) = 0.24820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9890
9.0432 4.3987 2.3579 2.3579 2.4609 2.4609 1.7571 1.5108 1.0430 1.0430
0.8046 0.8046 0.9220 0.7727 0.6615 0.6615 0.5447 0.5447 0.5489 0.5489
0.0466 0.0466 0.4919 0.4027 0.3578 0.3578 0.3399 0.1621 0.1621 0.1763
0.1786 0.3040 0.2867 0.2811 0.2666 0.2628 0.2298 0.2298 0.2335 0.2399
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31471742
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399372.47587366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73218560
PAW double counting = 61933.17367663 -60312.29367080
entropy T*S EENTRO = 0.00145742
eigenvalues EBANDS = -2532.47003071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75008384 eV
energy without entropy = -417.75154126 energy(sigma->0) = -417.75056965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8755
total energy-change (2. order) :-0.2706252E-02 (-0.7026184E-05)
number of electron 674.0000014 magnetization 0.0585560
augmentation part 200.1766833 magnetization 0.0362736
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.099212 electrons x Angstroem
Tr[quadrupol] -14401.218304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction -3.868920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15303E-01 rms(broyden)= 0.15303E-01
rms(prec ) = 0.20184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0178
10.0362 4.4429 2.5233 2.5233 2.7071 2.3734 1.7985 1.6855 1.0583 1.0583
0.9266 0.7202 0.7202 0.6798 0.6798 0.7786 0.6240 0.6240 0.5733 0.5733
0.0483 0.0483 0.5026 0.4244 0.3826 0.3591 0.3591 0.1599 0.1599 0.1711
0.1764 0.3093 0.3000 0.2109 0.2806 0.2779 0.2634 0.2560 0.2328 0.2328
0.2456 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78297424
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399372.20031756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72788020
PAW double counting = 61932.17919097 -60311.29993889
entropy T*S EENTRO = 0.00149476
eigenvalues EBANDS = -2533.21152807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75279009 eV
energy without entropy = -417.75428485 energy(sigma->0) = -417.75328835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8174
total energy-change (2. order) :-0.4329354E-03 (-0.3958134E-05)
number of electron 674.0000014 magnetization 0.0503860
augmentation part 200.1773311 magnetization 0.0353836
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.100145 electrons x Angstroem
Tr[quadrupol] -14401.228747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction -3.606514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12527E-01 rms(broyden)= 0.12527E-01
rms(prec ) = 0.17162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0494
11.4441 4.4423 2.5815 2.5815 2.6804 2.2755 1.9933 1.7150 1.0829 1.0829
0.9936 0.6862 0.6862 0.8609 0.6812 0.6812 0.7497 0.7497 0.5559 0.5559
0.0456 0.0456 0.5344 0.4683 0.3899 0.3596 0.3596 0.3329 0.1638 0.1638
0.3124 0.1762 0.1880 0.1973 0.2928 0.2784 0.2696 0.2629 0.2526 0.2335
0.2335 0.2418 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04537467
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399372.25445681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72721466
PAW double counting = 61930.05341879 -60309.17410104
entropy T*S EENTRO = 0.00149204
eigenvalues EBANDS = -2533.41961959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75322303 eV
energy without entropy = -417.75471507 energy(sigma->0) = -417.75372038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7292
total energy-change (2. order) : 0.1245367E-03 (-0.2342425E-05)
number of electron 674.0000014 magnetization 0.0727617
augmentation part 200.1778050 magnetization 0.0597297
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.101277 electrons x Angstroem
Tr[quadrupol] -14401.203404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000300 eV
added-field ion interaction -3.949436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10172E-01 rms(broyden)= 0.10172E-01
rms(prec ) = 0.13929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
12.4288 4.6732 2.6646 2.6646 2.3967 2.3967 2.2420 1.7145 1.1628 1.0812
1.0812 0.6909 0.6909 0.8971 0.8971 0.6659 0.6659 0.7081 0.5720 0.5720
0.0460 0.0460 0.5327 0.5139 0.4134 0.3762 0.3604 0.3604 0.1611 0.1611
0.1808 0.1808 0.1762 0.3181 0.2953 0.2801 0.2801 0.2693 0.2637 0.2329
0.2329 0.2399 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70244661
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399372.12251524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72707085
PAW double counting = 61929.41773952 -60308.53859689
entropy T*S EENTRO = 0.00148431
eigenvalues EBANDS = -2533.20818192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75309849 eV
energy without entropy = -417.75458280 energy(sigma->0) = -417.75359326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6949
total energy-change (2. order) : 0.1377012E-04 (-0.1745332E-05)
number of electron 674.0000014 magnetization 0.0508780
augmentation part 200.1779352 magnetization 0.0318561
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.102992 electrons x Angstroem
Tr[quadrupol] -14401.182937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000310 eV
added-field ion interaction -4.323641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67546E-02 rms(broyden)= 0.67545E-02
rms(prec ) = 0.84988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8064
4.3338 4.3338 2.1933 2.1933 1.5079 1.5079 1.2485 1.1633 1.1633 0.9601
0.9601 0.8830 0.8299 0.8299 0.7031 0.6115 0.5159 0.4692 0.4692 0.0927
0.4416 0.3879 0.3681 0.3594 0.1518 0.1623 0.1743 0.1798 0.1798 0.3188
0.2152 0.2973 0.2911 0.2795 0.2699 0.2391 0.2391 0.2458 0.2458 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32823064
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399372.17781608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72761220
PAW double counting = 61929.90978961 -60309.03041366
entropy T*S EENTRO = 0.00150384
eigenvalues EBANDS = -2532.77944554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75308472 eV
energy without entropy = -417.75458856 energy(sigma->0) = -417.75358600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8737
total energy-change (2. order) : 0.8286727E-03 (-0.7287282E-05)
number of electron 674.0000014 magnetization 0.0459246
augmentation part 200.1789260 magnetization 0.0309741
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.106949 electrons x Angstroem
Tr[quadrupol] -14401.180379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000335 eV
added-field ion interaction -4.808852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26361E-02 rms(broyden)= 0.26354E-02
rms(prec ) = 0.27351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8194
4.5851 4.1878 2.3099 2.3099 1.7154 1.4722 1.2571 1.2571 1.3060 0.9639
0.9639 0.8820 0.8246 0.8246 0.7229 0.6184 0.6184 0.5375 0.4669 0.4669
0.0898 0.4280 0.3716 0.3546 0.3546 0.1500 0.1605 0.1829 0.1829 0.1759
0.3115 0.2995 0.2131 0.2881 0.2730 0.2674 0.2358 0.2358 0.2462 0.2462
0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.84299615
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399372.58908017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72762429
PAW double counting = 61928.07436381 -60307.19456294
entropy T*S EENTRO = 0.00147716
eigenvalues EBANDS = -2531.88252862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75225605 eV
energy without entropy = -417.75373321 energy(sigma->0) = -417.75274844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6807
total energy-change (2. order) :-0.9212586E-03 (-0.1040959E-05)
number of electron 674.0000014 magnetization 0.0387253
augmentation part 200.1790426 magnetization 0.0253737
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.107466 electrons x Angstroem
Tr[quadrupol] -14401.218591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction -4.832100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22883E-02 rms(broyden)= 0.22882E-02
rms(prec ) = 0.24049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
4.5902 4.1683 2.6136 2.4522 1.6389 1.6389 1.3275 1.2110 1.2110 0.9656
0.9656 0.8186 0.8186 0.8904 0.8434 0.7247 0.5770 0.5290 0.5116 0.0876
0.4455 0.4455 0.3934 0.3720 0.3532 0.3532 0.1477 0.1603 0.1811 0.1811
0.1761 0.3089 0.2999 0.2125 0.2864 0.2721 0.2669 0.2357 0.2357 0.2459
0.2459 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.81974493
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399373.26136420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72677343
PAW double counting = 61927.90941698 -60307.02856246
entropy T*S EENTRO = 0.00148685
eigenvalues EBANDS = -2531.18812710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75317731 eV
energy without entropy = -417.75466416 energy(sigma->0) = -417.75367293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6571
total energy-change (2. order) :-0.4586421E-03 (-0.5569040E-06)
number of electron 674.0000014 magnetization 0.0384679
augmentation part 200.1791927 magnetization 0.0272500
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.107909 electrons x Angstroem
Tr[quadrupol] -14401.240480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction -4.851990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19537E-02 rms(broyden)= 0.19536E-02
rms(prec ) = 0.20603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
4.6026 4.0785 3.3115 2.4605 1.7595 1.7595 1.4531 1.1533 1.0987 1.0987
0.9623 0.9623 0.8751 0.8252 0.8252 0.7260 0.6207 0.6207 0.5278 0.4653
0.4653 0.0812 0.4294 0.3719 0.3550 0.3550 0.1486 0.1604 0.1779 0.1779
0.1761 0.3130 0.3006 0.2117 0.2854 0.2854 0.2724 0.2661 0.2358 0.2358
0.2456 0.2456 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.79985201
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399373.64040559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72635781
PAW double counting = 61927.83485133 -60306.95344390
entropy T*S EENTRO = 0.00149599
eigenvalues EBANDS = -2530.78979787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75363595 eV
energy without entropy = -417.75513194 energy(sigma->0) = -417.75413462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5513
total energy-change (2. order) :-0.4406547E-03 (-0.3346273E-06)
number of electron 674.0000014 magnetization 0.0294074
augmentation part 200.1791416 magnetization 0.0190912
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.108413 electrons x Angstroem
Tr[quadrupol] -14401.261791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction -4.874669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18583E-02 rms(broyden)= 0.18581E-02
rms(prec ) = 0.18891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8591
4.5880 4.1079 4.1079 2.3808 1.9648 1.6167 1.5045 1.1895 1.1895 1.1731
0.9506 0.9506 0.8847 0.8130 0.8130 0.7233 0.7233 0.6323 0.4992 0.4992
0.5117 0.4727 0.0821 0.4034 0.3712 0.3591 0.1500 0.1604 0.1811 0.1811
0.1761 0.3363 0.2015 0.3048 0.3048 0.2317 0.2317 0.2855 0.2755 0.2727
0.2617 0.2475 0.2475 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77716973
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399374.04668501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72644448
PAW double counting = 61927.88749591 -60307.00594464
entropy T*S EENTRO = 0.00149043
eigenvalues EBANDS = -2530.36150178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75407661 eV
energy without entropy = -417.75556703 energy(sigma->0) = -417.75457341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5721
total energy-change (2. order) :-0.1896734E-03 (-0.3110235E-06)
number of electron 674.0000014 magnetization 0.0283795
augmentation part 200.1792054 magnetization 0.0202224
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.108799 electrons x Angstroem
Tr[quadrupol] -14401.260014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction -5.216635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14793E-02 rms(broyden)= 0.14791E-02
rms(prec ) = 0.15709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8625
5.3741 3.8350 2.8327 2.0680 2.0680 1.7088 1.3391 1.3391 1.2701 0.9704
0.7516 0.7516 0.8191 0.7679 0.6681 0.6681 0.6203 0.6203 0.0774 0.4981
0.4003 0.3797 0.3797 0.1591 0.1683 0.1785 0.1976 0.3428 0.3128 0.3128
0.3171 0.2253 0.2269 0.2426 0.2495 0.2696 0.2696 0.2781 0.2687 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.43520111
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399374.28583711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72643465
PAW double counting = 61927.78731654 -60306.90518426
entropy T*S EENTRO = 0.00149079
eigenvalues EBANDS = -2529.78114227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75426628 eV
energy without entropy = -417.75575707 energy(sigma->0) = -417.75476321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4996
total energy-change (2. order) :-0.6653841E-04 (-0.2351357E-06)
number of electron 674.0000014 magnetization 0.0263518
augmentation part 200.1791282 magnetization 0.0184432
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.109021 electrons x Angstroem
Tr[quadrupol] -14401.269209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction -5.227294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14168E-02 rms(broyden)= 0.14167E-02
rms(prec ) = 0.15199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8590
5.3603 4.1309 2.8481 2.1056 2.1056 1.6782 1.3016 1.3016 1.3312 0.9721
0.7655 0.7655 0.8257 0.7579 0.6828 0.6828 0.6091 0.6091 0.4940 0.0901
0.3939 0.3939 0.3951 0.1589 0.1684 0.1819 0.1894 0.3497 0.3314 0.3314
0.3159 0.2243 0.2243 0.2996 0.2863 0.2419 0.2604 0.2604 0.2494 0.2714
0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.42454047
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399374.45961416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72675989
PAW double counting = 61927.84031354 -60306.95841278
entropy T*S EENTRO = 0.00149729
eigenvalues EBANDS = -2529.59687134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75433282 eV
energy without entropy = -417.75583011 energy(sigma->0) = -417.75483191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.5599479E-04 (-0.7199875E-07)
number of electron 674.0000014 magnetization 0.0204345
augmentation part 200.1791463 magnetization 0.0131947
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.109181 electrons x Angstroem
Tr[quadrupol] -14401.278014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction -5.234963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12230E-02 rms(broyden)= 0.12228E-02
rms(prec ) = 0.13026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
5.1824 4.1534 2.8519 2.1918 2.1918 1.5919 1.3276 1.3276 1.3394 1.0155
0.9400 0.7319 0.7319 0.8253 0.8253 0.7861 0.6376 0.6376 0.5960 0.0904
0.4874 0.4182 0.3781 0.3781 0.1593 0.1691 0.1779 0.1946 0.1946 0.3235
0.3235 0.3195 0.3195 0.2307 0.2899 0.2459 0.2499 0.2753 0.2643 0.2643
0.2707 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.41687029
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399374.60635383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72676564
PAW double counting = 61927.78758104 -60306.90554886
entropy T*S EENTRO = 0.00149701
eigenvalues EBANDS = -2529.44265436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75438881 eV
energy without entropy = -417.75588582 energy(sigma->0) = -417.75488782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5059
total energy-change (2. order) :-0.3549532E-04 (-0.1421386E-06)
number of electron 674.0000014 magnetization 0.0141873
augmentation part 200.1792942 magnetization 0.0085485
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.108920 electrons x Angstroem
Tr[quadrupol] -14401.423862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction -2.622609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88351E-03 rms(broyden)= 0.88322E-03
rms(prec ) = 0.95806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8579
4.7414 4.3824 2.8734 2.2630 2.2630 1.5848 1.5166 1.2813 1.2813 1.1948
0.8888 0.8888 0.8974 0.7876 0.6737 0.6737 0.6643 0.6643 0.6062 0.5183
0.5183 0.0735 0.4118 0.3856 0.3679 0.1592 0.1699 0.1762 0.1957 0.1957
0.3228 0.3228 0.3136 0.2994 0.2306 0.2872 0.2581 0.2581 0.2450 0.2510
0.2589 0.2725 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02922612
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399374.80805538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72685148
PAW double counting = 61927.65568691 -60306.77356586
entropy T*S EENTRO = 0.00150155
eigenvalues EBANDS = -2531.85352339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75442431 eV
energy without entropy = -417.75592585 energy(sigma->0) = -417.75492482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4115
total energy-change (2. order) :-0.9703122E-05 (-0.8539761E-07)
number of electron 674.0000014 magnetization 0.0141873
augmentation part 200.1792942 magnetization 0.0085485
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.109559 electrons x Angstroem
Tr[quadrupol] -14401.483354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction -1.657344 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.99448677
Ewald energy TEWEN = 349460.31682095
-Hartree energ DENC = -399374.93059921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72682868
PAW double counting = 61927.53757739 -60306.65530956
entropy T*S EENTRO = 0.00150219
eigenvalues EBANDS = -2532.69637454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75443401 eV
energy without entropy = -417.75593620 energy(sigma->0) = -417.75493474
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8324 2 -73.8318 3 -73.8346 4 -73.8265 5 -73.8236
6 -73.8090 7 -73.8269 8 -73.8231 9 -73.8115 10 -73.8238
11 -73.8267 12 -73.8265 13 -73.8107 14 -73.8235 15 -73.8240
16 -73.8030 17 -74.3583 18 -74.3513 19 -74.3645 20 -74.3541
21 -74.3567 22 -74.3545 23 -74.3532 24 -74.3274 25 -74.3556
26 -74.3603 27 -74.3516 28 -74.3308 29 -74.3697 30 -74.3636
31 -74.3260 32 -74.3647 33 -74.3592 34 -74.3508 35 -74.3701
36 -74.3560 37 -74.3504 38 -74.3574 39 -74.3569 40 -74.3502
41 -74.3508 42 -74.3617 43 -74.3570 44 -74.3554 45 -74.3518
46 -74.3597 47 -74.3535 48 -74.3463 49 -73.9002 50 -73.8206
51 -74.1620 52 -73.8289 53 -73.8216 54 -73.8468 55 -73.8194
56 -73.8616 57 -73.8245 58 -73.8259 59 -73.8422 60 -73.8548
61 -73.8561 62 -73.8376 63 -73.8632 64 -73.8550 65 -40.9485
66 -40.5660 67 -39.6864 68 -40.6527 69 -77.5847 70 -77.0588
71 -76.1234 72 -76.6598 73 -94.7086
E-fermi : -0.1775 XC(G=0): -5.1728 alpha+bet : -5.3863
Fermi energy: -0.1775133836
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4998 1.00000
2 -22.0587 1.00000
3 -21.3670 1.00000
4 -20.7080 1.00000
5 -10.3878 1.00000
6 -9.7998 1.00000
7 -9.7078 1.00000
8 -9.4972 1.00000
9 -8.4204 1.00000
10 -7.9721 1.00000
11 -7.9617 1.00000
12 -7.9583 1.00000
13 -7.9575 1.00000
14 -7.9534 1.00000
15 -7.9522 1.00000
16 -7.3670 1.00000
17 -7.2769 1.00000
18 -7.2607 1.00000
19 -7.0519 1.00000
20 -7.0287 1.00000
21 -7.0243 1.00000
22 -6.9534 1.00000
23 -6.8879 1.00000
24 -6.8834 1.00000
25 -6.8824 1.00000
26 -6.8562 1.00000
27 -6.8507 1.00000
28 -6.8506 1.00000
29 -6.8479 1.00000
30 -6.8462 1.00000
31 -6.7366 1.00000
32 -6.5621 1.00000
33 -6.4738 1.00000
34 -6.4269 1.00000
35 -6.4210 1.00000
36 -6.4167 1.00000
37 -6.1345 1.00000
38 -6.1229 1.00000
39 -6.1217 1.00000
40 -6.1209 1.00000
41 -6.1183 1.00000
42 -6.1174 1.00000
43 -6.1159 1.00000
44 -6.1120 1.00000
45 -6.1054 1.00000
46 -6.1032 1.00000
47 -6.1017 1.00000
48 -6.1004 1.00000
49 -6.0986 1.00000
50 -6.0979 1.00000
51 -6.0932 1.00000
52 -6.0060 1.00000
53 -5.9980 1.00000
54 -5.9973 1.00000
55 -5.9756 1.00000
56 -5.9577 1.00000
57 -5.9515 1.00000
58 -5.9472 1.00000
59 -5.9463 1.00000
60 -5.9441 1.00000
61 -5.8146 1.00000
62 -5.7555 1.00000
63 -5.7507 1.00000
64 -5.7486 1.00000
65 -5.7456 1.00000
66 -5.7378 1.00000
67 -5.6671 1.00000
68 -5.6341 1.00000
69 -5.6288 1.00000
70 -5.6271 1.00000
71 -5.6235 1.00000
72 -5.6230 1.00000
73 -5.5862 1.00000
74 -5.2840 1.00000
75 -5.2768 1.00000
76 -5.2722 1.00000
77 -5.2701 1.00000
78 -5.2682 1.00000
79 -5.2669 1.00000
80 -5.1897 1.00000
81 -5.1656 1.00000
82 -5.1606 1.00000
83 -5.1259 1.00000
84 -5.1124 1.00000
85 -5.1101 1.00000
86 -5.1081 1.00000
87 -5.1062 1.00000
88 -5.0865 1.00000
89 -5.0738 1.00000
90 -5.0704 1.00000
91 -5.0697 1.00000
92 -5.0663 1.00000
93 -5.0619 1.00000
94 -5.0586 1.00000
95 -4.8313 1.00000
96 -4.6654 1.00000
97 -4.6531 1.00000
98 -4.6496 1.00000
99 -4.6423 1.00000
100 -4.6406 1.00000
101 -4.6307 1.00000
102 -4.6144 1.00000
103 -4.6104 1.00000
104 -4.6086 1.00000
105 -4.6042 1.00000
106 -4.6006 1.00000
107 -4.5987 1.00000
108 -4.5968 1.00000
109 -4.5949 1.00000
110 -4.5929 1.00000
111 -4.5897 1.00000
112 -4.5805 1.00000
113 -4.5468 1.00000
114 -4.4714 1.00000
115 -4.4697 1.00000
116 -4.4652 1.00000
117 -4.4623 1.00000
118 -4.4591 1.00000
119 -4.4184 1.00000
120 -4.2870 1.00000
121 -4.1867 1.00000
122 -4.1826 1.00000
123 -4.1796 1.00000
124 -4.1716 1.00000
125 -4.1687 1.00000
126 -4.1657 1.00000
127 -4.1630 1.00000
128 -4.1604 1.00000
129 -4.1165 1.00000
130 -4.0882 1.00000
131 -4.0834 1.00000
132 -4.0694 1.00000
133 -4.0308 1.00000
134 -4.0230 1.00000
135 -4.0177 1.00000
136 -4.0164 1.00000
137 -4.0114 1.00000
138 -4.0099 1.00000
139 -3.9858 1.00000
140 -3.8788 1.00000
141 -3.8699 1.00000
142 -3.8650 1.00000
143 -3.8639 1.00000
144 -3.8619 1.00000
145 -3.8587 1.00000
146 -3.8532 1.00000
147 -3.8510 1.00000
148 -3.8371 1.00000
149 -3.7480 1.00000
150 -3.7464 1.00000
151 -3.6360 1.00000
152 -3.6333 1.00000
153 -3.6302 1.00000
154 -3.6284 1.00000
155 -3.6230 1.00000
156 -3.6084 1.00000
157 -3.5637 1.00000
158 -3.5563 1.00000
159 -3.5529 1.00000
160 -3.4844 1.00000
161 -3.3940 1.00000
162 -3.3824 1.00000
163 -3.3804 1.00000
164 -3.3793 1.00000
165 -3.3772 1.00000
166 -3.3707 1.00000
167 -3.3074 1.00000
168 -3.2897 1.00000
169 -3.2790 1.00000
170 -3.2783 1.00000
171 -3.2706 1.00000
172 -3.2636 1.00000
173 -3.2576 1.00000
174 -3.2572 1.00000
175 -3.2141 1.00000
176 -3.2097 1.00000
177 -3.2013 1.00000
178 -3.1975 1.00000
179 -3.1905 1.00000
180 -3.1894 1.00000
181 -3.1875 1.00000
182 -3.1870 1.00000
183 -3.1836 1.00000
184 -3.1827 1.00000
185 -3.1814 1.00000
186 -3.1793 1.00000
187 -3.1751 1.00000
188 -3.1744 1.00000
189 -3.1717 1.00000
190 -3.1684 1.00000
191 -3.1665 1.00000
192 -3.1649 1.00000
193 -3.1623 1.00000
194 -3.1463 1.00000
195 -3.0572 1.00000
196 -3.0493 1.00000
197 -3.0437 1.00000
198 -3.0424 1.00000
199 -3.0385 1.00000
200 -3.0366 1.00000
201 -3.0237 1.00000
202 -2.9932 1.00000
203 -2.9921 1.00000
204 -2.9802 1.00000
205 -2.9706 1.00000
206 -2.9665 1.00000
207 -2.9374 1.00000
208 -2.9277 1.00000
209 -2.8948 1.00000
210 -2.8940 1.00000
211 -2.8805 1.00000
212 -2.8617 1.00000
213 -2.8590 1.00000
214 -2.8559 1.00000
215 -2.8458 1.00000
216 -2.8260 1.00000
217 -2.7825 1.00000
218 -2.4907 1.00000
219 -2.4864 1.00000
220 -2.4793 1.00000
221 -2.4789 1.00000
222 -2.4739 1.00000
223 -2.4665 1.00000
224 -2.4554 1.00000
225 -2.4031 1.00000
226 -2.4025 1.00000
227 -2.3992 1.00000
228 -2.3986 1.00000
229 -2.3956 1.00000
230 -2.3902 1.00000
231 -2.3443 1.00000
232 -2.3413 1.00000
233 -2.3359 1.00000
234 -2.3020 1.00000
235 -2.2883 1.00000
236 -2.2700 1.00000
237 -2.2094 1.00000
238 -2.2042 1.00000
239 -2.1960 1.00000
240 -2.1945 1.00000
241 -2.1931 1.00000
242 -2.1767 1.00000
243 -2.1195 1.00000
244 -2.1155 1.00000
245 -2.1129 1.00000
246 -2.1105 1.00000
247 -2.1008 1.00000
248 -2.0179 1.00000
249 -1.8325 1.00000
250 -1.8281 1.00000
251 -1.8241 1.00000
252 -1.8022 1.00000
253 -1.8008 1.00000
254 -1.7991 1.00000
255 -1.7785 1.00000
256 -1.7627 1.00000
257 -1.7580 1.00000
258 -1.7441 1.00000
259 -1.7315 1.00000
260 -1.7277 1.00000
261 -1.7261 1.00000
262 -1.7230 1.00000
263 -1.7078 1.00000
264 -1.7038 1.00000
265 -1.7007 1.00000
266 -1.6969 1.00000
267 -1.6932 1.00000
268 -1.6918 1.00000
269 -1.5342 1.00000
270 -1.5303 1.00000
271 -1.5286 1.00000
272 -1.5151 1.00000
273 -1.5024 1.00000
274 -1.5006 1.00000
275 -1.4780 1.00000
276 -1.4724 1.00000
277 -1.4640 1.00000
278 -1.4595 1.00000
279 -1.4537 1.00000
280 -1.4320 1.00000
281 -1.4136 1.00000
282 -1.4089 1.00000
283 -1.4034 1.00000
284 -1.3996 1.00000
285 -1.3920 1.00000
286 -1.3700 1.00000
287 -1.3613 1.00000
288 -1.2499 1.00000
289 -1.2490 1.00000
290 -1.2349 1.00000
291 -1.2325 1.00000
292 -1.2312 1.00000
293 -1.2268 1.00000
294 -1.2250 1.00000
295 -1.1435 1.00000
296 -1.1399 1.00000
297 -1.1285 1.00000
298 -0.9447 1.00000
299 -0.9387 1.00000
300 -0.9137 1.00000
301 -0.7500 1.00000
302 -0.7423 1.00000
303 -0.7216 1.00000
304 -0.7180 1.00000
305 -0.7158 1.00000
306 -0.7130 1.00000
307 -0.6595 1.00000
308 -0.6561 1.00000
309 -0.6311 1.00000
310 -0.5222 1.00000
311 -0.5170 1.00000
312 -0.5127 1.00000
313 -0.5058 1.00000
314 -0.5036 1.00000
315 -0.4388 1.00000
316 -0.4037 1.00000
317 -0.3920 1.00000
318 -0.3383 1.00003
319 -0.3169 1.00029
320 -0.3150 1.00035
321 -0.3078 1.00071
322 -0.2093 0.93512
323 -0.1985 0.82321
324 -0.1567 0.17896
325 -0.1529 0.13404
326 -0.1395 0.02069
327 -0.1382 0.01357
328 -0.1372 0.00852
329 -0.1359 0.00212
330 -0.1344 -0.00413
331 -0.1311 -0.01586
332 -0.1289 -0.02198
333 -0.1275 -0.02518
334 -0.1250 -0.02956
335 -0.1048 -0.02961
336 -0.0903 -0.01670
337 -0.0878 -0.01467
338 -0.0850 -0.01259
339 0.0650 -0.00000
340 0.0779 -0.00000
341 0.0832 -0.00000
342 0.0885 -0.00000
343 0.0946 -0.00000
344 0.0984 -0.00000
345 0.1011 -0.00000
346 0.1016 -0.00000
347 0.1149 -0.00000
348 0.1167 -0.00000
349 0.1211 -0.00000
350 0.1238 -0.00000
351 0.1262 -0.00000
352 0.1295 -0.00000
353 0.2607 -0.00000
354 0.3885 -0.00000
355 0.3930 -0.00000
356 0.4059 -0.00000
357 0.4361 -0.00000
358 0.4363 -0.00000
359 0.4375 -0.00000
360 0.5191 -0.00000
361 0.7609 -0.00000
362 0.7652 -0.00000
363 0.8138 -0.00000
364 1.3106 0.00000
365 1.8767 0.00000
366 1.8803 0.00000
367 1.8820 0.00000
368 1.8840 0.00000
369 1.8856 0.00000
370 1.8861 0.00000
371 2.1417 0.00000
372 2.1537 0.00000
373 2.1868 0.00000
374 2.1906 0.00000
375 2.2041 0.00000
376 2.2139 0.00000
377 2.2203 0.00000
378 2.2317 0.00000
379 2.3612 0.00000
380 2.4084 0.00000
381 2.4123 0.00000
382 2.4224 0.00000
383 2.4278 0.00000
384 2.4347 0.00000
385 2.4683 0.00000
386 2.5561 0.00000
387 2.5629 0.00000
388 2.5932 0.00000
389 2.8874 0.00000
390 2.8941 0.00000
391 2.9016 0.00000
392 3.4970 0.00000
393 3.5204 0.00000
394 3.5253 0.00000
395 3.5336 0.00000
396 3.5514 0.00000
397 3.6303 0.00000
398 4.1421 0.00000
399 4.3024 0.00000
400 4.3810 0.00000
401 4.4886 0.00000
402 4.5125 0.00000
403 4.5771 0.00000
404 4.7473 0.00000
405 5.0725 0.00000
406 5.2618 0.00000
407 5.2974 0.00000
408 5.3340 0.00000
409 5.3565 0.00000
410 5.3960 0.00000
411 5.4036 0.00000
412 5.4249 0.00000
413 5.5097 0.00000
414 5.5565 0.00000
415 5.7082 0.00000
416 5.8135 0.00000
417 5.8400 0.00000
418 5.8915 0.00000
419 5.9181 0.00000
420 5.9446 0.00000
421 6.0151 0.00000
422 6.0726 0.00000
423 6.1149 0.00000
424 6.2709 0.00000
425 6.3373 0.00000
426 6.4248 0.00000
427 6.4339 0.00000
428 6.4537 0.00000
429 6.4824 0.00000
430 6.5583 0.00000
431 6.6961 0.00000
432 6.8269 0.00000
433 6.8459 0.00000
434 6.8982 0.00000
435 6.9198 0.00000
436 7.0235 0.00000
437 7.0462 0.00000
438 7.0906 0.00000
439 7.1225 0.00000
440 7.1914 0.00000
441 7.2022 0.00000
442 7.2317 0.00000
443 7.2621 0.00000
444 7.2922 0.00000
445 7.3814 0.00000
446 7.4023 0.00000
447 7.4713 0.00000
448 7.5298 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4997 1.00000
2 -22.0586 1.00000
3 -21.3668 1.00000
4 -20.7079 1.00000
5 -10.3877 1.00000
6 -9.7105 1.00000
7 -9.5542 1.00000
8 -9.4963 1.00000
9 -8.8747 1.00000
10 -8.2692 1.00000
11 -8.2618 1.00000
12 -8.1804 1.00000
13 -7.5518 1.00000
14 -7.3870 1.00000
15 -7.3735 1.00000
16 -7.3169 1.00000
17 -7.2451 1.00000
18 -7.0698 1.00000
19 -7.0507 1.00000
20 -7.0336 1.00000
21 -7.0258 1.00000
22 -7.0082 1.00000
23 -6.8830 1.00000
24 -6.8580 1.00000
25 -6.8118 1.00000
26 -6.7927 1.00000
27 -6.7004 1.00000
28 -6.6964 1.00000
29 -6.6533 1.00000
30 -6.6361 1.00000
31 -6.6339 1.00000
32 -6.5654 1.00000
33 -6.5186 1.00000
34 -6.5105 1.00000
35 -6.4841 1.00000
36 -6.4728 1.00000
37 -6.4203 1.00000
38 -6.4168 1.00000
39 -6.3911 1.00000
40 -6.3130 1.00000
41 -6.2989 1.00000
42 -6.2951 1.00000
43 -6.2735 1.00000
44 -6.2683 1.00000
45 -6.1648 1.00000
46 -6.1529 1.00000
47 -6.1379 1.00000
48 -6.0901 1.00000
49 -6.0539 1.00000
50 -6.0508 1.00000
51 -6.0009 1.00000
52 -5.9909 1.00000
53 -5.9649 1.00000
54 -5.9542 1.00000
55 -5.9317 1.00000
56 -5.9170 1.00000
57 -5.9130 1.00000
58 -5.8955 1.00000
59 -5.8937 1.00000
60 -5.8902 1.00000
61 -5.8841 1.00000
62 -5.8811 1.00000
63 -5.8787 1.00000
64 -5.8773 1.00000
65 -5.7894 1.00000
66 -5.7820 1.00000
67 -5.7421 1.00000
68 -5.7206 1.00000
69 -5.7006 1.00000
70 -5.6448 1.00000
71 -5.6218 1.00000
72 -5.5940 1.00000
73 -5.5380 1.00000
74 -5.5231 1.00000
75 -5.5190 1.00000
76 -5.4832 1.00000
77 -5.4736 1.00000
78 -5.4688 1.00000
79 -5.3315 1.00000
80 -5.3280 1.00000
81 -5.2198 1.00000
82 -5.2099 1.00000
83 -5.1569 1.00000
84 -5.1489 1.00000
85 -5.1173 1.00000
86 -5.0957 1.00000
87 -5.0818 1.00000
88 -5.0096 1.00000
89 -5.0018 1.00000
90 -4.9844 1.00000
91 -4.9769 1.00000
92 -4.9611 1.00000
93 -4.9365 1.00000
94 -4.9184 1.00000
95 -4.9051 1.00000
96 -4.8691 1.00000
97 -4.8307 1.00000
98 -4.8098 1.00000
99 -4.7940 1.00000
100 -4.7519 1.00000
101 -4.7370 1.00000
102 -4.7105 1.00000
103 -4.7054 1.00000
104 -4.6881 1.00000
105 -4.6753 1.00000
106 -4.6450 1.00000
107 -4.6258 1.00000
108 -4.6043 1.00000
109 -4.5606 1.00000
110 -4.5509 1.00000
111 -4.5265 1.00000
112 -4.5120 1.00000
113 -4.4868 1.00000
114 -4.4821 1.00000
115 -4.4422 1.00000
116 -4.4350 1.00000
117 -4.3979 1.00000
118 -4.3305 1.00000
119 -4.3020 1.00000
120 -4.2953 1.00000
121 -4.2674 1.00000
122 -4.2603 1.00000
123 -4.2100 1.00000
124 -4.1894 1.00000
125 -4.1795 1.00000
126 -4.1023 1.00000
127 -4.0940 1.00000
128 -4.0912 1.00000
129 -4.0852 1.00000
130 -4.0576 1.00000
131 -4.0445 1.00000
132 -3.9930 1.00000
133 -3.9891 1.00000
134 -3.9881 1.00000
135 -3.9819 1.00000
136 -3.9720 1.00000
137 -3.9377 1.00000
138 -3.9160 1.00000
139 -3.9038 1.00000
140 -3.8923 1.00000
141 -3.8882 1.00000
142 -3.8646 1.00000
143 -3.8621 1.00000
144 -3.8312 1.00000
145 -3.8022 1.00000
146 -3.7785 1.00000
147 -3.7016 1.00000
148 -3.6956 1.00000
149 -3.6881 1.00000
150 -3.6845 1.00000
151 -3.6776 1.00000
152 -3.6737 1.00000
153 -3.6422 1.00000
154 -3.6094 1.00000
155 -3.6085 1.00000
156 -3.5829 1.00000
157 -3.5535 1.00000
158 -3.5473 1.00000
159 -3.5393 1.00000
160 -3.5340 1.00000
161 -3.4998 1.00000
162 -3.4912 1.00000
163 -3.4810 1.00000
164 -3.4746 1.00000
165 -3.4673 1.00000
166 -3.4620 1.00000
167 -3.4524 1.00000
168 -3.4243 1.00000
169 -3.4128 1.00000
170 -3.4091 1.00000
171 -3.3603 1.00000
172 -3.3556 1.00000
173 -3.3438 1.00000
174 -3.3354 1.00000
175 -3.3249 1.00000
176 -3.3147 1.00000
177 -3.2999 1.00000
178 -3.2953 1.00000
179 -3.2903 1.00000
180 -3.2722 1.00000
181 -3.2639 1.00000
182 -3.2167 1.00000
183 -3.2025 1.00000
184 -3.1867 1.00000
185 -3.1731 1.00000
186 -3.1653 1.00000
187 -3.1609 1.00000
188 -3.1437 1.00000
189 -3.1366 1.00000
190 -3.1247 1.00000
191 -3.1190 1.00000
192 -3.1158 1.00000
193 -3.1106 1.00000
194 -3.0927 1.00000
195 -3.0907 1.00000
196 -3.0750 1.00000
197 -3.0593 1.00000
198 -3.0335 1.00000
199 -3.0072 1.00000
200 -3.0046 1.00000
201 -2.9380 1.00000
202 -2.9130 1.00000
203 -2.8952 1.00000
204 -2.8357 1.00000
205 -2.8292 1.00000
206 -2.8144 1.00000
207 -2.8060 1.00000
208 -2.7933 1.00000
209 -2.7787 1.00000
210 -2.7038 1.00000
211 -2.6905 1.00000
212 -2.6875 1.00000
213 -2.6838 1.00000
214 -2.6783 1.00000
215 -2.5467 1.00000
216 -2.5435 1.00000
217 -2.5219 1.00000
218 -2.5173 1.00000
219 -2.4985 1.00000
220 -2.4899 1.00000
221 -2.4544 1.00000
222 -2.3645 1.00000
223 -2.3567 1.00000
224 -2.3529 1.00000
225 -2.3449 1.00000
226 -2.3408 1.00000
227 -2.3378 1.00000
228 -2.3343 1.00000
229 -2.3289 1.00000
230 -2.3197 1.00000
231 -2.3160 1.00000
232 -2.3056 1.00000
233 -2.2695 1.00000
234 -2.2542 1.00000
235 -2.2468 1.00000
236 -2.2334 1.00000
237 -2.2300 1.00000
238 -2.1531 1.00000
239 -2.1477 1.00000
240 -2.1373 1.00000
241 -2.1272 1.00000
242 -2.0957 1.00000
243 -2.0799 1.00000
244 -2.0687 1.00000
245 -2.0168 1.00000
246 -1.9719 1.00000
247 -1.9395 1.00000
248 -1.9350 1.00000
249 -1.9140 1.00000
250 -1.8950 1.00000
251 -1.8770 1.00000
252 -1.8743 1.00000
253 -1.7987 1.00000
254 -1.7888 1.00000
255 -1.7639 1.00000
256 -1.7514 1.00000
257 -1.6971 1.00000
258 -1.6871 1.00000
259 -1.6172 1.00000
260 -1.5843 1.00000
261 -1.5789 1.00000
262 -1.5698 1.00000
263 -1.5626 1.00000
264 -1.5499 1.00000
265 -1.5440 1.00000
266 -1.5025 1.00000
267 -1.4942 1.00000
268 -1.4127 1.00000
269 -1.4014 1.00000
270 -1.3771 1.00000
271 -1.3745 1.00000
272 -1.3641 1.00000
273 -1.3424 1.00000
274 -1.3251 1.00000
275 -1.3203 1.00000
276 -1.2954 1.00000
277 -1.2927 1.00000
278 -1.2835 1.00000
279 -1.2791 1.00000
280 -1.2748 1.00000
281 -1.2516 1.00000
282 -1.2325 1.00000
283 -1.2283 1.00000
284 -1.2071 1.00000
285 -1.1815 1.00000
286 -1.1788 1.00000
287 -1.1637 1.00000
288 -1.1367 1.00000
289 -1.1193 1.00000
290 -1.0785 1.00000
291 -1.0749 1.00000
292 -1.0381 1.00000
293 -1.0214 1.00000
294 -1.0180 1.00000
295 -1.0154 1.00000
296 -1.0044 1.00000
297 -0.9720 1.00000
298 -0.8647 1.00000
299 -0.8525 1.00000
300 -0.8267 1.00000
301 -0.8099 1.00000
302 -0.7987 1.00000
303 -0.7948 1.00000
304 -0.7736 1.00000
305 -0.7504 1.00000
306 -0.7333 1.00000
307 -0.6937 1.00000
308 -0.6771 1.00000
309 -0.6648 1.00000
310 -0.6250 1.00000
311 -0.6130 1.00000
312 -0.6106 1.00000
313 -0.5933 1.00000
314 -0.5612 1.00000
315 -0.5483 1.00000
316 -0.5462 1.00000
317 -0.4973 1.00000
318 -0.4919 1.00000
319 -0.4838 1.00000
320 -0.4723 1.00000
321 -0.4377 1.00000
322 -0.4276 1.00000
323 -0.3956 1.00000
324 -0.3847 1.00000
325 -0.3692 1.00000
326 -0.3651 1.00000
327 -0.3569 1.00000
328 -0.3500 1.00001
329 -0.3449 1.00001
330 -0.3175 1.00027
331 -0.3141 1.00039
332 -0.2996 1.00149
333 -0.2973 1.00183
334 -0.2858 1.00452
335 -0.2822 1.00583
336 -0.2353 1.03464
337 -0.1975 0.80988
338 -0.1740 0.44000
339 -0.1664 0.31673
340 -0.1521 0.12570
341 -0.1146 -0.03530
342 -0.1088 -0.03264
343 -0.1024 -0.02758
344 -0.1001 -0.02547
345 -0.0930 -0.01896
346 -0.0893 -0.01581
347 -0.0652 -0.00333
348 -0.0639 -0.00302
349 0.0549 -0.00000
350 0.0878 -0.00000
351 0.0922 -0.00000
352 0.1277 -0.00000
353 0.1368 -0.00000
354 0.1549 -0.00000
355 0.1684 -0.00000
356 0.1695 -0.00000
357 0.3576 -0.00000
358 0.4762 -0.00000
359 0.4921 -0.00000
360 0.4932 -0.00000
361 0.5946 -0.00000
362 0.6408 -0.00000
363 0.6747 -0.00000
364 0.6817 -0.00000
365 0.7674 -0.00000
366 1.2642 0.00000
367 1.3398 0.00000
368 1.4238 0.00000
369 1.4334 0.00000
370 1.5102 0.00000
371 1.6024 0.00000
372 1.7041 0.00000
373 1.7508 0.00000
374 1.7979 0.00000
375 1.8004 0.00000
376 1.8934 0.00000
377 2.0087 0.00000
378 2.1240 0.00000
379 2.1361 0.00000
380 2.3069 0.00000
381 2.3185 0.00000
382 2.7700 0.00000
383 2.7976 0.00000
384 2.8163 0.00000
385 2.8426 0.00000
386 2.9858 0.00000
387 3.1193 0.00000
388 3.3430 0.00000
389 3.3449 0.00000
390 3.3775 0.00000
391 3.4010 0.00000
392 3.8004 0.00000
393 3.8364 0.00000
394 3.9084 0.00000
395 3.9904 0.00000
396 4.0656 0.00000
397 4.1202 0.00000
398 4.1467 0.00000
399 4.2727 0.00000
400 4.2912 0.00000
401 4.5910 0.00000
402 4.9128 0.00000
403 5.0734 0.00000
404 5.0794 0.00000
405 5.1159 0.00000
406 5.2312 0.00000
407 5.2881 0.00000
408 5.3575 0.00000
409 5.3949 0.00000
410 5.4282 0.00000
411 5.4874 0.00000
412 5.5456 0.00000
413 5.5847 0.00000
414 5.7121 0.00000
415 5.7762 0.00000
416 5.7930 0.00000
417 5.8944 0.00000
418 5.9109 0.00000
419 5.9655 0.00000
420 5.9994 0.00000
421 6.0129 0.00000
422 6.0182 0.00000
423 6.0287 0.00000
424 6.0719 0.00000
425 6.0869 0.00000
426 6.1460 0.00000
427 6.1603 0.00000
428 6.2583 0.00000
429 6.3640 0.00000
430 6.4704 0.00000
431 6.5010 0.00000
432 6.5508 0.00000
433 6.6472 0.00000
434 6.7152 0.00000
435 6.7492 0.00000
436 6.7790 0.00000
437 6.8030 0.00000
438 6.8159 0.00000
439 6.8378 0.00000
440 6.8684 0.00000
441 6.9070 0.00000
442 6.9405 0.00000
443 6.9825 0.00000
444 7.0054 0.00000
445 7.0263 0.00000
446 7.1700 0.00000
447 7.2908 0.00000
448 7.3431 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4997 1.00000
2 -22.0586 1.00000
3 -21.3668 1.00000
4 -20.7079 1.00000
5 -10.3877 1.00000
6 -9.7105 1.00000
7 -9.5539 1.00000
8 -9.4965 1.00000
9 -8.8749 1.00000
10 -8.2689 1.00000
11 -8.2616 1.00000
12 -8.1804 1.00000
13 -7.5502 1.00000
14 -7.3877 1.00000
15 -7.3727 1.00000
16 -7.3193 1.00000
17 -7.2478 1.00000
18 -7.0704 1.00000
19 -7.0530 1.00000
20 -7.0341 1.00000
21 -7.0256 1.00000
22 -7.0077 1.00000
23 -6.8771 1.00000
24 -6.8576 1.00000
25 -6.8122 1.00000
26 -6.7912 1.00000
27 -6.7010 1.00000
28 -6.6960 1.00000
29 -6.6519 1.00000
30 -6.6358 1.00000
31 -6.6334 1.00000
32 -6.5651 1.00000
33 -6.5191 1.00000
34 -6.5115 1.00000
35 -6.4879 1.00000
36 -6.4728 1.00000
37 -6.4209 1.00000
38 -6.4157 1.00000
39 -6.3949 1.00000
40 -6.3133 1.00000
41 -6.2988 1.00000
42 -6.2952 1.00000
43 -6.2748 1.00000
44 -6.2678 1.00000
45 -6.1665 1.00000
46 -6.1525 1.00000
47 -6.1392 1.00000
48 -6.0889 1.00000
49 -6.0501 1.00000
50 -6.0473 1.00000
51 -6.0001 1.00000
52 -5.9893 1.00000
53 -5.9636 1.00000
54 -5.9539 1.00000
55 -5.9318 1.00000
56 -5.9168 1.00000
57 -5.9123 1.00000
58 -5.8967 1.00000
59 -5.8937 1.00000
60 -5.8919 1.00000
61 -5.8853 1.00000
62 -5.8804 1.00000
63 -5.8762 1.00000
64 -5.8711 1.00000
65 -5.7901 1.00000
66 -5.7801 1.00000
67 -5.7497 1.00000
68 -5.7210 1.00000
69 -5.7039 1.00000
70 -5.6454 1.00000
71 -5.6208 1.00000
72 -5.5930 1.00000
73 -5.5375 1.00000
74 -5.5216 1.00000
75 -5.5191 1.00000
76 -5.4795 1.00000
77 -5.4752 1.00000
78 -5.4705 1.00000
79 -5.3329 1.00000
80 -5.3281 1.00000
81 -5.2176 1.00000
82 -5.2116 1.00000
83 -5.1526 1.00000
84 -5.1480 1.00000
85 -5.1146 1.00000
86 -5.0954 1.00000
87 -5.0895 1.00000
88 -5.0121 1.00000
89 -5.0020 1.00000
90 -4.9863 1.00000
91 -4.9772 1.00000
92 -4.9485 1.00000
93 -4.9377 1.00000
94 -4.9091 1.00000
95 -4.9041 1.00000
96 -4.8924 1.00000
97 -4.8194 1.00000
98 -4.8093 1.00000
99 -4.7899 1.00000
100 -4.7532 1.00000
101 -4.7429 1.00000
102 -4.7121 1.00000
103 -4.7036 1.00000
104 -4.6854 1.00000
105 -4.6780 1.00000
106 -4.6551 1.00000
107 -4.6259 1.00000
108 -4.5959 1.00000
109 -4.5591 1.00000
110 -4.5525 1.00000
111 -4.5298 1.00000
112 -4.5227 1.00000
113 -4.4880 1.00000
114 -4.4791 1.00000
115 -4.4418 1.00000
116 -4.4342 1.00000
117 -4.3958 1.00000
118 -4.3248 1.00000
119 -4.3021 1.00000
120 -4.2954 1.00000
121 -4.2750 1.00000
122 -4.2585 1.00000
123 -4.2247 1.00000
124 -4.1892 1.00000
125 -4.1652 1.00000
126 -4.1024 1.00000
127 -4.0945 1.00000
128 -4.0899 1.00000
129 -4.0709 1.00000
130 -4.0562 1.00000
131 -4.0482 1.00000
132 -3.9940 1.00000
133 -3.9898 1.00000
134 -3.9883 1.00000
135 -3.9823 1.00000
136 -3.9693 1.00000
137 -3.9330 1.00000
138 -3.9169 1.00000
139 -3.9041 1.00000
140 -3.8968 1.00000
141 -3.8840 1.00000
142 -3.8666 1.00000
143 -3.8584 1.00000
144 -3.8226 1.00000
145 -3.7995 1.00000
146 -3.7894 1.00000
147 -3.6998 1.00000
148 -3.6963 1.00000
149 -3.6871 1.00000
150 -3.6842 1.00000
151 -3.6776 1.00000
152 -3.6736 1.00000
153 -3.6406 1.00000
154 -3.6089 1.00000
155 -3.6063 1.00000
156 -3.5835 1.00000
157 -3.5568 1.00000
158 -3.5497 1.00000
159 -3.5419 1.00000
160 -3.5328 1.00000
161 -3.5037 1.00000
162 -3.4945 1.00000
163 -3.4828 1.00000
164 -3.4750 1.00000
165 -3.4710 1.00000
166 -3.4592 1.00000
167 -3.4555 1.00000
168 -3.4296 1.00000
169 -3.4141 1.00000
170 -3.4095 1.00000
171 -3.3608 1.00000
172 -3.3568 1.00000
173 -3.3460 1.00000
174 -3.3290 1.00000
175 -3.3256 1.00000
176 -3.3174 1.00000
177 -3.3040 1.00000
178 -3.2997 1.00000
179 -3.2935 1.00000
180 -3.2735 1.00000
181 -3.2655 1.00000
182 -3.2157 1.00000
183 -3.2036 1.00000
184 -3.1871 1.00000
185 -3.1705 1.00000
186 -3.1664 1.00000
187 -3.1628 1.00000
188 -3.1434 1.00000
189 -3.1361 1.00000
190 -3.1209 1.00000
191 -3.1146 1.00000
192 -3.1110 1.00000
193 -3.1069 1.00000
194 -3.0936 1.00000
195 -3.0894 1.00000
196 -3.0749 1.00000
197 -3.0644 1.00000
198 -3.0296 1.00000
199 -3.0104 1.00000
200 -3.0038 1.00000
201 -2.9307 1.00000
202 -2.9119 1.00000
203 -2.9058 1.00000
204 -2.8388 1.00000
205 -2.8280 1.00000
206 -2.8216 1.00000
207 -2.7993 1.00000
208 -2.7957 1.00000
209 -2.7661 1.00000
210 -2.7037 1.00000
211 -2.6914 1.00000
212 -2.6863 1.00000
213 -2.6813 1.00000
214 -2.6775 1.00000
215 -2.5505 1.00000
216 -2.5431 1.00000
217 -2.5217 1.00000
218 -2.5181 1.00000
219 -2.5030 1.00000
220 -2.4912 1.00000
221 -2.4559 1.00000
222 -2.3641 1.00000
223 -2.3595 1.00000
224 -2.3523 1.00000
225 -2.3471 1.00000
226 -2.3397 1.00000
227 -2.3390 1.00000
228 -2.3343 1.00000
229 -2.3299 1.00000
230 -2.3227 1.00000
231 -2.3092 1.00000
232 -2.3030 1.00000
233 -2.2711 1.00000
234 -2.2541 1.00000
235 -2.2444 1.00000
236 -2.2351 1.00000
237 -2.2289 1.00000
238 -2.1485 1.00000
239 -2.1428 1.00000
240 -2.1411 1.00000
241 -2.1356 1.00000
242 -2.0924 1.00000
243 -2.0774 1.00000
244 -2.0648 1.00000
245 -2.0123 1.00000
246 -1.9736 1.00000
247 -1.9409 1.00000
248 -1.9371 1.00000
249 -1.9103 1.00000
250 -1.8948 1.00000
251 -1.8804 1.00000
252 -1.8706 1.00000
253 -1.7961 1.00000
254 -1.7915 1.00000
255 -1.7659 1.00000
256 -1.7520 1.00000
257 -1.6940 1.00000
258 -1.6873 1.00000
259 -1.6141 1.00000
260 -1.5910 1.00000
261 -1.5801 1.00000
262 -1.5668 1.00000
263 -1.5611 1.00000
264 -1.5479 1.00000
265 -1.5443 1.00000
266 -1.5024 1.00000
267 -1.4947 1.00000
268 -1.4135 1.00000
269 -1.4001 1.00000
270 -1.3775 1.00000
271 -1.3720 1.00000
272 -1.3686 1.00000
273 -1.3442 1.00000
274 -1.3243 1.00000
275 -1.3180 1.00000
276 -1.2989 1.00000
277 -1.2932 1.00000
278 -1.2841 1.00000
279 -1.2772 1.00000
280 -1.2728 1.00000
281 -1.2520 1.00000
282 -1.2343 1.00000
283 -1.2313 1.00000
284 -1.2050 1.00000
285 -1.1822 1.00000
286 -1.1771 1.00000
287 -1.1660 1.00000
288 -1.1394 1.00000
289 -1.1140 1.00000
290 -1.0780 1.00000
291 -1.0755 1.00000
292 -1.0378 1.00000
293 -1.0195 1.00000
294 -1.0172 1.00000
295 -1.0147 1.00000
296 -1.0049 1.00000
297 -0.9748 1.00000
298 -0.8650 1.00000
299 -0.8522 1.00000
300 -0.8232 1.00000
301 -0.8108 1.00000
302 -0.7977 1.00000
303 -0.7942 1.00000
304 -0.7756 1.00000
305 -0.7513 1.00000
306 -0.7330 1.00000
307 -0.6970 1.00000
308 -0.6786 1.00000
309 -0.6641 1.00000
310 -0.6257 1.00000
311 -0.6120 1.00000
312 -0.6108 1.00000
313 -0.5927 1.00000
314 -0.5617 1.00000
315 -0.5501 1.00000
316 -0.5442 1.00000
317 -0.4959 1.00000
318 -0.4916 1.00000
319 -0.4842 1.00000
320 -0.4757 1.00000
321 -0.4385 1.00000
322 -0.4269 1.00000
323 -0.3944 1.00000
324 -0.3885 1.00000
325 -0.3693 1.00000
326 -0.3649 1.00000
327 -0.3580 1.00000
328 -0.3495 1.00001
329 -0.3459 1.00001
330 -0.3157 1.00033
331 -0.3128 1.00044
332 -0.2993 1.00154
333 -0.2986 1.00163
334 -0.2846 1.00493
335 -0.2790 1.00727
336 -0.2341 1.03396
337 -0.1946 0.77138
338 -0.1715 0.39970
339 -0.1648 0.29213
340 -0.1506 0.11009
341 -0.1136 -0.03504
342 -0.1078 -0.03201
343 -0.1009 -0.02617
344 -0.0980 -0.02350
345 -0.0941 -0.01995
346 -0.0883 -0.01506
347 -0.0659 -0.00352
348 -0.0631 -0.00284
349 0.0563 -0.00000
350 0.0881 -0.00000
351 0.0920 -0.00000
352 0.1246 -0.00000
353 0.1347 -0.00000
354 0.1528 -0.00000
355 0.1665 -0.00000
356 0.1693 -0.00000
357 0.3606 -0.00000
358 0.4769 -0.00000
359 0.4919 -0.00000
360 0.4932 -0.00000
361 0.5932 -0.00000
362 0.6410 -0.00000
363 0.6743 -0.00000
364 0.6839 -0.00000
365 0.7685 -0.00000
366 1.2618 0.00000
367 1.3401 0.00000
368 1.4242 0.00000
369 1.4345 0.00000
370 1.5141 0.00000
371 1.5984 0.00000
372 1.7016 0.00000
373 1.7495 0.00000
374 1.7980 0.00000
375 1.8002 0.00000
376 1.8913 0.00000
377 2.0116 0.00000
378 2.1252 0.00000
379 2.1323 0.00000
380 2.3090 0.00000
381 2.3143 0.00000
382 2.7738 0.00000
383 2.7990 0.00000
384 2.8070 0.00000
385 2.8476 0.00000
386 2.9935 0.00000
387 3.0991 0.00000
388 3.3434 0.00000
389 3.3454 0.00000
390 3.3767 0.00000
391 3.4033 0.00000
392 3.7951 0.00000
393 3.8356 0.00000
394 3.9459 0.00000
395 3.9816 0.00000
396 4.0453 0.00000
397 4.1189 0.00000
398 4.1590 0.00000
399 4.2756 0.00000
400 4.2873 0.00000
401 4.5717 0.00000
402 4.9619 0.00000
403 5.0516 0.00000
404 5.0746 0.00000
405 5.0796 0.00000
406 5.2338 0.00000
407 5.2797 0.00000
408 5.3639 0.00000
409 5.4161 0.00000
410 5.4460 0.00000
411 5.4859 0.00000
412 5.5495 0.00000
413 5.6276 0.00000
414 5.7333 0.00000
415 5.7552 0.00000
416 5.8165 0.00000
417 5.8354 0.00000
418 5.9340 0.00000
419 5.9767 0.00000
420 6.0066 0.00000
421 6.0098 0.00000
422 6.0234 0.00000
423 6.0332 0.00000
424 6.0433 0.00000
425 6.0768 0.00000
426 6.0919 0.00000
427 6.1636 0.00000
428 6.2152 0.00000
429 6.3833 0.00000
430 6.4816 0.00000
431 6.5075 0.00000
432 6.5509 0.00000
433 6.6045 0.00000
434 6.7000 0.00000
435 6.7350 0.00000
436 6.7841 0.00000
437 6.7987 0.00000
438 6.8171 0.00000
439 6.8536 0.00000
440 6.8872 0.00000
441 6.9036 0.00000
442 6.9672 0.00000
443 6.9767 0.00000
444 7.0191 0.00000
445 7.0819 0.00000
446 7.1761 0.00000
447 7.2228 0.00000
448 7.2682 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.4997 1.00000
2 -22.0586 1.00000
3 -21.3668 1.00000
4 -20.7079 1.00000
5 -10.3877 1.00000
6 -9.7107 1.00000
7 -9.5541 1.00000
8 -9.4965 1.00000
9 -8.8754 1.00000
10 -8.2666 1.00000
11 -8.2620 1.00000
12 -8.1808 1.00000
13 -7.5542 1.00000
14 -7.3826 1.00000
15 -7.3742 1.00000
16 -7.3164 1.00000
17 -7.2464 1.00000
18 -7.0707 1.00000
19 -7.0501 1.00000
20 -7.0354 1.00000
21 -7.0280 1.00000
22 -7.0068 1.00000
23 -6.8896 1.00000
24 -6.8543 1.00000
25 -6.8155 1.00000
26 -6.7912 1.00000
27 -6.6996 1.00000
28 -6.6982 1.00000
29 -6.6506 1.00000
30 -6.6341 1.00000
31 -6.6302 1.00000
32 -6.5653 1.00000
33 -6.5199 1.00000
34 -6.5141 1.00000
35 -6.4838 1.00000
36 -6.4731 1.00000
37 -6.4185 1.00000
38 -6.4177 1.00000
39 -6.3927 1.00000
40 -6.3063 1.00000
41 -6.3040 1.00000
42 -6.2966 1.00000
43 -6.2759 1.00000
44 -6.2721 1.00000
45 -6.1615 1.00000
46 -6.1557 1.00000
47 -6.1373 1.00000
48 -6.0867 1.00000
49 -6.0557 1.00000
50 -6.0477 1.00000
51 -5.9913 1.00000
52 -5.9868 1.00000
53 -5.9649 1.00000
54 -5.9515 1.00000
55 -5.9306 1.00000
56 -5.9176 1.00000
57 -5.9068 1.00000
58 -5.8995 1.00000
59 -5.8930 1.00000
60 -5.8927 1.00000
61 -5.8853 1.00000
62 -5.8807 1.00000
63 -5.8787 1.00000
64 -5.8739 1.00000
65 -5.7909 1.00000
66 -5.7817 1.00000
67 -5.7426 1.00000
68 -5.7197 1.00000
69 -5.7051 1.00000
70 -5.6481 1.00000
71 -5.6230 1.00000
72 -5.5898 1.00000
73 -5.5379 1.00000
74 -5.5229 1.00000
75 -5.5178 1.00000
76 -5.4808 1.00000
77 -5.4765 1.00000
78 -5.4678 1.00000
79 -5.3283 1.00000
80 -5.3269 1.00000
81 -5.2164 1.00000
82 -5.2092 1.00000
83 -5.1752 1.00000
84 -5.1517 1.00000
85 -5.1125 1.00000
86 -5.0957 1.00000
87 -5.0828 1.00000
88 -5.0148 1.00000
89 -5.0009 1.00000
90 -4.9875 1.00000
91 -4.9803 1.00000
92 -4.9540 1.00000
93 -4.9399 1.00000
94 -4.9125 1.00000
95 -4.9020 1.00000
96 -4.8697 1.00000
97 -4.8446 1.00000
98 -4.8113 1.00000
99 -4.7862 1.00000
100 -4.7527 1.00000
101 -4.7241 1.00000
102 -4.7100 1.00000
103 -4.7001 1.00000
104 -4.6823 1.00000
105 -4.6765 1.00000
106 -4.6473 1.00000
107 -4.6265 1.00000
108 -4.6039 1.00000
109 -4.5605 1.00000
110 -4.5496 1.00000
111 -4.5333 1.00000
112 -4.5285 1.00000
113 -4.4875 1.00000
114 -4.4806 1.00000
115 -4.4440 1.00000
116 -4.4349 1.00000
117 -4.3950 1.00000
118 -4.3216 1.00000
119 -4.3039 1.00000
120 -4.2968 1.00000
121 -4.2736 1.00000
122 -4.2556 1.00000
123 -4.2398 1.00000
124 -4.1861 1.00000
125 -4.1521 1.00000
126 -4.1035 1.00000
127 -4.0899 1.00000
128 -4.0860 1.00000
129 -4.0749 1.00000
130 -4.0579 1.00000
131 -4.0440 1.00000
132 -3.9897 1.00000
133 -3.9882 1.00000
134 -3.9823 1.00000
135 -3.9792 1.00000
136 -3.9734 1.00000
137 -3.9227 1.00000
138 -3.9147 1.00000
139 -3.9084 1.00000
140 -3.9002 1.00000
141 -3.8894 1.00000
142 -3.8711 1.00000
143 -3.8667 1.00000
144 -3.8312 1.00000
145 -3.8068 1.00000
146 -3.7858 1.00000
147 -3.6998 1.00000
148 -3.6929 1.00000
149 -3.6851 1.00000
150 -3.6838 1.00000
151 -3.6771 1.00000
152 -3.6736 1.00000
153 -3.6406 1.00000
154 -3.6083 1.00000
155 -3.5977 1.00000
156 -3.5822 1.00000
157 -3.5600 1.00000
158 -3.5560 1.00000
159 -3.5392 1.00000
160 -3.5341 1.00000
161 -3.5084 1.00000
162 -3.4935 1.00000
163 -3.4896 1.00000
164 -3.4829 1.00000
165 -3.4701 1.00000
166 -3.4656 1.00000
167 -3.4566 1.00000
168 -3.4392 1.00000
169 -3.4213 1.00000
170 -3.4109 1.00000
171 -3.3624 1.00000
172 -3.3571 1.00000
173 -3.3496 1.00000
174 -3.3304 1.00000
175 -3.3226 1.00000
176 -3.3141 1.00000
177 -3.3078 1.00000
178 -3.3030 1.00000
179 -3.2970 1.00000
180 -3.2734 1.00000
181 -3.2641 1.00000
182 -3.2140 1.00000
183 -3.2049 1.00000
184 -3.1896 1.00000
185 -3.1660 1.00000
186 -3.1628 1.00000
187 -3.1596 1.00000
188 -3.1451 1.00000
189 -3.1254 1.00000
190 -3.1194 1.00000
191 -3.1129 1.00000
192 -3.1063 1.00000
193 -3.0985 1.00000
194 -3.0884 1.00000
195 -3.0870 1.00000
196 -3.0743 1.00000
197 -3.0619 1.00000
198 -3.0374 1.00000
199 -3.0088 1.00000
200 -3.0035 1.00000
201 -2.9202 1.00000
202 -2.9160 1.00000
203 -2.9025 1.00000
204 -2.8370 1.00000
205 -2.8313 1.00000
206 -2.8242 1.00000
207 -2.7974 1.00000
208 -2.7895 1.00000
209 -2.7768 1.00000
210 -2.7047 1.00000
211 -2.6969 1.00000
212 -2.6897 1.00000
213 -2.6821 1.00000
214 -2.6785 1.00000
215 -2.5526 1.00000
216 -2.5459 1.00000
217 -2.5182 1.00000
218 -2.5162 1.00000
219 -2.5102 1.00000
220 -2.4825 1.00000
221 -2.4568 1.00000
222 -2.3649 1.00000
223 -2.3587 1.00000
224 -2.3513 1.00000
225 -2.3419 1.00000
226 -2.3385 1.00000
227 -2.3368 1.00000
228 -2.3339 1.00000
229 -2.3314 1.00000
230 -2.3215 1.00000
231 -2.3115 1.00000
232 -2.3018 1.00000
233 -2.2720 1.00000
234 -2.2473 1.00000
235 -2.2441 1.00000
236 -2.2314 1.00000
237 -2.2277 1.00000
238 -2.1509 1.00000
239 -2.1452 1.00000
240 -2.1388 1.00000
241 -2.1363 1.00000
242 -2.0912 1.00000
243 -2.0767 1.00000
244 -2.0687 1.00000
245 -2.0106 1.00000
246 -1.9751 1.00000
247 -1.9413 1.00000
248 -1.9357 1.00000
249 -1.9014 1.00000
250 -1.8928 1.00000
251 -1.8868 1.00000
252 -1.8718 1.00000
253 -1.7962 1.00000
254 -1.7898 1.00000
255 -1.7648 1.00000
256 -1.7541 1.00000
257 -1.6938 1.00000
258 -1.6847 1.00000
259 -1.6127 1.00000
260 -1.5909 1.00000
261 -1.5854 1.00000
262 -1.5669 1.00000
263 -1.5613 1.00000
264 -1.5485 1.00000
265 -1.5434 1.00000
266 -1.5057 1.00000
267 -1.4947 1.00000
268 -1.4109 1.00000
269 -1.4011 1.00000
270 -1.3781 1.00000
271 -1.3747 1.00000
272 -1.3711 1.00000
273 -1.3506 1.00000
274 -1.3214 1.00000
275 -1.3177 1.00000
276 -1.2987 1.00000
277 -1.2890 1.00000
278 -1.2829 1.00000
279 -1.2772 1.00000
280 -1.2716 1.00000
281 -1.2468 1.00000
282 -1.2363 1.00000
283 -1.2303 1.00000
284 -1.2060 1.00000
285 -1.1825 1.00000
286 -1.1759 1.00000
287 -1.1653 1.00000
288 -1.1400 1.00000
289 -1.1196 1.00000
290 -1.0775 1.00000
291 -1.0753 1.00000
292 -1.0370 1.00000
293 -1.0206 1.00000
294 -1.0167 1.00000
295 -1.0139 1.00000
296 -1.0040 1.00000
297 -0.9740 1.00000
298 -0.8640 1.00000
299 -0.8533 1.00000
300 -0.8296 1.00000
301 -0.8109 1.00000
302 -0.7987 1.00000
303 -0.7939 1.00000
304 -0.7680 1.00000
305 -0.7504 1.00000
306 -0.7339 1.00000
307 -0.6958 1.00000
308 -0.6770 1.00000
309 -0.6636 1.00000
310 -0.6252 1.00000
311 -0.6117 1.00000
312 -0.6099 1.00000
313 -0.5936 1.00000
314 -0.5623 1.00000
315 -0.5503 1.00000
316 -0.5473 1.00000
317 -0.4954 1.00000
318 -0.4908 1.00000
319 -0.4864 1.00000
320 -0.4753 1.00000
321 -0.4384 1.00000
322 -0.4273 1.00000
323 -0.3963 1.00000
324 -0.3867 1.00000
325 -0.3736 1.00000
326 -0.3653 1.00000
327 -0.3622 1.00000
328 -0.3475 1.00001
329 -0.3441 1.00001
330 -0.3153 1.00034
331 -0.3116 1.00049
332 -0.2988 1.00160
333 -0.2976 1.00178
334 -0.2844 1.00500
335 -0.2784 1.00753
336 -0.2364 1.03508
337 -0.1905 0.71223
338 -0.1699 0.37299
339 -0.1593 0.21307
340 -0.1516 0.12039
341 -0.1117 -0.03434
342 -0.1023 -0.02744
343 -0.0992 -0.02465
344 -0.0972 -0.02274
345 -0.0913 -0.01749
346 -0.0847 -0.01240
347 -0.0659 -0.00353
348 -0.0630 -0.00280
349 0.0610 -0.00000
350 0.0916 -0.00000
351 0.0936 -0.00000
352 0.1173 -0.00000
353 0.1317 -0.00000
354 0.1479 -0.00000
355 0.1641 -0.00000
356 0.1690 -0.00000
357 0.3576 -0.00000
358 0.4822 -0.00000
359 0.4924 -0.00000
360 0.4929 -0.00000
361 0.5910 -0.00000
362 0.6344 -0.00000
363 0.6751 -0.00000
364 0.6825 -0.00000
365 0.7650 -0.00000
366 1.2604 0.00000
367 1.3390 0.00000
368 1.4313 0.00000
369 1.4329 0.00000
370 1.4949 0.00000
371 1.6064 0.00000
372 1.7039 0.00000
373 1.7544 0.00000
374 1.7968 0.00000
375 1.7997 0.00000
376 1.8981 0.00000
377 2.0103 0.00000
378 2.1229 0.00000
379 2.1284 0.00000
380 2.3073 0.00000
381 2.3123 0.00000
382 2.7715 0.00000
383 2.7959 0.00000
384 2.8127 0.00000
385 2.8437 0.00000
386 2.9759 0.00000
387 3.1189 0.00000
388 3.3439 0.00000
389 3.3472 0.00000
390 3.3714 0.00000
391 3.4011 0.00000
392 3.7980 0.00000
393 3.8520 0.00000
394 3.9048 0.00000
395 3.9708 0.00000
396 4.0766 0.00000
397 4.1168 0.00000
398 4.1424 0.00000
399 4.2731 0.00000
400 4.3014 0.00000
401 4.5893 0.00000
402 4.9050 0.00000
403 5.0688 0.00000
404 5.0809 0.00000
405 5.1393 0.00000
406 5.2444 0.00000
407 5.3067 0.00000
408 5.3697 0.00000
409 5.4005 0.00000
410 5.4477 0.00000
411 5.4878 0.00000
412 5.5272 0.00000
413 5.5711 0.00000
414 5.7026 0.00000
415 5.7664 0.00000
416 5.8108 0.00000
417 5.8533 0.00000
418 5.9031 0.00000
419 5.9534 0.00000
420 5.9977 0.00000
421 6.0121 0.00000
422 6.0191 0.00000
423 6.0324 0.00000
424 6.0413 0.00000
425 6.0603 0.00000
426 6.1350 0.00000
427 6.1841 0.00000
428 6.2331 0.00000
429 6.3496 0.00000
430 6.4585 0.00000
431 6.5028 0.00000
432 6.6094 0.00000
433 6.6606 0.00000
434 6.6900 0.00000
435 6.7337 0.00000
436 6.7543 0.00000
437 6.8082 0.00000
438 6.8153 0.00000
439 6.8446 0.00000
440 6.8920 0.00000
441 6.9322 0.00000
442 6.9525 0.00000
443 6.9845 0.00000
444 7.0232 0.00000
445 7.0711 0.00000
446 7.1606 0.00000
447 7.2309 0.00000
448 7.2746 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4997 1.00000
2 -22.0587 1.00000
3 -21.3669 1.00000
4 -20.7080 1.00000
5 -10.3877 1.00000
6 -9.7101 1.00000
7 -9.4976 1.00000
8 -9.0929 1.00000
9 -9.0888 1.00000
10 -9.0870 1.00000
11 -7.7594 1.00000
12 -7.7310 1.00000
13 -7.7256 1.00000
14 -7.4057 1.00000
15 -7.3936 1.00000
16 -7.3868 1.00000
17 -7.3015 1.00000
18 -6.9675 1.00000
19 -6.9215 1.00000
20 -6.9197 1.00000
21 -6.9156 1.00000
22 -6.9141 1.00000
23 -6.9099 1.00000
24 -6.8319 1.00000
25 -6.6404 1.00000
26 -6.6311 1.00000
27 -6.6234 1.00000
28 -6.6030 1.00000
29 -6.5973 1.00000
30 -6.5920 1.00000
31 -6.5687 1.00000
32 -6.5553 1.00000
33 -6.5519 1.00000
34 -6.5510 1.00000
35 -6.5467 1.00000
36 -6.5412 1.00000
37 -6.5389 1.00000
38 -6.4744 1.00000
39 -6.4095 1.00000
40 -6.4056 1.00000
41 -6.4030 1.00000
42 -6.3951 1.00000
43 -6.3908 1.00000
44 -6.3809 1.00000
45 -6.3564 1.00000
46 -6.3551 1.00000
47 -6.3494 1.00000
48 -6.1216 1.00000
49 -6.1094 1.00000
50 -6.1063 1.00000
51 -6.1050 1.00000
52 -6.1023 1.00000
53 -6.0991 1.00000
54 -5.9949 1.00000
55 -5.9831 1.00000
56 -5.9771 1.00000
57 -5.9383 1.00000
58 -5.8926 1.00000
59 -5.8923 1.00000
60 -5.8898 1.00000
61 -5.8879 1.00000
62 -5.8867 1.00000
63 -5.7090 1.00000
64 -5.6317 1.00000
65 -5.6280 1.00000
66 -5.6023 1.00000
67 -5.5939 1.00000
68 -5.5899 1.00000
69 -5.5884 1.00000
70 -5.5847 1.00000
71 -5.5833 1.00000
72 -5.5801 1.00000
73 -5.5614 1.00000
74 -5.5568 1.00000
75 -5.5190 1.00000
76 -5.4658 1.00000
77 -5.4629 1.00000
78 -5.4584 1.00000
79 -5.4534 1.00000
80 -5.4516 1.00000
81 -5.4426 1.00000
82 -5.3271 1.00000
83 -5.3222 1.00000
84 -5.3035 1.00000
85 -5.1287 1.00000
86 -5.1047 1.00000
87 -5.0985 1.00000
88 -5.0191 1.00000
89 -4.9760 1.00000
90 -4.9711 1.00000
91 -4.9681 1.00000
92 -4.9665 1.00000
93 -4.9615 1.00000
94 -4.9531 1.00000
95 -4.9464 1.00000
96 -4.9417 1.00000
97 -4.9350 1.00000
98 -4.9270 1.00000
99 -4.8353 1.00000
100 -4.8273 1.00000
101 -4.8244 1.00000
102 -4.7738 1.00000
103 -4.7139 1.00000
104 -4.6431 1.00000
105 -4.6382 1.00000
106 -4.6347 1.00000
107 -4.6326 1.00000
108 -4.6280 1.00000
109 -4.6125 1.00000
110 -4.5890 1.00000
111 -4.4937 1.00000
112 -4.4913 1.00000
113 -4.4747 1.00000
114 -4.3586 1.00000
115 -4.3555 1.00000
116 -4.3380 1.00000
117 -4.3095 1.00000
118 -4.2603 1.00000
119 -4.2572 1.00000
120 -4.2545 1.00000
121 -4.2514 1.00000
122 -4.2480 1.00000
123 -4.2450 1.00000
124 -4.2417 1.00000
125 -4.2373 1.00000
126 -4.2293 1.00000
127 -4.2255 1.00000
128 -4.2226 1.00000
129 -4.1728 1.00000
130 -3.9807 1.00000
131 -3.9611 1.00000
132 -3.9541 1.00000
133 -3.9262 1.00000
134 -3.9244 1.00000
135 -3.9182 1.00000
136 -3.9136 1.00000
137 -3.9085 1.00000
138 -3.8870 1.00000
139 -3.8670 1.00000
140 -3.8509 1.00000
141 -3.7907 1.00000
142 -3.7871 1.00000
143 -3.7789 1.00000
144 -3.7740 1.00000
145 -3.7682 1.00000
146 -3.7646 1.00000
147 -3.6933 1.00000
148 -3.6886 1.00000
149 -3.6854 1.00000
150 -3.6819 1.00000
151 -3.6756 1.00000
152 -3.6678 1.00000
153 -3.6638 1.00000
154 -3.6593 1.00000
155 -3.6359 1.00000
156 -3.6105 1.00000
157 -3.6041 1.00000
158 -3.5978 1.00000
159 -3.5967 1.00000
160 -3.5850 1.00000
161 -3.5800 1.00000
162 -3.5468 1.00000
163 -3.5437 1.00000
164 -3.5340 1.00000
165 -3.4791 1.00000
166 -3.4622 1.00000
167 -3.4420 1.00000
168 -3.4185 1.00000
169 -3.4024 1.00000
170 -3.3997 1.00000
171 -3.3925 1.00000
172 -3.3892 1.00000
173 -3.3836 1.00000
174 -3.3810 1.00000
175 -3.3766 1.00000
176 -3.3713 1.00000
177 -3.3642 1.00000
178 -3.3458 1.00000
179 -3.3405 1.00000
180 -3.3255 1.00000
181 -3.3066 1.00000
182 -3.3038 1.00000
183 -3.2937 1.00000
184 -3.2447 1.00000
185 -3.2396 1.00000
186 -3.2279 1.00000
187 -3.2069 1.00000
188 -3.2040 1.00000
189 -3.1891 1.00000
190 -3.1635 1.00000
191 -3.1308 1.00000
192 -3.0903 1.00000
193 -3.0640 1.00000
194 -3.0598 1.00000
195 -3.0539 1.00000
196 -3.0470 1.00000
197 -3.0162 1.00000
198 -2.9539 1.00000
199 -2.9493 1.00000
200 -2.9449 1.00000
201 -2.9395 1.00000
202 -2.9310 1.00000
203 -2.9119 1.00000
204 -2.8735 1.00000
205 -2.8655 1.00000
206 -2.8417 1.00000
207 -2.7889 1.00000
208 -2.7600 1.00000
209 -2.7549 1.00000
210 -2.6609 1.00000
211 -2.6423 1.00000
212 -2.6396 1.00000
213 -2.4708 1.00000
214 -2.3994 1.00000
215 -2.3834 1.00000
216 -2.3770 1.00000
217 -2.3118 1.00000
218 -2.3052 1.00000
219 -2.3028 1.00000
220 -2.2971 1.00000
221 -2.2926 1.00000
222 -2.2871 1.00000
223 -2.2696 1.00000
224 -2.2642 1.00000
225 -2.2546 1.00000
226 -2.2222 1.00000
227 -2.2148 1.00000
228 -2.1920 1.00000
229 -2.1876 1.00000
230 -2.1708 1.00000
231 -2.1620 1.00000
232 -2.1522 1.00000
233 -2.1472 1.00000
234 -2.1427 1.00000
235 -2.1360 1.00000
236 -2.1291 1.00000
237 -2.1225 1.00000
238 -2.1174 1.00000
239 -2.0469 1.00000
240 -2.0344 1.00000
241 -2.0280 1.00000
242 -2.0225 1.00000
243 -2.0144 1.00000
244 -2.0117 1.00000
245 -1.9903 1.00000
246 -1.9862 1.00000
247 -1.9344 1.00000
248 -1.8922 1.00000
249 -1.8861 1.00000
250 -1.8809 1.00000
251 -1.8749 1.00000
252 -1.8731 1.00000
253 -1.8634 1.00000
254 -1.8587 1.00000
255 -1.8521 1.00000
256 -1.8251 1.00000
257 -1.8220 1.00000
258 -1.8081 1.00000
259 -1.7914 1.00000
260 -1.7891 1.00000
261 -1.7812 1.00000
262 -1.5667 1.00000
263 -1.5544 1.00000
264 -1.5282 1.00000
265 -1.4480 1.00000
266 -1.4429 1.00000
267 -1.4393 1.00000
268 -1.3935 1.00000
269 -1.3867 1.00000
270 -1.3805 1.00000
271 -1.3776 1.00000
272 -1.3751 1.00000
273 -1.3530 1.00000
274 -1.2806 1.00000
275 -1.2772 1.00000
276 -1.2605 1.00000
277 -1.1779 1.00000
278 -1.1688 1.00000
279 -1.1651 1.00000
280 -1.1612 1.00000
281 -1.1559 1.00000
282 -1.1528 1.00000
283 -1.1405 1.00000
284 -1.1348 1.00000
285 -1.1146 1.00000
286 -1.0485 1.00000
287 -1.0260 1.00000
288 -1.0199 1.00000
289 -1.0083 1.00000
290 -1.0053 1.00000
291 -1.0039 1.00000
292 -0.9982 1.00000
293 -0.9963 1.00000
294 -0.9950 1.00000
295 -0.9922 1.00000
296 -0.9883 1.00000
297 -0.9618 1.00000
298 -0.9545 1.00000
299 -0.9523 1.00000
300 -0.9474 1.00000
301 -0.8996 1.00000
302 -0.8890 1.00000
303 -0.8642 1.00000
304 -0.7930 1.00000
305 -0.7189 1.00000
306 -0.7122 1.00000
307 -0.7023 1.00000
308 -0.6975 1.00000
309 -0.6958 1.00000
310 -0.6525 1.00000
311 -0.5958 1.00000
312 -0.5916 1.00000
313 -0.5824 1.00000
314 -0.5270 1.00000
315 -0.5178 1.00000
316 -0.5148 1.00000
317 -0.5123 1.00000
318 -0.5069 1.00000
319 -0.4879 1.00000
320 -0.4803 1.00000
321 -0.4774 1.00000
322 -0.4579 1.00000
323 -0.4200 1.00000
324 -0.4144 1.00000
325 -0.4099 1.00000
326 -0.4066 1.00000
327 -0.3985 1.00000
328 -0.3894 1.00000
329 -0.3733 1.00000
330 -0.3647 1.00000
331 -0.3564 1.00000
332 -0.3503 1.00001
333 -0.3477 1.00001
334 -0.3472 1.00001
335 -0.3433 1.00001
336 -0.3384 1.00003
337 -0.3354 1.00004
338 -0.3325 1.00005
339 -0.3308 1.00006
340 -0.3106 1.00054
341 -0.3025 1.00115
342 -0.2995 1.00151
343 -0.1889 0.68807
344 -0.0720 -0.00552
345 -0.0654 -0.00340
346 -0.0624 -0.00267
347 -0.0556 -0.00152
348 -0.0527 -0.00117
349 -0.0345 -0.00020
350 -0.0128 -0.00002
351 -0.0111 -0.00001
352 0.0235 -0.00000
353 0.2615 -0.00000
354 0.2642 -0.00000
355 0.2790 -0.00000
356 0.2828 -0.00000
357 0.2848 -0.00000
358 0.2901 -0.00000
359 0.4925 -0.00000
360 0.5008 -0.00000
361 0.5082 -0.00000
362 0.5137 -0.00000
363 0.5168 -0.00000
364 0.5179 -0.00000
365 0.6094 -0.00000
366 0.6303 -0.00000
367 0.6947 -0.00000
368 1.0154 -0.00000
369 1.0335 -0.00000
370 1.1310 -0.00000
371 1.3148 0.00000
372 1.5258 0.00000
373 1.5432 0.00000
374 1.5510 0.00000
375 1.5560 0.00000
376 1.5821 0.00000
377 1.7102 0.00000
378 2.5260 0.00000
379 2.5812 0.00000
380 2.6244 0.00000
381 2.7062 0.00000
382 2.7328 0.00000
383 2.8639 0.00000
384 3.1149 0.00000
385 3.1185 0.00000
386 3.1199 0.00000
387 3.5873 0.00000
388 3.5917 0.00000
389 3.6002 0.00000
390 3.7968 0.00000
391 3.8095 0.00000
392 3.8269 0.00000
393 3.8502 0.00000
394 3.8574 0.00000
395 3.9937 0.00000
396 4.0505 0.00000
397 4.0612 0.00000
398 4.0707 0.00000
399 4.4594 0.00000
400 4.4694 0.00000
401 4.4816 0.00000
402 4.5960 0.00000
403 4.7263 0.00000
404 4.7620 0.00000
405 4.7735 0.00000
406 4.8341 0.00000
407 4.9963 0.00000
408 5.2265 0.00000
409 5.3490 0.00000
410 5.3983 0.00000
411 5.5187 0.00000
412 5.5521 0.00000
413 5.7089 0.00000
414 5.7580 0.00000
415 5.8203 0.00000
416 5.8448 0.00000
417 5.8940 0.00000
418 5.9179 0.00000
419 5.9479 0.00000
420 6.0129 0.00000
421 6.0450 0.00000
422 6.0880 0.00000
423 6.1350 0.00000
424 6.1855 0.00000
425 6.2159 0.00000
426 6.3334 0.00000
427 6.3808 0.00000
428 6.4298 0.00000
429 6.4592 0.00000
430 6.4733 0.00000
431 6.5018 0.00000
432 6.5647 0.00000
433 6.6034 0.00000
434 6.6223 0.00000
435 6.6547 0.00000
436 6.6604 0.00000
437 6.6924 0.00000
438 6.7682 0.00000
439 6.8670 0.00000
440 6.9996 0.00000
441 7.0237 0.00000
442 7.0911 0.00000
443 7.2595 0.00000
444 7.2928 0.00000
445 7.3562 0.00000
446 7.4134 0.00000
447 7.4546 0.00000
448 7.5314 0.00000
Fermi energy: -0.1775133836
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4998 1.00000
2 -22.0587 1.00000
3 -21.3670 1.00000
4 -20.7079 1.00000
5 -10.3878 1.00000
6 -9.7998 1.00000
7 -9.7078 1.00000
8 -9.4972 1.00000
9 -8.4203 1.00000
10 -7.9721 1.00000
11 -7.9616 1.00000
12 -7.9582 1.00000
13 -7.9574 1.00000
14 -7.9533 1.00000
15 -7.9522 1.00000
16 -7.3670 1.00000
17 -7.2769 1.00000
18 -7.2606 1.00000
19 -7.0518 1.00000
20 -7.0286 1.00000
21 -7.0242 1.00000
22 -6.9533 1.00000
23 -6.8878 1.00000
24 -6.8833 1.00000
25 -6.8823 1.00000
26 -6.8561 1.00000
27 -6.8506 1.00000
28 -6.8505 1.00000
29 -6.8479 1.00000
30 -6.8461 1.00000
31 -6.7365 1.00000
32 -6.5621 1.00000
33 -6.4738 1.00000
34 -6.4268 1.00000
35 -6.4208 1.00000
36 -6.4165 1.00000
37 -6.1344 1.00000
38 -6.1227 1.00000
39 -6.1216 1.00000
40 -6.1208 1.00000
41 -6.1182 1.00000
42 -6.1173 1.00000
43 -6.1158 1.00000
44 -6.1119 1.00000
45 -6.1053 1.00000
46 -6.1031 1.00000
47 -6.1016 1.00000
48 -6.1003 1.00000
49 -6.0985 1.00000
50 -6.0978 1.00000
51 -6.0931 1.00000
52 -6.0059 1.00000
53 -5.9979 1.00000
54 -5.9972 1.00000
55 -5.9754 1.00000
56 -5.9575 1.00000
57 -5.9514 1.00000
58 -5.9470 1.00000
59 -5.9462 1.00000
60 -5.9440 1.00000
61 -5.8146 1.00000
62 -5.7554 1.00000
63 -5.7506 1.00000
64 -5.7485 1.00000
65 -5.7455 1.00000
66 -5.7377 1.00000
67 -5.6670 1.00000
68 -5.6340 1.00000
69 -5.6287 1.00000
70 -5.6270 1.00000
71 -5.6234 1.00000
72 -5.6229 1.00000
73 -5.5861 1.00000
74 -5.2838 1.00000
75 -5.2767 1.00000
76 -5.2721 1.00000
77 -5.2699 1.00000
78 -5.2681 1.00000
79 -5.2668 1.00000
80 -5.1895 1.00000
81 -5.1655 1.00000
82 -5.1604 1.00000
83 -5.1258 1.00000
84 -5.1122 1.00000
85 -5.1100 1.00000
86 -5.1080 1.00000
87 -5.1060 1.00000
88 -5.0864 1.00000
89 -5.0737 1.00000
90 -5.0703 1.00000
91 -5.0696 1.00000
92 -5.0662 1.00000
93 -5.0618 1.00000
94 -5.0585 1.00000
95 -4.8312 1.00000
96 -4.6652 1.00000
97 -4.6530 1.00000
98 -4.6495 1.00000
99 -4.6421 1.00000
100 -4.6405 1.00000
101 -4.6306 1.00000
102 -4.6142 1.00000
103 -4.6103 1.00000
104 -4.6085 1.00000
105 -4.6041 1.00000
106 -4.6005 1.00000
107 -4.5986 1.00000
108 -4.5967 1.00000
109 -4.5948 1.00000
110 -4.5928 1.00000
111 -4.5896 1.00000
112 -4.5804 1.00000
113 -4.5467 1.00000
114 -4.4712 1.00000
115 -4.4696 1.00000
116 -4.4650 1.00000
117 -4.4621 1.00000
118 -4.4589 1.00000
119 -4.4183 1.00000
120 -4.2870 1.00000
121 -4.1866 1.00000
122 -4.1825 1.00000
123 -4.1795 1.00000
124 -4.1715 1.00000
125 -4.1685 1.00000
126 -4.1655 1.00000
127 -4.1629 1.00000
128 -4.1602 1.00000
129 -4.1163 1.00000
130 -4.0880 1.00000
131 -4.0832 1.00000
132 -4.0693 1.00000
133 -4.0306 1.00000
134 -4.0228 1.00000
135 -4.0176 1.00000
136 -4.0163 1.00000
137 -4.0113 1.00000
138 -4.0098 1.00000
139 -3.9856 1.00000
140 -3.8786 1.00000
141 -3.8698 1.00000
142 -3.8648 1.00000
143 -3.8638 1.00000
144 -3.8618 1.00000
145 -3.8585 1.00000
146 -3.8531 1.00000
147 -3.8509 1.00000
148 -3.8370 1.00000
149 -3.7478 1.00000
150 -3.7462 1.00000
151 -3.6358 1.00000
152 -3.6331 1.00000
153 -3.6301 1.00000
154 -3.6283 1.00000
155 -3.6229 1.00000
156 -3.6083 1.00000
157 -3.5635 1.00000
158 -3.5561 1.00000
159 -3.5527 1.00000
160 -3.4843 1.00000
161 -3.3939 1.00000
162 -3.3823 1.00000
163 -3.3803 1.00000
164 -3.3792 1.00000
165 -3.3771 1.00000
166 -3.3706 1.00000
167 -3.3073 1.00000
168 -3.2896 1.00000
169 -3.2789 1.00000
170 -3.2781 1.00000
171 -3.2705 1.00000
172 -3.2635 1.00000
173 -3.2575 1.00000
174 -3.2570 1.00000
175 -3.2139 1.00000
176 -3.2096 1.00000
177 -3.2011 1.00000
178 -3.1973 1.00000
179 -3.1903 1.00000
180 -3.1892 1.00000
181 -3.1874 1.00000
182 -3.1868 1.00000
183 -3.1834 1.00000
184 -3.1825 1.00000
185 -3.1812 1.00000
186 -3.1792 1.00000
187 -3.1750 1.00000
188 -3.1743 1.00000
189 -3.1716 1.00000
190 -3.1683 1.00000
191 -3.1663 1.00000
192 -3.1648 1.00000
193 -3.1621 1.00000
194 -3.1461 1.00000
195 -3.0571 1.00000
196 -3.0492 1.00000
197 -3.0436 1.00000
198 -3.0422 1.00000
199 -3.0384 1.00000
200 -3.0365 1.00000
201 -3.0236 1.00000
202 -2.9930 1.00000
203 -2.9920 1.00000
204 -2.9801 1.00000
205 -2.9704 1.00000
206 -2.9664 1.00000
207 -2.9373 1.00000
208 -2.9276 1.00000
209 -2.8947 1.00000
210 -2.8939 1.00000
211 -2.8804 1.00000
212 -2.8616 1.00000
213 -2.8588 1.00000
214 -2.8558 1.00000
215 -2.8456 1.00000
216 -2.8259 1.00000
217 -2.7824 1.00000
218 -2.4906 1.00000
219 -2.4863 1.00000
220 -2.4792 1.00000
221 -2.4787 1.00000
222 -2.4738 1.00000
223 -2.4664 1.00000
224 -2.4554 1.00000
225 -2.4030 1.00000
226 -2.4023 1.00000
227 -2.3991 1.00000
228 -2.3984 1.00000
229 -2.3955 1.00000
230 -2.3901 1.00000
231 -2.3442 1.00000
232 -2.3412 1.00000
233 -2.3357 1.00000
234 -2.3018 1.00000
235 -2.2881 1.00000
236 -2.2699 1.00000
237 -2.2092 1.00000
238 -2.2040 1.00000
239 -2.1958 1.00000
240 -2.1944 1.00000
241 -2.1929 1.00000
242 -2.1766 1.00000
243 -2.1194 1.00000
244 -2.1154 1.00000
245 -2.1128 1.00000
246 -2.1104 1.00000
247 -2.1007 1.00000
248 -2.0177 1.00000
249 -1.8324 1.00000
250 -1.8280 1.00000
251 -1.8239 1.00000
252 -1.8020 1.00000
253 -1.8006 1.00000
254 -1.7989 1.00000
255 -1.7783 1.00000
256 -1.7625 1.00000
257 -1.7578 1.00000
258 -1.7440 1.00000
259 -1.7314 1.00000
260 -1.7276 1.00000
261 -1.7260 1.00000
262 -1.7229 1.00000
263 -1.7076 1.00000
264 -1.7036 1.00000
265 -1.7005 1.00000
266 -1.6967 1.00000
267 -1.6930 1.00000
268 -1.6916 1.00000
269 -1.5340 1.00000
270 -1.5301 1.00000
271 -1.5285 1.00000
272 -1.5149 1.00000
273 -1.5022 1.00000
274 -1.5004 1.00000
275 -1.4778 1.00000
276 -1.4722 1.00000
277 -1.4638 1.00000
278 -1.4593 1.00000
279 -1.4535 1.00000
280 -1.4318 1.00000
281 -1.4134 1.00000
282 -1.4088 1.00000
283 -1.4032 1.00000
284 -1.3994 1.00000
285 -1.3918 1.00000
286 -1.3698 1.00000
287 -1.3611 1.00000
288 -1.2498 1.00000
289 -1.2489 1.00000
290 -1.2347 1.00000
291 -1.2324 1.00000
292 -1.2311 1.00000
293 -1.2266 1.00000
294 -1.2248 1.00000
295 -1.1433 1.00000
296 -1.1398 1.00000
297 -1.1283 1.00000
298 -0.9445 1.00000
299 -0.9385 1.00000
300 -0.9135 1.00000
301 -0.7498 1.00000
302 -0.7421 1.00000
303 -0.7214 1.00000
304 -0.7179 1.00000
305 -0.7156 1.00000
306 -0.7129 1.00000
307 -0.6593 1.00000
308 -0.6559 1.00000
309 -0.6309 1.00000
310 -0.5220 1.00000
311 -0.5168 1.00000
312 -0.5126 1.00000
313 -0.5056 1.00000
314 -0.5035 1.00000
315 -0.4386 1.00000
316 -0.4035 1.00000
317 -0.3918 1.00000
318 -0.3382 1.00003
319 -0.3167 1.00030
320 -0.3148 1.00036
321 -0.3076 1.00073
322 -0.2091 0.93341
323 -0.1983 0.82057
324 -0.1564 0.17601
325 -0.1527 0.13145
326 -0.1393 0.01960
327 -0.1380 0.01263
328 -0.1370 0.00755
329 -0.1357 0.00129
330 -0.1343 -0.00486
331 -0.1310 -0.01643
332 -0.1287 -0.02244
333 -0.1273 -0.02565
334 -0.1248 -0.02985
335 -0.1046 -0.02946
336 -0.0902 -0.01656
337 -0.0877 -0.01454
338 -0.0849 -0.01247
339 0.0652 -0.00000
340 0.0780 -0.00000
341 0.0834 -0.00000
342 0.0886 -0.00000
343 0.0948 -0.00000
344 0.0986 -0.00000
345 0.1013 -0.00000
346 0.1018 -0.00000
347 0.1151 -0.00000
348 0.1169 -0.00000
349 0.1213 -0.00000
350 0.1240 -0.00000
351 0.1264 -0.00000
352 0.1297 -0.00000
353 0.2608 -0.00000
354 0.3886 -0.00000
355 0.3931 -0.00000
356 0.4061 -0.00000
357 0.4362 -0.00000
358 0.4364 -0.00000
359 0.4376 -0.00000
360 0.5192 -0.00000
361 0.7610 -0.00000
362 0.7653 -0.00000
363 0.8139 -0.00000
364 1.3104 0.00000
365 1.8768 0.00000
366 1.8804 0.00000
367 1.8822 0.00000
368 1.8842 0.00000
369 1.8857 0.00000
370 1.8862 0.00000
371 2.1418 0.00000
372 2.1538 0.00000
373 2.1869 0.00000
374 2.1907 0.00000
375 2.2042 0.00000
376 2.2140 0.00000
377 2.2204 0.00000
378 2.2317 0.00000
379 2.3613 0.00000
380 2.4085 0.00000
381 2.4124 0.00000
382 2.4225 0.00000
383 2.4279 0.00000
384 2.4348 0.00000
385 2.4684 0.00000
386 2.5562 0.00000
387 2.5630 0.00000
388 2.5933 0.00000
389 2.8875 0.00000
390 2.8942 0.00000
391 2.9017 0.00000
392 3.4971 0.00000
393 3.5205 0.00000
394 3.5255 0.00000
395 3.5337 0.00000
396 3.5515 0.00000
397 3.6304 0.00000
398 4.1390 0.00000
399 4.2990 0.00000
400 4.3799 0.00000
401 4.4883 0.00000
402 4.5121 0.00000
403 4.5730 0.00000
404 4.7209 0.00000
405 5.0311 0.00000
406 5.2265 0.00000
407 5.2879 0.00000
408 5.3327 0.00000
409 5.3524 0.00000
410 5.3921 0.00000
411 5.4022 0.00000
412 5.4159 0.00000
413 5.4466 0.00000
414 5.5369 0.00000
415 5.6990 0.00000
416 5.7909 0.00000
417 5.8280 0.00000
418 5.8913 0.00000
419 5.9065 0.00000
420 5.9319 0.00000
421 5.9673 0.00000
422 6.0647 0.00000
423 6.0980 0.00000
424 6.2490 0.00000
425 6.3101 0.00000
426 6.4076 0.00000
427 6.4222 0.00000
428 6.4355 0.00000
429 6.4745 0.00000
430 6.5240 0.00000
431 6.6020 0.00000
432 6.7810 0.00000
433 6.8542 0.00000
434 6.8524 0.00000
435 6.8986 0.00000
436 6.9716 0.00000
437 7.0462 0.00000
438 7.0838 0.00000
439 7.1306 0.00000
440 7.1895 0.00000
441 7.2327 0.00000
442 7.2829 0.00000
443 7.3526 0.00000
444 7.3763 0.00000
445 7.3976 0.00000
446 8.1933 0.00000
447 8.7370 0.00000
448 8.9467 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4997 1.00000
2 -22.0586 1.00000
3 -21.3668 1.00000
4 -20.7078 1.00000
5 -10.3877 1.00000
6 -9.7104 1.00000
7 -9.5541 1.00000
8 -9.4963 1.00000
9 -8.8746 1.00000
10 -8.2691 1.00000
11 -8.2617 1.00000
12 -8.1803 1.00000
13 -7.5517 1.00000
14 -7.3869 1.00000
15 -7.3734 1.00000
16 -7.3169 1.00000
17 -7.2451 1.00000
18 -7.0697 1.00000
19 -7.0507 1.00000
20 -7.0335 1.00000
21 -7.0257 1.00000
22 -7.0081 1.00000
23 -6.8829 1.00000
24 -6.8579 1.00000
25 -6.8117 1.00000
26 -6.7926 1.00000
27 -6.7003 1.00000
28 -6.6963 1.00000
29 -6.6532 1.00000
30 -6.6360 1.00000
31 -6.6338 1.00000
32 -6.5654 1.00000
33 -6.5185 1.00000
34 -6.5105 1.00000
35 -6.4840 1.00000
36 -6.4728 1.00000
37 -6.4202 1.00000
38 -6.4167 1.00000
39 -6.3911 1.00000
40 -6.3129 1.00000
41 -6.2987 1.00000
42 -6.2950 1.00000
43 -6.2734 1.00000
44 -6.2681 1.00000
45 -6.1647 1.00000
46 -6.1528 1.00000
47 -6.1378 1.00000
48 -6.0900 1.00000
49 -6.0538 1.00000
50 -6.0507 1.00000
51 -6.0008 1.00000
52 -5.9907 1.00000
53 -5.9648 1.00000
54 -5.9541 1.00000
55 -5.9315 1.00000
56 -5.9169 1.00000
57 -5.9129 1.00000
58 -5.8954 1.00000
59 -5.8935 1.00000
60 -5.8901 1.00000
61 -5.8839 1.00000
62 -5.8810 1.00000
63 -5.8786 1.00000
64 -5.8772 1.00000
65 -5.7893 1.00000
66 -5.7819 1.00000
67 -5.7420 1.00000
68 -5.7204 1.00000
69 -5.7005 1.00000
70 -5.6446 1.00000
71 -5.6217 1.00000
72 -5.5939 1.00000
73 -5.5379 1.00000
74 -5.5230 1.00000
75 -5.5189 1.00000
76 -5.4831 1.00000
77 -5.4735 1.00000
78 -5.4687 1.00000
79 -5.3314 1.00000
80 -5.3279 1.00000
81 -5.2197 1.00000
82 -5.2098 1.00000
83 -5.1568 1.00000
84 -5.1487 1.00000
85 -5.1171 1.00000
86 -5.0956 1.00000
87 -5.0817 1.00000
88 -5.0095 1.00000
89 -5.0017 1.00000
90 -4.9843 1.00000
91 -4.9768 1.00000
92 -4.9610 1.00000
93 -4.9364 1.00000
94 -4.9182 1.00000
95 -4.9049 1.00000
96 -4.8689 1.00000
97 -4.8306 1.00000
98 -4.8097 1.00000
99 -4.7939 1.00000
100 -4.7517 1.00000
101 -4.7369 1.00000
102 -4.7104 1.00000
103 -4.7053 1.00000
104 -4.6880 1.00000
105 -4.6752 1.00000
106 -4.6448 1.00000
107 -4.6256 1.00000
108 -4.6042 1.00000
109 -4.5604 1.00000
110 -4.5508 1.00000
111 -4.5263 1.00000
112 -4.5118 1.00000
113 -4.4867 1.00000
114 -4.4820 1.00000
115 -4.4420 1.00000
116 -4.4349 1.00000
117 -4.3978 1.00000
118 -4.3304 1.00000
119 -4.3018 1.00000
120 -4.2952 1.00000
121 -4.2673 1.00000
122 -4.2601 1.00000
123 -4.2099 1.00000
124 -4.1892 1.00000
125 -4.1793 1.00000
126 -4.1022 1.00000
127 -4.0939 1.00000
128 -4.0910 1.00000
129 -4.0851 1.00000
130 -4.0575 1.00000
131 -4.0444 1.00000
132 -3.9929 1.00000
133 -3.9890 1.00000
134 -3.9879 1.00000
135 -3.9818 1.00000
136 -3.9719 1.00000
137 -3.9375 1.00000
138 -3.9159 1.00000
139 -3.9037 1.00000
140 -3.8922 1.00000
141 -3.8880 1.00000
142 -3.8645 1.00000
143 -3.8620 1.00000
144 -3.8310 1.00000
145 -3.8021 1.00000
146 -3.7783 1.00000
147 -3.7015 1.00000
148 -3.6955 1.00000
149 -3.6879 1.00000
150 -3.6844 1.00000
151 -3.6775 1.00000
152 -3.6735 1.00000
153 -3.6421 1.00000
154 -3.6093 1.00000
155 -3.6083 1.00000
156 -3.5827 1.00000
157 -3.5534 1.00000
158 -3.5471 1.00000
159 -3.5392 1.00000
160 -3.5338 1.00000
161 -3.4996 1.00000
162 -3.4911 1.00000
163 -3.4809 1.00000
164 -3.4745 1.00000
165 -3.4671 1.00000
166 -3.4619 1.00000
167 -3.4523 1.00000
168 -3.4242 1.00000
169 -3.4127 1.00000
170 -3.4090 1.00000
171 -3.3601 1.00000
172 -3.3555 1.00000
173 -3.3437 1.00000
174 -3.3353 1.00000
175 -3.3247 1.00000
176 -3.3146 1.00000
177 -3.2998 1.00000
178 -3.2951 1.00000
179 -3.2902 1.00000
180 -3.2721 1.00000
181 -3.2638 1.00000
182 -3.2166 1.00000
183 -3.2024 1.00000
184 -3.1865 1.00000
185 -3.1729 1.00000
186 -3.1652 1.00000
187 -3.1607 1.00000
188 -3.1436 1.00000
189 -3.1365 1.00000
190 -3.1245 1.00000
191 -3.1188 1.00000
192 -3.1157 1.00000
193 -3.1105 1.00000
194 -3.0926 1.00000
195 -3.0906 1.00000
196 -3.0749 1.00000
197 -3.0592 1.00000
198 -3.0334 1.00000
199 -3.0072 1.00000
200 -3.0044 1.00000
201 -2.9379 1.00000
202 -2.9129 1.00000
203 -2.8951 1.00000
204 -2.8356 1.00000
205 -2.8290 1.00000
206 -2.8143 1.00000
207 -2.8058 1.00000
208 -2.7931 1.00000
209 -2.7786 1.00000
210 -2.7037 1.00000
211 -2.6904 1.00000
212 -2.6874 1.00000
213 -2.6837 1.00000
214 -2.6781 1.00000
215 -2.5465 1.00000
216 -2.5433 1.00000
217 -2.5218 1.00000
218 -2.5171 1.00000
219 -2.4983 1.00000
220 -2.4898 1.00000
221 -2.4544 1.00000
222 -2.3644 1.00000
223 -2.3566 1.00000
224 -2.3528 1.00000
225 -2.3448 1.00000
226 -2.3407 1.00000
227 -2.3376 1.00000
228 -2.3342 1.00000
229 -2.3287 1.00000
230 -2.3196 1.00000
231 -2.3158 1.00000
232 -2.3055 1.00000
233 -2.2693 1.00000
234 -2.2540 1.00000
235 -2.2466 1.00000
236 -2.2332 1.00000
237 -2.2298 1.00000
238 -2.1529 1.00000
239 -2.1476 1.00000
240 -2.1371 1.00000
241 -2.1271 1.00000
242 -2.0956 1.00000
243 -2.0797 1.00000
244 -2.0685 1.00000
245 -2.0167 1.00000
246 -1.9718 1.00000
247 -1.9393 1.00000
248 -1.9349 1.00000
249 -1.9139 1.00000
250 -1.8948 1.00000
251 -1.8768 1.00000
252 -1.8741 1.00000
253 -1.7985 1.00000
254 -1.7887 1.00000
255 -1.7637 1.00000
256 -1.7513 1.00000
257 -1.6970 1.00000
258 -1.6869 1.00000
259 -1.6170 1.00000
260 -1.5841 1.00000
261 -1.5788 1.00000
262 -1.5697 1.00000
263 -1.5624 1.00000
264 -1.5497 1.00000
265 -1.5439 1.00000
266 -1.5023 1.00000
267 -1.4941 1.00000
268 -1.4125 1.00000
269 -1.4013 1.00000
270 -1.3769 1.00000
271 -1.3743 1.00000
272 -1.3640 1.00000
273 -1.3422 1.00000
274 -1.3249 1.00000
275 -1.3201 1.00000
276 -1.2952 1.00000
277 -1.2925 1.00000
278 -1.2833 1.00000
279 -1.2789 1.00000
280 -1.2746 1.00000
281 -1.2514 1.00000
282 -1.2323 1.00000
283 -1.2282 1.00000
284 -1.2069 1.00000
285 -1.1813 1.00000
286 -1.1786 1.00000
287 -1.1636 1.00000
288 -1.1366 1.00000
289 -1.1191 1.00000
290 -1.0784 1.00000
291 -1.0747 1.00000
292 -1.0379 1.00000
293 -1.0212 1.00000
294 -1.0178 1.00000
295 -1.0152 1.00000
296 -1.0042 1.00000
297 -0.9719 1.00000
298 -0.8646 1.00000
299 -0.8523 1.00000
300 -0.8265 1.00000
301 -0.8098 1.00000
302 -0.7986 1.00000
303 -0.7947 1.00000
304 -0.7735 1.00000
305 -0.7503 1.00000
306 -0.7331 1.00000
307 -0.6935 1.00000
308 -0.6770 1.00000
309 -0.6647 1.00000
310 -0.6248 1.00000
311 -0.6129 1.00000
312 -0.6104 1.00000
313 -0.5932 1.00000
314 -0.5611 1.00000
315 -0.5482 1.00000
316 -0.5460 1.00000
317 -0.4971 1.00000
318 -0.4918 1.00000
319 -0.4836 1.00000
320 -0.4722 1.00000
321 -0.4375 1.00000
322 -0.4275 1.00000
323 -0.3955 1.00000
324 -0.3845 1.00000
325 -0.3690 1.00000
326 -0.3649 1.00000
327 -0.3567 1.00000
328 -0.3498 1.00001
329 -0.3447 1.00001
330 -0.3173 1.00028
331 -0.3140 1.00039
332 -0.2995 1.00151
333 -0.2971 1.00186
334 -0.2856 1.00459
335 -0.2820 1.00591
336 -0.2351 1.03456
337 -0.1973 0.80720
338 -0.1738 0.43661
339 -0.1662 0.31352
340 -0.1520 0.12378
341 -0.1145 -0.03526
342 -0.1086 -0.03251
343 -0.1022 -0.02740
344 -0.0999 -0.02528
345 -0.0928 -0.01879
346 -0.0891 -0.01566
347 -0.0650 -0.00329
348 -0.0638 -0.00298
349 0.0551 -0.00000
350 0.0879 -0.00000
351 0.0923 -0.00000
352 0.1279 -0.00000
353 0.1370 -0.00000
354 0.1551 -0.00000
355 0.1686 -0.00000
356 0.1697 -0.00000
357 0.3577 -0.00000
358 0.4763 -0.00000
359 0.4922 -0.00000
360 0.4933 -0.00000
361 0.5948 -0.00000
362 0.6410 -0.00000
363 0.6749 -0.00000
364 0.6818 -0.00000
365 0.7675 -0.00000
366 1.2642 0.00000
367 1.3397 0.00000
368 1.4239 0.00000
369 1.4335 0.00000
370 1.5103 0.00000
371 1.6026 0.00000
372 1.7042 0.00000
373 1.7509 0.00000
374 1.7980 0.00000
375 1.8006 0.00000
376 1.8935 0.00000
377 2.0088 0.00000
378 2.1241 0.00000
379 2.1362 0.00000
380 2.3070 0.00000
381 2.3186 0.00000
382 2.7701 0.00000
383 2.7977 0.00000
384 2.8164 0.00000
385 2.8427 0.00000
386 2.9858 0.00000
387 3.1193 0.00000
388 3.3431 0.00000
389 3.3450 0.00000
390 3.3776 0.00000
391 3.4011 0.00000
392 3.8005 0.00000
393 3.8363 0.00000
394 3.9082 0.00000
395 3.9903 0.00000
396 4.0654 0.00000
397 4.1203 0.00000
398 4.1467 0.00000
399 4.2728 0.00000
400 4.2913 0.00000
401 4.5732 0.00000
402 4.8915 0.00000
403 5.0728 0.00000
404 5.0792 0.00000
405 5.0993 0.00000
406 5.2274 0.00000
407 5.2656 0.00000
408 5.3100 0.00000
409 5.3805 0.00000
410 5.4114 0.00000
411 5.4864 0.00000
412 5.5228 0.00000
413 5.5619 0.00000
414 5.6962 0.00000
415 5.7671 0.00000
416 5.7798 0.00000
417 5.8542 0.00000
418 5.8769 0.00000
419 5.9564 0.00000
420 5.9887 0.00000
421 5.9982 0.00000
422 6.0132 0.00000
423 6.0194 0.00000
424 6.0301 0.00000
425 6.0733 0.00000
426 6.1270 0.00000
427 6.1532 0.00000
428 6.2036 0.00000
429 6.2751 0.00000
430 6.3925 0.00000
431 6.4862 0.00000
432 6.4934 0.00000
433 6.5517 0.00000
434 6.6629 0.00000
435 6.7369 0.00000
436 6.7669 0.00000
437 6.7782 0.00000
438 6.8090 0.00000
439 6.8134 0.00000
440 6.8332 0.00000
441 6.8644 0.00000
442 6.8900 0.00000
443 6.9412 0.00000
444 6.9708 0.00000
445 7.0030 0.00000
446 7.1190 0.00000
447 7.2703 0.00000
448 7.3785 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4997 1.00000
2 -22.0586 1.00000
3 -21.3668 1.00000
4 -20.7079 1.00000
5 -10.3877 1.00000
6 -9.7105 1.00000
7 -9.5539 1.00000
8 -9.4965 1.00000
9 -8.8749 1.00000
10 -8.2688 1.00000
11 -8.2616 1.00000
12 -8.1803 1.00000
13 -7.5502 1.00000
14 -7.3876 1.00000
15 -7.3726 1.00000
16 -7.3193 1.00000
17 -7.2477 1.00000
18 -7.0704 1.00000
19 -7.0529 1.00000
20 -7.0340 1.00000
21 -7.0256 1.00000
22 -7.0076 1.00000
23 -6.8770 1.00000
24 -6.8575 1.00000
25 -6.8121 1.00000
26 -6.7911 1.00000
27 -6.7009 1.00000
28 -6.6959 1.00000
29 -6.6518 1.00000
30 -6.6357 1.00000
31 -6.6333 1.00000
32 -6.5651 1.00000
33 -6.5190 1.00000
34 -6.5115 1.00000
35 -6.4879 1.00000
36 -6.4728 1.00000
37 -6.4208 1.00000
38 -6.4156 1.00000
39 -6.3949 1.00000
40 -6.3131 1.00000
41 -6.2986 1.00000
42 -6.2950 1.00000
43 -6.2747 1.00000
44 -6.2677 1.00000
45 -6.1664 1.00000
46 -6.1523 1.00000
47 -6.1391 1.00000
48 -6.0888 1.00000
49 -6.0500 1.00000
50 -6.0472 1.00000
51 -5.9999 1.00000
52 -5.9892 1.00000
53 -5.9635 1.00000
54 -5.9538 1.00000
55 -5.9317 1.00000
56 -5.9167 1.00000
57 -5.9122 1.00000
58 -5.8965 1.00000
59 -5.8936 1.00000
60 -5.8918 1.00000
61 -5.8852 1.00000
62 -5.8803 1.00000
63 -5.8761 1.00000
64 -5.8710 1.00000
65 -5.7900 1.00000
66 -5.7800 1.00000
67 -5.7497 1.00000
68 -5.7209 1.00000
69 -5.7038 1.00000
70 -5.6453 1.00000
71 -5.6206 1.00000
72 -5.5928 1.00000
73 -5.5373 1.00000
74 -5.5214 1.00000
75 -5.5190 1.00000
76 -5.4794 1.00000
77 -5.4751 1.00000
78 -5.4704 1.00000
79 -5.3327 1.00000
80 -5.3279 1.00000
81 -5.2175 1.00000
82 -5.2115 1.00000
83 -5.1524 1.00000
84 -5.1479 1.00000
85 -5.1145 1.00000
86 -5.0952 1.00000
87 -5.0894 1.00000
88 -5.0120 1.00000
89 -5.0018 1.00000
90 -4.9861 1.00000
91 -4.9771 1.00000
92 -4.9484 1.00000
93 -4.9375 1.00000
94 -4.9089 1.00000
95 -4.9040 1.00000
96 -4.8922 1.00000
97 -4.8193 1.00000
98 -4.8092 1.00000
99 -4.7897 1.00000
100 -4.7531 1.00000
101 -4.7427 1.00000
102 -4.7120 1.00000
103 -4.7035 1.00000
104 -4.6852 1.00000
105 -4.6778 1.00000
106 -4.6550 1.00000
107 -4.6257 1.00000
108 -4.5958 1.00000
109 -4.5590 1.00000
110 -4.5524 1.00000
111 -4.5297 1.00000
112 -4.5226 1.00000
113 -4.4879 1.00000
114 -4.4790 1.00000
115 -4.4417 1.00000
116 -4.4341 1.00000
117 -4.3957 1.00000
118 -4.3247 1.00000
119 -4.3020 1.00000
120 -4.2952 1.00000
121 -4.2749 1.00000
122 -4.2583 1.00000
123 -4.2246 1.00000
124 -4.1890 1.00000
125 -4.1650 1.00000
126 -4.1023 1.00000
127 -4.0943 1.00000
128 -4.0898 1.00000
129 -4.0708 1.00000
130 -4.0561 1.00000
131 -4.0481 1.00000
132 -3.9938 1.00000
133 -3.9896 1.00000
134 -3.9882 1.00000
135 -3.9822 1.00000
136 -3.9691 1.00000
137 -3.9328 1.00000
138 -3.9168 1.00000
139 -3.9040 1.00000
140 -3.8966 1.00000
141 -3.8839 1.00000
142 -3.8665 1.00000
143 -3.8583 1.00000
144 -3.8225 1.00000
145 -3.7994 1.00000
146 -3.7892 1.00000
147 -3.6997 1.00000
148 -3.6961 1.00000
149 -3.6870 1.00000
150 -3.6841 1.00000
151 -3.6775 1.00000
152 -3.6735 1.00000
153 -3.6404 1.00000
154 -3.6088 1.00000
155 -3.6061 1.00000
156 -3.5833 1.00000
157 -3.5566 1.00000
158 -3.5495 1.00000
159 -3.5418 1.00000
160 -3.5327 1.00000
161 -3.5036 1.00000
162 -3.4944 1.00000
163 -3.4827 1.00000
164 -3.4749 1.00000
165 -3.4709 1.00000
166 -3.4590 1.00000
167 -3.4554 1.00000
168 -3.4295 1.00000
169 -3.4139 1.00000
170 -3.4094 1.00000
171 -3.3607 1.00000
172 -3.3567 1.00000
173 -3.3458 1.00000
174 -3.3288 1.00000
175 -3.3255 1.00000
176 -3.3172 1.00000
177 -3.3038 1.00000
178 -3.2995 1.00000
179 -3.2933 1.00000
180 -3.2733 1.00000
181 -3.2654 1.00000
182 -3.2156 1.00000
183 -3.2035 1.00000
184 -3.1870 1.00000
185 -3.1704 1.00000
186 -3.1663 1.00000
187 -3.1627 1.00000
188 -3.1433 1.00000
189 -3.1360 1.00000
190 -3.1207 1.00000
191 -3.1145 1.00000
192 -3.1109 1.00000
193 -3.1067 1.00000
194 -3.0935 1.00000
195 -3.0893 1.00000
196 -3.0748 1.00000
197 -3.0643 1.00000
198 -3.0294 1.00000
199 -3.0103 1.00000
200 -3.0037 1.00000
201 -2.9305 1.00000
202 -2.9118 1.00000
203 -2.9056 1.00000
204 -2.8387 1.00000
205 -2.8279 1.00000
206 -2.8215 1.00000
207 -2.7992 1.00000
208 -2.7956 1.00000
209 -2.7660 1.00000
210 -2.7036 1.00000
211 -2.6912 1.00000
212 -2.6862 1.00000
213 -2.6812 1.00000
214 -2.6774 1.00000
215 -2.5503 1.00000
216 -2.5430 1.00000
217 -2.5216 1.00000
218 -2.5180 1.00000
219 -2.5029 1.00000
220 -2.4910 1.00000
221 -2.4558 1.00000
222 -2.3640 1.00000
223 -2.3594 1.00000
224 -2.3522 1.00000
225 -2.3469 1.00000
226 -2.3396 1.00000
227 -2.3388 1.00000
228 -2.3342 1.00000
229 -2.3298 1.00000
230 -2.3226 1.00000
231 -2.3090 1.00000
232 -2.3028 1.00000
233 -2.2710 1.00000
234 -2.2540 1.00000
235 -2.2442 1.00000
236 -2.2350 1.00000
237 -2.2288 1.00000
238 -2.1483 1.00000
239 -2.1426 1.00000
240 -2.1409 1.00000
241 -2.1354 1.00000
242 -2.0923 1.00000
243 -2.0772 1.00000
244 -2.0647 1.00000
245 -2.0122 1.00000
246 -1.9734 1.00000
247 -1.9408 1.00000
248 -1.9369 1.00000
249 -1.9101 1.00000
250 -1.8947 1.00000
251 -1.8802 1.00000
252 -1.8704 1.00000
253 -1.7959 1.00000
254 -1.7914 1.00000
255 -1.7658 1.00000
256 -1.7519 1.00000
257 -1.6939 1.00000
258 -1.6871 1.00000
259 -1.6140 1.00000
260 -1.5908 1.00000
261 -1.5799 1.00000
262 -1.5666 1.00000
263 -1.5610 1.00000
264 -1.5477 1.00000
265 -1.5441 1.00000
266 -1.5023 1.00000
267 -1.4945 1.00000
268 -1.4133 1.00000
269 -1.3999 1.00000
270 -1.3774 1.00000
271 -1.3719 1.00000
272 -1.3684 1.00000
273 -1.3440 1.00000
274 -1.3241 1.00000
275 -1.3179 1.00000
276 -1.2988 1.00000
277 -1.2931 1.00000
278 -1.2839 1.00000
279 -1.2771 1.00000
280 -1.2726 1.00000
281 -1.2518 1.00000
282 -1.2341 1.00000
283 -1.2311 1.00000
284 -1.2048 1.00000
285 -1.1820 1.00000
286 -1.1769 1.00000
287 -1.1658 1.00000
288 -1.1392 1.00000
289 -1.1139 1.00000
290 -1.0779 1.00000
291 -1.0753 1.00000
292 -1.0376 1.00000
293 -1.0193 1.00000
294 -1.0170 1.00000
295 -1.0145 1.00000
296 -1.0047 1.00000
297 -0.9746 1.00000
298 -0.8649 1.00000
299 -0.8520 1.00000
300 -0.8230 1.00000
301 -0.8106 1.00000
302 -0.7975 1.00000
303 -0.7941 1.00000
304 -0.7755 1.00000
305 -0.7511 1.00000
306 -0.7328 1.00000
307 -0.6968 1.00000
308 -0.6784 1.00000
309 -0.6639 1.00000
310 -0.6255 1.00000
311 -0.6118 1.00000
312 -0.6107 1.00000
313 -0.5926 1.00000
314 -0.5616 1.00000
315 -0.5499 1.00000
316 -0.5440 1.00000
317 -0.4957 1.00000
318 -0.4914 1.00000
319 -0.4840 1.00000
320 -0.4755 1.00000
321 -0.4383 1.00000
322 -0.4267 1.00000
323 -0.3942 1.00000
324 -0.3883 1.00000
325 -0.3691 1.00000
326 -0.3647 1.00000
327 -0.3578 1.00000
328 -0.3494 1.00001
329 -0.3457 1.00001
330 -0.3155 1.00034
331 -0.3127 1.00045
332 -0.2991 1.00156
333 -0.2985 1.00165
334 -0.2844 1.00500
335 -0.2788 1.00737
336 -0.2340 1.03385
337 -0.1944 0.76846
338 -0.1713 0.39642
339 -0.1646 0.28897
340 -0.1505 0.10829
341 -0.1134 -0.03498
342 -0.1076 -0.03187
343 -0.1007 -0.02600
344 -0.0978 -0.02331
345 -0.0939 -0.01977
346 -0.0881 -0.01491
347 -0.0658 -0.00348
348 -0.0630 -0.00280
349 0.0564 -0.00000
350 0.0883 -0.00000
351 0.0922 -0.00000
352 0.1248 -0.00000
353 0.1349 -0.00000
354 0.1530 -0.00000
355 0.1667 -0.00000
356 0.1695 -0.00000
357 0.3607 -0.00000
358 0.4770 -0.00000
359 0.4920 -0.00000
360 0.4933 -0.00000
361 0.5934 -0.00000
362 0.6411 -0.00000
363 0.6744 -0.00000
364 0.6840 -0.00000
365 0.7686 -0.00000
366 1.2617 0.00000
367 1.3401 0.00000
368 1.4243 0.00000
369 1.4346 0.00000
370 1.5141 0.00000
371 1.5985 0.00000
372 1.7017 0.00000
373 1.7496 0.00000
374 1.7981 0.00000
375 1.8003 0.00000
376 1.8914 0.00000
377 2.0117 0.00000
378 2.1253 0.00000
379 2.1324 0.00000
380 2.3091 0.00000
381 2.3144 0.00000
382 2.7739 0.00000
383 2.7991 0.00000
384 2.8071 0.00000
385 2.8477 0.00000
386 2.9935 0.00000
387 3.0991 0.00000
388 3.3435 0.00000
389 3.3455 0.00000
390 3.3768 0.00000
391 3.4034 0.00000
392 3.7952 0.00000
393 3.8356 0.00000
394 3.9457 0.00000
395 3.9815 0.00000
396 4.0451 0.00000
397 4.1189 0.00000
398 4.1589 0.00000
399 4.2757 0.00000
400 4.2873 0.00000
401 4.5550 0.00000
402 4.9355 0.00000
403 5.0296 0.00000
404 5.0744 0.00000
405 5.0790 0.00000
406 5.2252 0.00000
407 5.2784 0.00000
408 5.3113 0.00000
409 5.4090 0.00000
410 5.4323 0.00000
411 5.4856 0.00000
412 5.5331 0.00000
413 5.5809 0.00000
414 5.7218 0.00000
415 5.7505 0.00000
416 5.8045 0.00000
417 5.8284 0.00000
418 5.8924 0.00000
419 5.9443 0.00000
420 5.9673 0.00000
421 6.0057 0.00000
422 6.0106 0.00000
423 6.0225 0.00000
424 6.0297 0.00000
425 6.0481 0.00000
426 6.0826 0.00000
427 6.1427 0.00000
428 6.1776 0.00000
429 6.2629 0.00000
430 6.4103 0.00000
431 6.4705 0.00000
432 6.4942 0.00000
433 6.5673 0.00000
434 6.6433 0.00000
435 6.7084 0.00000
436 6.7713 0.00000
437 6.7959 0.00000
438 6.8019 0.00000
439 6.8392 0.00000
440 6.8646 0.00000
441 6.9146 0.00000
442 6.9500 0.00000
443 6.9865 0.00000
444 6.9948 0.00000
445 7.0809 0.00000
446 7.1604 0.00000
447 7.2372 0.00000
448 8.4671 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.4997 1.00000
2 -22.0586 1.00000
3 -21.3668 1.00000
4 -20.7079 1.00000
5 -10.3877 1.00000
6 -9.7107 1.00000
7 -9.5540 1.00000
8 -9.4964 1.00000
9 -8.8753 1.00000
10 -8.2665 1.00000
11 -8.2619 1.00000
12 -8.1807 1.00000
13 -7.5541 1.00000
14 -7.3825 1.00000
15 -7.3741 1.00000
16 -7.3164 1.00000
17 -7.2464 1.00000
18 -7.0706 1.00000
19 -7.0500 1.00000
20 -7.0353 1.00000
21 -7.0280 1.00000
22 -7.0068 1.00000
23 -6.8895 1.00000
24 -6.8541 1.00000
25 -6.8154 1.00000
26 -6.7911 1.00000
27 -6.6995 1.00000
28 -6.6981 1.00000
29 -6.6505 1.00000
30 -6.6340 1.00000
31 -6.6301 1.00000
32 -6.5653 1.00000
33 -6.5199 1.00000
34 -6.5140 1.00000
35 -6.4837 1.00000
36 -6.4731 1.00000
37 -6.4184 1.00000
38 -6.4175 1.00000
39 -6.3926 1.00000
40 -6.3061 1.00000
41 -6.3038 1.00000
42 -6.2965 1.00000
43 -6.2758 1.00000
44 -6.2720 1.00000
45 -6.1614 1.00000
46 -6.1555 1.00000
47 -6.1372 1.00000
48 -6.0866 1.00000
49 -6.0556 1.00000
50 -6.0476 1.00000
51 -5.9912 1.00000
52 -5.9866 1.00000
53 -5.9648 1.00000
54 -5.9514 1.00000
55 -5.9305 1.00000
56 -5.9175 1.00000
57 -5.9066 1.00000
58 -5.8994 1.00000
59 -5.8929 1.00000
60 -5.8926 1.00000
61 -5.8852 1.00000
62 -5.8806 1.00000
63 -5.8786 1.00000
64 -5.8738 1.00000
65 -5.7908 1.00000
66 -5.7816 1.00000
67 -5.7425 1.00000
68 -5.7196 1.00000
69 -5.7050 1.00000
70 -5.6480 1.00000
71 -5.6229 1.00000
72 -5.5896 1.00000
73 -5.5378 1.00000
74 -5.5227 1.00000
75 -5.5177 1.00000
76 -5.4807 1.00000
77 -5.4764 1.00000
78 -5.4677 1.00000
79 -5.3282 1.00000
80 -5.3268 1.00000
81 -5.2163 1.00000
82 -5.2091 1.00000
83 -5.1751 1.00000
84 -5.1516 1.00000
85 -5.1123 1.00000
86 -5.0956 1.00000
87 -5.0826 1.00000
88 -5.0147 1.00000
89 -5.0008 1.00000
90 -4.9874 1.00000
91 -4.9802 1.00000
92 -4.9538 1.00000
93 -4.9397 1.00000
94 -4.9123 1.00000
95 -4.9019 1.00000
96 -4.8695 1.00000
97 -4.8444 1.00000
98 -4.8111 1.00000
99 -4.7861 1.00000
100 -4.7526 1.00000
101 -4.7240 1.00000
102 -4.7099 1.00000
103 -4.6999 1.00000
104 -4.6822 1.00000
105 -4.6764 1.00000
106 -4.6471 1.00000
107 -4.6263 1.00000
108 -4.6038 1.00000
109 -4.5604 1.00000
110 -4.5495 1.00000
111 -4.5332 1.00000
112 -4.5284 1.00000
113 -4.4874 1.00000
114 -4.4805 1.00000
115 -4.4439 1.00000
116 -4.4348 1.00000
117 -4.3949 1.00000
118 -4.3215 1.00000
119 -4.3037 1.00000
120 -4.2967 1.00000
121 -4.2735 1.00000
122 -4.2554 1.00000
123 -4.2397 1.00000
124 -4.1860 1.00000
125 -4.1520 1.00000
126 -4.1034 1.00000
127 -4.0898 1.00000
128 -4.0858 1.00000
129 -4.0748 1.00000
130 -4.0578 1.00000
131 -4.0439 1.00000
132 -3.9896 1.00000
133 -3.9881 1.00000
134 -3.9821 1.00000
135 -3.9790 1.00000
136 -3.9732 1.00000
137 -3.9225 1.00000
138 -3.9146 1.00000
139 -3.9083 1.00000
140 -3.9001 1.00000
141 -3.8893 1.00000
142 -3.8710 1.00000
143 -3.8666 1.00000
144 -3.8310 1.00000
145 -3.8066 1.00000
146 -3.7857 1.00000
147 -3.6997 1.00000
148 -3.6928 1.00000
149 -3.6850 1.00000
150 -3.6836 1.00000
151 -3.6769 1.00000
152 -3.6735 1.00000
153 -3.6405 1.00000
154 -3.6081 1.00000
155 -3.5975 1.00000
156 -3.5820 1.00000
157 -3.5599 1.00000
158 -3.5558 1.00000
159 -3.5391 1.00000
160 -3.5339 1.00000
161 -3.5082 1.00000
162 -3.4934 1.00000
163 -3.4895 1.00000
164 -3.4828 1.00000
165 -3.4699 1.00000
166 -3.4655 1.00000
167 -3.4565 1.00000
168 -3.4391 1.00000
169 -3.4212 1.00000
170 -3.4108 1.00000
171 -3.3623 1.00000
172 -3.3569 1.00000
173 -3.3494 1.00000
174 -3.3303 1.00000
175 -3.3225 1.00000
176 -3.3139 1.00000
177 -3.3076 1.00000
178 -3.3028 1.00000
179 -3.2968 1.00000
180 -3.2733 1.00000
181 -3.2639 1.00000
182 -3.2138 1.00000
183 -3.2048 1.00000
184 -3.1894 1.00000
185 -3.1659 1.00000
186 -3.1627 1.00000
187 -3.1595 1.00000
188 -3.1450 1.00000
189 -3.1252 1.00000
190 -3.1192 1.00000
191 -3.1128 1.00000
192 -3.1062 1.00000
193 -3.0984 1.00000
194 -3.0883 1.00000
195 -3.0869 1.00000
196 -3.0742 1.00000
197 -3.0618 1.00000
198 -3.0373 1.00000
199 -3.0087 1.00000
200 -3.0033 1.00000
201 -2.9200 1.00000
202 -2.9159 1.00000
203 -2.9024 1.00000
204 -2.8369 1.00000
205 -2.8312 1.00000
206 -2.8241 1.00000
207 -2.7972 1.00000
208 -2.7894 1.00000
209 -2.7767 1.00000
210 -2.7046 1.00000
211 -2.6968 1.00000
212 -2.6895 1.00000
213 -2.6819 1.00000
214 -2.6783 1.00000
215 -2.5525 1.00000
216 -2.5458 1.00000
217 -2.5181 1.00000
218 -2.5161 1.00000
219 -2.5100 1.00000
220 -2.4824 1.00000
221 -2.4567 1.00000
222 -2.3648 1.00000
223 -2.3585 1.00000
224 -2.3512 1.00000
225 -2.3418 1.00000
226 -2.3383 1.00000
227 -2.3366 1.00000
228 -2.3337 1.00000
229 -2.3313 1.00000
230 -2.3214 1.00000
231 -2.3114 1.00000
232 -2.3017 1.00000
233 -2.2718 1.00000
234 -2.2472 1.00000
235 -2.2439 1.00000
236 -2.2313 1.00000
237 -2.2276 1.00000
238 -2.1507 1.00000
239 -2.1451 1.00000
240 -2.1386 1.00000
241 -2.1362 1.00000
242 -2.0911 1.00000
243 -2.0765 1.00000
244 -2.0686 1.00000
245 -2.0105 1.00000
246 -1.9750 1.00000
247 -1.9411 1.00000
248 -1.9356 1.00000
249 -1.9013 1.00000
250 -1.8926 1.00000
251 -1.8867 1.00000
252 -1.8716 1.00000
253 -1.7960 1.00000
254 -1.7897 1.00000
255 -1.7647 1.00000
256 -1.7540 1.00000
257 -1.6936 1.00000
258 -1.6846 1.00000
259 -1.6126 1.00000
260 -1.5908 1.00000
261 -1.5853 1.00000
262 -1.5667 1.00000
263 -1.5612 1.00000
264 -1.5483 1.00000
265 -1.5432 1.00000
266 -1.5055 1.00000
267 -1.4946 1.00000
268 -1.4108 1.00000
269 -1.4009 1.00000
270 -1.3780 1.00000
271 -1.3746 1.00000
272 -1.3709 1.00000
273 -1.3504 1.00000
274 -1.3212 1.00000
275 -1.3175 1.00000
276 -1.2985 1.00000
277 -1.2889 1.00000
278 -1.2827 1.00000
279 -1.2770 1.00000
280 -1.2714 1.00000
281 -1.2467 1.00000
282 -1.2361 1.00000
283 -1.2302 1.00000
284 -1.2058 1.00000
285 -1.1823 1.00000
286 -1.1757 1.00000
287 -1.1651 1.00000
288 -1.1398 1.00000
289 -1.1194 1.00000
290 -1.0773 1.00000
291 -1.0752 1.00000
292 -1.0368 1.00000
293 -1.0205 1.00000
294 -1.0165 1.00000
295 -1.0137 1.00000
296 -1.0038 1.00000
297 -0.9739 1.00000
298 -0.8638 1.00000
299 -0.8532 1.00000
300 -0.8295 1.00000
301 -0.8108 1.00000
302 -0.7985 1.00000
303 -0.7938 1.00000
304 -0.7678 1.00000
305 -0.7503 1.00000
306 -0.7337 1.00000
307 -0.6957 1.00000
308 -0.6768 1.00000
309 -0.6634 1.00000
310 -0.6250 1.00000
311 -0.6116 1.00000
312 -0.6097 1.00000
313 -0.5934 1.00000
314 -0.5622 1.00000
315 -0.5502 1.00000
316 -0.5471 1.00000
317 -0.4952 1.00000
318 -0.4906 1.00000
319 -0.4862 1.00000
320 -0.4751 1.00000
321 -0.4383 1.00000
322 -0.4271 1.00000
323 -0.3961 1.00000
324 -0.3865 1.00000
325 -0.3734 1.00000
326 -0.3651 1.00000
327 -0.3620 1.00000
328 -0.3473 1.00001
329 -0.3439 1.00001
330 -0.3151 1.00035
331 -0.3114 1.00050
332 -0.2986 1.00162
333 -0.2974 1.00180
334 -0.2842 1.00507
335 -0.2782 1.00763
336 -0.2362 1.03503
337 -0.1903 0.70900
338 -0.1697 0.36984
339 -0.1591 0.21020
340 -0.1515 0.11851
341 -0.1115 -0.03425
342 -0.1021 -0.02725
343 -0.0990 -0.02447
344 -0.0970 -0.02255
345 -0.0911 -0.01731
346 -0.0846 -0.01227
347 -0.0658 -0.00348
348 -0.0628 -0.00276
349 0.0611 -0.00000
350 0.0917 -0.00000
351 0.0938 -0.00000
352 0.1175 -0.00000
353 0.1319 -0.00000
354 0.1480 -0.00000
355 0.1643 -0.00000
356 0.1692 -0.00000
357 0.3577 -0.00000
358 0.4823 -0.00000
359 0.4925 -0.00000
360 0.4931 -0.00000
361 0.5912 -0.00000
362 0.6346 -0.00000
363 0.6752 -0.00000
364 0.6827 -0.00000
365 0.7652 -0.00000
366 1.2604 0.00000
367 1.3390 0.00000
368 1.4314 0.00000
369 1.4330 0.00000
370 1.4950 0.00000
371 1.6065 0.00000
372 1.7041 0.00000
373 1.7545 0.00000
374 1.7969 0.00000
375 1.7998 0.00000
376 1.8982 0.00000
377 2.0104 0.00000
378 2.1230 0.00000
379 2.1285 0.00000
380 2.3074 0.00000
381 2.3124 0.00000
382 2.7716 0.00000
383 2.7960 0.00000
384 2.8128 0.00000
385 2.8438 0.00000
386 2.9759 0.00000
387 3.1190 0.00000
388 3.3440 0.00000
389 3.3473 0.00000
390 3.3715 0.00000
391 3.4012 0.00000
392 3.7981 0.00000
393 3.8520 0.00000
394 3.9044 0.00000
395 3.9707 0.00000
396 4.0764 0.00000
397 4.1169 0.00000
398 4.1423 0.00000
399 4.2732 0.00000
400 4.3015 0.00000
401 4.5717 0.00000
402 4.8813 0.00000
403 5.0679 0.00000
404 5.0808 0.00000
405 5.1278 0.00000
406 5.2313 0.00000
407 5.2946 0.00000
408 5.3160 0.00000
409 5.3722 0.00000
410 5.4445 0.00000
411 5.4833 0.00000
412 5.5216 0.00000
413 5.5510 0.00000
414 5.6787 0.00000
415 5.7568 0.00000
416 5.8025 0.00000
417 5.8242 0.00000
418 5.8641 0.00000
419 5.9357 0.00000
420 5.9561 0.00000
421 5.9997 0.00000
422 6.0123 0.00000
423 6.0222 0.00000
424 6.0339 0.00000
425 6.0526 0.00000
426 6.1008 0.00000
427 6.1588 0.00000
428 6.2010 0.00000
429 6.2550 0.00000
430 6.4078 0.00000
431 6.4599 0.00000
432 6.5182 0.00000
433 6.6132 0.00000
434 6.6497 0.00000
435 6.7072 0.00000
436 6.7467 0.00000
437 6.7951 0.00000
438 6.8124 0.00000
439 6.8296 0.00000
440 6.8500 0.00000
441 6.9108 0.00000
442 6.9431 0.00000
443 6.9758 0.00000
444 7.0818 0.00000
445 7.1216 0.00000
446 7.2454 0.00000
447 7.4594 0.00000
448 8.5010 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4997 1.00000
2 -22.0586 1.00000
3 -21.3669 1.00000
4 -20.7079 1.00000
5 -10.3877 1.00000
6 -9.7101 1.00000
7 -9.4975 1.00000
8 -9.0929 1.00000
9 -9.0887 1.00000
10 -9.0869 1.00000
11 -7.7593 1.00000
12 -7.7310 1.00000
13 -7.7256 1.00000
14 -7.4056 1.00000
15 -7.3935 1.00000
16 -7.3867 1.00000
17 -7.3015 1.00000
18 -6.9674 1.00000
19 -6.9214 1.00000
20 -6.9196 1.00000
21 -6.9155 1.00000
22 -6.9140 1.00000
23 -6.9098 1.00000
24 -6.8318 1.00000
25 -6.6403 1.00000
26 -6.6310 1.00000
27 -6.6233 1.00000
28 -6.6029 1.00000
29 -6.5972 1.00000
30 -6.5919 1.00000
31 -6.5687 1.00000
32 -6.5552 1.00000
33 -6.5518 1.00000
34 -6.5509 1.00000
35 -6.5466 1.00000
36 -6.5411 1.00000
37 -6.5388 1.00000
38 -6.4744 1.00000
39 -6.4094 1.00000
40 -6.4055 1.00000
41 -6.4028 1.00000
42 -6.3950 1.00000
43 -6.3907 1.00000
44 -6.3808 1.00000
45 -6.3563 1.00000
46 -6.3549 1.00000
47 -6.3493 1.00000
48 -6.1215 1.00000
49 -6.1093 1.00000
50 -6.1062 1.00000
51 -6.1048 1.00000
52 -6.1022 1.00000
53 -6.0990 1.00000
54 -5.9948 1.00000
55 -5.9829 1.00000
56 -5.9769 1.00000
57 -5.9382 1.00000
58 -5.8925 1.00000
59 -5.8922 1.00000
60 -5.8897 1.00000
61 -5.8878 1.00000
62 -5.8866 1.00000
63 -5.7090 1.00000
64 -5.6315 1.00000
65 -5.6278 1.00000
66 -5.6021 1.00000
67 -5.5938 1.00000
68 -5.5897 1.00000
69 -5.5883 1.00000
70 -5.5846 1.00000
71 -5.5832 1.00000
72 -5.5800 1.00000
73 -5.5613 1.00000
74 -5.5567 1.00000
75 -5.5189 1.00000
76 -5.4657 1.00000
77 -5.4628 1.00000
78 -5.4583 1.00000
79 -5.4533 1.00000
80 -5.4515 1.00000
81 -5.4425 1.00000
82 -5.3270 1.00000
83 -5.3220 1.00000
84 -5.3034 1.00000
85 -5.1286 1.00000
86 -5.1046 1.00000
87 -5.0984 1.00000
88 -5.0190 1.00000
89 -4.9758 1.00000
90 -4.9709 1.00000
91 -4.9680 1.00000
92 -4.9663 1.00000
93 -4.9614 1.00000
94 -4.9529 1.00000
95 -4.9463 1.00000
96 -4.9415 1.00000
97 -4.9348 1.00000
98 -4.9268 1.00000
99 -4.8352 1.00000
100 -4.8271 1.00000
101 -4.8243 1.00000
102 -4.7738 1.00000
103 -4.7138 1.00000
104 -4.6430 1.00000
105 -4.6380 1.00000
106 -4.6346 1.00000
107 -4.6325 1.00000
108 -4.6279 1.00000
109 -4.6123 1.00000
110 -4.5889 1.00000
111 -4.4935 1.00000
112 -4.4912 1.00000
113 -4.4745 1.00000
114 -4.3584 1.00000
115 -4.3553 1.00000
116 -4.3379 1.00000
117 -4.3094 1.00000
118 -4.2601 1.00000
119 -4.2571 1.00000
120 -4.2544 1.00000
121 -4.2513 1.00000
122 -4.2478 1.00000
123 -4.2449 1.00000
124 -4.2416 1.00000
125 -4.2372 1.00000
126 -4.2292 1.00000
127 -4.2254 1.00000
128 -4.2224 1.00000
129 -4.1727 1.00000
130 -3.9806 1.00000
131 -3.9610 1.00000
132 -3.9540 1.00000
133 -3.9261 1.00000
134 -3.9243 1.00000
135 -3.9181 1.00000
136 -3.9134 1.00000
137 -3.9083 1.00000
138 -3.8869 1.00000
139 -3.8669 1.00000
140 -3.8507 1.00000
141 -3.7905 1.00000
142 -3.7869 1.00000
143 -3.7788 1.00000
144 -3.7739 1.00000
145 -3.7680 1.00000
146 -3.7644 1.00000
147 -3.6931 1.00000
148 -3.6885 1.00000
149 -3.6853 1.00000
150 -3.6818 1.00000
151 -3.6755 1.00000
152 -3.6676 1.00000
153 -3.6637 1.00000
154 -3.6591 1.00000
155 -3.6358 1.00000
156 -3.6103 1.00000
157 -3.6040 1.00000
158 -3.5977 1.00000
159 -3.5965 1.00000
160 -3.5849 1.00000
161 -3.5799 1.00000
162 -3.5467 1.00000
163 -3.5436 1.00000
164 -3.5339 1.00000
165 -3.4790 1.00000
166 -3.4620 1.00000
167 -3.4419 1.00000
168 -3.4184 1.00000
169 -3.4022 1.00000
170 -3.3996 1.00000
171 -3.3924 1.00000
172 -3.3890 1.00000
173 -3.3834 1.00000
174 -3.3808 1.00000
175 -3.3764 1.00000
176 -3.3711 1.00000
177 -3.3640 1.00000
178 -3.3457 1.00000
179 -3.3403 1.00000
180 -3.3254 1.00000
181 -3.3065 1.00000
182 -3.3036 1.00000
183 -3.2936 1.00000
184 -3.2445 1.00000
185 -3.2395 1.00000
186 -3.2278 1.00000
187 -3.2067 1.00000
188 -3.2038 1.00000
189 -3.1890 1.00000
190 -3.1633 1.00000
191 -3.1306 1.00000
192 -3.0902 1.00000
193 -3.0639 1.00000
194 -3.0596 1.00000
195 -3.0537 1.00000
196 -3.0469 1.00000
197 -3.0162 1.00000
198 -2.9538 1.00000
199 -2.9491 1.00000
200 -2.9447 1.00000
201 -2.9394 1.00000
202 -2.9309 1.00000
203 -2.9117 1.00000
204 -2.8734 1.00000
205 -2.8653 1.00000
206 -2.8416 1.00000
207 -2.7888 1.00000
208 -2.7598 1.00000
209 -2.7547 1.00000
210 -2.6608 1.00000
211 -2.6422 1.00000
212 -2.6395 1.00000
213 -2.4708 1.00000
214 -2.3992 1.00000
215 -2.3833 1.00000
216 -2.3769 1.00000
217 -2.3116 1.00000
218 -2.3050 1.00000
219 -2.3027 1.00000
220 -2.2970 1.00000
221 -2.2924 1.00000
222 -2.2870 1.00000
223 -2.2695 1.00000
224 -2.2640 1.00000
225 -2.2544 1.00000
226 -2.2220 1.00000
227 -2.2146 1.00000
228 -2.1918 1.00000
229 -2.1875 1.00000
230 -2.1706 1.00000
231 -2.1619 1.00000
232 -2.1521 1.00000
233 -2.1471 1.00000
234 -2.1426 1.00000
235 -2.1358 1.00000
236 -2.1289 1.00000
237 -2.1223 1.00000
238 -2.1173 1.00000
239 -2.0468 1.00000
240 -2.0342 1.00000
241 -2.0279 1.00000
242 -2.0224 1.00000
243 -2.0143 1.00000
244 -2.0116 1.00000
245 -1.9902 1.00000
246 -1.9860 1.00000
247 -1.9343 1.00000
248 -1.8921 1.00000
249 -1.8860 1.00000
250 -1.8808 1.00000
251 -1.8748 1.00000
252 -1.8730 1.00000
253 -1.8633 1.00000
254 -1.8586 1.00000
255 -1.8520 1.00000
256 -1.8249 1.00000
257 -1.8219 1.00000
258 -1.8079 1.00000
259 -1.7913 1.00000
260 -1.7890 1.00000
261 -1.7810 1.00000
262 -1.5665 1.00000
263 -1.5542 1.00000
264 -1.5280 1.00000
265 -1.4478 1.00000
266 -1.4427 1.00000
267 -1.4391 1.00000
268 -1.3933 1.00000
269 -1.3866 1.00000
270 -1.3803 1.00000
271 -1.3775 1.00000
272 -1.3749 1.00000
273 -1.3528 1.00000
274 -1.2805 1.00000
275 -1.2771 1.00000
276 -1.2603 1.00000
277 -1.1777 1.00000
278 -1.1686 1.00000
279 -1.1649 1.00000
280 -1.1611 1.00000
281 -1.1558 1.00000
282 -1.1527 1.00000
283 -1.1404 1.00000
284 -1.1346 1.00000
285 -1.1145 1.00000
286 -1.0483 1.00000
287 -1.0258 1.00000
288 -1.0197 1.00000
289 -1.0081 1.00000
290 -1.0052 1.00000
291 -1.0037 1.00000
292 -0.9981 1.00000
293 -0.9962 1.00000
294 -0.9949 1.00000
295 -0.9920 1.00000
296 -0.9882 1.00000
297 -0.9616 1.00000
298 -0.9543 1.00000
299 -0.9521 1.00000
300 -0.9472 1.00000
301 -0.8995 1.00000
302 -0.8888 1.00000
303 -0.8640 1.00000
304 -0.7929 1.00000
305 -0.7188 1.00000
306 -0.7121 1.00000
307 -0.7022 1.00000
308 -0.6973 1.00000
309 -0.6957 1.00000
310 -0.6523 1.00000
311 -0.5956 1.00000
312 -0.5914 1.00000
313 -0.5822 1.00000
314 -0.5268 1.00000
315 -0.5176 1.00000
316 -0.5146 1.00000
317 -0.5121 1.00000
318 -0.5067 1.00000
319 -0.4877 1.00000
320 -0.4801 1.00000
321 -0.4772 1.00000
322 -0.4577 1.00000
323 -0.4198 1.00000
324 -0.4142 1.00000
325 -0.4097 1.00000
326 -0.4064 1.00000
327 -0.3983 1.00000
328 -0.3892 1.00000
329 -0.3731 1.00000
330 -0.3645 1.00000
331 -0.3562 1.00000
332 -0.3502 1.00001
333 -0.3475 1.00001
334 -0.3470 1.00001
335 -0.3432 1.00001
336 -0.3382 1.00003
337 -0.3352 1.00004
338 -0.3323 1.00005
339 -0.3306 1.00007
340 -0.3104 1.00055
341 -0.3023 1.00118
342 -0.2993 1.00154
343 -0.1888 0.68511
344 -0.0718 -0.00545
345 -0.0652 -0.00334
346 -0.0622 -0.00263
347 -0.0554 -0.00150
348 -0.0525 -0.00115
349 -0.0343 -0.00020
350 -0.0126 -0.00002
351 -0.0109 -0.00001
352 0.0237 -0.00000
353 0.2616 -0.00000
354 0.2644 -0.00000
355 0.2792 -0.00000
356 0.2830 -0.00000
357 0.2849 -0.00000
358 0.2902 -0.00000
359 0.4926 -0.00000
360 0.5009 -0.00000
361 0.5084 -0.00000
362 0.5139 -0.00000
363 0.5169 -0.00000
364 0.5181 -0.00000
365 0.6096 -0.00000
366 0.6304 -0.00000
367 0.6948 -0.00000
368 1.0155 -0.00000
369 1.0336 -0.00000
370 1.1311 -0.00000
371 1.3147 0.00000
372 1.5260 0.00000
373 1.5434 0.00000
374 1.5511 0.00000
375 1.5561 0.00000
376 1.5822 0.00000
377 1.7103 0.00000
378 2.5260 0.00000
379 2.5812 0.00000
380 2.6244 0.00000
381 2.7063 0.00000
382 2.7329 0.00000
383 2.8639 0.00000
384 3.1150 0.00000
385 3.1186 0.00000
386 3.1200 0.00000
387 3.5874 0.00000
388 3.5918 0.00000
389 3.6003 0.00000
390 3.7969 0.00000
391 3.8096 0.00000
392 3.8270 0.00000
393 3.8503 0.00000
394 3.8575 0.00000
395 3.9936 0.00000
396 4.0505 0.00000
397 4.0613 0.00000
398 4.0708 0.00000
399 4.4593 0.00000
400 4.4694 0.00000
401 4.4817 0.00000
402 4.5900 0.00000
403 4.7261 0.00000
404 4.7616 0.00000
405 4.7728 0.00000
406 4.8153 0.00000
407 4.9678 0.00000
408 5.2103 0.00000
409 5.3268 0.00000
410 5.3801 0.00000
411 5.4523 0.00000
412 5.5500 0.00000
413 5.6794 0.00000
414 5.7296 0.00000
415 5.8115 0.00000
416 5.8234 0.00000
417 5.8843 0.00000
418 5.8920 0.00000
419 5.9366 0.00000
420 5.9867 0.00000
421 6.0174 0.00000
422 6.0367 0.00000
423 6.0730 0.00000
424 6.1231 0.00000
425 6.1377 0.00000
426 6.2519 0.00000
427 6.3044 0.00000
428 6.3876 0.00000
429 6.4384 0.00000
430 6.4612 0.00000
431 6.4989 0.00000
432 6.5423 0.00000
433 6.5651 0.00000
434 6.5789 0.00000
435 6.6373 0.00000
436 6.6553 0.00000
437 6.6785 0.00000
438 6.7538 0.00000
439 6.8503 0.00000
440 6.9989 0.00000
441 7.0253 0.00000
442 7.0888 0.00000
443 7.2847 0.00000
444 7.4312 0.00000
445 7.5679 0.00000
446 7.6358 0.00000
447 7.7971 0.00000
448 9.3008 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
-6.677 0.000 -0.001 -0.012 -0.000 -6.775 0.000 -0.001
0.000 -6.561 -0.000 0.001 -0.012 0.000 -6.661 -0.000
-0.001 -0.000 -6.553 -0.000 0.001 -0.001 -0.000 -6.654
-0.012 0.001 -0.000 -6.562 0.000 -0.011 0.001 -0.000
-0.000 -0.012 0.001 0.000 -6.678 -0.000 -0.011 0.001
-6.775 0.000 -0.001 -0.011 -0.000 -6.856 0.000 -0.001
0.000 -6.661 -0.000 0.001 -0.011 0.000 -6.746 -0.000
-0.001 -0.000 -6.654 -0.000 0.001 -0.001 -0.000 -6.738
-0.011 0.001 -0.000 -6.663 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.775 -0.000 -0.011 0.001
-0.000 -0.000 -0.036 0.000 0.000 -0.000 -0.000 -0.035
-0.000 -0.000 -0.053 0.000 0.000 -0.000 -0.000 -0.052
-0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.002 -0.000
0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.006
0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000
0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.677 0.000 -0.001 -0.012 -0.000 -6.775 0.000 -0.001
0.000 -6.561 -0.000 0.001 -0.012 0.000 -6.661 -0.000
-0.001 -0.000 -6.553 -0.000 0.001 -0.001 -0.000 -6.654
-0.012 0.001 -0.000 -6.562 0.000 -0.011 0.001 -0.000
-0.000 -0.012 0.001 0.000 -6.677 -0.000 -0.011 0.001
-6.775 0.000 -0.001 -0.011 -0.000 -6.856 0.000 -0.001
0.000 -6.661 -0.000 0.001 -0.011 0.000 -6.745 -0.000
-0.001 -0.000 -6.654 -0.000 0.001 -0.001 -0.000 -6.738
-0.011 0.001 -0.000 -6.663 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.775 -0.000 -0.011 0.001
-0.000 -0.000 -0.036 0.000 0.000 -0.000 -0.000 -0.035
-0.000 -0.000 -0.053 0.000 0.000 -0.000 -0.000 -0.052
-0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.002 -0.000
0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.006
0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000
0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.151 0.005 -0.007 -0.233 0.000 -2.113 -0.005 0.004 0.053 -0.001 0.001 -0.001 0.000 0.000 -0.050 -0.000
0.005 4.014 -0.003 0.009 -0.230 -0.005 -2.208 0.002 -0.007 0.058 0.002 -0.000 -0.263 0.001 0.000 0.015
-0.007 -0.003 4.325 -0.004 0.006 0.004 0.002 -2.745 0.001 -0.004 0.857 -0.140 0.000 -0.324 0.000 -0.000
-0.233 0.009 -0.004 3.995 0.007 0.062 -0.007 0.001 -2.195 -0.006 -0.004 0.000 0.000 -0.000 -0.263 0.000
0.000 -0.230 0.006 0.007 3.147 -0.001 0.050 -0.004 -0.005 -2.112 -0.001 0.001 -0.049 -0.001 0.001 0.003
-2.113 -0.005 0.004 0.062 -0.001 2.709 0.004 -0.003 0.067 0.001 0.000 -0.000 -0.000 -0.000 0.049 -0.000
-0.005 -2.208 0.002 -0.007 0.050 0.004 2.232 -0.002 0.005 0.071 -0.002 0.000 0.249 -0.001 -0.000 -0.017
0.004 0.002 -2.745 0.001 -0.004 -0.003 -0.002 2.941 0.001 0.002 -0.746 0.098 -0.000 0.378 0.000 0.000
0.053 -0.007 0.001 -2.195 -0.005 0.067 0.005 0.001 2.223 0.005 0.004 -0.001 -0.000 0.001 0.250 -0.000
-0.001 0.058 -0.004 -0.006 -2.112 0.001 0.071 0.002 0.005 2.709 0.000 0.000 0.049 0.000 -0.000 -0.003
0.001 0.002 0.857 -0.004 -0.001 0.000 -0.002 -0.746 0.004 0.000 2.315 -0.468 -0.000 0.188 0.000 0.000
-0.001 -0.000 -0.140 0.000 0.001 -0.000 0.000 0.098 -0.001 0.000 -0.468 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.263 0.000 0.000 -0.049 -0.000 0.249 -0.000 -0.000 0.049 -0.000 -0.000 0.279 -0.000 -0.000 -0.014
0.000 0.001 -0.324 -0.000 -0.001 -0.000 -0.001 0.378 0.001 0.000 0.188 -0.068 -0.000 0.153 0.000 0.000
-0.050 0.000 0.000 -0.263 0.001 0.049 -0.000 0.000 0.250 -0.000 0.000 0.000 -0.000 0.000 0.279 -0.000
-0.000 0.015 -0.000 0.000 0.003 -0.000 -0.017 0.000 -0.000 -0.003 0.000 0.000 -0.014 0.000 -0.000 0.001
0.000 -0.000 0.007 -0.000 0.000 0.000 0.000 -0.020 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000
0.003 0.000 0.000 0.015 -0.000 -0.003 -0.000 -0.000 -0.017 -0.000 -0.000 0.000 -0.000 -0.000 -0.014 0.000
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.001 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 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) -37.63884
E6 (eV) : -19.8863
E8 (eV) : -17.7526
% E8 : 47.17
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 385077.53132384365.23620************ -192.41281 283.08435 124.09554
Hartree395302.54398394725.82463************ -70.50978 201.00221 168.46918
E(xc) -2990.72779 -2991.44304 -3010.49250 -0.46866 0.26185 -0.26428
Local ************************798452.59537 236.61034 -477.21112 -300.49738
n-local 308.75011 309.77063 245.51781 -0.82261 0.60296 -0.85543
augment 3335.94663 3337.45321 3450.17007 1.25164 -0.79780 0.47611
Kinetic 9852.94768 9859.20211 10172.13615 24.52047 -5.61019 9.64965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60797 -39.54832 -26.56529 -0.00028 -0.02035 -0.03322
-------------------------------------------------------------------------------------
Total -66.16025 -64.04739 1.03219 -1.83170 1.31190 1.04018
in kB -34.27478 -33.18020 0.53473 -0.94892 0.67964 0.53887
external pressure = -22.31 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.592E+00 -.407E-01 0.286E+04 0.601E+00 0.445E-01 -.286E+04 -.138E-01 0.288E-02 -.101E+01 -.388E-03 -.121E-02 0.286E-03
-.224E+00 -.138E+00 0.286E+04 0.223E+00 0.153E+00 -.286E+04 0.156E-02 -.181E-01 -.101E+01 -.114E-02 -.499E-03 0.159E-03
-.272E+00 -.395E+00 0.286E+04 0.264E+00 0.395E+00 -.286E+04 0.118E-01 0.735E-02 -.101E+01 0.111E-02 0.700E-03 0.108E-03
-.999E-01 -.359E+00 0.286E+04 0.908E-01 0.366E+00 -.286E+04 0.502E-02 -.381E-02 -.107E+01 0.462E-03 0.855E-03 -.111E-02
-.824E+00 -.397E+00 0.286E+04 0.815E+00 0.366E+00 -.286E+04 0.169E-01 0.333E-01 -.102E+01 -.495E-03 -.600E-03 -.498E-03
-.201E+01 -.858E+00 0.286E+04 0.193E+01 0.829E+00 -.286E+04 0.877E-01 0.402E-01 -.105E+01 0.132E-02 0.709E-03 -.115E-02
-.790E+00 -.143E+00 0.286E+04 0.785E+00 0.132E+00 -.286E+04 0.541E-02 0.661E-02 -.106E+01 0.175E-02 0.413E-03 -.186E-03
-.268E+00 -.446E+00 0.286E+04 0.241E+00 0.466E+00 -.286E+04 0.297E-01 -.928E-02 -.102E+01 -.142E-02 0.307E-03 -.729E-03
0.151E+00 0.165E+01 0.286E+04 -.155E+00 -.158E+01 -.286E+04 0.122E-02 -.711E-01 -.106E+01 0.856E-03 0.336E-03 -.170E-02
0.297E+00 0.956E+00 0.286E+04 -.282E+00 -.915E+00 -.286E+04 -.167E-01 -.487E-01 -.103E+01 -.879E-03 -.915E-03 -.111E-02
0.140E+00 0.509E+00 0.286E+04 -.133E+00 -.497E+00 -.286E+04 -.479E-02 -.790E-02 -.107E+01 -.174E-03 -.745E-03 -.747E-03
0.550E+00 0.361E+00 0.286E+04 -.574E+00 -.337E+00 -.286E+04 0.216E-01 -.279E-01 -.104E+01 0.167E-03 0.104E-02 -.134E-02
0.115E+01 -.239E+00 0.286E+04 -.110E+01 0.213E+00 -.286E+04 -.587E-01 0.327E-01 -.104E+01 0.127E-02 0.122E-03 -.104E-02
0.834E+00 -.181E+00 0.286E+04 -.826E+00 0.154E+00 -.286E+04 -.161E-01 0.299E-01 -.103E+01 0.838E-03 0.286E-03 -.783E-03
0.107E+01 -.428E-01 0.286E+04 -.103E+01 0.443E-01 -.286E+04 -.488E-01 0.491E-02 -.103E+01 -.116E-02 -.284E-03 -.598E-03
0.763E+00 -.133E-01 0.286E+04 -.764E+00 0.188E-01 -.286E+04 -.378E-02 -.396E-02 -.942E+00 -.209E-02 -.545E-03 -.126E-02
0.934E-01 -.149E+01 0.106E+04 -.908E-01 0.147E+01 -.106E+04 0.112E-01 0.188E-01 -.500E+00 -.230E-02 -.776E-03 -.117E-01
-.729E+00 0.152E+00 0.106E+04 0.754E+00 -.151E+00 -.106E+04 -.184E-01 -.176E-01 -.478E+00 -.900E-03 0.588E-03 -.122E-01
-.180E+01 -.146E+01 0.105E+04 0.179E+01 0.146E+01 -.105E+04 0.964E-02 -.812E-02 -.499E+00 -.959E-04 -.592E-03 -.101E-01
0.480E+01 -.206E+01 0.105E+04 -.480E+01 0.204E+01 -.105E+04 -.206E-01 0.269E-01 -.489E+00 -.180E-02 -.757E-03 -.129E-01
-.980E+00 0.233E+01 0.106E+04 0.951E+00 -.231E+01 -.106E+04 0.376E-01 -.189E-01 -.491E+00 -.143E-02 -.108E-02 -.104E-01
0.202E+01 0.496E+01 0.106E+04 -.202E+01 -.494E+01 -.106E+04 0.182E-01 -.531E-01 -.488E+00 -.983E-03 -.116E-02 -.117E-01
0.105E+01 0.426E+00 0.106E+04 -.103E+01 -.388E+00 -.106E+04 -.170E-01 -.339E-01 -.476E+00 0.804E-03 -.749E-03 -.114E-01
0.225E+01 0.165E+01 0.105E+04 -.216E+01 -.159E+01 -.105E+04 -.961E-01 -.648E-01 -.546E+00 0.999E-04 0.693E-03 -.135E-01
-.295E+01 0.104E+00 0.106E+04 0.294E+01 -.800E-01 -.106E+04 0.595E-02 -.443E-01 -.489E+00 0.207E-02 0.119E-02 -.104E-01
-.145E+00 -.373E+01 0.106E+04 0.145E+00 0.371E+01 -.106E+04 -.120E-01 0.130E-01 -.511E+00 0.251E-02 0.300E-03 -.110E-01
-.113E+01 -.233E+01 0.106E+04 0.111E+01 0.231E+01 -.106E+04 0.525E-01 0.194E-01 -.474E+00 0.636E-03 -.120E-03 -.110E-01
0.172E+01 -.378E+01 0.106E+04 -.173E+01 0.370E+01 -.106E+04 0.105E-01 0.781E-01 -.523E+00 -.121E-03 -.134E-03 -.124E-01
-.230E+01 0.118E+01 0.106E+04 0.229E+01 -.117E+01 -.106E+04 0.811E-02 0.697E-02 -.529E+00 0.606E-03 0.176E-02 -.123E-01
0.640E-01 0.195E+01 0.106E+04 -.689E-01 -.193E+01 -.106E+04 -.688E-02 -.332E-01 -.501E+00 -.659E-03 0.300E-03 -.121E-01
-.209E+01 0.368E+01 0.106E+04 0.201E+01 -.364E+01 -.106E+04 0.889E-01 -.416E-01 -.523E+00 0.266E-03 0.148E-04 -.107E-01
-.261E+00 -.511E+00 0.106E+04 0.276E+00 0.527E+00 -.106E+04 0.560E-02 -.265E-01 -.493E+00 0.129E-02 0.495E-03 -.130E-01
-.529E+00 0.133E+02 -.757E+03 0.318E+00 -.132E+02 0.757E+03 0.231E+00 -.116E+00 0.188E+00 0.132E-02 -.675E-03 -.149E-01
0.109E+02 -.148E+02 -.772E+03 -.109E+02 0.146E+02 0.772E+03 0.292E-02 0.181E+00 0.250E+00 0.917E-03 0.745E-04 -.151E-01
0.172E+02 0.891E+01 -.786E+03 -.169E+02 -.877E+01 0.786E+03 -.259E+00 -.161E+00 0.140E+00 0.276E-04 -.117E-02 -.164E-01
0.762E+01 -.606E+01 -.779E+03 -.760E+01 0.607E+01 0.779E+03 -.257E-01 -.571E-03 0.476E+00 -.242E-02 0.680E-03 -.160E-01
-.314E+01 0.146E+02 -.774E+03 0.319E+01 -.146E+02 0.773E+03 -.486E-01 -.319E-01 0.550E+00 -.149E-02 0.113E-03 -.144E-01
-.741E+00 -.649E-01 -.787E+03 0.765E+00 0.702E-01 0.786E+03 -.169E-01 -.229E-03 0.496E+00 -.274E-02 -.346E-03 -.150E-01
0.399E+01 0.132E+02 -.777E+03 -.399E+01 -.132E+02 0.776E+03 -.431E-02 -.804E-02 0.472E+00 0.834E-04 -.208E-02 -.151E-01
0.488E+01 -.590E+01 -.780E+03 -.483E+01 0.590E+01 0.779E+03 -.464E-01 0.606E-02 0.545E+00 -.141E-02 0.857E-04 -.145E-01
-.104E+02 -.700E+01 -.777E+03 0.104E+02 0.699E+01 0.777E+03 0.723E-02 0.429E-02 0.489E+00 -.120E-02 0.148E-02 -.150E-01
-.140E+02 0.869E+01 -.754E+03 0.140E+02 -.876E+01 0.754E+03 -.379E-02 0.711E-01 0.550E+00 -.309E-04 0.191E-02 -.140E-01
-.805E+01 -.134E+02 -.749E+03 0.804E+01 0.134E+02 0.749E+03 0.241E-01 -.131E-01 0.443E+00 0.272E-02 0.549E-03 -.137E-01
-.187E+01 0.386E+01 -.777E+03 0.189E+01 -.390E+01 0.776E+03 -.290E-01 0.358E-01 0.554E+00 -.130E-02 0.138E-02 -.156E-01
-.497E+01 -.782E+01 -.782E+03 0.496E+01 0.781E+01 0.782E+03 0.121E-02 0.160E-01 0.485E+00 0.171E-02 -.115E-02 -.142E-01
0.288E+01 0.272E+01 -.781E+03 -.293E+01 -.269E+01 0.781E+03 0.419E-01 -.369E-01 0.545E+00 0.170E-02 -.118E-02 -.145E-01
0.768E+00 -.139E+02 -.772E+03 -.832E+00 0.139E+02 0.772E+03 0.634E-01 -.182E-01 0.560E+00 0.245E-02 -.645E-03 -.137E-01
-.381E+01 0.431E+01 -.789E+03 0.380E+01 -.432E+01 0.789E+03 0.107E-01 0.368E-02 0.407E+00 -.293E-03 0.989E-03 -.140E-01
-.413E+02 0.213E+02 -.243E+04 0.419E+02 -.214E+02 0.243E+04 -.543E+00 0.425E-01 0.121E+01 0.222E-02 0.909E-03 -.726E-02
0.386E+01 0.804E+02 -.256E+04 -.367E+01 -.807E+02 0.256E+04 -.193E+00 0.338E+00 0.987E+00 0.705E-03 -.107E-02 -.757E-02
0.594E+02 0.181E+02 -.244E+04 -.595E+02 -.182E+02 0.243E+04 0.547E-01 0.112E+00 0.213E+01 0.154E-02 -.149E-03 -.625E-02
-.324E+02 0.530E+02 -.260E+04 0.324E+02 -.531E+02 0.260E+04 -.660E-02 0.112E-01 0.691E+00 -.502E-04 0.108E-02 -.685E-02
0.108E+02 -.847E+02 -.253E+04 -.106E+02 0.851E+02 0.253E+04 -.190E+00 -.369E+00 0.822E+00 0.273E-02 0.812E-03 -.694E-02
0.495E+01 -.212E+02 -.263E+04 -.496E+01 0.212E+02 0.263E+04 0.100E-01 0.148E-02 0.927E+00 0.815E-03 0.514E-03 -.624E-02
0.429E+02 -.487E+02 -.259E+04 -.431E+02 0.490E+02 0.259E+04 0.138E+00 -.237E+00 0.748E+00 -.393E-03 0.132E-02 -.672E-02
0.125E+01 0.120E+02 -.263E+04 -.125E+01 -.120E+02 0.263E+04 -.134E-03 0.241E-01 0.947E+00 -.114E-02 0.325E-03 -.714E-02
0.334E+02 0.421E+02 -.260E+04 -.336E+02 -.425E+02 0.260E+04 0.191E+00 0.359E+00 0.121E+01 -.137E-03 -.267E-02 -.715E-02
0.377E+02 0.658E+01 -.260E+04 -.380E+02 -.657E+01 0.260E+04 0.375E+00 -.181E-01 0.107E+01 -.199E-02 -.602E-04 -.683E-02
-.587E+01 0.163E+02 -.263E+04 0.585E+01 -.163E+02 0.263E+04 0.161E-01 0.245E-02 0.972E+00 -.549E-03 -.575E-03 -.634E-02
-.532E+02 0.988E+01 -.258E+04 0.533E+02 -.987E+01 0.258E+04 -.372E-01 -.117E-01 0.827E+00 -.183E-02 0.102E-02 -.742E-02
-.546E+01 0.348E+01 -.263E+04 0.546E+01 -.355E+01 0.263E+04 0.271E-02 0.690E-01 0.984E+00 -.963E-03 -.118E-02 -.846E-02
-.450E+02 -.567E+02 -.257E+04 0.450E+02 0.566E+02 0.257E+04 0.183E-01 0.539E-01 0.528E+00 0.955E-04 0.126E-03 -.834E-02
-.668E+00 -.311E+02 -.262E+04 0.699E+00 0.311E+02 0.262E+04 -.319E-01 0.327E-01 0.962E+00 0.128E-02 -.114E-02 -.711E-02
-.100E+02 -.205E+02 -.263E+04 0.100E+02 0.205E+02 0.262E+04 0.371E-01 0.124E-02 0.977E+00 -.246E-02 0.736E-03 -.807E-02
-.489E+02 0.884E+02 -.282E+03 0.528E+02 -.946E+02 0.281E+03 -.400E+01 0.679E+01 0.508E+00 0.513E-04 0.671E-05 0.408E-03
-.490E+02 -.647E+02 -.258E+03 0.523E+02 0.692E+02 0.255E+03 -.368E+01 -.525E+01 0.344E+01 0.659E-04 0.183E-04 0.284E-03
-.323E+02 -.147E+00 -.316E+03 0.389E+02 0.531E+00 0.318E+03 -.664E+01 -.452E+00 -.182E+01 0.223E-03 -.223E-05 0.490E-03
0.557E+02 -.777E+02 -.327E+03 -.597E+02 0.852E+02 0.328E+03 0.380E+01 -.728E+01 -.174E+01 -.400E-04 0.136E-03 0.580E-03
-.318E+01 0.244E+02 -.171E+04 -.279E+02 -.175E+02 0.173E+04 0.317E+02 -.673E+01 -.187E+02 0.490E-03 0.119E-03 0.240E-02
0.143E+03 0.650E+02 -.187E+04 -.159E+03 -.103E+03 0.186E+04 0.157E+02 0.376E+02 0.581E+01 0.302E-03 -.351E-03 0.361E-02
-.311E+03 0.257E+02 -.141E+04 0.356E+03 -.262E+02 0.140E+04 -.461E+02 0.277E+00 0.128E+02 0.311E-03 -.631E-04 0.344E-02
0.140E+03 -.255E+03 -.140E+04 -.163E+03 0.303E+03 0.142E+04 0.225E+02 -.457E+02 -.135E+02 -.108E-03 0.352E-03 0.378E-02
0.862E+02 0.208E+03 -.145E+04 -.900E+02 -.214E+03 0.145E+04 0.633E+01 0.401E+01 -.278E+01 0.409E-04 0.219E-04 0.371E-02
-----------------------------------------------------------------------------------------------
-.194E+02 0.167E+02 0.178E+02 -.753E-12 -.341E-12 -.455E-11 0.194E+02 -.167E+02 -.173E+02 0.126E-02 0.204E-03 -.530E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08713 6.40203 29.03378 -0.004822 0.005557 0.013210
9.70175 8.80149 29.03364 -0.000585 -0.003845 0.008925
8.31643 6.40198 29.03408 0.004576 0.007500 0.012614
6.92997 8.80210 29.03126 -0.003660 0.004582 -0.006467
12.47249 4.00061 29.03398 0.007537 0.002254 0.037965
11.08553 1.59987 29.03082 0.010397 0.011895 0.007535
9.70163 4.00089 29.03134 0.001567 -0.004532 -0.000744
2.77155 1.60048 29.03383 0.001649 0.011130 0.029808
15.24511 8.80397 29.03165 -0.001944 -0.006050 0.006911
13.85906 6.40302 29.03408 -0.002266 -0.008138 0.039171
12.47363 8.80221 29.03144 0.002303 0.003274 0.004825
5.54441 6.40273 29.03446 -0.002243 -0.002586 0.031908
8.31768 1.59992 29.03105 -0.006410 0.006931 0.004370
6.93122 4.00090 29.03435 -0.006989 0.003664 0.028143
5.54526 1.60004 29.03406 -0.009286 0.006054 0.034500
4.15824 4.00125 29.03198 -0.006742 0.000987 0.033021
12.47300 7.19906 2.27861 0.011539 -0.000668 -0.121152
11.08908 4.80186 2.27794 0.005702 -0.015610 -0.125924
9.70204 7.20066 2.28304 0.004427 -0.001460 -0.113333
2.77690 4.79691 2.28929 -0.017400 0.013928 -0.126518
11.08598 9.60131 2.27809 0.006343 -0.000258 -0.122736
4.15636 2.40515 2.28743 0.009407 -0.028991 -0.125574
2.77428 0.00043 2.27706 -0.001524 0.002990 -0.127684
1.39476 2.40465 2.28369 -0.004540 -0.005760 -0.126992
8.31653 4.80244 2.27729 -0.004253 -0.019376 -0.123379
6.93143 7.20108 2.27782 -0.009745 -0.003891 -0.112185
5.53908 4.79791 2.28576 0.027643 0.007952 -0.133421
4.15815 7.19401 2.28091 0.001698 0.003268 -0.123461
9.70378 2.39796 2.27783 0.002825 0.020408 -0.115978
8.31750 0.00131 2.27801 -0.012477 -0.012585 -0.125077
6.92404 2.40294 2.28023 0.004059 -0.000162 -0.128193
11.08746 0.00162 2.27691 0.021865 -0.009241 -0.130378
5.53514 3.19870 4.53698 0.020611 -0.006577 0.122985
4.16070 5.58851 4.54351 0.007315 0.023826 0.127500
2.78550 3.20210 4.55063 -0.017379 -0.015893 0.127350
12.47446 5.59670 4.52623 -0.011831 0.005108 0.109713
6.93616 0.79703 4.51995 0.004375 -0.001620 0.080029
11.09256 7.99687 4.52347 0.003833 0.004525 0.083927
4.15989 0.79206 4.52379 -0.001403 -0.011739 0.102746
13.86480 7.99724 4.51920 0.002061 0.005526 0.075341
9.70353 5.59278 4.52687 -0.003912 -0.006331 0.088474
8.32186 3.18960 4.51443 -0.007863 0.004279 0.075301
6.93419 5.59934 4.52088 0.013766 0.005143 0.092629
11.09252 3.19320 4.51976 -0.007984 -0.000890 0.085829
8.31586 7.99661 4.52498 -0.008390 -0.000156 0.083467
1.38645 0.79782 4.51886 -0.001628 -0.007662 0.081775
5.54252 7.99990 4.51726 0.001973 0.001453 0.069585
9.70449 0.79512 4.52989 0.001687 -0.001705 0.070786
6.95765 3.98713 6.78370 -0.004069 -0.017440 -0.064081
5.55691 1.56655 6.81203 -0.000199 -0.005471 0.011419
4.16180 3.98091 6.87134 -0.029434 0.009531 0.046168
8.32388 1.58533 6.83176 -0.003500 -0.007496 0.014319
5.55954 6.40671 6.81151 -0.016216 0.009743 0.012508
15.24945 8.79168 6.82430 -0.000124 -0.001442 0.010421
13.85274 6.40367 6.81810 0.003693 0.000399 0.012409
12.47933 8.78772 6.82126 -0.000927 0.003117 0.010082
2.76780 1.56772 6.81411 0.000473 0.003619 0.017897
12.45704 3.99077 6.81769 -0.001173 -0.001397 0.010683
11.08953 1.58716 6.82408 -0.000110 0.001140 0.015303
9.70871 3.98834 6.82629 0.013004 0.002887 0.013475
9.70575 8.78255 6.82247 -0.004142 0.000518 0.005828
8.32367 6.39043 6.83650 0.002963 0.006171 0.028159
6.93385 8.78808 6.82062 0.000315 -0.000909 0.006898
11.08774 6.39079 6.82502 -0.000846 -0.001971 0.004994
7.22682 3.36973 9.61281 -0.152695 0.563329 -0.171308
7.23929 4.92394 9.20082 -0.387458 -0.760213 0.298259
5.16987 4.13974 9.38666 -0.098602 -0.067501 -0.233146
3.78034 4.89792 9.32562 -0.193008 0.178962 0.029396
6.71017 4.21278 9.68721 0.617838 0.168987 -0.451404
4.19884 4.04348 9.12045 -0.099905 -0.130375 0.017229
8.46981 4.50884 11.74495 -0.970126 -0.174518 0.584155
6.46817 5.73172 12.47970 -1.217937 2.109584 0.544899
7.04725 4.49368 12.13485 2.518307 -1.875758 -0.555708
-----------------------------------------------------------------------------------
total drift: -0.000164 0.000166 -0.004780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3932759636 eV
energy without entropy= -455.3947781488 energy(sigma->0) = -455.39377669
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.213 7.202 7.790
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.203 7.791
8 0.375 0.213 7.203 7.790
9 0.375 0.213 7.204 7.792
10 0.375 0.213 7.202 7.790
11 0.375 0.213 7.203 7.791
12 0.375 0.213 7.202 7.790
13 0.375 0.213 7.204 7.792
14 0.375 0.213 7.202 7.791
15 0.375 0.213 7.203 7.790
16 0.375 0.212 7.203 7.791
17 0.366 0.274 7.197 7.838
18 0.366 0.274 7.198 7.838
19 0.366 0.275 7.197 7.838
20 0.366 0.274 7.198 7.837
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.198 7.838
24 0.365 0.273 7.201 7.840
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.197 7.838
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.201 7.839
29 0.366 0.274 7.196 7.836
30 0.366 0.274 7.196 7.836
31 0.365 0.273 7.201 7.840
32 0.366 0.274 7.196 7.836
33 0.367 0.276 7.197 7.841
34 0.366 0.275 7.197 7.839
35 0.367 0.276 7.195 7.838
36 0.366 0.275 7.199 7.840
37 0.366 0.274 7.199 7.840
38 0.366 0.274 7.198 7.838
39 0.366 0.275 7.199 7.840
40 0.366 0.274 7.200 7.840
41 0.366 0.273 7.199 7.838
42 0.367 0.275 7.198 7.841
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.199 7.840
45 0.366 0.274 7.199 7.839
46 0.366 0.275 7.198 7.839
47 0.367 0.275 7.199 7.841
48 0.366 0.275 7.200 7.841
49 0.376 0.223 7.215 7.815
50 0.375 0.214 7.211 7.800
51 0.355 0.239 7.167 7.762
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.804
54 0.376 0.216 7.201 7.793
55 0.376 0.215 7.211 7.802
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.209 7.796
58 0.375 0.214 7.209 7.797
59 0.376 0.215 7.202 7.793
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.201 7.793
62 0.377 0.217 7.204 7.798
63 0.376 0.217 7.200 7.793
64 0.376 0.216 7.201 7.793
65 1.140 0.597 0.338 2.075
66 1.109 0.587 0.321 2.018
67 1.135 0.748 0.337 2.220
68 1.177 0.632 0.354 2.163
69 0.147 0.641 0.000 0.788
70 0.147 0.640 0.000 0.787
71 0.155 0.622 0.000 0.776
72 0.154 0.629 0.000 0.784
73 0.521 0.701 0.115 1.337
--------------------------------------------------
tot 29.39 21.47 462.30 513.16
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 -0.000 -0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 -0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 -0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 -0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 -0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 -0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 -0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 -0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 0.000 -0.000 -0.000 0.000
66 0.000 -0.000 -0.000 0.000
67 0.000 0.000 0.000 0.000
68 0.000 0.000 0.000 0.000
69 0.000 -0.000 -0.000 -0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 -0.00 0.01 0.01
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): 7795.037
User time (sec): 6527.074
System time (sec): 1267.963
Elapsed time (sec): 7798.442
Maximum memory used (kb): 219392.
Average memory used (kb): N/A
Minor page faults: 206664
Major page faults: 0
Voluntary context switches: 3909