iterations/neb1_max1_image03_iter13_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 16:33:35
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.665 0.666 1.000- 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 2.81
2 0.415 0.916 0.999- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.415 0.666 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.81
4 0.165 0.916 0.999- 6 2.77 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 32 2.80 26 2.80
23 2.81
5 0.915 0.416 1.000- 8 2.77 16 2.77 7 2.77 6 2.77 10 2.77 1 2.77 18 2.80 24 2.81
20 2.81
6 0.915 0.166 0.999- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80
24 2.83
7 0.665 0.416 0.999- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.80 29 2.81
18 2.81
8 0.165 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.915 0.916 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.81 32 2.81
28 2.81
10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 9 2.77 16 2.77 28 2.80 17 2.80
20 2.82
11 0.665 0.916 0.999- 10 2.77 15 2.77 9 2.77 2 2.77 1 2.77 13 2.77 30 2.81 21 2.81
17 2.81
12 0.165 0.666 0.999- 4 2.77 10 2.77 3 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80
27 2.81
13 0.665 0.166 0.999- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.81
31 2.81
14 0.415 0.416 0.999- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.80 31 2.80
27 2.81
15 0.415 0.166 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80
22 2.82
16 0.165 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.81
22 2.81
17 0.749 0.749 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.80 11 2.81
18 0.749 0.499 0.079- 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 2.81
19 0.499 0.749 0.079- 45 2.76 38 2.76 41 2.76 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
23 2.77 1 2.81 3 2.81 2 2.81
20 0.999 0.499 0.079- 36 2.75 34 2.76 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.78
35 2.78 16 2.81 5 2.81 10 2.82
21 0.499 0.999 0.079- 38 2.76 37 2.76 39 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 15 2.80 2 2.80 11 2.81
22 0.248 0.250 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 35 2.77 23 2.77
21 2.78 16 2.81 8 2.81 15 2.82
23 0.249 0.999 0.079- 45 2.76 46 2.76 39 2.76 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.80 2 2.80 4 2.81
24 0.999 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.80 5 2.81 6 2.83
25 0.499 0.499 0.079- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 29 2.77 31 2.77
27 2.78 14 2.80 3 2.80 7 2.80
26 0.249 0.749 0.079- 43 2.75 47 2.76 45 2.76 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.80 12 2.80 4 2.80
27 0.248 0.499 0.079- 43 2.75 20 2.76 22 2.76 34 2.76 31 2.77 33 2.77 28 2.77 25 2.78
26 2.78 16 2.80 14 2.81 12 2.81
28 0.999 0.748 0.079- 47 2.75 40 2.76 27 2.77 20 2.77 17 2.77 26 2.77 34 2.77 30 2.78
32 2.78 10 2.80 12 2.80 9 2.81
29 0.749 0.249 0.079- 42 2.75 44 2.76 48 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.80 13 2.81 7 2.81
30 0.749 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.78 17 2.78
28 2.78 13 2.80 9 2.81 11 2.81
31 0.498 0.249 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 21 2.77 33 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.999 0.999 0.079- 47 2.75 46 2.77 29 2.77 48 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 4 2.80 9 2.81
33 0.331 0.332 0.157- 35 2.74 49 2.75 22 2.75 34 2.76 27 2.77 39 2.77 31 2.77 37 2.78
43 2.78 42 2.79 50 2.80 51 2.84
34 0.082 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.76 28 2.77 36 2.77 43 2.78 40 2.78
53 2.78 47 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.74 34 2.76 36 2.77 22 2.77 39 2.77 20 2.78 44 2.78 46 2.78
58 2.79 24 2.79 57 2.79 51 2.80
36 0.832 0.582 0.156- 20 2.75 18 2.76 17 2.77 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.80
37 0.582 0.082 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 40 2.77 48 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.082 0.156- 22 2.76 21 2.76 23 2.76 45 2.77 46 2.77 38 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.80
40 0.832 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.80 56 2.81
41 0.583 0.582 0.156- 18 2.76 19 2.76 25 2.76 36 2.77 43 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 64 2.80 62 2.80
42 0.583 0.331 0.156- 29 2.75 49 2.75 31 2.75 25 2.76 48 2.76 37 2.76 41 2.77 44 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.583 0.156- 27 2.75 26 2.75 25 2.76 49 2.76 45 2.77 41 2.77 34 2.78 47 2.78
42 2.78 33 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.75 29 2.76 46 2.76 18 2.76 48 2.77 36 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.332 0.832 0.156- 19 2.76 23 2.76 26 2.76 43 2.77 39 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.082 0.083 0.156- 24 2.75 44 2.76 23 2.76 32 2.77 39 2.77 47 2.77 48 2.77 45 2.77
35 2.78 57 2.80 63 2.80 59 2.80
47 0.082 0.833 0.156- 32 2.75 28 2.75 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 29 2.76 30 2.77 32 2.77 44 2.77 40 2.77 46 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.75 60 2.76 43 2.76 52 2.77 62 2.77
50 2.79 53 2.80 51 2.80
50 0.417 0.163 0.235- 56 2.76 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 51 2.80
33 2.80
51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 35 2.80 49 2.80
53 2.81 33 2.84 34 2.84
52 0.666 0.165 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.166 0.667 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 55 2.80 49 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80
47 2.81
55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 36 2.79 58 2.79 40 2.79 34 2.80
53 2.80
56 0.666 0.915 0.235- 55 2.75 50 2.76 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 37 2.81
40 2.81
57 0.166 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.80
58 0.914 0.415 0.236- 60 2.75 64 2.76 59 2.77 51 2.78 35 2.79 55 2.79 44 2.80 57 2.80
36 2.80
59 0.916 0.165 0.236- 54 2.76 58 2.77 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.80
42 2.81
61 0.416 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80
45 2.80
62 0.416 0.665 0.236- 64 2.76 61 2.76 53 2.77 63 2.77 60 2.77 49 2.77 41 2.80 45 2.81
43 2.82
63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.498 0.359 0.323- 69 0.99 66 1.57 67 2.41 49 2.73
66 0.411 0.521 0.315- 69 1.00 65 1.57 67 2.32 49 2.65
67 0.252 0.444 0.322- 70 1.01 68 1.58 66 2.32 65 2.41 51 2.71
68 0.088 0.540 0.320- 70 0.98 67 1.58 51 2.67
69 0.406 0.441 0.329- 65 0.99 66 1.00
70 0.163 0.443 0.316- 68 0.98 67 1.01
71 0.550 0.458 0.405-
72 0.297 0.586 0.421-
73 0.422 0.454 0.414-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665063570 0.665803760 0.999526660
0.415274990 0.915593940 0.999480720
0.415240160 0.665829920 0.999472860
0.165127370 0.915831810 0.999300320
0.915204450 0.415659350 0.999751050
0.915069670 0.165766980 0.999445230
0.665294840 0.415614310 0.999375560
0.165155950 0.165817220 0.999786880
0.914968580 0.915975980 0.999329420
0.915023900 0.665812690 0.999589140
0.665178650 0.915708530 0.999385930
0.165105040 0.665843790 0.999472300
0.665430200 0.165570550 0.999414660
0.415300440 0.415608950 0.999490530
0.415266450 0.165576980 0.999691160
0.165135860 0.415630610 0.999674820
0.748703820 0.748697780 0.078791000
0.748797000 0.499043970 0.078779260
0.498739110 0.748891820 0.078920580
0.999314420 0.498567670 0.079384690
0.498501160 0.998862810 0.078809460
0.248291130 0.249564660 0.079449380
0.248860740 0.999109450 0.078719180
0.999444560 0.249620410 0.079247400
0.498729950 0.499025740 0.078547740
0.248700660 0.749116800 0.078564230
0.248370850 0.498729350 0.078945980
0.998876710 0.748375810 0.078685900
0.749018190 0.248839270 0.078751270
0.748590690 0.999202960 0.078710640
0.497897380 0.249194540 0.078807500
0.998534370 0.999463510 0.078572020
0.330916570 0.332310510 0.156683070
0.082405200 0.581782180 0.156702390
0.083137810 0.332925350 0.157763700
0.832084750 0.581937640 0.156436250
0.582290750 0.082275160 0.156191630
0.582488850 0.832028640 0.156248040
0.332276210 0.081666020 0.156465110
0.832343960 0.832386130 0.155982350
0.582601170 0.581514970 0.156231560
0.582924620 0.331346450 0.155778680
0.332278660 0.582664040 0.155791100
0.832910870 0.331670190 0.156212210
0.331937590 0.832327330 0.156125140
0.082053810 0.082538030 0.156209600
0.081503100 0.832951630 0.155704910
0.832338340 0.082209700 0.156350430
0.417127350 0.414755010 0.233076940
0.417018380 0.163087830 0.235257310
0.164414010 0.415122170 0.237541440
0.666164990 0.164649940 0.235663380
0.165517070 0.667475550 0.234434250
0.915585200 0.915476880 0.235324960
0.913606580 0.666962880 0.235099570
0.665872750 0.914926350 0.235371490
0.166022380 0.163140620 0.235655830
0.913769330 0.415160520 0.235618210
0.915688010 0.164803020 0.235532580
0.666035620 0.414908550 0.235401270
0.416085700 0.914412630 0.235447130
0.416216950 0.665206330 0.235579540
0.165919290 0.915011840 0.235215920
0.665359320 0.665149830 0.235508610
0.498474200 0.358637850 0.322946540
0.411092430 0.520906240 0.315457000
0.251882770 0.443737040 0.321693740
0.088346410 0.539811820 0.319627430
0.405552560 0.440817490 0.328843260
0.162651670 0.442543200 0.315810960
0.550132680 0.458326710 0.405471240
0.297204910 0.586303980 0.421046480
0.421720520 0.454499230 0.414406620
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66506357 0.66580376 0.99952666
0.41527499 0.91559394 0.99948072
0.41524016 0.66582992 0.99947286
0.16512737 0.91583181 0.99930032
0.91520445 0.41565935 0.99975105
0.91506967 0.16576698 0.99944523
0.66529484 0.41561431 0.99937556
0.16515595 0.16581722 0.99978688
0.91496858 0.91597598 0.99932942
0.91502390 0.66581269 0.99958914
0.66517865 0.91570853 0.99938593
0.16510504 0.66584379 0.99947230
0.66543020 0.16557055 0.99941466
0.41530044 0.41560895 0.99949053
0.41526645 0.16557698 0.99969116
0.16513586 0.41563061 0.99967482
0.74870382 0.74869778 0.07879100
0.74879700 0.49904397 0.07877926
0.49873911 0.74889182 0.07892058
0.99931442 0.49856767 0.07938469
0.49850116 0.99886281 0.07880946
0.24829113 0.24956466 0.07944938
0.24886074 0.99910945 0.07871918
0.99944456 0.24962041 0.07924740
0.49872995 0.49902574 0.07854774
0.24870066 0.74911680 0.07856423
0.24837085 0.49872935 0.07894598
0.99887671 0.74837581 0.07868590
0.74901819 0.24883927 0.07875127
0.74859069 0.99920296 0.07871064
0.49789738 0.24919454 0.07880750
0.99853437 0.99946351 0.07857202
0.33091657 0.33231051 0.15668307
0.08240520 0.58178218 0.15670239
0.08313781 0.33292535 0.15776370
0.83208475 0.58193764 0.15643625
0.58229075 0.08227516 0.15619163
0.58248885 0.83202864 0.15624804
0.33227621 0.08166602 0.15646511
0.83234396 0.83238613 0.15598235
0.58260117 0.58151497 0.15623156
0.58292462 0.33134645 0.15577868
0.33227866 0.58266404 0.15579110
0.83291087 0.33167019 0.15621221
0.33193759 0.83232733 0.15612514
0.08205381 0.08253803 0.15620960
0.08150310 0.83295163 0.15570491
0.83233834 0.08220970 0.15635043
0.41712735 0.41475501 0.23307694
0.41701838 0.16308783 0.23525731
0.16441401 0.41512217 0.23754144
0.66616499 0.16464994 0.23566338
0.16551707 0.66747555 0.23443425
0.91558520 0.91547688 0.23532496
0.91360658 0.66696288 0.23509957
0.66587275 0.91492635 0.23537149
0.16602238 0.16314062 0.23565583
0.91376933 0.41516052 0.23561821
0.91568801 0.16480302 0.23553258
0.66603562 0.41490855 0.23540127
0.41608570 0.91441263 0.23544713
0.41621695 0.66520633 0.23557954
0.16591929 0.91501184 0.23521592
0.66535932 0.66514983 0.23550861
0.49847420 0.35863785 0.32294654
0.41109243 0.52090624 0.31545700
0.25188277 0.44373704 0.32169374
0.08834641 0.53981182 0.31962743
0.40555256 0.44081749 0.32884326
0.16265167 0.44254320 0.31581096
0.55013268 0.45832671 0.40547124
0.29720491 0.58630398 0.42104648
0.42172052 0.45449923 0.41440662
position of ions in cartesian coordinates (Angst):
11.06434293 6.39273939 29.03865869
9.67966130 8.79110903 29.03732402
8.29472083 6.39299057 29.03709567
6.90761832 8.79339295 29.03208297
12.45096681 3.99096860 29.04517776
11.06420670 1.59161778 29.03629295
9.67999433 3.99053615 29.03426887
2.75026692 1.59210016 29.04621871
15.22183189 8.79477720 29.03292839
13.83567757 6.39282513 29.04047389
12.45095337 8.79220927 29.03457015
5.52157470 6.39312374 29.03707940
8.29539001 1.58973175 29.03540482
6.90830175 3.99048468 29.03760903
5.52188521 1.58979349 29.04343781
4.13487218 3.99069265 29.04296310
12.45117284 7.18864938 2.28906846
11.06826255 4.79158911 2.28872739
9.68091480 7.19051247 2.29283308
13.84308374 4.78701590 2.30631659
11.06397832 9.59061816 2.28960477
4.13622806 2.39620430 2.30819599
8.29760722 9.59298628 2.28698192
12.46449994 2.39673959 2.30232798
8.29569316 4.79141407 2.28200118
6.91001072 7.19267262 2.28248025
5.51834387 4.78856827 2.29357101
15.22302979 7.18555798 2.28601506
9.68371765 2.38923944 2.28791421
13.83858148 9.59388412 2.28673381
6.90153581 2.39265058 2.28954783
16.61112637 9.59638580 2.28270657
5.51098551 3.19069163 4.55202085
4.13869854 5.58600309 4.55258214
2.76729555 3.19659504 4.58341575
12.45118239 5.58749574 4.54485013
6.91188743 0.78996799 4.53774333
11.07030457 7.98875371 4.53938218
4.13662454 0.78411931 4.54568858
13.84240487 7.99218617 4.53166324
9.68283988 5.58343746 4.53890339
8.29962929 3.18143518 4.52574614
6.91390910 5.59447030 4.52610697
11.07299644 3.18454358 4.53834123
8.29412362 7.99162160 4.53581163
1.36726780 0.79249194 4.53826540
5.52104229 7.99761584 4.52360294
9.68377714 0.78933947 4.54235685
6.92382274 3.98228555 6.77144691
5.52751021 1.56589382 6.83479191
4.12405059 3.98581085 6.90115139
8.29843319 1.58089248 6.84658922
5.53518841 6.40879114 6.81088003
15.22590156 8.78998507 6.83675731
13.82633990 6.40386872 6.83020918
12.45431281 8.78469914 6.83810911
2.74503534 1.56640069 6.84636988
12.43229054 3.98617906 6.84527693
11.06571851 1.58236228 6.84278917
9.68429493 3.98375977 6.83897430
9.68210103 8.77976664 6.84030664
8.30209356 6.38700314 6.84415347
6.91185279 8.78551997 6.83358943
11.06399685 6.38646066 6.84209278
7.51462445 3.44347456 9.38237540
7.44535821 5.00150050 9.16478621
5.25243307 4.26055758 9.34597854
3.97190755 5.18302312 9.28594726
6.93997025 4.23252541 9.55368933
4.25651881 4.24909488 9.17506961
8.63997704 4.40064083 11.77991685
6.54522777 5.62941932 12.23241512
7.19506685 4.36389114 12.03951118
--------------------------------------------------------------------------------------------------------
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 4718 (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) : 0.4213745E+04 (-0.2538025E+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 261,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14402.896445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009966 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64223601
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -400181.54104973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.31452534
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00177083
eigenvalues EBANDS = 2460.70172992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4213.74532653 eV
energy without entropy = 4213.74355570 energy(sigma->0) = 4213.74473625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4319710E+04 (-0.3925411E+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 261,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14402.896445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009966 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64223601
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -400181.54104973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.31452534
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00136911
eigenvalues EBANDS = -1859.00797145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.96477657 eV
energy without entropy = -105.96614567 energy(sigma->0) = -105.96523293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3214628E+03 (-0.3006018E+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 261,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14402.896445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009966 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64223601
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -400181.54104973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.31452534
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01402891
eigenvalues EBANDS = -2180.48343747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.42758279 eV
energy without entropy = -427.44161169 energy(sigma->0) = -427.43225909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8436048E+01 (-0.8338104E+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 261,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14402.896445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009966 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64223601
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -400181.54104973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.31452534
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01422666
eigenvalues EBANDS = -2188.91968313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.86363069 eV
energy without entropy = -435.87785736 energy(sigma->0) = -435.86837291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2812067E+00 (-0.2804461E+00)
number of electron 674.0000008 magnetization 69.8752791
augmentation part 188.3478017 magnetization 53.6325177
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.000186 electrons x Angstroem
Tr[quadrupol] -14402.896445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.009966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99551E+01 rms(broyden)= 0.99547E+01
rms(prec ) = 0.10030E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64223601
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -400181.54104973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.31452534
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01434366
eigenvalues EBANDS = -2189.20100686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.14483742 eV
energy without entropy = -436.15918108 energy(sigma->0) = -436.14961864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.4863324E+02 (-0.1095739E+02)
number of electron 674.0000009 magnetization 66.9935305
augmentation part 199.4435775 magnetization 50.3943755
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.733391 electrons x Angstroem
Tr[quadrupol] -14389.263064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015735 eV
added-field ion interaction 30.587569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71398E+01 rms(broyden)= 0.71391E+01
rms(prec ) = 0.75686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9298
0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.22403636
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399318.22549701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06579914
PAW double counting = 52072.37463360 -50364.26147192
entropy T*S EENTRO = 0.01726417
eigenvalues EBANDS = -2949.48055334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.51159855 eV
energy without entropy = -387.52886272 energy(sigma->0) = -387.51735327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.3306312E+03 (-0.3493003E+02)
number of electron 674.0000008 magnetization 65.3459773
augmentation part 183.3364372 magnetization 46.9405481
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -5.795243 electrons x Angstroem
Tr[quadrupol] -14406.761150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.982544 eV
added-field ion interaction -207.120723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13641E+02 rms(broyden)= 0.13641E+02
rms(prec ) = 0.18093E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6456
1.1123 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1145.54893556
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -400245.46029400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.51873372
PAW double counting = 56193.74074748 -54520.24554922
entropy T*S EENTRO = -0.01079531
eigenvalues EBANDS = -2071.00879214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -718.14282345 eV
energy without entropy = -718.13202814 energy(sigma->0) = -718.13922501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.2122712E+03 (-0.1155771E+02)
number of electron 674.0000009 magnetization 62.5829376
augmentation part 196.5725874 magnetization 49.7693000
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.055432 electrons x Angstroem
Tr[quadrupol] -14407.992329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.273120 eV
added-field ion interaction 109.200480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90894E+01 rms(broyden)= 0.90891E+01
rms(prec ) = 0.10596E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
1.4650 0.3608 0.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1462.57956176
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399904.21781736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.93986044
PAW double counting = 58220.12894157 -56571.79937977
entropy T*S EENTRO = -0.02006710
eigenvalues EBANDS = -2492.25686601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -505.87157604 eV
energy without entropy = -505.85150894 energy(sigma->0) = -505.86488700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) : 0.1108834E+03 (-0.6894382E+01)
number of electron 674.0000009 magnetization 60.3842960
augmentation part 201.9422024 magnetization 47.6692171
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.548926 electrons x Angstroem
Tr[quadrupol] -14384.204834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008815 eV
added-field ion interaction 22.894077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48241E+01 rms(broyden)= 0.48240E+01
rms(prec ) = 0.59560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7188
1.7724 0.5700 0.4075 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.53746427
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399249.76310499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.89779987
PAW double counting = 60946.25450994 -59327.56094351
entropy T*S EENTRO = 0.00722951
eigenvalues EBANDS = -2924.13536617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.98822063 eV
energy without entropy = -394.99545015 energy(sigma->0) = -394.99063047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3758926E+01 (-0.4283544E+01)
number of electron 674.0000009 magnetization 58.7663214
augmentation part 200.5162835 magnetization 44.0495248
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.606865 electrons x Angstroem
Tr[quadrupol] -14397.964606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.075538 eV
added-field ion interaction -67.017585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48746E+01 rms(broyden)= 0.48740E+01
rms(prec ) = 0.67476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
1.9471 0.6894 0.1298 0.3425 0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.55907895
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399656.25124485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.68341574
PAW double counting = 61434.87912445 -59809.65753269
entropy T*S EENTRO = -0.02612750
eigenvalues EBANDS = -2438.70805103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.74714648 eV
energy without entropy = -398.72101898 energy(sigma->0) = -398.73843732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10244
total energy-change (2. order) : 0.7287524E+01 (-0.2343494E+01)
number of electron 674.0000009 magnetization 56.9305538
augmentation part 199.8245447 magnetization 41.0872352
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.199825 electrons x Angstroem
Tr[quadrupol] -14411.181698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001168 eV
added-field ion interaction 8.334122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47648E+01 rms(broyden)= 0.47646E+01
rms(prec ) = 0.63184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6859
2.2460 0.7602 0.3953 0.3953 0.1349 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.98515645
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399907.64288281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29277084
PAW double counting = 61913.31006112 -60289.23991086
entropy T*S EENTRO = 0.00170322
eigenvalues EBANDS = -2256.94071138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.45962297 eV
energy without entropy = -391.46132620 energy(sigma->0) = -391.46019072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9957
total energy-change (2. order) : 0.1447433E+02 (-0.8183716E+00)
number of electron 674.0000009 magnetization 56.0902297
augmentation part 200.6153676 magnetization 41.2426053
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.856664 electrons x Angstroem
Tr[quadrupol] -14402.518596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021470 eV
added-field ion interaction 38.284926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28367E+01 rms(broyden)= 0.28360E+01
rms(prec ) = 0.35051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
2.0413 0.6976 0.6976 0.3347 0.3347 0.1327 0.2169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.91565877
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399720.67734331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.04401337
PAW double counting = 62697.20648795 -61082.75909307
entropy T*S EENTRO = -0.00313579
eigenvalues EBANDS = -2447.48607108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.98529271 eV
energy without entropy = -376.98215692 energy(sigma->0) = -376.98424744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10039
total energy-change (2. order) : 0.1545996E+01 (-0.2504175E+00)
number of electron 674.0000009 magnetization 55.4767744
augmentation part 200.9271569 magnetization 39.6013804
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.862459 electrons x Angstroem
Tr[quadrupol] -14399.497077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021761 eV
added-field ion interaction 28.250834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23376E+01 rms(broyden)= 0.23376E+01
rms(prec ) = 0.30142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5856
2.0404 0.6232 0.6232 0.3687 0.3687 0.3386 0.1336 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.88127460
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399659.88335795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.27860811
PAW double counting = 62215.36520181 -60596.32781094
entropy T*S EENTRO = -0.00480551
eigenvalues EBANDS = -2501.52259680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.43929623 eV
energy without entropy = -375.43449072 energy(sigma->0) = -375.43769439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10133
total energy-change (2. order) : 0.6553125E+00 (-0.1154291E+00)
number of electron 674.0000009 magnetization 54.2783139
augmentation part 200.9511122 magnetization 38.5466524
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.811112 electrons x Angstroem
Tr[quadrupol] -14397.828818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019247 eV
added-field ion interaction 31.409044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15619E+01 rms(broyden)= 0.15618E+01
rms(prec ) = 0.18763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5801
2.0763 0.6557 0.6557 0.5735 0.3537 0.3537 0.1332 0.2094 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.04199862
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399618.84177137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.51910682
PAW double counting = 62175.46987829 -60555.90835438
entropy T*S EENTRO = -0.01568761
eigenvalues EBANDS = -2543.82334453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.78398371 eV
energy without entropy = -374.76829610 energy(sigma->0) = -374.77875451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10447
total energy-change (2. order) :-0.2745325E+01 (-0.1033435E+00)
number of electron 674.0000009 magnetization 52.2158033
augmentation part 201.0154120 magnetization 36.2733285
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.768889 electrons x Angstroem
Tr[quadrupol] -14393.959524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017296 eV
added-field ion interaction 22.891751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11372E+01 rms(broyden)= 0.11371E+01
rms(prec ) = 0.12125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6086
2.0502 0.7844 0.7844 0.6217 0.6217 0.3431 0.3431 0.1332 0.1940 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.52665741
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399558.28619956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.46369057
PAW double counting = 62272.31053826 -60653.84965466
entropy T*S EENTRO = -0.00761394
eigenvalues EBANDS = -2594.46091755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.52930902 eV
energy without entropy = -377.52169507 energy(sigma->0) = -377.52677103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.6472870E+01 (-0.1381967E+00)
number of electron 674.0000009 magnetization 50.0173079
augmentation part 200.9129441 magnetization 35.1044315
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.779378 electrons x Angstroem
Tr[quadrupol] -14392.816742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017771 eV
added-field ion interaction 20.878671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16251E+01 rms(broyden)= 0.16250E+01
rms(prec ) = 0.20008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6229
1.7585 1.0509 1.0509 0.7242 0.7242 0.3358 0.3358 0.3370 0.1333 0.2140
0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.51310295
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399553.85900432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.21678041
PAW double counting = 62248.64040924 -60629.60308963
entropy T*S EENTRO = -0.01955750
eigenvalues EBANDS = -2600.66501014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.00217852 eV
energy without entropy = -383.98262103 energy(sigma->0) = -383.99565936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10846
total energy-change (2. order) :-0.3012598E+01 (-0.1206161E+00)
number of electron 674.0000009 magnetization 48.0646157
augmentation part 200.5681687 magnetization 32.7026667
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.628202 electrons x Angstroem
Tr[quadrupol] -14394.551671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011545 eV
added-field ion interaction 14.954504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13817E+01 rms(broyden)= 0.13817E+01
rms(prec ) = 0.17810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6472
1.7239 1.7239 0.7152 0.7152 0.8467 0.5978 0.3392 0.3392 0.1332 0.2440
0.2016 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.59516094
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399613.92459157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79209132
PAW double counting = 62090.90666940 -60469.15168000
entropy T*S EENTRO = -0.01265307
eigenvalues EBANDS = -2538.99396356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.01477607 eV
energy without entropy = -387.00212301 energy(sigma->0) = -387.01055838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10732
total energy-change (2. order) :-0.2750235E+01 (-0.8920585E-01)
number of electron 674.0000009 magnetization 44.7976873
augmentation part 200.3390728 magnetization 29.6791439
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.555592 electrons x Angstroem
Tr[quadrupol] -14396.307726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009031 eV
added-field ion interaction 13.226000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10584E+01 rms(broyden)= 0.10584E+01
rms(prec ) = 0.13558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
1.9902 1.9902 0.9723 0.7034 0.7034 0.7006 0.3443 0.3443 0.3305 0.1332
0.2282 0.2050 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.86917211
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399661.52238820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.68144122
PAW double counting = 62076.20774004 -60453.63759569
entropy T*S EENTRO = -0.01588977
eigenvalues EBANDS = -2491.12168135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.76501119 eV
energy without entropy = -389.74912142 energy(sigma->0) = -389.75971460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11416
total energy-change (2. order) :-0.4760768E+01 (-0.1407266E+00)
number of electron 674.0000009 magnetization 42.2261249
augmentation part 200.2360437 magnetization 28.1578057
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.534257 electrons x Angstroem
Tr[quadrupol] -14398.024637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008350 eV
added-field ion interaction 14.312153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71365E+00 rms(broyden)= 0.71362E+00
rms(prec ) = 0.84625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6889
2.1110 2.1110 1.0118 0.7237 0.7237 0.7243 0.4743 0.3456 0.3456 0.3279
0.1332 0.2249 0.2045 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.95600497
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399695.35984117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.06030732
PAW double counting = 62113.04626131 -60490.82422651
entropy T*S EENTRO = -0.01391172
eigenvalues EBANDS = -2459.16456434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.52577968 eV
energy without entropy = -394.51186797 energy(sigma->0) = -394.52114244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10945
total energy-change (2. order) :-0.2920311E+01 (-0.6905107E-01)
number of electron 674.0000009 magnetization 39.1821167
augmentation part 200.3351880 magnetization 26.1187279
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.598933 electrons x Angstroem
Tr[quadrupol] -14398.692299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010495 eV
added-field ion interaction 28.553731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61159E+00 rms(broyden)= 0.61157E+00
rms(prec ) = 0.67616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
2.1709 2.1709 0.9249 0.9249 0.7607 0.7607 0.4557 0.4557 0.3412 0.3412
0.3022 0.1332 0.2246 0.2039 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.19543885
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399688.11979977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.83946968
PAW double counting = 62115.19835485 -60493.65383652
entropy T*S EENTRO = -0.02008039
eigenvalues EBANDS = -2480.65982813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.44609099 eV
energy without entropy = -397.42601059 energy(sigma->0) = -397.43939752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11476
total energy-change (2. order) :-0.2704430E+01 (-0.8640040E-01)
number of electron 674.0000009 magnetization 36.2893394
augmentation part 200.4450011 magnetization 24.4403864
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.612049 electrons x Angstroem
Tr[quadrupol] -14398.834230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010959 eV
added-field ion interaction 31.005161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59843E+00 rms(broyden)= 0.59842E+00
rms(prec ) = 0.65665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
2.3796 2.1825 0.9919 0.9919 0.7910 0.7910 0.6110 0.6110 0.3427 0.3427
0.3469 0.1332 0.2587 0.2248 0.2040 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.64640389
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399676.81392391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.00311327
PAW double counting = 62081.03596124 -60459.84641503
entropy T*S EENTRO = -0.02072843
eigenvalues EBANDS = -2494.92912233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.15052084 eV
energy without entropy = -400.12979241 energy(sigma->0) = -400.14361136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) :-0.2511217E+01 (-0.7798866E-01)
number of electron 674.0000009 magnetization 31.4158869
augmentation part 200.4066889 magnetization 20.6914493
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.581751 electrons x Angstroem
Tr[quadrupol] -14398.968539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009901 eV
added-field ion interaction 25.998852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62239E+00 rms(broyden)= 0.62239E+00
rms(prec ) = 0.69925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7809
3.2850 2.1852 1.2922 1.2922 0.7347 0.7347 0.7082 0.7082 0.3434 0.3434
0.4065 0.1332 0.2917 0.2289 0.1829 0.2022 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.64115304
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399678.27592814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.30377858
PAW double counting = 62033.13369418 -60411.78547437
entropy T*S EENTRO = -0.01509574
eigenvalues EBANDS = -2489.43805541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.66173742 eV
energy without entropy = -402.64664168 energy(sigma->0) = -402.65670551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12528
total energy-change (2. order) :-0.3748197E+01 (-0.1675114E+00)
number of electron 674.0000009 magnetization 27.3390591
augmentation part 200.2489714 magnetization 18.3043487
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.448782 electrons x Angstroem
Tr[quadrupol] -14399.959722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005892 eV
added-field ion interaction 20.056387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71662E+00 rms(broyden)= 0.71661E+00
rms(prec ) = 0.87623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8704
4.8914 2.2151 1.4123 1.4123 0.7367 0.7367 0.7147 0.7147 0.5592 0.3433
0.3433 0.3468 0.1332 0.3004 0.2239 0.1832 0.2046 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.70269673
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399695.88305677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.76563555
PAW double counting = 61925.92495177 -60303.84156083
entropy T*S EENTRO = -0.01916206
eigenvalues EBANDS = -2467.83362946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.40993463 eV
energy without entropy = -406.39077256 energy(sigma->0) = -406.40354727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12203
total energy-change (2. order) :-0.2264958E+01 (-0.1029612E+00)
number of electron 674.0000009 magnetization 22.8121420
augmentation part 200.0981350 magnetization 15.7713401
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.295817 electrons x Angstroem
Tr[quadrupol] -14401.717702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002560 eV
added-field ion interaction 11.455054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76283E+00 rms(broyden)= 0.76282E+00
rms(prec ) = 0.92271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9065
5.8629 2.3227 1.4899 1.4899 0.7462 0.7462 0.7364 0.7364 0.5892 0.3432
0.3432 0.3463 0.3185 0.1332 0.2246 0.2246 0.2027 0.1821 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.10469671
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399726.96365523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.13780713
PAW double counting = 61845.76636287 -60223.34010886
entropy T*S EENTRO = -0.02433718
eigenvalues EBANDS = -2429.12984886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.67489296 eV
energy without entropy = -408.65055578 energy(sigma->0) = -408.66678057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12037
total energy-change (2. order) :-0.1963631E+01 (-0.8605811E-01)
number of electron 674.0000009 magnetization 22.8150759
augmentation part 199.9916719 magnetization 17.8579038
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.073212 electrons x Angstroem
Tr[quadrupol] -14404.364403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction 2.179690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68646E+00 rms(broyden)= 0.68645E+00
rms(prec ) = 0.81352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8614
5.8496 2.3187 1.4875 1.4875 0.7461 0.7461 0.7350 0.7350 0.5927 0.3432
0.3432 0.3486 0.3175 0.1332 0.2257 0.2257 0.2029 0.1825 0.1857 0.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83173599
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399767.30289408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47122783
PAW double counting = 61742.76798800 -60119.91570000
entropy T*S EENTRO = -0.01937234
eigenvalues EBANDS = -2380.24570017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.63852431 eV
energy without entropy = -410.61915198 energy(sigma->0) = -410.63206687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10702
total energy-change (2. order) :-0.4589939E-01 (-0.2400396E-02)
number of electron 674.0000009 magnetization 22.9126191
augmentation part 199.9874172 magnetization 17.9621815
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.106465 electrons x Angstroem
Tr[quadrupol] -14404.615240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction 7.934492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66398E+00 rms(broyden)= 0.66398E+00
rms(prec ) = 0.77824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8211
5.8375 2.3239 1.4858 1.4858 0.7461 0.7461 0.7359 0.7359 0.5958 0.3432
0.3432 0.3501 0.3155 0.1332 0.2239 0.2239 0.2028 0.1845 0.1819 0.0260
0.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.58636305
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399767.27362001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.39730351
PAW double counting = 61742.86241313 -60120.02313261
entropy T*S EENTRO = -0.02058721
eigenvalues EBANDS = -2385.98735400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68442370 eV
energy without entropy = -410.66383649 energy(sigma->0) = -410.67756130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10820
total energy-change (2. order) :-0.3157204E-01 (-0.6826868E-03)
number of electron 674.0000009 magnetization 22.2327786
augmentation part 199.9774896 magnetization 17.2345586
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.149328 electrons x Angstroem
Tr[quadrupol] -14404.838946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction 14.247771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61005E+00 rms(broyden)= 0.61005E+00
rms(prec ) = 0.69142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8176
6.0218 2.3583 1.4880 1.4880 0.7491 0.7491 0.7235 0.7235 0.6096 0.3430
0.3430 0.2671 0.2671 0.3292 0.3292 0.1332 0.2290 0.2290 0.2019 0.1829
0.1913 0.0301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.89932054
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399768.56175538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.32010816
PAW double counting = 61752.61721787 -60129.78101602
entropy T*S EENTRO = -0.02338712
eigenvalues EBANDS = -2390.96067425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71599574 eV
energy without entropy = -410.69260863 energy(sigma->0) = -410.70820004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.4933222E+00 (-0.1186178E-02)
number of electron 674.0000009 magnetization 22.0639003
augmentation part 199.9906080 magnetization 17.4122597
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.141397 electrons x Angstroem
Tr[quadrupol] -14404.987312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000585 eV
added-field ion interaction 15.178536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65227E+00 rms(broyden)= 0.65227E+00
rms(prec ) = 0.74733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7843
6.0164 2.3557 1.4872 1.4872 0.7492 0.7492 0.7231 0.7231 0.6106 0.3430
0.3430 0.2615 0.2615 0.3293 0.3293 0.1332 0.2301 0.2301 0.2019 0.1829
0.1920 0.0686 0.0306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.83015306
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399768.63460922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.84302430
PAW double counting = 61720.70407853 -60097.86755137
entropy T*S EENTRO = -0.01979551
eigenvalues EBANDS = -2391.83880814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20931791 eV
energy without entropy = -411.18952239 energy(sigma->0) = -411.20271940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) : 0.1320401E-01 (-0.3334585E-03)
number of electron 674.0000009 magnetization 21.3933761
augmentation part 199.9950933 magnetization 16.8028783
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.069427 electrons x Angstroem
Tr[quadrupol] -14404.711468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction 4.759896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70331E+00 rms(broyden)= 0.70331E+00
rms(prec ) = 0.83224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8137
6.0948 2.3621 1.4963 1.4963 0.7641 0.7641 0.7386 0.7386 0.7190 0.7190
0.6229 0.3433 0.3433 0.3637 0.3061 0.1332 0.2376 0.2376 0.2216 0.2216
0.2020 0.1829 0.1904 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41195733
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399768.87499345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.91930141
PAW double counting = 61713.50100862 -60090.66750293
entropy T*S EENTRO = -0.01711190
eigenvalues EBANDS = -2381.24296343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.19611390 eV
energy without entropy = -411.17900200 energy(sigma->0) = -411.19040993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12237
total energy-change (2. order) : 0.1740346E+00 (-0.1222240E-02)
number of electron 674.0000009 magnetization 21.7519104
augmentation part 199.9905305 magnetization 17.5635100
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.045096 electrons x Angstroem
Tr[quadrupol] -14405.089644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 2.284452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70883E+00 rms(broyden)= 0.70883E+00
rms(prec ) = 0.82509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
6.0914 2.3657 1.4971 1.4971 0.8338 0.8338 0.7380 0.7380 0.7198 0.7198
0.6226 0.3433 0.3433 0.3630 0.3076 0.1332 0.2385 0.2385 0.2244 0.2244
0.2020 0.1829 0.1912 0.0303 0.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93659524
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399772.90707930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.04632510
PAW double counting = 61680.16725282 -60057.38035136
entropy T*S EENTRO = -0.01411965
eigenvalues EBANDS = -2374.64489258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.02207927 eV
energy without entropy = -411.00795963 energy(sigma->0) = -411.01737272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) : 0.1064757E+00 (-0.2814001E-03)
number of electron 674.0000009 magnetization 22.8437221
augmentation part 199.9899318 magnetization 18.4409638
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.048675 electrons x Angstroem
Tr[quadrupol] -14404.816022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 2.030076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69224E+00 rms(broyden)= 0.69224E+00
rms(prec ) = 0.80554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7805
6.1029 2.3541 1.4963 1.4963 0.6102 0.7349 0.7349 0.7355 0.7355 0.7146
0.7146 0.6289 0.3433 0.3433 0.3622 0.3094 0.2594 0.2594 0.1332 0.2295
0.2295 0.2021 0.1830 0.1927 0.1566 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.68220905
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399772.11329823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.16768066
PAW double counting = 61703.08319587 -60080.27959480
entropy T*S EENTRO = -0.01631725
eigenvalues EBANDS = -2375.21366933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91560359 eV
energy without entropy = -410.89928633 energy(sigma->0) = -410.91016450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14450
total energy-change (2. order) : 0.1899578E+00 (-0.3333653E-02)
number of electron 674.0000009 magnetization 23.1250787
augmentation part 199.9710992 magnetization 18.1126747
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.108425 electrons x Angstroem
Tr[quadrupol] -14404.646959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction 3.875101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56060E+00 rms(broyden)= 0.56059E+00
rms(prec ) = 0.60238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
6.1128 2.3381 2.0206 1.5053 1.5053 0.9023 0.9023 0.7192 0.7192 0.7141
0.7141 0.6230 0.3437 0.3437 0.3120 0.3120 0.3354 0.3354 0.1332 0.2336
0.2336 0.2026 0.1832 0.1944 0.1944 0.1751 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52695957
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399773.62096660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30343971
PAW double counting = 61771.93804222 -60149.07738647
entropy T*S EENTRO = -0.02598203
eigenvalues EBANDS = -2375.54394264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72564579 eV
energy without entropy = -410.69966376 energy(sigma->0) = -410.71698512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11549
total energy-change (2. order) :-0.5768536E+00 (-0.4548667E-03)
number of electron 674.0000009 magnetization 26.7558623
augmentation part 199.9621020 magnetization 21.5745431
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.121109 electrons x Angstroem
Tr[quadrupol] -14404.697457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction 3.244373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52322E+00 rms(broyden)= 0.52322E+00
rms(prec ) = 0.54334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9860
6.4424 6.2412 2.2412 1.5255 1.5255 1.0255 1.0255 0.7302 0.7302 0.7159
0.7159 0.6586 0.4183 0.4183 0.3428 0.3428 0.3651 0.1332 0.2950 0.2582
0.2582 0.2303 0.2020 0.2020 0.1830 0.1884 0.1633 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.89614670
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399775.82815056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.72238888
PAW double counting = 61790.95410041 -60168.05770001
entropy T*S EENTRO = -0.02828040
eigenvalues EBANDS = -2372.73519490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30249942 eV
energy without entropy = -411.27421903 energy(sigma->0) = -411.29307262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17851
total energy-change (2. order) : 0.7017855E+00 (-0.4468820E-01)
number of electron 674.0000009 magnetization 26.0981710
augmentation part 199.9169553 magnetization 18.9436502
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.339305 electrons x Angstroem
Tr[quadrupol] -14404.698772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003368 eV
added-field ion interaction 5.040145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91246E+00 rms(broyden)= 0.91243E+00
rms(prec ) = 0.12092E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9505
6.4780 6.1198 2.2363 1.5213 1.5213 1.0254 1.0254 0.7300 0.7300 0.7056
0.7056 0.6724 0.4167 0.4167 0.3428 0.3428 0.3653 0.2943 0.2590 0.2590
0.1332 0.0654 0.0303 0.2303 0.2017 0.2017 0.1830 0.1881 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.68897879
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399795.42522403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35183032
PAW double counting = 62017.64220895 -60394.41659560
entropy T*S EENTRO = -0.02740049
eigenvalues EBANDS = -2356.18870236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60071397 eV
energy without entropy = -410.57331347 energy(sigma->0) = -410.59158047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13189
total energy-change (2. order) : 0.1492527E-01 (-0.1824713E-02)
number of electron 674.0000009 magnetization 23.3042069
augmentation part 199.9209136 magnetization 16.4329787
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.311605 electrons x Angstroem
Tr[quadrupol] -14404.783750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002841 eV
added-field ion interaction 4.628686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81946E+00 rms(broyden)= 0.81946E+00
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9166
6.7644 4.6735 2.2088 1.4938 1.4938 0.9703 1.0170 1.0170 0.7314 0.7314
0.7263 0.6841 0.6841 0.4279 0.4279 0.3429 0.3429 0.3789 0.0303 0.1332
0.2924 0.2641 0.2641 0.2403 0.2298 0.2012 0.1972 0.1831 0.1828 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.27804754
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399793.04576704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.17594813
PAW double counting = 61978.00867104 -60354.81048927
entropy T*S EENTRO = -0.02359556
eigenvalues EBANDS = -2357.94279398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58578869 eV
energy without entropy = -410.56219314 energy(sigma->0) = -410.57792351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17361
total energy-change (2. order) :-0.3973655E+00 (-0.2063925E-01)
number of electron 674.0000009 magnetization 19.8216787
augmentation part 199.9744639 magnetization 14.2916129
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.191690 electrons x Angstroem
Tr[quadrupol] -14404.668971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001075 eV
added-field ion interaction 2.847429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52239E+00 rms(broyden)= 0.52237E+00
rms(prec ) = 0.55072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9212
7.0727 3.0494 3.0494 2.2059 1.4710 1.4710 1.0396 1.0396 0.7336 0.7336
0.7310 0.7310 0.6420 0.4440 0.4440 0.3430 0.3430 0.3870 0.0303 0.2962
0.2748 0.2748 0.1332 0.2417 0.2295 0.2058 0.2035 0.2035 0.1830 0.1878
0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49855683
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399778.18037021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.22818892
PAW double counting = 61806.46029668 -60183.48706920
entropy T*S EENTRO = -0.02770898
eigenvalues EBANDS = -2370.24923865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98315417 eV
energy without entropy = -410.95544519 energy(sigma->0) = -410.97391784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17864
total energy-change (2. order) :-0.1212009E+01 (-0.3421790E-01)
number of electron 674.0000009 magnetization 10.7112493
augmentation part 200.0919127 magnetization 6.5101256
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.020469 electrons x Angstroem
Tr[quadrupol] -14404.292354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.365117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91537E+00 rms(broyden)= 0.91534E+00
rms(prec ) = 0.11358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
8.2133 4.2613 4.2613 2.2058 1.4251 1.4251 1.0788 1.0788 0.7357 0.7357
0.7455 0.7455 0.6137 0.4566 0.4566 0.3431 0.3431 0.3662 0.3501 0.3501
0.0303 0.3028 0.1332 0.2620 0.2620 0.2306 0.2012 0.2012 0.1830 0.1893
0.1760 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01730690
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399754.96804614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31057231
PAW double counting = 61581.95162600 -59959.21300146
entropy T*S EENTRO = -0.00911544
eigenvalues EBANDS = -2391.05869568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.19516306 eV
energy without entropy = -412.18604762 energy(sigma->0) = -412.19212458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.5034885E+01 (-0.2504784E+00)
number of electron 674.0000009 magnetization 9.7389057
augmentation part 200.5202139 magnetization 7.9838637
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.474213 electrons x Angstroem
Tr[quadrupol] -14403.156917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006579 eV
added-field ion interaction -5.629235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34846E+01 rms(broyden)= 0.34845E+01
rms(prec ) = 0.47727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0031
8.3900 4.4824 4.4824 2.1339 1.4350 1.4350 1.0135 1.0135 0.7330 0.7330
0.7066 0.7066 0.6625 0.4664 0.4664 0.3431 0.3431 0.3734 0.3734 0.3522
0.0303 0.3058 0.2589 0.2589 0.1332 0.2305 0.2030 0.2030 0.1830 0.1918
0.1760 0.1629 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.01638893
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399688.66588741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.75678913
PAW double counting = 61000.00380296 -59377.95964796
entropy T*S EENTRO = 0.00789469
eigenvalues EBANDS = -2460.16357874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23004795 eV
energy without entropy = -417.23794264 energy(sigma->0) = -417.23267951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17296
total energy-change (2. order) :-0.2381507E+01 (-0.1036665E-01)
number of electron 674.0000009 magnetization 9.5675930
augmentation part 200.4351429 magnetization 8.3256608
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.553392 electrons x Angstroem
Tr[quadrupol] -14403.488226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008959 eV
added-field ion interaction -1.615789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38087E+01 rms(broyden)= 0.38087E+01
rms(prec ) = 0.52429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9765
8.4104 4.4778 4.4778 2.1417 1.4279 1.4279 1.0191 1.0191 0.7332 0.7332
0.7101 0.7101 0.6626 0.4671 0.4671 0.3431 0.3431 0.3743 0.3743 0.3539
0.3056 0.0368 0.0303 0.2581 0.2581 0.1332 0.2305 0.2075 0.2029 0.1937
0.1830 0.1776 0.1634 0.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.02745441
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399681.04224621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.94719172
PAW double counting = 60953.29145026 -59331.46838319
entropy T*S EENTRO = 0.00014413
eigenvalues EBANDS = -2474.14135609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.61155452 eV
energy without entropy = -419.61169865 energy(sigma->0) = -419.61160257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13827
total energy-change (2. order) :-0.8442778E+00 (-0.2102909E-02)
number of electron 674.0000009 magnetization 9.8043854
augmentation part 200.4264030 magnetization 8.6737656
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.568276 electrons x Angstroem
Tr[quadrupol] -14403.134630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009448 eV
added-field ion interaction 1.731812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39157E+01 rms(broyden)= 0.39157E+01
rms(prec ) = 0.53967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
8.4366 4.4569 4.4569 2.1438 1.4261 1.4261 1.0163 1.0163 0.7328 0.7328
0.7145 0.7145 0.6575 0.4703 0.4703 0.1911 0.3430 0.3430 0.3715 0.3715
0.3583 0.0303 0.3050 0.2564 0.2564 0.1332 0.2303 0.1999 0.1999 0.2022
0.2022 0.1830 0.1899 0.1711 0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.37456631
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399677.27627507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.76392385
PAW double counting = 60913.51780459 -59291.32100908
entropy T*S EENTRO = -0.00706369
eigenvalues EBANDS = -2482.28196968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.45583231 eV
energy without entropy = -420.44876863 energy(sigma->0) = -420.45347775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12664
total energy-change (2. order) : 0.3695738E+00 (-0.1124867E-02)
number of electron 674.0000009 magnetization 10.3300322
augmentation part 200.4414184 magnetization 9.0155055
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.537310 electrons x Angstroem
Tr[quadrupol] -14403.004350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008446 eV
added-field ion interaction 3.240581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38498E+01 rms(broyden)= 0.38498E+01
rms(prec ) = 0.53014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
8.5470 4.3716 4.3716 2.1429 1.4272 1.4272 1.0115 1.0115 0.7311 0.7311
0.7198 0.7198 0.3927 0.6333 0.4644 0.4644 0.3722 0.3722 0.3432 0.3432
0.3501 0.3501 0.3542 0.0303 0.3059 0.2607 0.2607 0.1332 0.2303 0.2008
0.2008 0.1830 0.1885 0.1786 0.1631 0.1407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.88433770
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399677.72797193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.57864146
PAW double counting = 60921.18757176 -59298.75102432
entropy T*S EENTRO = -0.00637306
eigenvalues EBANDS = -2483.02563061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.08625854 eV
energy without entropy = -420.07988548 energy(sigma->0) = -420.08413419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15076
total energy-change (2. order) : 0.1314219E+01 (-0.3744358E-02)
number of electron 674.0000009 magnetization 11.1970198
augmentation part 200.4771508 magnetization 9.3845483
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.487987 electrons x Angstroem
Tr[quadrupol] -14403.209721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006967 eV
added-field ion interaction 0.031157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36573E+01 rms(broyden)= 0.36573E+01
rms(prec ) = 0.50227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9304
8.5367 4.1937 4.1937 2.1222 1.4155 1.4155 1.0089 1.0089 0.5641 0.7263
0.7263 0.7110 0.7110 0.5799 0.5799 0.6290 0.4324 0.4324 0.3431 0.3431
0.3607 0.3607 0.3505 0.0303 0.3056 0.2606 0.2606 0.1332 0.2302 0.2129
0.2014 0.1963 0.1830 0.1803 0.1803 0.1629 0.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67639244
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399679.21148158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.38556197
PAW double counting = 60948.73469498 -59325.85591385
entropy T*S EENTRO = -0.00246897
eigenvalues EBANDS = -2477.27301478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.77203935 eV
energy without entropy = -418.76957037 energy(sigma->0) = -418.77121635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16338
total energy-change (2. order) : 0.2237467E+01 (-0.7382680E-02)
number of electron 674.0000009 magnetization 11.7895536
augmentation part 200.5270859 magnetization 9.4647086
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.393100 electrons x Angstroem
Tr[quadrupol] -14403.374996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004521 eV
added-field ion interaction -1.147769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33150E+01 rms(broyden)= 0.33150E+01
rms(prec ) = 0.45258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
8.5287 4.0842 4.0842 2.1078 1.4106 1.4106 1.0008 1.0008 0.6531 0.7292
0.7292 0.6555 0.6555 0.7099 0.7099 0.6283 0.4370 0.4370 0.3431 0.3431
0.3639 0.3481 0.3481 0.0303 0.3031 0.2569 0.2569 0.1332 0.2302 0.2114
0.2114 0.2019 0.2019 0.1830 0.1902 0.1775 0.1627 0.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49991227
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399682.41677413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.16972352
PAW double counting = 60993.39156803 -59370.00737961
entropy T*S EENTRO = 0.01128896
eigenvalues EBANDS = -2470.95710194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53457245 eV
energy without entropy = -416.54586140 energy(sigma->0) = -416.53833543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15684
total energy-change (2. order) : 0.1587013E+01 (-0.5687067E-02)
number of electron 674.0000009 magnetization 10.7737739
augmentation part 200.5225300 magnetization 8.4679093
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.329758 electrons x Angstroem
Tr[quadrupol] -14403.540867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003181 eV
added-field ion interaction -0.962825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30202E+01 rms(broyden)= 0.30202E+01
rms(prec ) = 0.41021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9040
8.6082 4.0404 4.0404 2.1063 1.4199 1.4199 0.7583 0.9962 0.9962 0.7369
0.7369 0.7327 0.7327 0.7090 0.7090 0.6238 0.4461 0.4461 0.3430 0.3430
0.3608 0.3445 0.3445 0.3154 0.3154 0.0303 0.3057 0.2599 0.2599 0.1332
0.2303 0.2005 0.2005 0.1830 0.1869 0.1741 0.1662 0.1599 0.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68619649
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399686.81088927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.88526860
PAW double counting = 61034.29783453 -59410.52703736
entropy T*S EENTRO = 0.00726939
eigenvalues EBANDS = -2465.26039218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94755935 eV
energy without entropy = -414.95482874 energy(sigma->0) = -414.94998248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15237
total energy-change (2. order) :-0.1215064E+01 (-0.6112377E-02)
number of electron 674.0000009 magnetization 10.0082219
augmentation part 200.5459567 magnetization 7.5252788
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.385860 electrons x Angstroem
Tr[quadrupol] -14403.571160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004356 eV
added-field ion interaction -1.126629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31291E+01 rms(broyden)= 0.31291E+01
rms(prec ) = 0.42657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
10.1527 2.7149 2.7149 2.0023 1.7310 1.7310 1.3429 1.4456 1.4456 0.9782
0.9782 0.7374 0.7374 0.7832 0.7832 0.5943 0.5112 0.5112 0.4454 0.4454
0.4028 0.4028 0.3431 0.3431 0.0303 0.3029 0.3029 0.3061 0.2643 0.2643
0.2304 0.1332 0.1999 0.1999 0.1832 0.1828 0.1754 0.1754 0.1621 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52121733
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399681.25226120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.41088698
PAW double counting = 60997.55296566 -59373.31371098
entropy T*S EENTRO = 0.00970669
eigenvalues EBANDS = -2471.86561779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16262287 eV
energy without entropy = -416.17232956 energy(sigma->0) = -416.16585843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17465
total energy-change (2. order) : 0.7112178E+00 (-0.3316887E-01)
number of electron 674.0000009 magnetization 10.2894940
augmentation part 200.4899192 magnetization 7.5641600
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.405499 electrons x Angstroem
Tr[quadrupol] -14404.503769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004810 eV
added-field ion interaction -1.183971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27249E+01 rms(broyden)= 0.27249E+01
rms(prec ) = 0.37083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
10.8004 2.6087 2.6087 1.7100 1.7678 1.7678 1.9600 1.4349 1.4349 0.9775
0.9775 0.7379 0.7379 0.8023 0.8023 0.6409 0.5230 0.5230 0.4078 0.4078
0.4145 0.4145 0.3431 0.3431 0.0303 0.3499 0.3118 0.2751 0.2751 0.2678
0.1332 0.2419 0.2305 0.2001 0.2001 0.1830 0.1838 0.1742 0.1742 0.1621
0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46342110
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399693.19116514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.15096477
PAW double counting = 61034.31687667 -59408.73282337
entropy T*S EENTRO = 0.00418524
eigenvalues EBANDS = -2459.23705475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45140503 eV
energy without entropy = -415.45559028 energy(sigma->0) = -415.45280011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16971
total energy-change (2. order) : 0.1434988E+01 (-0.1419165E-01)
number of electron 674.0000009 magnetization 10.5363711
augmentation part 200.4080812 magnetization 7.1705822
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.360018 electrons x Angstroem
Tr[quadrupol] -14405.122519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003792 eV
added-field ion interaction -1.051175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22504E+01 rms(broyden)= 0.22504E+01
rms(prec ) = 0.30459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9410
11.1573 2.5733 2.5733 2.1277 1.9424 1.6523 1.6523 1.3887 1.3887 1.0050
1.0050 0.7384 0.7384 0.8099 0.8099 0.6641 0.5642 0.5642 0.4359 0.4359
0.4186 0.4186 0.3431 0.3431 0.3804 0.0303 0.3121 0.2916 0.2916 0.2622
0.2622 0.2304 0.1332 0.2000 0.2000 0.1830 0.1841 0.1737 0.1737 0.1626
0.1626 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59723524
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399706.58354520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74920322
PAW double counting = 61101.04327562 -59474.85145168
entropy T*S EENTRO = -0.01686125
eigenvalues EBANDS = -2444.72846363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01641722 eV
energy without entropy = -413.99955597 energy(sigma->0) = -414.01079680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16025
total energy-change (2. order) : 0.7510821E+00 (-0.6552584E-02)
number of electron 674.0000009 magnetization 10.8650880
augmentation part 200.3244626 magnetization 7.3649761
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.331139 electrons x Angstroem
Tr[quadrupol] -14405.798927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003208 eV
added-field ion interaction -2.942848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18564E+01 rms(broyden)= 0.18564E+01
rms(prec ) = 0.24781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
11.4411 2.5914 2.4966 2.4966 1.9473 1.5435 1.5435 1.3655 1.3655 0.9909
0.9909 0.8372 0.8372 0.7401 0.7401 0.6878 0.6301 0.6301 0.4639 0.4639
0.4264 0.4264 0.3431 0.3431 0.3591 0.0303 0.3247 0.2970 0.2970 0.2624
0.2624 0.2450 0.2303 0.1332 0.1998 0.1998 0.1830 0.1820 0.1763 0.1763
0.1622 0.1516 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.70614627
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399722.53404051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.40305579
PAW double counting = 61154.26791448 -59528.04784643
entropy T*S EENTRO = -0.01932179
eigenvalues EBANDS = -2425.81543335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26533508 eV
energy without entropy = -413.24601329 energy(sigma->0) = -413.25889448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16321
total energy-change (2. order) : 0.1750339E+00 (-0.7690625E-02)
number of electron 674.0000009 magnetization 11.0718623
augmentation part 200.2180316 magnetization 7.7919399
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.319920 electrons x Angstroem
Tr[quadrupol] -14406.423968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002994 eV
added-field ion interaction -4.752202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14589E+01 rms(broyden)= 0.14589E+01
rms(prec ) = 0.18893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
12.1378 3.4259 2.3229 2.3229 1.9836 1.4377 1.4377 1.4507 1.4507 0.9900
0.9900 1.0114 1.0114 0.7417 0.7417 0.7390 0.5696 0.5696 0.4900 0.4900
0.4328 0.4328 0.3431 0.3431 0.0303 0.3374 0.3374 0.3398 0.3150 0.2787
0.2736 0.2736 0.1332 0.2303 0.2325 0.2000 0.2000 0.1830 0.1835 0.1748
0.1748 0.1621 0.1372 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.89700578
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399741.35442471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.80764228
PAW double counting = 61213.79990930 -59587.75555343
entropy T*S EENTRO = -0.01650873
eigenvalues EBANDS = -2404.24256216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09030123 eV
energy without entropy = -413.07379250 energy(sigma->0) = -413.08479832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17570
total energy-change (2. order) :-0.3251861E+00 (-0.1759301E-01)
number of electron 674.0000009 magnetization 13.3716980
augmentation part 200.1181483 magnetization 10.4221596
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.317957 electrons x Angstroem
Tr[quadrupol] -14407.695952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002958 eV
added-field ion interaction -5.671698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11063E+01 rms(broyden)= 0.11063E+01
rms(prec ) = 0.13279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
11.3251 3.1210 1.9467 2.0054 2.0054 1.0740 1.1115 1.1115 1.1469 0.9204
0.9204 0.7113 0.7113 0.5077 0.5077 0.5988 0.5988 0.0053 0.5245 0.4742
0.4742 0.4100 0.4100 0.3642 0.3312 0.3017 0.2621 0.2621 0.2632 0.1362
0.1399 0.2324 0.1570 0.2215 0.2106 0.1759 0.1759 0.1863 0.1863 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.97754697
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399766.27651509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.87454023
PAW double counting = 61317.40909668 -59691.26115216
entropy T*S EENTRO = -0.01089165
eigenvalues EBANDS = -2377.90230273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41548729 eV
energy without entropy = -413.40459564 energy(sigma->0) = -413.41185674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16561
total energy-change (2. order) : 0.1090064E-01 (-0.1198379E-01)
number of electron 674.0000009 magnetization 13.1360346
augmentation part 200.2056539 magnetization 9.4935560
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.151128 electrons x Angstroem
Tr[quadrupol] -14406.119722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000668 eV
added-field ion interaction -2.695818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11079E+01 rms(broyden)= 0.11079E+01
rms(prec ) = 0.12826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
11.3519 2.6314 2.6314 1.9912 1.9912 0.7843 1.1346 1.1346 1.1469 0.8687
0.8687 0.7215 0.7215 0.1753 0.6250 0.6250 0.4872 0.4872 0.5182 0.4844
0.4844 0.4497 0.4497 0.0053 0.3775 0.3252 0.3037 0.2758 0.2758 0.2519
0.1361 0.1397 0.2309 0.2190 0.2099 0.1572 0.1731 0.1731 0.1838 0.1838
0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.95571586
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399733.28492034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81048574
PAW double counting = 61395.33160970 -59769.20469299
entropy T*S EENTRO = -0.00998950
eigenvalues EBANDS = -2413.77698557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40458665 eV
energy without entropy = -413.39459715 energy(sigma->0) = -413.40125682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12600
total energy-change (2. order) :-0.7577137E-01 (-0.1158561E-02)
number of electron 674.0000009 magnetization 13.7785761
augmentation part 200.2190015 magnetization 9.9631377
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.195189 electrons x Angstroem
Tr[quadrupol] -14406.072261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001115 eV
added-field ion interaction -4.064157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11684E+01 rms(broyden)= 0.11684E+01
rms(prec ) = 0.14135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9341
12.1378 2.6289 2.6289 1.8382 1.8382 1.1349 1.1349 1.4164 1.4164 1.0551
0.8720 0.8720 0.6810 0.6810 0.6257 0.6257 0.6164 0.6164 0.5050 0.5050
0.4890 0.4157 0.4157 0.0053 0.3819 0.3350 0.3040 0.2934 0.2447 0.2447
0.2643 0.1363 0.1396 0.2349 0.1580 0.2207 0.2108 0.1766 0.1766 0.1866
0.1866 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58693026
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399733.10707278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.87856624
PAW double counting = 61368.84929779 -59742.87802176
entropy T*S EENTRO = -0.01328597
eigenvalues EBANDS = -2412.57096226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48035802 eV
energy without entropy = -413.46707206 energy(sigma->0) = -413.47592937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16958
total energy-change (2. order) :-0.3361005E+00 (-0.1826827E-01)
number of electron 674.0000009 magnetization 15.0850794
augmentation part 200.1593415 magnetization 11.4559963
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.222114 electrons x Angstroem
Tr[quadrupol] -14406.852140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001443 eV
added-field ion interaction -4.624771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97298E+00 rms(broyden)= 0.97297E+00
rms(prec ) = 0.11689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9573
12.4708 3.0046 3.0046 1.4210 1.4210 1.6293 1.6293 1.5450 1.5450 1.0809
0.8518 0.8518 0.7050 0.7050 0.6827 0.6827 0.6123 0.6123 0.5039 0.5039
0.0054 0.4915 0.4168 0.4168 0.3803 0.3345 0.3088 0.3088 0.2507 0.2507
0.2778 0.1364 0.1396 0.2459 0.2357 0.2255 0.2104 0.1573 0.1868 0.1868
0.1771 0.1771 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.02598805
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399749.72464130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.21858275
PAW double counting = 61453.45477176 -59828.36573299
entropy T*S EENTRO = -0.01234956
eigenvalues EBANDS = -2394.18726770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81645854 eV
energy without entropy = -413.80410897 energy(sigma->0) = -413.81234201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16612
total energy-change (2. order) :-0.1546807E+00 (-0.1103444E-01)
number of electron 674.0000009 magnetization 15.9719559
augmentation part 200.1057586 magnetization 12.5721517
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.189835 electrons x Angstroem
Tr[quadrupol] -14407.383806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001054 eV
added-field ion interaction -3.952667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76551E+00 rms(broyden)= 0.76551E+00
rms(prec ) = 0.82832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9752
12.5388 3.6256 3.6256 1.5345 1.5345 1.4824 1.4824 1.5052 1.5052 1.1962
0.8577 0.8577 0.7677 0.7677 0.7238 0.7238 0.5895 0.5895 0.0055 0.4569
0.4569 0.4910 0.4776 0.4776 0.3783 0.3606 0.2644 0.2644 0.2877 0.2877
0.2966 0.1365 0.1396 0.2433 0.2433 0.2358 0.2213 0.1575 0.2097 0.1870
0.1870 0.1771 0.1771 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.69848142
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399759.13495655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60368030
PAW double counting = 61543.07161767 -59918.52833147
entropy T*S EENTRO = -0.01425570
eigenvalues EBANDS = -2384.44156533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97113921 eV
energy without entropy = -413.95688351 energy(sigma->0) = -413.96638731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15979
total energy-change (2. order) :-0.2142693E-01 (-0.9305058E-02)
number of electron 674.0000009 magnetization 14.8773701
augmentation part 200.1019107 magnetization 11.3660298
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.258176 electrons x Angstroem
Tr[quadrupol] -14407.355768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001950 eV
added-field ion interaction -6.145940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70978E+00 rms(broyden)= 0.70977E+00
rms(prec ) = 0.78879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8979
10.2150 3.7370 3.7370 1.4629 1.4629 1.2851 1.2851 0.8601 0.8601 0.7764
0.7764 0.6764 0.6764 0.7481 0.5907 0.5444 0.5444 0.4629 0.4629 0.0056
0.3075 0.3075 0.3713 0.3713 0.3200 0.2977 0.2904 0.1226 0.2649 0.1391
0.1448 0.2429 0.1709 0.1788 0.1788 0.1955 0.1955 0.2091 0.2091 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.50431226
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399756.83394171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36728842
PAW double counting = 61551.05972717 -59927.16861446
entropy T*S EENTRO = -0.01409899
eigenvalues EBANDS = -2383.68142929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99256614 eV
energy without entropy = -413.97846715 energy(sigma->0) = -413.98786647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17425
total energy-change (2. order) :-0.1161912E+01 (-0.2117015E-01)
number of electron 674.0000009 magnetization 15.8906252
augmentation part 200.1803235 magnetization 12.0749682
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.356861 electrons x Angstroem
Tr[quadrupol] -14406.416701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003726 eV
added-field ion interaction -8.495169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12144E+01 rms(broyden)= 0.12143E+01
rms(prec ) = 0.16246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9119
10.2055 3.9334 3.9334 1.7278 1.7278 1.1081 1.1081 1.1683 1.1683 0.7033
0.7033 0.7744 0.7744 0.7092 0.5868 0.5111 0.5111 0.3762 0.3762 0.4523
0.4523 0.0049 0.3732 0.3732 0.3246 0.1150 0.2934 0.2750 0.2750 0.2738
0.2249 0.2249 0.2299 0.1389 0.1472 0.2078 0.1627 0.1881 0.1881 0.1782
0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.15330785
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399735.77589213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10271284
PAW double counting = 61384.14295415 -59760.15287712
entropy T*S EENTRO = -0.00055275
eigenvalues EBANDS = -2403.39832145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15447816 eV
energy without entropy = -415.15392541 energy(sigma->0) = -415.15429391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15200
total energy-change (2. order) : 0.5862899E+00 (-0.5607520E-02)
number of electron 674.0000009 magnetization 15.3166326
augmentation part 200.1885658 magnetization 11.6968985
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.333421 electrons x Angstroem
Tr[quadrupol] -14406.665890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003252 eV
added-field ion interaction -6.942359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10286E+01 rms(broyden)= 0.10286E+01
rms(prec ) = 0.13278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9516
11.2774 4.1621 4.1621 1.7578 1.7578 1.2477 1.2477 1.0185 1.0185 0.9346
0.9346 0.7062 0.7062 0.7297 0.6659 0.5702 0.5702 0.0049 0.4523 0.4523
0.3070 0.3070 0.4413 0.4413 0.3716 0.3716 0.1160 0.2972 0.2972 0.2880
0.2633 0.2461 0.1390 0.1463 0.2152 0.2152 0.1641 0.1786 0.1786 0.1887
0.1887 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.70659144
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399733.17125347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09972529
PAW double counting = 61441.15321194 -59817.86673990
entropy T*S EENTRO = -0.00286965
eigenvalues EBANDS = -2406.26104433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56818823 eV
energy without entropy = -414.56531858 energy(sigma->0) = -414.56723168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15899
total energy-change (2. order) :-0.5018129E+00 (-0.7119876E-02)
number of electron 674.0000009 magnetization 14.7632883
augmentation part 200.2669682 magnetization 11.1390481
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.413566 electrons x Angstroem
Tr[quadrupol] -14406.562589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005004 eV
added-field ion interaction -8.611113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13104E+01 rms(broyden)= 0.13104E+01
rms(prec ) = 0.17568E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9762
12.1764 4.2222 4.2222 1.9025 1.9025 1.0408 1.0408 1.2506 1.2506 1.1040
0.7423 0.7423 0.8103 0.8103 0.6331 0.6331 0.5201 0.5201 0.0049 0.3451
0.3451 0.4969 0.4377 0.4377 0.3718 0.3718 0.1139 0.3187 0.2772 0.2772
0.2858 0.2858 0.1390 0.1446 0.1631 0.1784 0.1784 0.1872 0.1872 0.2149
0.2149 0.2438 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.03608582
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399721.07536002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93587919
PAW double counting = 61408.66174498 -59786.16956210
entropy T*S EENTRO = 0.00447807
eigenvalues EBANDS = -2416.23745751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07000112 eV
energy without entropy = -415.07447919 energy(sigma->0) = -415.07149381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14563
total energy-change (2. order) : 0.3672792E-01 (-0.2850845E-02)
number of electron 674.0000009 magnetization 14.8977323
augmentation part 200.2983648 magnetization 11.3772740
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.466246 electrons x Angstroem
Tr[quadrupol] -14406.760422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006360 eV
added-field ion interaction -8.316879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14230E+01 rms(broyden)= 0.14230E+01
rms(prec ) = 0.19309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9914
12.4716 4.4150 4.4150 1.9752 1.9752 1.3006 1.3006 1.1746 1.1746 1.0698
0.8339 0.8339 0.6585 0.6585 0.6721 0.6721 0.4863 0.4863 0.4896 0.4896
0.5176 0.0049 0.4399 0.4016 0.4016 0.3585 0.2859 0.2859 0.1146 0.3188
0.2989 0.2842 0.2842 0.1389 0.1449 0.2422 0.2286 0.2108 0.2108 0.1646
0.1794 0.1794 0.1866 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32896397
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399715.36718662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14071546
PAW double counting = 61392.87450345 -59770.72819410
entropy T*S EENTRO = 0.00816928
eigenvalues EBANDS = -2422.06443509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03327320 eV
energy without entropy = -415.04144248 energy(sigma->0) = -415.03599629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13154
total energy-change (2. order) : 0.1001426E+00 (-0.1566055E-02)
number of electron 674.0000009 magnetization 15.8406575
augmentation part 200.2822064 magnetization 12.4444726
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.451970 electrons x Angstroem
Tr[quadrupol] -14406.827960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005976 eV
added-field ion interaction -8.062222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13391E+01 rms(broyden)= 0.13391E+01
rms(prec ) = 0.17989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
5.5521 4.7470 4.7470 1.7369 1.2989 1.2989 1.4262 0.9204 0.9204 0.9824
0.7708 0.7708 0.7765 0.7765 0.5214 0.5214 0.4360 0.4360 0.4861 0.0051
0.4053 0.3436 0.3436 0.2862 0.2862 0.0993 0.3304 0.3070 0.3070 0.1393
0.1393 0.2557 0.2407 0.1647 0.1759 0.1759 0.1967 0.1967 0.2116 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.58400376
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399713.00369304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99121973
PAW double counting = 61404.16899703 -59781.93761493
entropy T*S EENTRO = 0.00536650
eigenvalues EBANDS = -2424.51560013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93313063 eV
energy without entropy = -414.93849713 energy(sigma->0) = -414.93491946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14360
total energy-change (2. order) :-0.8738711E-01 (-0.2461716E-02)
number of electron 674.0000009 magnetization 16.5155808
augmentation part 200.2207013 magnetization 13.1057033
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.407561 electrons x Angstroem
Tr[quadrupol] -14406.417452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004860 eV
added-field ion interaction -7.270054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12885E+01 rms(broyden)= 0.12885E+01
rms(prec ) = 0.17060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8594
5.8242 5.0062 5.0062 1.9932 1.2830 1.2830 1.0272 1.0272 1.1518 1.1518
0.7322 0.7322 0.7876 0.7876 0.5216 0.5216 0.0049 0.4858 0.4227 0.4227
0.4161 0.3575 0.3575 0.2960 0.2960 0.3140 0.3140 0.3102 0.1074 0.2753
0.2501 0.2321 0.1377 0.1396 0.1518 0.1799 0.1799 0.2059 0.1750 0.1825
0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.37728850
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399706.90547182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77457563
PAW double counting = 61424.85512608 -59802.23745773
entropy T*S EENTRO = 0.00115885
eigenvalues EBANDS = -2431.65992770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02051774 eV
energy without entropy = -415.02167659 energy(sigma->0) = -415.02090402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14695
total energy-change (2. order) : 0.4817396E-01 (-0.3180489E-02)
number of electron 674.0000009 magnetization 16.5162648
augmentation part 200.2026858 magnetization 13.2145222
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.386752 electrons x Angstroem
Tr[quadrupol] -14406.488065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004376 eV
added-field ion interaction -6.898869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11722E+01 rms(broyden)= 0.11722E+01
rms(prec ) = 0.14883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8581
5.8186 5.0452 5.0452 1.7907 1.7907 1.3586 1.3586 1.0085 1.0085 0.7552
0.7552 0.8634 0.8298 0.8298 0.5260 0.5260 0.5008 0.4258 0.4258 0.4552
0.4552 0.0057 0.4092 0.2630 0.2630 0.0487 0.3156 0.3156 0.3080 0.2954
0.2425 0.2425 0.2013 0.2013 0.1346 0.1393 0.1506 0.2051 0.1765 0.1765
0.1825 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.74895720
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399703.14729313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38565795
PAW double counting = 61463.26122298 -59840.79478806
entropy T*S EENTRO = -0.00510529
eigenvalues EBANDS = -2435.19518589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97234378 eV
energy without entropy = -414.96723850 energy(sigma->0) = -414.97064202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10488
total energy-change (2. order) : 0.1088561E+00 (-0.5837002E-04)
number of electron 674.0000009 magnetization 16.8267561
augmentation part 200.2027638 magnetization 13.5214205
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.386703 electrons x Angstroem
Tr[quadrupol] -14406.501389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004375 eV
added-field ion interaction -6.897990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11726E+01 rms(broyden)= 0.11726E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
5.8665 5.1676 5.1676 1.9588 1.3604 1.3604 1.4967 1.0035 1.0035 0.7535
0.7535 0.8720 0.8545 0.8545 0.5316 0.5316 0.4915 0.4266 0.4266 0.4534
0.4534 0.0256 0.0256 0.0050 0.3882 0.3388 0.3388 0.2561 0.2561 0.3086
0.2955 0.1326 0.1392 0.1465 0.2443 0.2404 0.1983 0.1983 0.1776 0.1776
0.1850 0.1850 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.74983783
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399703.15597130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49271830
PAW double counting = 61463.31498292 -59840.85160856
entropy T*S EENTRO = -0.00520629
eigenvalues EBANDS = -2435.18243104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86348770 eV
energy without entropy = -414.85828141 energy(sigma->0) = -414.86175227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) :-0.2611019E-01 (-0.2856159E-03)
number of electron 674.0000009 magnetization 16.8006501
augmentation part 200.1945958 magnetization 13.4190003
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.380902 electrons x Angstroem
Tr[quadrupol] -14406.390417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004245 eV
added-field ion interaction -6.794515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11675E+01 rms(broyden)= 0.11675E+01
rms(prec ) = 0.14754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8329
5.9052 5.2091 5.2091 1.3298 1.3298 1.7704 1.7704 1.0531 1.0531 0.7501
0.7501 0.8665 0.8665 0.7850 0.5252 0.5252 0.0396 0.0396 0.4464 0.4464
0.4302 0.4302 0.0052 0.4414 0.4084 0.2580 0.2580 0.3571 0.3022 0.3022
0.3022 0.1082 0.2825 0.1368 0.1394 0.2483 0.2390 0.2304 0.1583 0.1764
0.1764 0.1876 0.1991 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.85344292
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399701.30009516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44285100
PAW double counting = 61479.92196038 -59857.47499172
entropy T*S EENTRO = -0.00698204
eigenvalues EBANDS = -2437.09997372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88959789 eV
energy without entropy = -414.88261585 energy(sigma->0) = -414.88727054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10109
total energy-change (2. order) :-0.9274524E-02 (-0.1654413E-04)
number of electron 674.0000009 magnetization 16.6745067
augmentation part 200.1955858 magnetization 13.2915141
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.381535 electrons x Angstroem
Tr[quadrupol] -14406.386743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004259 eV
added-field ion interaction -6.805810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11705E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.14807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
3.1954 3.1954 2.6986 1.6064 1.6064 1.3537 1.3537 0.9832 0.9832 0.3777
0.7830 0.7830 0.7563 0.3831 0.3831 0.5708 0.5708 0.5097 0.4586 0.4586
0.0123 0.0048 0.4254 0.4254 0.3425 0.3425 0.2319 0.2319 0.3075 0.2834
0.1259 0.2481 0.2326 0.1387 0.1418 0.2076 0.2032 0.1762 0.1762 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.84213347
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399701.16233004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44204044
PAW double counting = 61478.46770844 -59856.01567512
entropy T*S EENTRO = -0.00683518
eigenvalues EBANDS = -2437.24010488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89887241 eV
energy without entropy = -414.89203723 energy(sigma->0) = -414.89659402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17087
total energy-change (2. order) :-0.2501953E+00 (-0.2340207E-02)
number of electron 674.0000009 magnetization 16.7933432
augmentation part 200.1969315 magnetization 13.4365892
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.406968 electrons x Angstroem
Tr[quadrupol] -14406.647046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004845 eV
added-field ion interaction -7.259479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11046E+01 rms(broyden)= 0.11046E+01
rms(prec ) = 0.13720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6836
3.1986 3.1986 2.8363 1.7706 1.7706 1.3961 1.2871 0.9810 0.9810 0.5050
0.5050 0.6649 0.6649 0.7549 0.3241 0.3241 0.5690 0.5690 0.5509 0.4451
0.4451 0.0037 0.0015 0.4221 0.4221 0.4165 0.1091 0.1091 0.3152 0.2923
0.2923 0.2802 0.2443 0.1376 0.1376 0.2066 0.2066 0.1536 0.1805 0.1805
0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.38787774
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399704.97760110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09644893
PAW double counting = 61468.12168729 -59845.36351342
entropy T*S EENTRO = -0.00827348
eigenvalues EBANDS = -2433.17988409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14906768 eV
energy without entropy = -415.14079420 energy(sigma->0) = -415.14630986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11455
total energy-change (2. order) : 0.3542525E-01 (-0.5732881E-04)
number of electron 674.0000009 magnetization 16.9208850
augmentation part 200.1963166 magnetization 13.5264855
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.409229 electrons x Angstroem
Tr[quadrupol] -14406.626499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004899 eV
added-field ion interaction -7.299806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11084E+01 rms(broyden)= 0.11084E+01
rms(prec ) = 0.13793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
3.3117 3.3117 2.6622 1.7881 1.7881 1.4589 1.3243 1.0604 1.0604 0.7032
0.7032 0.7667 0.6406 0.6406 0.6541 0.4443 0.4443 0.5667 0.5667 0.0058
0.0058 0.4313 0.4313 0.4256 0.4256 0.4154 0.1182 0.1182 0.2721 0.2721
0.3158 0.3014 0.2872 0.1322 0.1385 0.2457 0.2331 0.1564 0.2054 0.1820
0.1820 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.34749709
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399705.00299260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14061302
PAW double counting = 61471.57519633 -59848.85394478
entropy T*S EENTRO = -0.00851850
eigenvalues EBANDS = -2433.08568344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11364243 eV
energy without entropy = -415.10512393 energy(sigma->0) = -415.11080293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15598
total energy-change (2. order) : 0.2849313E+00 (-0.5621521E-03)
number of electron 674.0000009 magnetization 16.3046956
augmentation part 200.1810251 magnetization 12.9373535
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.367163 electrons x Angstroem
Tr[quadrupol] -14406.616820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003944 eV
added-field ion interaction -6.549448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10366E+01 rms(broyden)= 0.10366E+01
rms(prec ) = 0.12506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6936
3.2753 3.2753 2.2209 1.6496 1.6496 1.7139 1.1936 1.1936 0.8278 0.8278
0.9171 0.9171 0.7345 0.7345 0.5316 0.5316 0.6852 0.5829 0.5829 0.4300
0.4300 0.0113 0.0044 0.4314 0.4314 0.1628 0.1628 0.3621 0.3621 0.2969
0.2969 0.3104 0.2854 0.1284 0.1413 0.1388 0.1609 0.1774 0.1774 0.1929
0.2055 0.2448 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.09881091
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399705.56281108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27968639
PAW double counting = 61489.77750228 -59866.99137456
entropy T*S EENTRO = -0.01053704
eigenvalues EBANDS = -2433.19417847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82871111 eV
energy without entropy = -414.81817407 energy(sigma->0) = -414.82519877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17538
total energy-change (2. order) : 0.8904825E+00 (-0.2062784E-02)
number of electron 674.0000009 magnetization 15.6312292
augmentation part 200.1869146 magnetization 12.4764559
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.332651 electrons x Angstroem
Tr[quadrupol] -14406.674898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003237 eV
added-field ion interaction -5.933825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10383E+01 rms(broyden)= 0.10383E+01
rms(prec ) = 0.12512E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7328
3.7497 3.7497 1.9471 1.9471 2.1134 2.1134 1.3658 1.3658 0.6941 0.6941
0.8135 0.8135 0.6737 0.6737 0.7628 0.7628 0.6567 0.5584 0.5584 0.0180
0.0039 0.3802 0.3802 0.4470 0.4470 0.4568 0.3707 0.3707 0.2875 0.2875
0.3138 0.1088 0.2852 0.2511 0.2511 0.1318 0.1388 0.1488 0.1609 0.1775
0.1775 0.1939 0.2065 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.71513957
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399706.42768562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16162225
PAW double counting = 61484.25706096 -59861.54126369
entropy T*S EENTRO = -0.00865961
eigenvalues EBANDS = -2432.86863292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93822862 eV
energy without entropy = -413.92956900 energy(sigma->0) = -413.93534208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.4446792E+00 (-0.4635129E-02)
number of electron 674.0000009 magnetization 17.9656067
augmentation part 200.1961229 magnetization 15.0337266
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.280809 electrons x Angstroem
Tr[quadrupol] -14406.610109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002307 eV
added-field ion interaction -4.171232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11104E+01 rms(broyden)= 0.11104E+01
rms(prec ) = 0.13278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
2.1548 2.1548 1.8983 1.8983 1.4809 1.4809 0.8766 0.8766 1.0342 1.0342
0.5391 0.5391 0.7342 0.6664 0.5681 0.5681 0.5240 0.5240 0.5018 0.5018
0.0051 0.0195 0.3612 0.3612 0.0995 0.3147 0.3147 0.2091 0.2091 0.1285
0.1385 0.1639 0.1639 0.1825 0.1825 0.2664 0.2538 0.2538 0.2094 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47866330
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399705.39348136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68259881
PAW double counting = 61485.92397842 -59863.36310986
entropy T*S EENTRO = -0.00709712
eigenvalues EBANDS = -2435.58929201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.49354937 eV
energy without entropy = -413.48645225 energy(sigma->0) = -413.49118366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2371992E+00 (-0.5535509E-01)
number of electron 674.0000009 magnetization 17.9917099
augmentation part 200.0965416 magnetization 13.8813968
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.005130 electrons x Angstroem
Tr[quadrupol] -14407.342499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.076209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10438E+01 rms(broyden)= 0.10437E+01
rms(prec ) = 0.12073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6023
2.1704 2.1704 1.9169 1.9169 1.4792 1.4792 0.8929 0.8929 1.0395 1.0395
0.5264 0.5264 0.7495 0.6573 0.5627 0.5627 0.5236 0.5236 0.4909 0.4909
0.0061 0.0086 0.0336 0.3692 0.3692 0.0766 0.3259 0.1998 0.1998 0.1300
0.1386 0.1631 0.1631 0.1841 0.1841 0.2931 0.2680 0.2680 0.2086 0.2460
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57599291
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399732.33047461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75110652
PAW double counting = 61702.50345743 -60078.75470623
entropy T*S EENTRO = -0.00929249
eigenvalues EBANDS = -2414.24102251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73074854 eV
energy without entropy = -413.72145604 energy(sigma->0) = -413.72765104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16246
total energy-change (2. order) :-0.2363539E+00 (-0.6646419E-03)
number of electron 674.0000009 magnetization 17.9051783
augmentation part 200.0922497 magnetization 13.7550630
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.003870 electrons x Angstroem
Tr[quadrupol] -14407.454923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.080583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10347E+01 rms(broyden)= 0.10347E+01
rms(prec ) = 0.11955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6024
2.1518 2.1518 1.9308 1.9308 1.4744 1.4744 0.9008 0.9008 1.0385 1.0385
0.5919 0.5919 0.7477 0.6810 0.5677 0.5677 0.2252 0.2252 0.5161 0.5161
0.4900 0.4900 0.0052 0.0165 0.3700 0.3338 0.3338 0.2028 0.2028 0.1403
0.1403 0.1381 0.1622 0.1622 0.1848 0.1848 0.2889 0.2671 0.2671 0.2064
0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57161891
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399732.57018131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50199611
PAW double counting = 61704.82975796 -60081.12342936
entropy T*S EENTRO = -0.00955519
eigenvalues EBANDS = -2413.94150002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96710245 eV
energy without entropy = -413.95754726 energy(sigma->0) = -413.96391739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14993
total energy-change (2. order) :-0.7904873E-01 (-0.3491554E-03)
number of electron 674.0000009 magnetization 17.6748117
augmentation part 200.0972960 magnetization 13.5345539
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.012485 electrons x Angstroem
Tr[quadrupol] -14407.460520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.185463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10653E+01 rms(broyden)= 0.10653E+01
rms(prec ) = 0.12305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6069
2.1497 2.1497 2.0434 2.0434 1.3952 1.3952 0.9329 0.9329 1.0546 1.0546
0.6689 0.6689 0.7505 0.3430 0.3430 0.6859 0.5666 0.5666 0.5096 0.5096
0.4976 0.4976 0.0015 0.0230 0.1750 0.1750 0.3624 0.3417 0.3417 0.2182
0.2182 0.1331 0.1381 0.1611 0.1686 0.1810 0.1810 0.2059 0.2850 0.2677
0.2677 0.2372 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83766058
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399731.62829925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46506909
PAW double counting = 61704.84624253 -60081.17475852
entropy T*S EENTRO = -0.00846408
eigenvalues EBANDS = -2415.15779197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04615118 eV
energy without entropy = -414.03768710 energy(sigma->0) = -414.04332982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15383
total energy-change (2. order) :-0.1095421E+00 (-0.4044960E-03)
number of electron 674.0000009 magnetization 17.3779517
augmentation part 200.1010570 magnetization 13.3082061
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.027630 electrons x Angstroem
Tr[quadrupol] -14407.396433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.327984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10926E+01 rms(broyden)= 0.10926E+01
rms(prec ) = 0.12605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
2.0327 2.0327 2.0534 2.0534 1.4120 1.4120 0.9723 0.9723 1.0463 1.0463
0.7222 0.7222 0.4180 0.4180 0.7661 0.5749 0.5749 0.5789 0.5277 0.5277
0.4999 0.4999 0.2685 0.2685 0.0032 0.0186 0.3930 0.3385 0.3385 0.3067
0.2209 0.2209 0.2670 0.2670 0.2686 0.2237 0.2237 0.2042 0.1799 0.1799
0.1699 0.1615 0.1359 0.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.98016370
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399732.12516709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38802130
PAW double counting = 61706.32060423 -60082.75856298
entropy T*S EENTRO = -0.00771839
eigenvalues EBANDS = -2414.72722452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15569329 eV
energy without entropy = -414.14797490 energy(sigma->0) = -414.15312049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15263
total energy-change (2. order) :-0.1664950E+00 (-0.4191635E-03)
number of electron 674.0000009 magnetization 14.8657847
augmentation part 200.1067493 magnetization 10.8904845
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.035881 electrons x Angstroem
Tr[quadrupol] -14407.487918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 0.425934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11229E+01 rms(broyden)= 0.11229E+01
rms(prec ) = 0.12965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
1.9791 1.9791 2.1907 2.1907 1.0778 1.0778 0.6463 0.6463 1.0987 1.0987
1.0338 0.9461 0.9461 0.7060 0.5189 0.5189 0.4734 0.4734 0.5142 0.0136
0.0107 0.4700 0.4210 0.4210 0.3036 0.3036 0.2283 0.2283 0.3065 0.2743
0.2743 0.2859 0.1345 0.1414 0.1564 0.1564 0.1746 0.1617 0.2266 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07809857
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399732.89833461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25889531
PAW double counting = 61710.03109695 -60086.60621123
entropy T*S EENTRO = -0.00661402
eigenvalues EBANDS = -2413.95330966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32218826 eV
energy without entropy = -414.31557424 energy(sigma->0) = -414.31998358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.1172670E+01 (-0.1441806E-01)
number of electron 674.0000009 magnetization 14.5051373
augmentation part 200.1120203 magnetization 11.3248193
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.139283 electrons x Angstroem
Tr[quadrupol] -14407.978237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000568 eV
added-field ion interaction 1.653392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14322E+01 rms(broyden)= 0.14322E+01
rms(prec ) = 0.16602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
1.8016 1.8016 2.2020 2.2020 0.7244 0.7244 1.0846 1.0846 1.1362 1.1362
1.0030 1.0030 0.9161 0.5957 0.5957 0.7072 0.5163 0.5163 0.5649 0.0118
0.0114 0.4746 0.4746 0.3988 0.3455 0.2896 0.2896 0.1362 0.1362 0.1346
0.1487 0.2291 0.2291 0.1726 0.1839 0.1839 0.2989 0.2989 0.2655 0.2655
0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30502685
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399744.19450308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80234047
PAW double counting = 61685.23264541 -60061.60527478
entropy T*S EENTRO = 0.00599689
eigenvalues EBANDS = -2404.81528047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49485825 eV
energy without entropy = -415.50085515 energy(sigma->0) = -415.49685722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17917
total energy-change (2. order) :-0.9232016E+00 (-0.3989530E-02)
number of electron 674.0000009 magnetization 14.1375352
augmentation part 200.1144537 magnetization 10.9325165
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.184789 electrons x Angstroem
Tr[quadrupol] -14408.050632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000999 eV
added-field ion interaction 2.193579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15857E+01 rms(broyden)= 0.15857E+01
rms(prec ) = 0.18300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6263
2.6331 2.2118 2.2118 0.9814 0.9814 1.2111 1.2111 0.6510 1.1709 1.1709
0.9817 0.9817 0.8871 0.6466 0.6466 0.7127 0.5079 0.5079 0.5220 0.5220
0.0126 0.4678 0.0113 0.3788 0.3061 0.3061 0.3291 0.3291 0.2222 0.2222
0.3051 0.2681 0.2681 0.2301 0.1360 0.1360 0.1351 0.1496 0.2058 0.1717
0.1772 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.84478198
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399741.79230138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21602400
PAW double counting = 61703.26662554 -60079.83633104
entropy T*S EENTRO = 0.00529243
eigenvalues EBANDS = -2407.89634180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41805982 eV
energy without entropy = -416.42335225 energy(sigma->0) = -416.41982397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16372
total energy-change (2. order) :-0.3869451E+00 (-0.8867097E-03)
number of electron 674.0000009 magnetization 14.3152251
augmentation part 200.1149539 magnetization 11.1711263
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.208387 electrons x Angstroem
Tr[quadrupol] -14408.123638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001270 eV
added-field ion interaction 2.473697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16654E+01 rms(broyden)= 0.16654E+01
rms(prec ) = 0.19155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.7959 2.2045 2.2045 1.3161 1.3161 1.2056 1.2056 1.2082 1.2082 0.9660
0.9660 0.9001 0.7006 0.7006 0.4196 0.4196 0.6965 0.5145 0.5145 0.5216
0.5216 0.0056 0.0178 0.4684 0.0878 0.3777 0.2998 0.2998 0.3571 0.3503
0.2967 0.2967 0.2851 0.1305 0.1305 0.1364 0.1559 0.1740 0.1878 0.1878
0.2196 0.2363 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.12462880
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399742.76846061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03582436
PAW double counting = 61706.01807416 -60082.66656278
entropy T*S EENTRO = 0.00536125
eigenvalues EBANDS = -2407.32806051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80500488 eV
energy without entropy = -416.81036613 energy(sigma->0) = -416.80679196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11396
total energy-change (2. order) : 0.7635639E-01 (-0.7344666E-04)
number of electron 674.0000009 magnetization 14.2181782
augmentation part 200.1159516 magnetization 11.0197429
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.205856 electrons x Angstroem
Tr[quadrupol] -14408.100226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001240 eV
added-field ion interaction 2.443657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16476E+01 rms(broyden)= 0.16476E+01
rms(prec ) = 0.18993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6331
2.5509 2.2029 2.2029 1.3205 1.3205 1.2878 1.2878 1.2154 1.2154 0.9696
0.9696 0.9083 0.5462 0.5462 0.6937 0.6937 0.6916 0.5235 0.5235 0.5245
0.5245 0.0030 0.0394 0.0394 0.4667 0.3935 0.2890 0.2890 0.3438 0.3438
0.3093 0.2935 0.2935 0.1370 0.1370 0.1512 0.1512 0.1604 0.1741 0.2457
0.2457 0.1936 0.2091 0.2307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09461946
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399742.22507880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07135604
PAW double counting = 61705.21800117 -60081.85251049
entropy T*S EENTRO = 0.00526813
eigenvalues EBANDS = -2407.81449444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72864849 eV
energy without entropy = -416.73391661 energy(sigma->0) = -416.73040453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) :-0.5278826E-01 (-0.1524280E-04)
number of electron 674.0000009 magnetization 12.8905790
augmentation part 200.1154964 magnetization 9.7279427
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.207000 electrons x Angstroem
Tr[quadrupol] -14408.111438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001254 eV
added-field ion interaction 2.457239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16559E+01 rms(broyden)= 0.16559E+01
rms(prec ) = 0.19084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6031
2.1404 1.7012 1.7012 1.6012 1.6012 1.1650 0.9347 0.9347 0.7026 0.7026
0.9813 0.9813 0.8362 0.5920 0.5920 0.1803 0.6099 0.6099 0.0063 0.5198
0.0246 0.4345 0.4345 0.3971 0.3486 0.3486 0.3076 0.3076 0.1385 0.1446
0.1446 0.1703 0.1703 0.1923 0.1923 0.2914 0.2165 0.2637 0.2637 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.10818745
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399742.37244239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04390950
PAW double counting = 61704.82804684 -60081.45140518
entropy T*S EENTRO = 0.00550049
eigenvalues EBANDS = -2407.71742391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78143675 eV
energy without entropy = -416.78693724 energy(sigma->0) = -416.78327025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.9432273E+00 (-0.7484068E-02)
number of electron 674.0000009 magnetization 12.6531468
augmentation part 200.1453406 magnetization 9.6830008
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.297166 electrons x Angstroem
Tr[quadrupol] -14407.827397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002583 eV
added-field ion interaction 1.754297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18961E+01 rms(broyden)= 0.18961E+01
rms(prec ) = 0.21589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5894
2.0280 1.7013 1.7013 1.6374 1.6374 0.6869 0.6869 1.1580 0.9170 0.9170
1.0009 1.0009 0.8375 0.6088 0.6088 0.6119 0.6119 0.0613 0.4804 0.4804
0.4204 0.4204 0.0012 0.0243 0.3544 0.3544 0.3055 0.3055 0.1358 0.1367
0.1367 0.1827 0.1827 0.1754 0.1754 0.2993 0.1899 0.2664 0.2664 0.2400
0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40391589
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399742.22422302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.72601745
PAW double counting = 61700.20099558 -60077.03105116
entropy T*S EENTRO = 0.00371779
eigenvalues EBANDS = -2407.57822704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72466407 eV
energy without entropy = -417.72838185 energy(sigma->0) = -417.72590333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15707
total energy-change (2. order) :-0.3362518E-01 (-0.4512681E-03)
number of electron 674.0000009 magnetization 12.6415736
augmentation part 200.1436070 magnetization 9.7724345
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.296278 electrons x Angstroem
Tr[quadrupol] -14407.912247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002568 eV
added-field ion interaction 0.865069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18767E+01 rms(broyden)= 0.18767E+01
rms(prec ) = 0.21429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
2.5323 2.0069 2.0069 1.5857 1.5857 1.0006 1.0006 1.1688 0.5582 0.5582
0.9340 0.9340 0.8471 0.6257 0.6257 0.6249 0.6249 0.3818 0.3818 0.0062
0.4658 0.4658 0.4367 0.4367 0.0341 0.3504 0.3504 0.3146 0.3146 0.2928
0.1294 0.1419 0.1504 0.1504 0.1908 0.1908 0.1805 0.1805 0.2548 0.2548
0.2177 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51470356
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399741.96006815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.66549462
PAW double counting = 61697.48533979 -60074.23310537
entropy T*S EENTRO = 0.00483255
eigenvalues EBANDS = -2407.00967669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75828924 eV
energy without entropy = -417.76312179 energy(sigma->0) = -417.75990009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12552
total energy-change (2. order) :-0.7774702E-01 (-0.8771122E-04)
number of electron 674.0000009 magnetization 12.7055385
augmentation part 200.1431677 magnetization 9.8250922
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.307037 electrons x Angstroem
Tr[quadrupol] -14407.925461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002758 eV
added-field ion interaction 0.896484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19025E+01 rms(broyden)= 0.19025E+01
rms(prec ) = 0.21736E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6213
2.5182 2.0381 2.0381 1.6046 1.6046 1.1245 1.1245 1.3293 0.5394 0.5394
0.8345 0.8345 0.8779 0.8190 0.8190 0.6235 0.6235 0.4782 0.4782 0.5104
0.4537 0.4537 0.0089 0.0373 0.0373 0.3772 0.3772 0.3235 0.3235 0.3403
0.1807 0.1807 0.1360 0.1425 0.1425 0.1838 0.1838 0.2887 0.2639 0.2639
0.2021 0.2373 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54592881
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399742.60126839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.66910869
PAW double counting = 61699.25670089 -60076.03571796
entropy T*S EENTRO = 0.00449462
eigenvalues EBANDS = -2406.44947337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83603626 eV
energy without entropy = -417.84053088 energy(sigma->0) = -417.83753446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) : 0.4308897E-01 (-0.1386151E-04)
number of electron 674.0000009 magnetization 12.6235483
augmentation part 200.1432390 magnetization 9.7311209
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.306684 electrons x Angstroem
Tr[quadrupol] -14407.928162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002752 eV
added-field ion interaction 0.895453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18945E+01 rms(broyden)= 0.18945E+01
rms(prec ) = 0.21660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
2.6611 1.9756 1.9756 1.8853 1.8853 1.1863 1.1863 1.3787 0.6660 0.9355
0.9355 0.8964 0.7280 0.7280 0.1429 0.1429 0.5128 0.5128 0.6421 0.6421
0.5153 0.0043 0.4531 0.4531 0.0362 0.3565 0.3565 0.3648 0.3648 0.2941
0.2941 0.1381 0.1381 0.1401 0.1792 0.1792 0.1852 0.1957 0.1957 0.2888
0.2159 0.2481 0.2481 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54490411
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399742.95989652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68894105
PAW double counting = 61699.15324483 -60075.93952395
entropy T*S EENTRO = 0.00451372
eigenvalues EBANDS = -2406.05932098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79294729 eV
energy without entropy = -417.79746101 energy(sigma->0) = -417.79445186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11317
total energy-change (2. order) :-0.2340937E-01 (-0.2396629E-04)
number of electron 674.0000009 magnetization 13.0795567
augmentation part 200.1429295 magnetization 10.2052907
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.305889 electrons x Angstroem
Tr[quadrupol] -14407.928331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002737 eV
added-field ion interaction 0.893132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18934E+01 rms(broyden)= 0.18934E+01
rms(prec ) = 0.21654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6154
3.4448 1.2622 1.2622 1.2859 1.2859 1.3374 1.3374 1.2300 0.2772 0.9107
0.9107 0.8251 0.8251 0.1825 0.7333 0.5940 0.5940 0.5867 0.0044 0.4475
0.4475 0.0355 0.3591 0.3591 0.4022 0.3653 0.3653 0.1401 0.2426 0.2426
0.1870 0.1870 0.1817 0.1817 0.3106 0.2366 0.2366 0.2791 0.2599 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54259668
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399742.70919784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.66878699
PAW double counting = 61699.16219792 -60075.93747475
entropy T*S EENTRO = 0.00448609
eigenvalues EBANDS = -2406.32194219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81635665 eV
energy without entropy = -417.82084274 energy(sigma->0) = -417.81785202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.5490357E+00 (-0.2783449E-01)
number of electron 674.0000009 magnetization 12.9609214
augmentation part 200.1682269 magnetization 9.6046994
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.456691 electrons x Angstroem
Tr[quadrupol] -14408.220876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006102 eV
added-field ion interaction 1.333440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22401E+01 rms(broyden)= 0.22401E+01
rms(prec ) = 0.25472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6213
3.7137 1.2776 1.2776 1.4191 1.4191 1.3289 1.3289 1.2404 0.3747 0.8940
0.8940 0.8239 0.8239 0.7448 0.1374 0.5935 0.5935 0.5173 0.5173 0.5539
0.0051 0.0208 0.3338 0.3338 0.3621 0.3621 0.3849 0.2296 0.2296 0.1395
0.1767 0.1767 0.1762 0.3075 0.2622 0.2622 0.2184 0.2184 0.2814 0.2759
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97954063
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399755.98388567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11468720
PAW double counting = 61747.75546959 -60125.83394444
entropy T*S EENTRO = -0.00254675
eigenvalues EBANDS = -2393.16890337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.36539236 eV
energy without entropy = -418.36284561 energy(sigma->0) = -418.36454344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15390
total energy-change (2. order) : 0.1007130E-01 (-0.1924954E-03)
number of electron 674.0000009 magnetization 12.4039882
augmentation part 200.1660145 magnetization 9.1065839
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.448649 electrons x Angstroem
Tr[quadrupol] -14408.247823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005889 eV
added-field ion interaction 1.309961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22136E+01 rms(broyden)= 0.22136E+01
rms(prec ) = 0.25185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6211
3.8427 1.2705 1.2705 1.4019 1.4019 1.3772 1.3772 1.1934 0.8996 0.8996
0.8146 0.8146 0.2782 0.2782 0.7636 0.0492 0.6003 0.6003 0.3710 0.3710
0.5325 0.5325 0.0077 0.5375 0.2949 0.2949 0.3805 0.3264 0.3264 0.1392
0.2553 0.2553 0.3105 0.1820 0.1820 0.1781 0.2067 0.2284 0.2504 0.2739
0.2760 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95627417
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399756.35808972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05181790
PAW double counting = 61747.97317333 -60126.04591861
entropy T*S EENTRO = -0.00207066
eigenvalues EBANDS = -2392.70469791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.35532106 eV
energy without entropy = -418.35325040 energy(sigma->0) = -418.35463084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17173
total energy-change (2. order) :-0.1472585E+00 (-0.8369213E-03)
number of electron 674.0000009 magnetization 11.7526433
augmentation part 200.1593737 magnetization 8.6595193
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.433374 electrons x Angstroem
Tr[quadrupol] -14408.283641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005495 eV
added-field ion interaction 1.265361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21792E+01 rms(broyden)= 0.21792E+01
rms(prec ) = 0.24820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6230
3.8339 1.3012 1.3012 1.3907 1.3907 1.4193 1.4193 1.1724 0.3785 0.3785
0.9129 0.9129 0.8147 0.8147 0.7346 0.0514 0.3977 0.3977 0.6019 0.6019
0.5596 0.5596 0.0095 0.5229 0.4763 0.3447 0.3447 0.1953 0.1953 0.1392
0.3156 0.3156 0.3239 0.1832 0.1832 0.1783 0.2075 0.2273 0.2370 0.2472
0.2472 0.2765 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91206885
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399755.80339422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83610024
PAW double counting = 61751.90620903 -60129.96633032
entropy T*S EENTRO = -0.00040412
eigenvalues EBANDS = -2393.16101944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.50257953 eV
energy without entropy = -418.50217541 energy(sigma->0) = -418.50244483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17727
total energy-change (2. order) :-0.1108094E+00 (-0.1343434E-02)
number of electron 674.0000009 magnetization 11.1304718
augmentation part 200.1503768 magnetization 8.3683750
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.420502 electrons x Angstroem
Tr[quadrupol] -14408.123369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005173 eV
added-field ion interaction 1.227777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21193E+01 rms(broyden)= 0.21193E+01
rms(prec ) = 0.24003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
3.9735 1.2381 1.2381 1.3712 1.3712 1.4340 1.4340 0.6770 0.6770 1.1644
0.8877 0.8877 0.7909 0.7909 0.7707 0.7707 0.6505 0.6505 0.0549 0.0095
0.5371 0.5371 0.5188 0.4095 0.4095 0.3292 0.3292 0.1699 0.1699 0.1396
0.3284 0.3284 0.3111 0.3111 0.1830 0.1830 0.1827 0.1970 0.2722 0.2634
0.2270 0.2379 0.2379 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87480677
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399750.87442652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50579584
PAW double counting = 61757.43549098 -60135.47994344
entropy T*S EENTRO = 0.00263422
eigenvalues EBANDS = -2397.85193729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.61338898 eV
energy without entropy = -418.61602321 energy(sigma->0) = -418.61426706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17434
total energy-change (2. order) :-0.3245271E+00 (-0.1318974E-02)
number of electron 674.0000009 magnetization 11.4041629
augmentation part 200.1420630 magnetization 8.8542951
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.443503 electrons x Angstroem
Tr[quadrupol] -14407.770914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005754 eV
added-field ion interaction 1.294934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21295E+01 rms(broyden)= 0.21295E+01
rms(prec ) = 0.24129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
2.4380 2.4380 1.8006 1.4332 1.2152 1.0081 1.0081 1.1264 0.5886 0.5886
0.9417 0.9417 0.7273 0.7273 0.7774 0.6946 0.5194 0.5194 0.5876 0.5876
0.0130 0.0201 0.5205 0.4186 0.3548 0.3548 0.2271 0.2271 0.3240 0.3240
0.1746 0.1907 0.1907 0.1941 0.2979 0.2979 0.2259 0.2391 0.2391 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94138220
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399743.35984826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23722564
PAW double counting = 61769.61776902 -60147.63345427
entropy T*S EENTRO = 0.00321867
eigenvalues EBANDS = -2405.51839950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.93791606 eV
energy without entropy = -418.94113472 energy(sigma->0) = -418.93898895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.6857745E+00 (-0.8871695E-02)
number of electron 674.0000009 magnetization 11.3895549
augmentation part 200.1311918 magnetization 8.5695479
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.533190 electrons x Angstroem
Tr[quadrupol] -14407.185035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008317 eV
added-field ion interaction 1.556803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23781E+01 rms(broyden)= 0.23781E+01
rms(prec ) = 0.26694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
2.4315 2.4315 1.8616 1.3136 1.3136 0.7007 0.7007 1.0321 1.0321 1.1048
0.9552 0.9552 0.7347 0.7347 0.7784 0.6951 0.5505 0.5505 0.5906 0.5906
0.0122 0.5779 0.0194 0.3883 0.3883 0.4222 0.2919 0.2919 0.2360 0.2360
0.3130 0.3028 0.2907 0.2907 0.1737 0.1857 0.1910 0.1910 0.2366 0.2366
0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.20068812
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399732.44434867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33577058
PAW double counting = 61791.75911982 -60169.94400388
entropy T*S EENTRO = -0.00042987
eigenvalues EBANDS = -2417.30467715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.62369060 eV
energy without entropy = -419.62326073 energy(sigma->0) = -419.62354731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16792
total energy-change (2. order) :-0.9610678E-01 (-0.8421887E-03)
number of electron 674.0000009 magnetization 11.3470456
augmentation part 200.1272154 magnetization 8.5772701
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.545630 electrons x Angstroem
Tr[quadrupol] -14406.734421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008710 eV
added-field ion interaction 1.593125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23456E+01 rms(broyden)= 0.23456E+01
rms(prec ) = 0.26311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6578
2.5016 2.5016 1.9588 1.4949 1.4949 1.1539 1.1539 0.7015 0.7015 0.9435
0.9435 0.9889 0.7567 0.6998 0.6998 0.6458 0.6458 0.5846 0.5846 0.5859
0.5859 0.0118 0.0193 0.4152 0.4152 0.4219 0.2902 0.2902 0.2293 0.2293
0.3421 0.3215 0.3215 0.1740 0.1896 0.1933 0.1933 0.2221 0.2359 0.2359
0.2856 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23661726
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399722.68826475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13151671
PAW double counting = 61805.19318756 -60183.41203734
entropy T*S EENTRO = 0.00055183
eigenvalues EBANDS = -2426.95555909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.71979738 eV
energy without entropy = -419.72034921 energy(sigma->0) = -419.71998132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16494
total energy-change (2. order) :-0.2819352E+00 (-0.6289543E-03)
number of electron 674.0000009 magnetization 11.3425417
augmentation part 200.1209435 magnetization 8.6006802
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.579041 electrons x Angstroem
Tr[quadrupol] -14406.239540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009809 eV
added-field ion interaction 1.690677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23811E+01 rms(broyden)= 0.23811E+01
rms(prec ) = 0.26699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6732
2.5028 2.5028 2.4819 1.7978 1.7978 1.1626 1.1626 0.7743 0.7743 0.9225
0.9225 0.8757 0.7079 0.7079 0.7278 0.7278 0.7462 0.6706 0.5746 0.5746
0.0167 0.2465 0.2465 0.0142 0.4646 0.4646 0.3204 0.3204 0.3752 0.2317
0.2317 0.3200 0.3200 0.1729 0.1923 0.1923 0.1957 0.2453 0.2453 0.2294
0.2482 0.2712 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.33306981
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399712.69297361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00011242
PAW double counting = 61820.73602030 -60199.02360423
entropy T*S EENTRO = 0.00014260
eigenvalues EBANDS = -2437.12869034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.00173260 eV
energy without entropy = -420.00187520 energy(sigma->0) = -420.00178013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15611
total energy-change (2. order) :-0.1667786E+00 (-0.3098678E-03)
number of electron 674.0000009 magnetization 11.3186888
augmentation part 200.1171658 magnetization 8.5852693
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.597903 electrons x Angstroem
Tr[quadrupol] -14405.896025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010459 eV
added-field ion interaction 1.745750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24036E+01 rms(broyden)= 0.24036E+01
rms(prec ) = 0.26909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6984
2.8053 2.8053 2.8100 1.7819 1.7819 1.1820 1.1820 0.8935 0.8935 0.9349
0.9349 0.9519 0.7368 0.7368 0.7575 0.7029 0.7029 0.6945 0.0256 0.2649
0.2649 0.5707 0.5707 0.0124 0.5011 0.5011 0.3697 0.3697 0.2337 0.2337
0.3190 0.3190 0.3245 0.3245 0.1703 0.1903 0.1941 0.1941 0.2589 0.2589
0.2146 0.2401 0.2647 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.38749405
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399705.63108774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91969870
PAW double counting = 61831.20582775 -60209.56843138
entropy T*S EENTRO = 0.00006018
eigenvalues EBANDS = -2444.25626326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.16851125 eV
energy without entropy = -420.16857142 energy(sigma->0) = -420.16853131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14943
total energy-change (2. order) :-0.1406583E+00 (-0.1848196E-03)
number of electron 674.0000009 magnetization 10.3405837
augmentation part 200.1130854 magnetization 7.6116608
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.616516 electrons x Angstroem
Tr[quadrupol] -14405.846107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011120 eV
added-field ion interaction -0.039363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24146E+01 rms(broyden)= 0.24146E+01
rms(prec ) = 0.27038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
3.6708 3.6708 1.6675 1.6675 1.3657 1.1997 0.9956 0.9956 1.0363 1.0363
0.8201 0.8201 0.7720 0.7720 0.5232 0.5232 0.0269 0.0095 0.6346 0.6346
0.6219 0.5122 0.5122 0.3061 0.3061 0.2462 0.2462 0.1708 0.1867 0.2068
0.2068 0.3260 0.3260 0.3355 0.3355 0.2857 0.2857 0.2195 0.2787 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60171951
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399699.97077320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84161422
PAW double counting = 61841.72549888 -60220.16879996
entropy T*S EENTRO = -0.00042135
eigenvalues EBANDS = -2448.11219805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.30916950 eV
energy without entropy = -420.30874815 energy(sigma->0) = -420.30902905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.7903114E+00 (-0.5152803E-02)
number of electron 674.0000009 magnetization 10.6528087
augmentation part 200.1030624 magnetization 8.1187225
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.656870 electrons x Angstroem
Tr[quadrupol] -14404.961838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012623 eV
added-field ion interaction -5.921522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25849E+01 rms(broyden)= 0.25849E+01
rms(prec ) = 0.28762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
3.6543 3.6543 1.7098 1.7098 1.5113 0.9318 0.9318 1.1767 1.0667 1.0667
0.8325 0.8325 0.6719 0.6719 0.0300 0.7846 0.7846 0.0094 0.6352 0.6352
0.6221 0.5145 0.5145 0.2437 0.2437 0.3097 0.3097 0.1679 0.3514 0.3311
0.3311 0.1881 0.2054 0.2054 0.2162 0.3285 0.2897 0.2897 0.2819 0.2819
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.71805741
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399687.16340192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76767476
PAW double counting = 61858.20946789 -60236.69373600
entropy T*S EENTRO = -0.00090731
eigenvalues EBANDS = -2455.71082617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.09948088 eV
energy without entropy = -421.09857357 energy(sigma->0) = -421.09917844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17505
total energy-change (2. order) :-0.2319379E+00 (-0.1303601E-02)
number of electron 674.0000009 magnetization 11.4093751
augmentation part 200.1018255 magnetization 8.7164357
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 0.690706 electrons x Angstroem
Tr[quadrupol] -14404.082099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013957 eV
added-field ion interaction -8.287363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26215E+01 rms(broyden)= 0.26215E+01
rms(prec ) = 0.29268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7374
3.7281 3.7281 1.7756 1.7756 1.6795 1.0707 1.0707 1.1679 1.0595 1.0595
0.8422 0.8422 0.8232 0.6933 0.6933 0.0398 0.7449 0.6655 0.6655 0.0079
0.6125 0.5142 0.5142 0.4018 0.4018 0.3012 0.3012 0.2507 0.2507 0.1659
0.1796 0.2053 0.2053 0.2152 0.2608 0.2608 0.2432 0.3007 0.3007 0.3109
0.3109 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.35088235
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399678.20499848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74057063
PAW double counting = 61874.33787817 -60252.93731025
entropy T*S EENTRO = -0.00235366
eigenvalues EBANDS = -2462.39027801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.33141880 eV
energy without entropy = -421.32906515 energy(sigma->0) = -421.33063425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17233
total energy-change (2. order) : 0.1083398E+00 (-0.9854009E-03)
number of electron 674.0000009 magnetization 11.7395219
augmentation part 200.1024538 magnetization 8.8431567
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 0.693881 electrons x Angstroem
Tr[quadrupol] -14403.478916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014086 eV
added-field ion interaction -10.395751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25812E+01 rms(broyden)= 0.25812E+01
rms(prec ) = 0.28870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
4.0082 4.0082 1.7622 1.7622 1.8387 1.2520 1.2520 1.1859 0.9868 0.9868
0.7774 0.7774 0.8285 0.7960 0.7960 0.6649 0.6649 0.0333 0.6735 0.0090
0.5977 0.5156 0.5156 0.4212 0.4212 0.2573 0.2573 0.3270 0.3270 0.1660
0.2504 0.2504 0.1839 0.2037 0.2037 0.3283 0.3283 0.3090 0.2906 0.2906
0.2216 0.2384 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.24236566
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399673.05740835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68146934
PAW double counting = 61885.90107295 -60264.60350197
entropy T*S EENTRO = -0.00429149
eigenvalues EBANDS = -2465.15697561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.22307902 eV
energy without entropy = -421.21878752 energy(sigma->0) = -421.22164852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16628
total energy-change (2. order) :-0.1305900E+00 (-0.6181652E-03)
number of electron 674.0000009 magnetization 11.4354349
augmentation part 200.1016278 magnetization 8.4075159
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 0.707194 electrons x Angstroem
Tr[quadrupol] -14403.100194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014631 eV
added-field ion interaction -10.595199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25726E+01 rms(broyden)= 0.25726E+01
rms(prec ) = 0.28884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7520
4.0971 4.0971 1.7913 1.7913 1.7670 1.3393 1.3393 1.2162 1.0284 1.0284
0.7955 0.7955 0.8173 0.7746 0.7746 0.7208 0.6725 0.6725 0.0260 0.6087
0.0118 0.4719 0.4719 0.4122 0.4122 0.2995 0.2995 0.3674 0.3674 0.3697
0.2436 0.2436 0.1686 0.3189 0.3189 0.2924 0.2924 0.2955 0.1850 0.2039
0.2039 0.2435 0.2259 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.04237152
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399664.86348990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58106404
PAW double counting = 61902.75009745 -60281.56985842
entropy T*S EENTRO = -0.00608778
eigenvalues EBANDS = -2473.06195641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.35366905 eV
energy without entropy = -421.34758127 energy(sigma->0) = -421.35163979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16576
total energy-change (2. order) :-0.3171738E+00 (-0.6039866E-03)
number of electron 674.0000009 magnetization 10.9213628
augmentation part 200.0953617 magnetization 7.9197627
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 0.718157 electrons x Angstroem
Tr[quadrupol] -14403.155765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015089 eV
added-field ion interaction -10.759452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26326E+01 rms(broyden)= 0.26326E+01
rms(prec ) = 0.29578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7279
3.6799 3.6799 1.6504 1.6504 1.4005 1.4005 1.1974 0.9372 0.9372 0.7306
0.7306 0.8703 0.8703 0.0321 0.6657 0.6657 0.7132 0.0064 0.5933 0.5933
0.5366 0.5366 0.4746 0.3808 0.3808 0.2349 0.2349 0.3306 0.3306 0.3052
0.3052 0.1757 0.1868 0.1868 0.2062 0.2171 0.3077 0.2444 0.2736 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.87766222
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399664.68301312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56574032
PAW double counting = 61906.84671148 -60285.66041716
entropy T*S EENTRO = -0.00652068
eigenvalues EBANDS = -2473.38519640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.67084290 eV
energy without entropy = -421.66432222 energy(sigma->0) = -421.66866934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17739
total energy-change (2. order) :-0.3649476E+00 (-0.1106530E-02)
number of electron 674.0000009 magnetization 10.9033377
augmentation part 200.0839077 magnetization 7.9897606
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 0.718325 electrons x Angstroem
Tr[quadrupol] -14403.350998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015096 eV
added-field ion interaction -10.761966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27036E+01 rms(broyden)= 0.27036E+01
rms(prec ) = 0.30316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
3.7393 3.7393 1.8410 1.8410 1.3482 1.3482 1.1853 0.9868 0.9868 0.7481
0.7481 0.8613 0.8613 0.7250 0.7096 0.7096 0.6090 0.6090 0.0337 0.0061
0.5034 0.5034 0.4816 0.4255 0.4255 0.2346 0.2346 0.3259 0.3259 0.3285
0.3117 0.3117 0.3096 0.1762 0.1874 0.1874 0.2079 0.2186 0.2445 0.2707
0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.87514114
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399667.13600131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55252210
PAW double counting = 61915.76235401 -60294.64810282
entropy T*S EENTRO = -0.00623760
eigenvalues EBANDS = -2471.20965650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.03579053 eV
energy without entropy = -422.02955293 energy(sigma->0) = -422.03371133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15768
total energy-change (2. order) :-0.1162463E+00 (-0.3364345E-03)
number of electron 674.0000009 magnetization 11.0597179
augmentation part 200.0820634 magnetization 8.1125179
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 0.717857 electrons x Angstroem
Tr[quadrupol] -14403.465147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015076 eV
added-field ion interaction -10.754948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27324E+01 rms(broyden)= 0.27324E+01
rms(prec ) = 0.30625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7440
3.7291 3.7291 2.2550 1.7632 1.1642 1.1642 1.2871 1.2871 1.2133 0.7468
0.7468 0.8919 0.8919 0.7291 0.7291 0.7216 0.6172 0.6172 0.0338 0.0059
0.5522 0.4992 0.4992 0.4708 0.4339 0.2357 0.2357 0.1765 0.1880 0.1880
0.2066 0.2188 0.3209 0.3209 0.3480 0.3220 0.3220 0.2446 0.3058 0.2662
0.2800 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.88217856
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399669.03409855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57551194
PAW double counting = 61918.98515503 -60297.91715800
entropy T*S EENTRO = -0.00696259
eigenvalues EBANDS = -2469.41085362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.15203678 eV
energy without entropy = -422.14507419 energy(sigma->0) = -422.14971592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15232
total energy-change (2. order) :-0.9970712E-01 (-0.2442255E-03)
number of electron 674.0000009 magnetization 11.1858798
augmentation part 200.0809181 magnetization 8.1553352
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 0.718256 electrons x Angstroem
Tr[quadrupol] -14403.517908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015093 eV
added-field ion interaction -10.760937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27527E+01 rms(broyden)= 0.27527E+01
rms(prec ) = 0.30853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7727
4.1996 4.1996 2.5125 1.5869 1.5869 1.2916 1.2916 1.1685 1.1685 0.7502
0.7502 0.9034 0.9034 0.7424 0.7254 0.7254 0.6458 0.6458 0.0226 0.0080
0.5268 0.5268 0.5414 0.5414 0.4407 0.3647 0.3647 0.2376 0.2376 0.3341
0.3341 0.3052 0.3052 0.1765 0.1874 0.1874 0.2097 0.2161 0.3091 0.2428
0.2600 0.2600 0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.87617228
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399670.14154487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59697737
PAW double counting = 61924.48393634 -60303.46175104
entropy T*S EENTRO = -0.00744500
eigenvalues EBANDS = -2468.37227944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.25174391 eV
energy without entropy = -422.24429890 energy(sigma->0) = -422.24926224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15223
total energy-change (2. order) :-0.1316735E+00 (-0.2198469E-03)
number of electron 674.0000009 magnetization 11.2523499
augmentation part 200.0772853 magnetization 8.1461733
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 0.722723 electrons x Angstroem
Tr[quadrupol] -14403.504783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015281 eV
added-field ion interaction -10.827850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27774E+01 rms(broyden)= 0.27774E+01
rms(prec ) = 0.31133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7854
4.4816 4.4816 2.5349 1.6246 1.6246 1.3135 1.3135 1.1934 1.1934 0.7522
0.7522 0.9280 0.9280 0.6725 0.6725 0.7633 0.7633 0.7348 0.0332 0.0052
0.5404 0.5404 0.5502 0.5502 0.4405 0.3936 0.2271 0.2271 0.3755 0.1743
0.1863 0.1888 0.3091 0.3091 0.3523 0.2150 0.2150 0.3273 0.2429 0.2647
0.2647 0.3052 0.3052 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.80907126
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399670.28186507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62041641
PAW double counting = 61931.53044734 -60310.56158968
entropy T*S EENTRO = -0.00818256
eigenvalues EBANDS = -2468.26590550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.38341736 eV
energy without entropy = -422.37523480 energy(sigma->0) = -422.38068984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14369
total energy-change (2. order) :-0.1121666E+00 (-0.1215024E-03)
number of electron 674.0000009 magnetization 14.4557107
augmentation part 200.0751058 magnetization 11.3037162
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 0.725453 electrons x Angstroem
Tr[quadrupol] -14403.521623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015397 eV
added-field ion interaction -10.868755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27958E+01 rms(broyden)= 0.27958E+01
rms(prec ) = 0.31355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
3.1320 3.1320 2.4547 1.7017 1.2306 1.2306 1.3291 1.2236 1.0319 1.0319
0.7684 0.7684 0.7671 0.7671 0.6323 0.6323 0.5757 0.5757 0.0156 0.5093
0.4535 0.4124 0.4124 0.1855 0.1855 0.3805 0.1858 0.1858 0.2008 0.3161
0.3161 0.3356 0.3196 0.3116 0.2212 0.2546 0.2546 0.2627 0.2627 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.76805117
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399670.64014510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63191607
PAW double counting = 61935.13986235 -60314.18756804
entropy T*S EENTRO = -0.00851293
eigenvalues EBANDS = -2467.97337792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.49558395 eV
energy without entropy = -422.48707102 energy(sigma->0) = -422.49274631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.8322971E+01 (-0.4404336E+00)
number of electron 674.0000009 magnetization 13.0910131
augmentation part 200.1367734 magnetization 10.5473844
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.222820 electrons x Angstroem
Tr[quadrupol] -14401.971983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001453 eV
added-field ion interaction -0.014227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78408E+00 rms(broyden)= 0.78393E+00
rms(prec ) = 0.85551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7317
3.2289 3.2289 2.5022 1.7497 1.4044 1.0627 1.0627 1.2215 1.2215 1.1928
0.7909 0.7909 0.7696 0.7696 0.0153 0.5730 0.5730 0.6004 0.6004 0.5456
0.5020 0.4443 0.3212 0.3212 0.4083 0.2042 0.2042 0.3444 0.3444 0.3361
0.1871 0.1856 0.1966 0.3152 0.2127 0.2449 0.2449 0.2473 0.2868 0.2668
0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63652332
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399617.69479257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16678254
PAW double counting = 61888.40794598 -60267.47329001
entropy T*S EENTRO = 0.00227462
eigenvalues EBANDS = -2524.99224680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.17261246 eV
energy without entropy = -414.17488708 energy(sigma->0) = -414.17337067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1028566E+01 (-0.1865717E-01)
number of electron 674.0000009 magnetization 12.0494468
augmentation part 200.1082909 magnetization 9.8417868
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.151373 electrons x Angstroem
Tr[quadrupol] -14402.911350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000670 eV
added-field ion interaction 1.345260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81877E+00 rms(broyden)= 0.81875E+00
rms(prec ) = 0.90439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7351
3.3693 3.3693 2.5802 1.7460 1.4494 1.0985 1.0985 1.2014 1.2014 1.2048
0.7930 0.7930 0.7760 0.7760 0.0156 0.5632 0.5632 0.6002 0.6002 0.4167
0.4167 0.5336 0.5199 0.4412 0.4139 0.1802 0.1802 0.3437 0.3437 0.3402
0.1824 0.1858 0.3206 0.2436 0.2436 0.2082 0.2390 0.2390 0.2490 0.2632
0.2852 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99679168
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399629.72082453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14166168
PAW double counting = 61917.40633335 -60296.80615567
entropy T*S EENTRO = 0.00724879
eigenvalues EBANDS = -2514.00042411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20117836 eV
energy without entropy = -415.20842715 energy(sigma->0) = -415.20359462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17905
total energy-change (2. order) :-0.6303741E+00 (-0.5129423E-02)
number of electron 674.0000009 magnetization 11.4935294
augmentation part 200.1114366 magnetization 9.5522552
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.057506 electrons x Angstroem
Tr[quadrupol] -14403.991635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 0.682636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77504E+00 rms(broyden)= 0.77504E+00
rms(prec ) = 0.84563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7492
3.5852 3.5852 2.7218 1.7418 1.4544 1.3677 1.1643 1.1643 0.9925 0.9925
0.6387 0.6387 0.8090 0.8090 0.7653 0.7653 0.0152 0.6604 0.5740 0.5740
0.5812 0.5812 0.4909 0.4242 0.4242 0.1881 0.1881 0.3570 0.3570 0.1790
0.1858 0.1946 0.3401 0.3262 0.3112 0.2560 0.2560 0.2830 0.2830 0.2345
0.2422 0.2487 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33474180
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399644.90587125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53424321
PAW double counting = 61913.59547845 -60293.09377525
entropy T*S EENTRO = 0.00787983
eigenvalues EBANDS = -2498.07843975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83155250 eV
energy without entropy = -415.83943233 energy(sigma->0) = -415.83417911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17804
total energy-change (2. order) :-0.1129418E+00 (-0.2287317E-02)
number of electron 674.0000009 magnetization 9.5106725
augmentation part 200.1129745 magnetization 7.7126686
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.000874 electrons x Angstroem
Tr[quadrupol] -14404.812028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75544E+00 rms(broyden)= 0.75544E+00
rms(prec ) = 0.81795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7661
3.7781 3.7781 2.8394 1.7441 1.4614 1.3701 0.8784 0.8784 1.1779 1.0872
1.0872 0.9960 0.8575 0.7928 0.7928 0.7833 0.0165 0.6714 0.5638 0.5638
0.5971 0.5971 0.4943 0.3876 0.3876 0.4116 0.4116 0.1924 0.1924 0.1820
0.1850 0.1915 0.3382 0.3236 0.3236 0.2195 0.2919 0.2919 0.2367 0.2472
0.2660 0.2660 0.2794 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66518035
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399656.98358416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41661560
PAW double counting = 61910.11303806 -60289.66278409
entropy T*S EENTRO = 0.00802654
eigenvalues EBANDS = -2485.27517704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94449428 eV
energy without entropy = -415.95252081 energy(sigma->0) = -415.94716979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.4237938E-01 (-0.5316687E-02)
number of electron 674.0000009 magnetization 6.3536968
augmentation part 200.1120619 magnetization 5.0237613
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.111344 electrons x Angstroem
Tr[quadrupol] -14406.388349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction -0.989519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69037E+00 rms(broyden)= 0.69037E+00
rms(prec ) = 0.74331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7660
3.8875 3.2346 2.1099 1.6567 1.4211 1.4211 1.2709 1.1254 1.1254 1.0608
0.9977 0.8355 0.8355 0.6906 0.6906 0.5949 0.5949 0.5031 0.5031 0.0582
0.5043 0.5043 0.4240 0.3852 0.3852 0.3263 0.3263 0.1736 0.3245 0.1859
0.1978 0.2980 0.2736 0.2736 0.2251 0.2251 0.2219 0.2385 0.2653 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66232021
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399685.01003287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39395178
PAW double counting = 61888.02949085 -60267.50592490
entropy T*S EENTRO = 0.01321394
eigenvalues EBANDS = -2456.34408312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98687366 eV
energy without entropy = -416.00008760 energy(sigma->0) = -415.99127830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1236138E+01 (-0.3273713E-01)
number of electron 674.0000009 magnetization 6.7287879
augmentation part 200.1398654 magnetization 5.6696513
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.345734 electrons x Angstroem
Tr[quadrupol] -14409.489020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003497 eV
added-field ion interaction -5.135650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43200E+00 rms(broyden)= 0.43198E+00
rms(prec ) = 0.51094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7526
3.9195 3.2603 2.0958 1.6677 1.3805 1.3805 1.2713 1.0266 1.0266 1.0427
1.0144 0.8505 0.8505 0.7022 0.7022 0.6043 0.6043 0.5351 0.5351 0.0668
0.5202 0.4391 0.4391 0.4077 0.4077 0.3569 0.3411 0.3235 0.1762 0.1836
0.2239 0.2239 0.1965 0.2147 0.2893 0.2893 0.2708 0.2708 0.2376 0.2537
0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.51305582
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399743.35944618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68746037
PAW double counting = 61765.87648674 -60144.58302473
entropy T*S EENTRO = 0.00805853
eigenvalues EBANDS = -2394.66751676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75073577 eV
energy without entropy = -414.75879430 energy(sigma->0) = -414.75342194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17910
total energy-change (2. order) :-0.6112700E+00 (-0.7486686E-02)
number of electron 674.0000009 magnetization 6.1777930
augmentation part 200.1454477 magnetization 5.1198975
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.242122 electrons x Angstroem
Tr[quadrupol] -14408.445502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001715 eV
added-field ion interaction -4.318969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36489E+00 rms(broyden)= 0.36488E+00
rms(prec ) = 0.39724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
3.8540 3.4354 2.1225 1.6827 1.3967 1.3967 0.9743 0.9743 1.1850 1.1006
1.1006 0.8770 0.8770 0.6709 0.6709 0.6934 0.6934 0.5711 0.5711 0.5240
0.5240 0.5303 0.0786 0.4389 0.4074 0.1552 0.3012 0.3012 0.1837 0.1938
0.1938 0.3384 0.3384 0.3163 0.2200 0.2275 0.2728 0.2728 0.2838 0.2838
0.2469 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.33151861
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399722.92574888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.94866406
PAW double counting = 61782.70170821 -60161.45019503
entropy T*S EENTRO = 0.01101619
eigenvalues EBANDS = -2415.75315934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36200574 eV
energy without entropy = -415.37302192 energy(sigma->0) = -415.36567780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17885
total energy-change (2. order) :-0.1252685E+00 (-0.2922923E-02)
number of electron 674.0000009 magnetization 5.0508922
augmentation part 200.1596229 magnetization 4.0425137
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.187950 electrons x Angstroem
Tr[quadrupol] -14407.745457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001033 eV
added-field ion interaction -3.913414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34958E+00 rms(broyden)= 0.34958E+00
rms(prec ) = 0.37591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7590
3.8741 3.5282 2.1111 1.6852 1.3848 1.3848 1.0231 1.0231 1.1875 1.1875
1.1753 0.8876 0.8617 0.8617 0.6998 0.6998 0.6373 0.6373 0.5530 0.5530
0.0758 0.5209 0.5112 0.3646 0.3646 0.4419 0.4066 0.1674 0.2122 0.2122
0.1771 0.1844 0.2041 0.3256 0.3256 0.3279 0.2869 0.2869 0.2428 0.2428
0.2534 0.2780 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73775485
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399704.33121477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75076329
PAW double counting = 61790.12426044 -60168.96123965
entropy T*S EENTRO = 0.00970377
eigenvalues EBANDS = -2434.59149267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48727428 eV
energy without entropy = -415.49697805 energy(sigma->0) = -415.49050887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17823
total energy-change (2. order) :-0.3609524E+00 (-0.2264312E-02)
number of electron 674.0000009 magnetization 4.2673731
augmentation part 200.1690182 magnetization 3.4197703
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.172693 electrons x Angstroem
Tr[quadrupol] -14407.136479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000872 eV
added-field ion interaction -5.656767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28525E+00 rms(broyden)= 0.28525E+00
rms(prec ) = 0.30887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7610
3.8294 3.4256 2.1099 1.7420 1.3889 1.3889 1.3197 1.3197 1.0257 1.0257
1.1236 0.9709 0.8678 0.8678 0.7468 0.6627 0.6627 0.5729 0.5729 0.6084
0.6084 0.0843 0.5300 0.4603 0.4603 0.4070 0.3643 0.3643 0.1532 0.1767
0.1840 0.1970 0.2207 0.2207 0.3351 0.3196 0.3196 0.2969 0.2722 0.2722
0.2423 0.2423 0.2535 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.99456262
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399690.03920773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31864282
PAW double counting = 61779.26134829 -60158.06698458
entropy T*S EENTRO = 0.00736694
eigenvalues EBANDS = -2447.09814550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84822671 eV
energy without entropy = -415.85559365 energy(sigma->0) = -415.85068235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17714
total energy-change (2. order) :-0.2506261E+00 (-0.1709271E-02)
number of electron 674.0000009 magnetization 2.8407224
augmentation part 200.1725601 magnetization 2.1069373
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.158117 electrons x Angstroem
Tr[quadrupol] -14406.865333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000731 eV
added-field ion interaction -5.179296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21232E+00 rms(broyden)= 0.21232E+00
rms(prec ) = 0.22780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7454
3.5914 2.3814 2.3814 1.6016 1.4179 1.3995 1.3995 0.7853 0.7853 1.0713
1.0713 0.7497 0.7497 0.8468 0.8468 0.6823 0.6373 0.6373 0.6412 0.5161
0.4592 0.4344 0.4344 0.1465 0.1553 0.3679 0.3375 0.3375 0.1834 0.1914
0.1979 0.3083 0.2870 0.2870 0.2194 0.2393 0.2393 0.2789 0.2606 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.47217536
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399682.51757672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04264377
PAW double counting = 61757.30001765 -60136.01919559
entropy T*S EENTRO = 0.00498474
eigenvalues EBANDS = -2455.15609249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09885282 eV
energy without entropy = -416.10383756 energy(sigma->0) = -416.10051440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17895
total energy-change (2. order) :-0.2232616E+00 (-0.4461181E-02)
number of electron 674.0000009 magnetization 1.8422974
augmentation part 200.1886197 magnetization 1.3883528
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.135188 electrons x Angstroem
Tr[quadrupol] -14406.497312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction -4.428225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14152E+00 rms(broyden)= 0.14152E+00
rms(prec ) = 0.15558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7518
3.6007 2.9833 2.2214 1.7472 1.4141 1.4141 1.3361 0.7875 0.7875 1.0638
1.0638 0.8513 0.8513 0.8254 0.8254 0.6785 0.6785 0.5844 0.5844 0.5394
0.5063 0.4598 0.3946 0.3946 0.1454 0.1559 0.1821 0.1911 0.1973 0.3380
0.3380 0.2191 0.2410 0.2410 0.3072 0.2954 0.2954 0.2568 0.2596 0.2856
0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.22344313
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399670.79414666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82025159
PAW double counting = 61724.30375202 -60102.97454396
entropy T*S EENTRO = 0.00332766
eigenvalues EBANDS = -2467.67838863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32211440 eV
energy without entropy = -416.32544207 energy(sigma->0) = -416.32322363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17496
total energy-change (2. order) :-0.4545240E+00 (-0.1755913E-02)
number of electron 674.0000009 magnetization 1.2738178
augmentation part 200.1943447 magnetization 0.9992298
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.105111 electrons x Angstroem
Tr[quadrupol] -14405.973112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000323 eV
added-field ion interaction -3.443047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13403E+00 rms(broyden)= 0.13403E+00
rms(prec ) = 0.15805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7637
4.0460 3.1886 2.1240 1.7592 1.4176 1.4176 1.2669 1.1440 1.1440 0.8036
0.8036 0.9390 0.8124 0.8124 0.8284 0.6843 0.6843 0.5937 0.5937 0.5766
0.4568 0.4568 0.5213 0.4504 0.1532 0.1532 0.3375 0.3375 0.3200 0.3056
0.3056 0.1828 0.1906 0.1974 0.2933 0.2803 0.2803 0.2212 0.2413 0.2413
0.2610 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.20883208
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399656.93854162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32766554
PAW double counting = 61727.98054867 -60106.72889114
entropy T*S EENTRO = 0.00199277
eigenvalues EBANDS = -2482.40243521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77663845 eV
energy without entropy = -416.77863122 energy(sigma->0) = -416.77730271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16378
total energy-change (2. order) :-0.1574912E+00 (-0.8483729E-03)
number of electron 674.0000009 magnetization 0.8474034
augmentation part 200.1897661 magnetization 0.6973867
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.107844 electrons x Angstroem
Tr[quadrupol] -14405.726434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction -3.532539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95959E-01 rms(broyden)= 0.95957E-01
rms(prec ) = 0.10857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7791
4.4674 3.1428 2.1314 1.7953 1.4384 1.4384 1.3142 1.1125 1.1125 0.8074
0.8074 1.1010 0.9064 0.8056 0.8056 0.8597 0.6942 0.6478 0.6478 0.5552
0.5552 0.5438 0.4726 0.4165 0.3802 0.1558 0.1558 0.3451 0.3451 0.1826
0.1906 0.2002 0.2108 0.3272 0.2412 0.2412 0.3130 0.2906 0.2906 0.2741
0.2741 0.2558 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11932297
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399651.90179267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16744339
PAW double counting = 61723.93699079 -60102.67485593
entropy T*S EENTRO = 0.00202989
eigenvalues EBANDS = -2487.35745853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93412964 eV
energy without entropy = -416.93615954 energy(sigma->0) = -416.93480628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16874
total energy-change (2. order) :-0.3136099E+00 (-0.1031163E-02)
number of electron 674.0000009 magnetization 0.6303577
augmentation part 200.1845523 magnetization 0.5804960
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.098807 electrons x Angstroem
Tr[quadrupol] -14405.309594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -2.646925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73767E-01 rms(broyden)= 0.73764E-01
rms(prec ) = 0.81461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7865
4.7480 3.1268 2.1200 1.7969 1.4674 1.4674 1.3724 1.2490 1.2490 1.0492
0.7362 0.7362 0.9880 0.8735 0.8735 0.8156 0.7474 0.6879 0.6763 0.5604
0.5604 0.5394 0.4629 0.4412 0.3880 0.3880 0.1552 0.1622 0.3568 0.1852
0.1935 0.1935 0.1935 0.3344 0.2380 0.2380 0.3137 0.2927 0.2927 0.2931
0.2759 0.2471 0.2630 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.00499214
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399644.66968850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86627537
PAW double counting = 61722.44137975 -60101.17656539
entropy T*S EENTRO = 0.00151877
eigenvalues EBANDS = -2495.48984214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24773955 eV
energy without entropy = -417.24925832 energy(sigma->0) = -417.24824581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16612
total energy-change (2. order) :-0.1925238E+00 (-0.1188759E-02)
number of electron 674.0000009 magnetization 0.4773545
augmentation part 200.1829566 magnetization 0.4679073
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.097664 electrons x Angstroem
Tr[quadrupol] -14405.021296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction -2.324924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47590E-01 rms(broyden)= 0.47587E-01
rms(prec ) = 0.52287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7751
4.4534 2.8958 1.6922 1.6922 1.4284 1.4077 1.4077 1.1937 1.1937 0.9824
0.9824 0.5599 0.5599 0.9089 0.8146 0.8146 0.6153 0.5956 0.5956 0.5488
0.5078 0.4321 0.1593 0.1593 0.3692 0.3540 0.3540 0.3441 0.1813 0.1948
0.1974 0.3098 0.3098 0.2719 0.2719 0.2315 0.2347 0.2713 0.2601 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32699907
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399639.27150432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68426978
PAW double counting = 61720.34116223 -60099.01614843
entropy T*S EENTRO = 0.00130389
eigenvalues EBANDS = -2501.28053601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44026332 eV
energy without entropy = -417.44156722 energy(sigma->0) = -417.44069796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15747
total energy-change (2. order) :-0.1030869E+00 (-0.5166080E-03)
number of electron 674.0000009 magnetization 0.1928083
augmentation part 200.1818949 magnetization 0.2010222
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.093720 electrons x Angstroem
Tr[quadrupol] -14404.721228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction -1.951407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36877E-01 rms(broyden)= 0.36875E-01
rms(prec ) = 0.39799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7873
4.8362 3.0407 1.7441 1.6852 1.4791 1.4791 1.4173 1.2445 1.2445 1.0107
1.0107 0.5618 0.5618 0.9077 0.8068 0.8068 0.6800 0.5995 0.5995 0.5528
0.5164 0.4304 0.3908 0.3908 0.1603 0.1621 0.3610 0.1801 0.2900 0.2900
0.3115 0.3115 0.3119 0.2954 0.2606 0.2537 0.2384 0.2309 0.2292 0.1970
0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70053874
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399633.55207744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58048509
PAW double counting = 61719.86270936 -60098.51819551
entropy T*S EENTRO = 0.00130321
eigenvalues EBANDS = -2507.39230416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54335025 eV
energy without entropy = -417.54465347 energy(sigma->0) = -417.54378466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15306
total energy-change (2. order) :-0.6508156E-01 (-0.4327756E-03)
number of electron 674.0000009 magnetization 0.1447929
augmentation part 200.1831444 magnetization 0.1944056
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.080963 electrons x Angstroem
Tr[quadrupol] -14404.299516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -1.927342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27880E-01 rms(broyden)= 0.27878E-01
rms(prec ) = 0.30343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7990
5.0138 3.0104 2.0705 1.6354 1.5543 1.5543 1.4737 1.1873 1.1873 1.0793
1.0793 0.5620 0.5620 0.8957 0.8411 0.8411 0.6956 0.6334 0.6026 0.6026
0.5517 0.5240 0.4300 0.1558 0.1558 0.3852 0.3755 0.3606 0.1800 0.1914
0.1962 0.2163 0.3218 0.3191 0.3042 0.2780 0.2780 0.2310 0.2381 0.2727
0.2514 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72466809
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399625.55278798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50693096
PAW double counting = 61716.94346661 -60095.55940821
entropy T*S EENTRO = 0.00067151
eigenvalues EBANDS = -2515.44616324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60843181 eV
energy without entropy = -417.60910332 energy(sigma->0) = -417.60865565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14543
total energy-change (2. order) :-0.4092097E-01 (-0.2861220E-03)
number of electron 674.0000009 magnetization 0.0762071
augmentation part 200.1822934 magnetization 0.1211576
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.073156 electrons x Angstroem
Tr[quadrupol] -14403.947684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction -1.959758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22940E-01 rms(broyden)= 0.22940E-01
rms(prec ) = 0.26118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8103
5.3805 3.0273 2.3095 1.6818 1.6818 1.4263 1.4263 1.2984 1.1851 1.1851
0.9437 0.9087 0.9087 0.5585 0.5585 0.8244 0.8244 0.6936 0.6048 0.6048
0.5501 0.5132 0.4339 0.3833 0.3833 0.3662 0.3662 0.1548 0.1548 0.1770
0.1845 0.1939 0.2087 0.3219 0.3086 0.3041 0.2790 0.2790 0.2286 0.2367
0.2510 0.2700 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69228733
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399619.48816824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46346466
PAW double counting = 61716.18163396 -60094.76723671
entropy T*S EENTRO = 0.00097883
eigenvalues EBANDS = -2521.50650307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64935278 eV
energy without entropy = -417.65033161 energy(sigma->0) = -417.64967906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13445
total energy-change (2. order) :-0.2453643E-01 (-0.1666997E-03)
number of electron 674.0000009 magnetization 0.0908121
augmentation part 200.1827091 magnetization 0.1356260
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.067082 electrons x Angstroem
Tr[quadrupol] -14403.603087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -1.997211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15989E-01 rms(broyden)= 0.15988E-01
rms(prec ) = 0.16864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
5.3732 3.0270 2.7345 1.7174 1.6765 1.3947 1.3947 1.3749 1.2480 1.2480
0.9538 0.9538 0.5526 0.5526 0.9127 0.8307 0.8307 0.6715 0.6642 0.6642
0.5335 0.5285 0.5285 0.4470 0.3817 0.3817 0.3613 0.1567 0.1567 0.3282
0.3282 0.1792 0.1792 0.1934 0.2072 0.3162 0.2805 0.2805 0.2884 0.2284
0.2340 0.2511 0.2670 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65486013
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399613.40804792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43278983
PAW double counting = 61717.02593053 -60095.60118048
entropy T*S EENTRO = 0.00080826
eigenvalues EBANDS = -2527.55324001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67388921 eV
energy without entropy = -417.67469747 energy(sigma->0) = -417.67415863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12507
total energy-change (2. order) :-0.1563380E-01 (-0.8149423E-04)
number of electron 674.0000009 magnetization 0.0914696
augmentation part 200.1831523 magnetization 0.1218223
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.062114 electrons x Angstroem
Tr[quadrupol] -14403.362525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -1.849291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14296E-01 rms(broyden)= 0.14296E-01
rms(prec ) = 0.15391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7875
3.8807 2.8786 2.4767 1.6852 1.5586 1.3722 1.3722 1.2677 1.0855 1.0855
0.8938 0.8938 0.8372 0.7579 0.7579 0.4875 0.4875 0.7593 0.6089 0.5740
0.4437 0.4437 0.3814 0.3814 0.3723 0.1696 0.1696 0.1764 0.3323 0.3323
0.2073 0.2154 0.2187 0.3252 0.2386 0.2479 0.2631 0.2907 0.2907 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80279858
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399609.06627189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41374564
PAW double counting = 61717.57852221 -60096.15003451
entropy T*S EENTRO = 0.00074192
eigenvalues EBANDS = -2532.04321539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68952301 eV
energy without entropy = -417.69026492 energy(sigma->0) = -417.68977031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12549
total energy-change (2. order) :-0.1779967E-01 (-0.8368990E-04)
number of electron 674.0000009 magnetization 0.1025996
augmentation part 200.1826668 magnetization 0.1225410
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.062188 electrons x Angstroem
Tr[quadrupol] -14403.132693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -2.037046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14766E-01 rms(broyden)= 0.14766E-01
rms(prec ) = 0.16308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8032
3.8009 3.8009 2.5970 1.6858 1.4211 1.4211 1.3628 1.3312 1.1281 1.1281
0.8920 0.8920 0.7616 0.7616 0.8112 0.8029 0.4876 0.4876 0.6135 0.5734
0.4659 0.4659 0.4129 0.4129 0.3712 0.1686 0.1742 0.1742 0.3336 0.3336
0.2083 0.2083 0.2190 0.3253 0.2321 0.2482 0.3094 0.2873 0.2873 0.2633
0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61504361
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399605.40839647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39323602
PAW double counting = 61717.39151996 -60095.96210783
entropy T*S EENTRO = 0.00085764
eigenvalues EBANDS = -2535.51166607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70732268 eV
energy without entropy = -417.70818032 energy(sigma->0) = -417.70760856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12146
total energy-change (2. order) :-0.2175134E-01 (-0.6113894E-04)
number of electron 674.0000009 magnetization 0.0538794
augmentation part 200.1833223 magnetization 0.0595699
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.056247 electrons x Angstroem
Tr[quadrupol] -14402.889504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000093 eV
added-field ion interaction -2.010272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10320E-01 rms(broyden)= 0.10319E-01
rms(prec ) = 0.11245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8302
4.2406 4.2406 2.6138 1.7761 1.4498 1.4498 1.3842 1.2863 1.2863 1.2434
0.9862 0.9076 0.7883 0.7883 0.4812 0.4812 0.8353 0.7930 0.6801 0.5990
0.5764 0.4355 0.4355 0.4065 0.3751 0.1672 0.1742 0.1742 0.3433 0.3317
0.3317 0.3251 0.2047 0.2047 0.2118 0.2240 0.3001 0.2483 0.2812 0.2812
0.2632 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.64183766
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399601.31979190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36928916
PAW double counting = 61717.05112782 -60095.61952267
entropy T*S EENTRO = 0.00070011
eigenvalues EBANDS = -2539.62690465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72907402 eV
energy without entropy = -417.72977413 energy(sigma->0) = -417.72930739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12470
total energy-change (2. order) :-0.5591325E-01 (-0.8435406E-04)
number of electron 674.0000009 magnetization 0.0142405
augmentation part 200.1842384 magnetization 0.0207595
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.051237 electrons x Angstroem
Tr[quadrupol] -14402.675885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -0.761095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78536E-02 rms(broyden)= 0.78533E-02
rms(prec ) = 0.84353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8681
6.0170 3.8884 2.6923 1.7775 1.6845 1.4110 1.4110 1.3632 1.2927 1.2927
1.0241 0.8843 0.8843 0.7972 0.7972 0.4715 0.4715 0.7526 0.7526 0.5999
0.5866 0.5014 0.4383 0.4383 0.4390 0.3727 0.1670 0.1748 0.1748 0.1881
0.2052 0.2106 0.2213 0.3317 0.3317 0.3298 0.3152 0.2999 0.2486 0.2637
0.2637 0.2830 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89103060
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399596.49296318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30898393
PAW double counting = 61716.78663486 -60095.36452976
entropy T*S EENTRO = 0.00086117
eigenvalues EBANDS = -2545.68919534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78498727 eV
energy without entropy = -417.78584844 energy(sigma->0) = -417.78527433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11493
total energy-change (2. order) :-0.5029028E-01 (-0.3865387E-04)
number of electron 674.0000009 magnetization 0.0036161
augmentation part 200.1843952 magnetization 0.0118062
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.049682 electrons x Angstroem
Tr[quadrupol] -14402.532927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -0.441530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59463E-02 rms(broyden)= 0.59460E-02
rms(prec ) = 0.63548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
7.4096 3.8177 2.6948 1.8662 1.7620 1.5328 1.3585 1.3585 1.3303 1.2772
1.0734 0.9144 0.9144 0.7965 0.7965 0.7795 0.7795 0.4696 0.4696 0.6947
0.5999 0.5644 0.4212 0.4212 0.4338 0.4008 0.3622 0.1652 0.1748 0.1748
0.1881 0.2049 0.2106 0.2204 0.3347 0.3254 0.3254 0.2474 0.2647 0.2647
0.3066 0.2993 0.2844 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21060052
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399593.94614730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25608938
PAW double counting = 61716.76587675 -60095.35240185
entropy T*S EENTRO = 0.00081684
eigenvalues EBANDS = -2548.54430233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83527755 eV
energy without entropy = -417.83609438 energy(sigma->0) = -417.83554983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.2647478E-01 (-0.1902403E-04)
number of electron 674.0000009 magnetization 0.0118119
augmentation part 200.1841785 magnetization 0.0175343
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.047802 electrons x Angstroem
Tr[quadrupol] -14402.433280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -0.424821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35005E-02 rms(broyden)= 0.35002E-02
rms(prec ) = 0.37111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9289
8.3279 3.4866 2.2911 2.0389 1.7214 1.5497 1.3668 1.3668 1.1103 1.1103
0.9451 0.8958 0.8141 0.8141 0.7345 0.7345 0.6714 0.4272 0.4272 0.5351
0.5351 0.3684 0.3684 0.1739 0.1868 0.1875 0.1875 0.2044 0.3754 0.3398
0.3398 0.3313 0.3313 0.2240 0.2491 0.2942 0.2669 0.2669 0.2745 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22731435
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399592.45724536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22759389
PAW double counting = 61717.20804939 -60095.79927722
entropy T*S EENTRO = 0.00083205
eigenvalues EBANDS = -2550.04320986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86175232 eV
energy without entropy = -417.86258437 energy(sigma->0) = -417.86202967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8984
total energy-change (2. order) :-0.7475576E-02 (-0.6502389E-05)
number of electron 674.0000009 magnetization 0.0206116
augmentation part 200.1842343 magnetization 0.0213311
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.047008 electrons x Angstroem
Tr[quadrupol] -14402.387964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -0.417763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37933E-02 rms(broyden)= 0.37931E-02
rms(prec ) = 0.41098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9399
8.9641 3.6478 2.2968 2.1187 1.7410 1.5342 1.3675 1.3675 1.1367 1.1367
0.9445 0.8785 0.8047 0.8047 0.7795 0.7795 0.6771 0.4325 0.4325 0.5380
0.5380 0.4151 0.4151 0.3945 0.1736 0.1856 0.1856 0.1840 0.3522 0.3522
0.2046 0.2293 0.2293 0.3137 0.3137 0.3132 0.2804 0.2804 0.2698 0.2604
0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.23437520
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399591.82645504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21898595
PAW double counting = 61717.78092841 -60096.37640436
entropy T*S EENTRO = 0.00085712
eigenvalues EBANDS = -2550.67570563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86922790 eV
energy without entropy = -417.87008502 energy(sigma->0) = -417.86951361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7973
total energy-change (2. order) :-0.2164228E-02 (-0.3547484E-05)
number of electron 674.0000009 magnetization 0.0223703
augmentation part 200.1839797 magnetization 0.0200193
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.046919 electrons x Angstroem
Tr[quadrupol] -14402.363847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -0.556959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20102E-02 rms(broyden)= 0.20099E-02
rms(prec ) = 0.22584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9637
9.8539 3.7246 2.4254 2.0796 1.7488 1.5381 1.3610 1.3610 1.2146 1.2146
0.9764 0.9764 0.8015 0.8015 0.8560 0.7848 0.6801 0.6481 0.4325 0.4325
0.5569 0.5028 0.3954 0.3954 0.1706 0.1832 0.1832 0.1946 0.1946 0.3669
0.3461 0.3341 0.3242 0.3242 0.2271 0.2271 0.2522 0.2952 0.2659 0.2659
0.2815 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09517885
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399591.69135792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21664959
PAW double counting = 61717.61296387 -60096.20680287
entropy T*S EENTRO = 0.00085226
eigenvalues EBANDS = -2550.67306635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87139213 eV
energy without entropy = -417.87224439 energy(sigma->0) = -417.87167621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7446
total energy-change (2. order) :-0.1536532E-02 (-0.2277425E-05)
number of electron 674.0000009 magnetization 0.0186568
augmentation part 200.1840434 magnetization 0.0151174
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.047023 electrons x Angstroem
Tr[quadrupol] -14402.341353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -0.698497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19235E-02 rms(broyden)= 0.19233E-02
rms(prec ) = 0.24687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9665
9.9878 3.7027 2.6365 2.0796 1.7391 1.5703 1.4704 1.3707 1.3707 1.1197
1.1197 0.9648 0.8026 0.8026 0.8547 0.4486 0.4486 0.7210 0.7210 0.6895
0.5540 0.5540 0.3971 0.3971 0.1918 0.1918 0.1706 0.1835 0.1835 0.2142
0.2142 0.3610 0.3610 0.3453 0.3332 0.3332 0.3271 0.2511 0.2653 0.2653
0.2820 0.2879 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95364063
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399591.54820079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21456644
PAW double counting = 61717.50694725 -60096.09914459
entropy T*S EENTRO = 0.00082639
eigenvalues EBANDS = -2550.67575445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87292866 eV
energy without entropy = -417.87375505 energy(sigma->0) = -417.87320412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6511
total energy-change (2. order) :-0.7752143E-03 (-0.6333371E-06)
number of electron 674.0000009 magnetization 0.0121154
augmentation part 200.1840243 magnetization 0.0088498
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.046490 electrons x Angstroem
Tr[quadrupol] -14402.330190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction -0.829283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11933E-02 rms(broyden)= 0.11930E-02
rms(prec ) = 0.13055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9765
10.2547 3.7704 2.8487 1.9068 1.8307 1.8307 1.5177 1.3600 1.3600 1.1367
1.1367 0.9516 0.9516 0.7871 0.7871 0.4656 0.4656 0.7351 0.7351 0.7085
0.6265 0.5465 0.5109 0.3902 0.3902 0.1656 0.1834 0.1834 0.1848 0.1848
0.3738 0.2001 0.2184 0.3336 0.3336 0.3362 0.3273 0.3092 0.2511 0.2601
0.2647 0.2933 0.2816 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82285598
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399591.53057412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21318577
PAW double counting = 61717.54358468 -60096.13533767
entropy T*S EENTRO = 0.00084114
eigenvalues EBANDS = -2550.56245010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87370387 eV
energy without entropy = -417.87454502 energy(sigma->0) = -417.87398425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5624
total energy-change (2. order) :-0.4996021E-03 (-0.3964750E-06)
number of electron 674.0000009 magnetization 0.0080049
augmentation part 200.1841140 magnetization 0.0059434
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.046622 electrons x Angstroem
Tr[quadrupol] -14402.321480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -0.970751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76104E-03 rms(broyden)= 0.76060E-03
rms(prec ) = 0.84133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9832
10.2781 3.4022 2.4624 2.1289 1.8077 1.4380 1.4380 1.3175 1.1739 1.1739
1.0588 0.9561 0.7978 0.7698 0.7698 0.6480 0.5784 0.5784 0.4236 0.4236
0.4588 0.4588 0.3862 0.1660 0.1877 0.1877 0.1889 0.1889 0.3544 0.3450
0.3450 0.2185 0.2185 0.3292 0.2540 0.2669 0.2669 0.3054 0.2955 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68138730
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399591.56485890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21260442
PAW double counting = 61717.46589662 -60096.05601903
entropy T*S EENTRO = 0.00083829
eigenvalues EBANDS = -2550.38824264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87420348 eV
energy without entropy = -417.87504177 energy(sigma->0) = -417.87448291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5679
total energy-change (2. order) :-0.2396212E-03 (-0.2146233E-06)
number of electron 674.0000009 magnetization 0.0071130
augmentation part 200.1841542 magnetization 0.0059971
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.047010 electrons x Angstroem
Tr[quadrupol] -14402.318589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -1.119088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71737E-03 rms(broyden)= 0.71690E-03
rms(prec ) = 0.79856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
10.4500 3.4106 2.7452 2.0892 1.8077 1.4471 1.4471 1.3517 1.1404 1.1404
1.0470 1.0470 0.7667 0.7667 0.7554 0.7161 0.6173 0.6173 0.4476 0.4476
0.4804 0.4158 0.4158 0.1668 0.1874 0.1874 0.1881 0.1881 0.2148 0.2148
0.3557 0.3467 0.3467 0.2536 0.2623 0.2782 0.2782 0.2904 0.3202 0.3202
0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53304978
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399591.71905924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21258279
PAW double counting = 61717.43779026 -60096.02694965
entropy T*S EENTRO = 0.00083926
eigenvalues EBANDS = -2550.08688674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87444310 eV
energy without entropy = -417.87528236 energy(sigma->0) = -417.87472285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3884
total energy-change (2. order) :-0.2066511E-03 (-0.1095524E-06)
number of electron 674.0000009 magnetization 0.0033422
augmentation part 200.1840989 magnetization 0.0022985
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.047316 electrons x Angstroem
Tr[quadrupol] -14402.312260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -1.267555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42690E-03 rms(broyden)= 0.42613E-03
rms(prec ) = 0.49838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
10.5267 3.2961 3.2961 2.0558 1.8681 1.5077 1.5077 1.3486 1.2596 1.1625
1.1625 1.0692 0.8983 0.7667 0.7667 0.7543 0.6044 0.6044 0.4582 0.4582
0.5436 0.4187 0.4187 0.1667 0.1863 0.1863 0.1860 0.1860 0.2089 0.2174
0.3660 0.3588 0.3425 0.3262 0.3262 0.3131 0.2536 0.2628 0.2895 0.2753
0.2806 0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.38458206
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399591.80070293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21252651
PAW double counting = 61717.44211025 -60096.03110776
entropy T*S EENTRO = 0.00083861
eigenvalues EBANDS = -2549.85708693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87464975 eV
energy without entropy = -417.87548835 energy(sigma->0) = -417.87492928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4294
total energy-change (2. order) :-0.2158677E-03 (-0.1559497E-06)
number of electron 674.0000009 magnetization 0.0016591
augmentation part 200.1840552 magnetization 0.0013972
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.047871 electrons x Angstroem
Tr[quadrupol] -14402.301420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -1.568062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30380E-03 rms(broyden)= 0.30273E-03
rms(prec ) = 0.40046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0017
10.5362 3.4293 3.4293 2.0773 1.8894 1.6418 1.3887 1.3887 1.3807 1.2333
1.2333 1.0625 0.9587 0.7571 0.7571 0.7652 0.7652 0.6413 0.4641 0.4641
0.5322 0.4627 0.4074 0.4074 0.1676 0.1848 0.1848 0.1850 0.1850 0.2095
0.2174 0.3564 0.3564 0.3399 0.3312 0.3312 0.2518 0.3047 0.3004 0.2639
0.2730 0.2730 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08407362
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399591.97473651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21263880
PAW double counting = 61717.43971285 -60096.02822779
entropy T*S EENTRO = 0.00083676
eigenvalues EBANDS = -2549.38335379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87486562 eV
energy without entropy = -417.87570238 energy(sigma->0) = -417.87514454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3890
total energy-change (2. order) :-0.1081438E-03 (-0.1000208E-06)
number of electron 674.0000009 magnetization 0.0013937
augmentation part 200.1840417 magnetization 0.0013992
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.048395 electrons x Angstroem
Tr[quadrupol] -14402.282072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction -2.018431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23945E-03 rms(broyden)= 0.23811E-03
rms(prec ) = 0.32648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
10.5530 3.5669 3.5669 2.0900 1.9387 1.7099 1.4898 1.4898 1.3260 1.2414
1.1199 1.0646 1.0646 0.8327 0.8327 0.7924 0.7924 0.6406 0.4605 0.4605
0.5315 0.5315 0.4394 0.4114 0.4114 0.1676 0.1849 0.1849 0.1849 0.1849
0.2083 0.2176 0.3549 0.3435 0.3435 0.3317 0.3317 0.2519 0.3047 0.3001
0.2619 0.2726 0.2726 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63370319
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399592.10726126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21278936
PAW double counting = 61717.43968521 -60096.02807356
entropy T*S EENTRO = 0.00083704
eigenvalues EBANDS = -2548.80084418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87497376 eV
energy without entropy = -417.87581080 energy(sigma->0) = -417.87525277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3439
total energy-change (2. order) :-0.6809191E-04 (-0.7008540E-07)
number of electron 674.0000009 magnetization 0.0009782
augmentation part 200.1840234 magnetization 0.0009150
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.048794 electrons x Angstroem
Tr[quadrupol] -14402.261062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction -2.471809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15506E-03 rms(broyden)= 0.15299E-03
rms(prec ) = 0.20583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
10.3575 3.5055 2.9585 2.0709 2.0709 1.4919 1.3873 1.1513 1.1513 1.0527
1.0527 0.9412 0.9412 0.7315 0.7315 0.6476 0.5744 0.5531 0.5531 0.4973
0.4973 0.4919 0.1678 0.1678 0.1897 0.1954 0.1954 0.2015 0.3870 0.3665
0.3403 0.3344 0.3344 0.2531 0.3170 0.3093 0.2670 0.2723 0.2790 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18032346
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399592.20306220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21290230
PAW double counting = 61717.44592542 -60096.03440624
entropy T*S EENTRO = 0.00083924
eigenvalues EBANDS = -2548.25175429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87504185 eV
energy without entropy = -417.87588110 energy(sigma->0) = -417.87532160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.2448303E-04 (-0.4088334E-07)
number of electron 674.0000009 magnetization 0.0010275
augmentation part 200.1840261 magnetization 0.0009789
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.049193 electrons x Angstroem
Tr[quadrupol] -14402.231597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction -3.079096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19845E-03 rms(broyden)= 0.19684E-03
rms(prec ) = 0.28644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0143
10.3590 3.7547 2.9725 2.1244 2.1244 1.7240 1.4601 1.2601 1.0522 1.0522
1.0450 1.0450 0.8633 0.7630 0.7630 0.6228 0.6228 0.6050 0.6050 0.5550
0.4613 0.4613 0.4698 0.1492 0.1776 0.1909 0.1938 0.1938 0.2055 0.3747
0.3631 0.3333 0.3333 0.2533 0.3286 0.3122 0.3122 0.2665 0.2750 0.2764
0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57303535
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399592.25716399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21299235
PAW double counting = 61717.44228312 -60096.03080039
entropy T*S EENTRO = 0.00083744
eigenvalues EBANDS = -2547.59044067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87506634 eV
energy without entropy = -417.87590378 energy(sigma->0) = -417.87534548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2700
total energy-change (2. order) :-0.7693736E-05 (-0.2130754E-07)
number of electron 674.0000009 magnetization 0.0010275
augmentation part 200.1840261 magnetization 0.0009789
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.049339 electrons x Angstroem
Tr[quadrupol] -14402.216817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction -3.382661 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26947002
Ewald energy TEWEN = 349693.82355714
-Hartree energ DENC = -399592.30340706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21308459
PAW double counting = 61717.44673836 -60096.03540811
entropy T*S EENTRO = 0.00083911
eigenvalues EBANDS = -2547.24058139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.87507403 eV
energy without entropy = -417.87591314 energy(sigma->0) = -417.87535373
--------------------------------------------------------------------------------------------------------
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 -73.8612 2 -73.8587 3 -73.8638 4 -73.8498 5 -73.8608
6 -73.8363 7 -73.8550 8 -73.8601 9 -73.8358 10 -73.8517
11 -73.8508 12 -73.8521 13 -73.8382 14 -73.8481 15 -73.8541
16 -73.8386 17 -74.3829 18 -74.3797 19 -74.3931 20 -74.3823
21 -74.3796 22 -74.3866 23 -74.3794 24 -74.3573 25 -74.3847
26 -74.3913 27 -74.3787 28 -74.3587 29 -74.3974 30 -74.3847
31 -74.3527 32 -74.3895 33 -74.3951 34 -74.3719 35 -74.4084
36 -74.3844 37 -74.3741 38 -74.3847 39 -74.3842 40 -74.3776
41 -74.3851 42 -74.3991 43 -74.3959 44 -74.3837 45 -74.3824
46 -74.3881 47 -74.3857 48 -74.3742 49 -73.9786 50 -73.8437
51 -74.1388 52 -73.8560 53 -73.8638 54 -73.8839 55 -73.8595
56 -73.8922 57 -73.8490 58 -73.8593 59 -73.8754 60 -73.8859
61 -73.8929 62 -73.8694 63 -73.9008 64 -73.8893 65 -40.8301
66 -40.6261 67 -39.8062 68 -40.5135 69 -77.5079 70 -77.0786
71 -76.1729 72 -76.4428 73 -94.6559
E-fermi : -0.2141 XC(G=0): -5.1651 alpha+bet : -5.3888
Fermi energy: -0.2141063101
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2053 1.00000
2 -21.9615 1.00000
3 -21.3752 1.00000
4 -20.6279 1.00000
5 -10.3699 1.00000
6 -9.8174 1.00000
7 -9.5756 1.00000
8 -9.2984 1.00000
9 -8.4467 1.00000
10 -7.9887 1.00000
11 -7.9831 1.00000
12 -7.9780 1.00000
13 -7.9752 1.00000
14 -7.9722 1.00000
15 -7.9687 1.00000
16 -7.3657 1.00000
17 -7.2875 1.00000
18 -7.2215 1.00000
19 -7.0547 1.00000
20 -7.0471 1.00000
21 -7.0443 1.00000
22 -6.9172 1.00000
23 -6.9070 1.00000
24 -6.9036 1.00000
25 -6.9016 1.00000
26 -6.8789 1.00000
27 -6.8755 1.00000
28 -6.8727 1.00000
29 -6.8710 1.00000
30 -6.8689 1.00000
31 -6.6249 1.00000
32 -6.4465 1.00000
33 -6.4405 1.00000
34 -6.4364 1.00000
35 -6.3929 1.00000
36 -6.3830 1.00000
37 -6.1575 1.00000
38 -6.1461 1.00000
39 -6.1428 1.00000
40 -6.1416 1.00000
41 -6.1348 1.00000
42 -6.1341 1.00000
43 -6.1330 1.00000
44 -6.1310 1.00000
45 -6.1303 1.00000
46 -6.1273 1.00000
47 -6.1269 1.00000
48 -6.1252 1.00000
49 -6.1221 1.00000
50 -6.1218 1.00000
51 -6.1185 1.00000
52 -6.0289 1.00000
53 -6.0229 1.00000
54 -6.0226 1.00000
55 -5.9884 1.00000
56 -5.9773 1.00000
57 -5.9710 1.00000
58 -5.9655 1.00000
59 -5.9648 1.00000
60 -5.9623 1.00000
61 -5.8363 1.00000
62 -5.7842 1.00000
63 -5.7763 1.00000
64 -5.7748 1.00000
65 -5.7708 1.00000
66 -5.7671 1.00000
67 -5.6814 1.00000
68 -5.6537 1.00000
69 -5.6487 1.00000
70 -5.6464 1.00000
71 -5.6430 1.00000
72 -5.6416 1.00000
73 -5.6071 1.00000
74 -5.3052 1.00000
75 -5.3000 1.00000
76 -5.2972 1.00000
77 -5.2942 1.00000
78 -5.2926 1.00000
79 -5.2906 1.00000
80 -5.2102 1.00000
81 -5.1932 1.00000
82 -5.1892 1.00000
83 -5.1560 1.00000
84 -5.1340 1.00000
85 -5.1335 1.00000
86 -5.1299 1.00000
87 -5.1270 1.00000
88 -5.1092 1.00000
89 -5.0975 1.00000
90 -5.0966 1.00000
91 -5.0918 1.00000
92 -5.0902 1.00000
93 -5.0846 1.00000
94 -5.0814 1.00000
95 -4.8372 1.00000
96 -4.6992 1.00000
97 -4.6808 1.00000
98 -4.6773 1.00000
99 -4.6688 1.00000
100 -4.6647 1.00000
101 -4.6531 1.00000
102 -4.6397 1.00000
103 -4.6352 1.00000
104 -4.6339 1.00000
105 -4.6277 1.00000
106 -4.6252 1.00000
107 -4.6220 1.00000
108 -4.6189 1.00000
109 -4.6170 1.00000
110 -4.6163 1.00000
111 -4.6099 1.00000
112 -4.6013 1.00000
113 -4.5514 1.00000
114 -4.4978 1.00000
115 -4.4937 1.00000
116 -4.4895 1.00000
117 -4.4840 1.00000
118 -4.4821 1.00000
119 -4.4268 1.00000
120 -4.2624 1.00000
121 -4.2157 1.00000
122 -4.2096 1.00000
123 -4.2041 1.00000
124 -4.1968 1.00000
125 -4.1928 1.00000
126 -4.1914 1.00000
127 -4.1871 1.00000
128 -4.1838 1.00000
129 -4.1417 1.00000
130 -4.1192 1.00000
131 -4.1150 1.00000
132 -4.1052 1.00000
133 -4.0668 1.00000
134 -4.0509 1.00000
135 -4.0449 1.00000
136 -4.0394 1.00000
137 -4.0359 1.00000
138 -4.0328 1.00000
139 -3.9998 1.00000
140 -3.9134 1.00000
141 -3.9041 1.00000
142 -3.8959 1.00000
143 -3.8947 1.00000
144 -3.8930 1.00000
145 -3.8829 1.00000
146 -3.8806 1.00000
147 -3.8776 1.00000
148 -3.8695 1.00000
149 -3.7704 1.00000
150 -3.7695 1.00000
151 -3.6686 1.00000
152 -3.6620 1.00000
153 -3.6591 1.00000
154 -3.6583 1.00000
155 -3.6526 1.00000
156 -3.6425 1.00000
157 -3.5818 1.00000
158 -3.5749 1.00000
159 -3.5698 1.00000
160 -3.5241 1.00000
161 -3.4292 1.00000
162 -3.4124 1.00000
163 -3.4115 1.00000
164 -3.4072 1.00000
165 -3.4064 1.00000
166 -3.3983 1.00000
167 -3.3457 1.00000
168 -3.3336 1.00000
169 -3.3116 1.00000
170 -3.3095 1.00000
171 -3.2992 1.00000
172 -3.2926 1.00000
173 -3.2895 1.00000
174 -3.2872 1.00000
175 -3.2445 1.00000
176 -3.2404 1.00000
177 -3.2260 1.00000
178 -3.2197 1.00000
179 -3.2165 1.00000
180 -3.2132 1.00000
181 -3.2101 1.00000
182 -3.2094 1.00000
183 -3.2075 1.00000
184 -3.2051 1.00000
185 -3.2037 1.00000
186 -3.2018 1.00000
187 -3.2012 1.00000
188 -3.1993 1.00000
189 -3.1969 1.00000
190 -3.1946 1.00000
191 -3.1914 1.00000
192 -3.1899 1.00000
193 -3.1862 1.00000
194 -3.1684 1.00000
195 -3.0821 1.00000
196 -3.0798 1.00000
197 -3.0747 1.00000
198 -3.0715 1.00000
199 -3.0676 1.00000
200 -3.0644 1.00000
201 -3.0313 1.00000
202 -3.0222 1.00000
203 -3.0131 1.00000
204 -2.9988 1.00000
205 -2.9940 1.00000
206 -2.9778 1.00000
207 -2.9522 1.00000
208 -2.9389 1.00000
209 -2.9204 1.00000
210 -2.9191 1.00000
211 -2.9051 1.00000
212 -2.8905 1.00000
213 -2.8870 1.00000
214 -2.8790 1.00000
215 -2.8752 1.00000
216 -2.8668 1.00000
217 -2.7911 1.00000
218 -2.5138 1.00000
219 -2.5094 1.00000
220 -2.5052 1.00000
221 -2.5004 1.00000
222 -2.4964 1.00000
223 -2.4903 1.00000
224 -2.4446 1.00000
225 -2.4382 1.00000
226 -2.4367 1.00000
227 -2.4351 1.00000
228 -2.4326 1.00000
229 -2.4306 1.00000
230 -2.4078 1.00000
231 -2.3696 1.00000
232 -2.3680 1.00000
233 -2.3618 1.00000
234 -2.3259 1.00000
235 -2.3145 1.00000
236 -2.2986 1.00000
237 -2.2342 1.00000
238 -2.2302 1.00000
239 -2.2255 1.00000
240 -2.2202 1.00000
241 -2.2192 1.00000
242 -2.2022 1.00000
243 -2.1537 1.00000
244 -2.1516 1.00000
245 -2.1476 1.00000
246 -2.1440 1.00000
247 -2.1229 1.00000
248 -2.0494 1.00000
249 -1.8655 1.00000
250 -1.8576 1.00000
251 -1.8516 1.00000
252 -1.8331 1.00000
253 -1.8312 1.00000
254 -1.8280 1.00000
255 -1.8015 1.00000
256 -1.7939 1.00000
257 -1.7917 1.00000
258 -1.7740 1.00000
259 -1.7661 1.00000
260 -1.7628 1.00000
261 -1.7598 1.00000
262 -1.7543 1.00000
263 -1.7388 1.00000
264 -1.7358 1.00000
265 -1.7311 1.00000
266 -1.7288 1.00000
267 -1.7228 1.00000
268 -1.7196 1.00000
269 -1.5648 1.00000
270 -1.5608 1.00000
271 -1.5573 1.00000
272 -1.5446 1.00000
273 -1.5355 1.00000
274 -1.5318 1.00000
275 -1.5126 1.00000
276 -1.5082 1.00000
277 -1.4948 1.00000
278 -1.4895 1.00000
279 -1.4794 1.00000
280 -1.4618 1.00000
281 -1.4443 1.00000
282 -1.4404 1.00000
283 -1.4360 1.00000
284 -1.4307 1.00000
285 -1.4126 1.00000
286 -1.3966 1.00000
287 -1.3906 1.00000
288 -1.2864 1.00000
289 -1.2810 1.00000
290 -1.2698 1.00000
291 -1.2660 1.00000
292 -1.2644 1.00000
293 -1.2578 1.00000
294 -1.2533 1.00000
295 -1.1729 1.00000
296 -1.1678 1.00000
297 -1.1592 1.00000
298 -0.9798 1.00000
299 -0.9761 1.00000
300 -0.9440 1.00000
301 -0.7813 1.00000
302 -0.7727 1.00000
303 -0.7549 1.00000
304 -0.7510 1.00000
305 -0.7473 1.00000
306 -0.7448 1.00000
307 -0.6901 1.00000
308 -0.6870 1.00000
309 -0.6580 1.00000
310 -0.5591 1.00000
311 -0.5527 1.00000
312 -0.5498 1.00000
313 -0.5413 1.00000
314 -0.5330 1.00000
315 -0.4789 1.00000
316 -0.4357 1.00000
317 -0.4256 1.00000
318 -0.3761 1.00002
319 -0.3531 1.00030
320 -0.3499 1.00042
321 -0.3438 1.00075
322 -0.2423 0.90328
323 -0.2386 0.86394
324 -0.1950 0.20067
325 -0.1905 0.14543
326 -0.1809 0.05294
327 -0.1756 0.01811
328 -0.1733 0.00598
329 -0.1698 -0.00900
330 -0.1683 -0.01419
331 -0.1670 -0.01812
332 -0.1655 -0.02193
333 -0.1631 -0.02708
334 -0.1584 -0.03326
335 -0.1416 -0.02977
336 -0.1166 -0.00938
337 -0.1149 -0.00839
338 -0.1135 -0.00768
339 0.0259 -0.00000
340 0.0423 -0.00000
341 0.0456 -0.00000
342 0.0512 -0.00000
343 0.0656 -0.00000
344 0.0677 -0.00000
345 0.0690 -0.00000
346 0.0716 -0.00000
347 0.0835 -0.00000
348 0.0848 -0.00000
349 0.0859 -0.00000
350 0.0902 -0.00000
351 0.0932 -0.00000
352 0.0973 -0.00000
353 0.2127 -0.00000
354 0.3542 -0.00000
355 0.3614 -0.00000
356 0.3716 -0.00000
357 0.4064 -0.00000
358 0.4068 -0.00000
359 0.4072 -0.00000
360 0.4804 -0.00000
361 0.7279 -0.00000
362 0.7338 -0.00000
363 0.7747 -0.00000
364 1.2779 0.00000
365 1.8472 0.00000
366 1.8498 0.00000
367 1.8532 0.00000
368 1.8545 0.00000
369 1.8561 0.00000
370 1.8562 0.00000
371 2.1095 0.00000
372 2.1178 0.00000
373 2.1474 0.00000
374 2.1497 0.00000
375 2.1634 0.00000
376 2.1786 0.00000
377 2.1841 0.00000
378 2.1924 0.00000
379 2.3254 0.00000
380 2.3773 0.00000
381 2.3799 0.00000
382 2.3906 0.00000
383 2.3938 0.00000
384 2.4047 0.00000
385 2.4317 0.00000
386 2.5237 0.00000
387 2.5268 0.00000
388 2.5528 0.00000
389 2.8558 0.00000
390 2.8606 0.00000
391 2.8686 0.00000
392 3.4559 0.00000
393 3.4826 0.00000
394 3.4907 0.00000
395 3.4974 0.00000
396 3.5252 0.00000
397 3.5862 0.00000
398 4.1965 0.00000
399 4.2882 0.00000
400 4.3561 0.00000
401 4.4606 0.00000
402 4.4748 0.00000
403 4.5582 0.00000
404 4.7522 0.00000
405 5.1426 0.00000
406 5.2498 0.00000
407 5.2743 0.00000
408 5.3114 0.00000
409 5.3246 0.00000
410 5.3620 0.00000
411 5.3808 0.00000
412 5.4129 0.00000
413 5.4770 0.00000
414 5.5101 0.00000
415 5.6627 0.00000
416 5.7951 0.00000
417 5.8501 0.00000
418 5.8619 0.00000
419 5.8814 0.00000
420 5.9200 0.00000
421 5.9911 0.00000
422 6.0192 0.00000
423 6.1219 0.00000
424 6.2631 0.00000
425 6.3135 0.00000
426 6.3853 0.00000
427 6.4061 0.00000
428 6.4366 0.00000
429 6.4620 0.00000
430 6.5359 0.00000
431 6.6784 0.00000
432 6.7947 0.00000
433 6.8131 0.00000
434 6.8585 0.00000
435 6.8872 0.00000
436 7.0311 0.00000
437 7.0457 0.00000
438 7.0875 0.00000
439 7.1068 0.00000
440 7.1556 0.00000
441 7.1642 0.00000
442 7.1700 0.00000
443 7.1903 0.00000
444 7.2269 0.00000
445 7.3140 0.00000
446 7.3819 0.00000
447 7.4292 0.00000
448 7.4698 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.2052 1.00000
2 -21.9613 1.00000
3 -21.3750 1.00000
4 -20.6279 1.00000
5 -10.3698 1.00000
6 -9.5824 1.00000
7 -9.5670 1.00000
8 -9.2982 1.00000
9 -8.8937 1.00000
10 -8.2866 1.00000
11 -8.2809 1.00000
12 -8.2064 1.00000
13 -7.5734 1.00000
14 -7.3989 1.00000
15 -7.3924 1.00000
16 -7.2705 1.00000
17 -7.2411 1.00000
18 -7.0906 1.00000
19 -7.0596 1.00000
20 -7.0558 1.00000
21 -7.0406 1.00000
22 -7.0273 1.00000
23 -6.8833 1.00000
24 -6.8768 1.00000
25 -6.8209 1.00000
26 -6.7237 1.00000
27 -6.7182 1.00000
28 -6.6961 1.00000
29 -6.6629 1.00000
30 -6.6530 1.00000
31 -6.6299 1.00000
32 -6.5410 1.00000
33 -6.5285 1.00000
34 -6.5114 1.00000
35 -6.4385 1.00000
36 -6.4362 1.00000
37 -6.4196 1.00000
38 -6.3941 1.00000
39 -6.3841 1.00000
40 -6.3293 1.00000
41 -6.3185 1.00000
42 -6.3133 1.00000
43 -6.2908 1.00000
44 -6.2866 1.00000
45 -6.1815 1.00000
46 -6.1730 1.00000
47 -6.1603 1.00000
48 -6.1174 1.00000
49 -6.0787 1.00000
50 -6.0745 1.00000
51 -6.0137 1.00000
52 -6.0070 1.00000
53 -5.9867 1.00000
54 -5.9748 1.00000
55 -5.9536 1.00000
56 -5.9448 1.00000
57 -5.9384 1.00000
58 -5.9198 1.00000
59 -5.9161 1.00000
60 -5.9145 1.00000
61 -5.9084 1.00000
62 -5.9018 1.00000
63 -5.8997 1.00000
64 -5.8964 1.00000
65 -5.8128 1.00000
66 -5.8078 1.00000
67 -5.7613 1.00000
68 -5.7407 1.00000
69 -5.7191 1.00000
70 -5.6731 1.00000
71 -5.6448 1.00000
72 -5.6162 1.00000
73 -5.5618 1.00000
74 -5.5482 1.00000
75 -5.5437 1.00000
76 -5.5067 1.00000
77 -5.4929 1.00000
78 -5.4873 1.00000
79 -5.3582 1.00000
80 -5.3551 1.00000
81 -5.2461 1.00000
82 -5.2381 1.00000
83 -5.1797 1.00000
84 -5.1732 1.00000
85 -5.1407 1.00000
86 -5.1216 1.00000
87 -5.1095 1.00000
88 -5.0342 1.00000
89 -5.0282 1.00000
90 -5.0072 1.00000
91 -5.0016 1.00000
92 -4.9829 1.00000
93 -4.9620 1.00000
94 -4.9434 1.00000
95 -4.9309 1.00000
96 -4.8947 1.00000
97 -4.8505 1.00000
98 -4.8356 1.00000
99 -4.8155 1.00000
100 -4.7779 1.00000
101 -4.7587 1.00000
102 -4.7338 1.00000
103 -4.7283 1.00000
104 -4.7094 1.00000
105 -4.7009 1.00000
106 -4.6610 1.00000
107 -4.6525 1.00000
108 -4.6292 1.00000
109 -4.5862 1.00000
110 -4.5736 1.00000
111 -4.5500 1.00000
112 -4.5255 1.00000
113 -4.5117 1.00000
114 -4.5031 1.00000
115 -4.4647 1.00000
116 -4.4573 1.00000
117 -4.4186 1.00000
118 -4.3333 1.00000
119 -4.3264 1.00000
120 -4.3151 1.00000
121 -4.2918 1.00000
122 -4.2824 1.00000
123 -4.2231 1.00000
124 -4.2102 1.00000
125 -4.1978 1.00000
126 -4.1324 1.00000
127 -4.1224 1.00000
128 -4.1202 1.00000
129 -4.1132 1.00000
130 -4.0864 1.00000
131 -4.0591 1.00000
132 -4.0210 1.00000
133 -4.0177 1.00000
134 -4.0139 1.00000
135 -4.0060 1.00000
136 -3.9961 1.00000
137 -3.9678 1.00000
138 -3.9460 1.00000
139 -3.9329 1.00000
140 -3.9166 1.00000
141 -3.9094 1.00000
142 -3.8906 1.00000
143 -3.8885 1.00000
144 -3.8515 1.00000
145 -3.8377 1.00000
146 -3.8062 1.00000
147 -3.7323 1.00000
148 -3.7235 1.00000
149 -3.7158 1.00000
150 -3.7101 1.00000
151 -3.7026 1.00000
152 -3.6977 1.00000
153 -3.6732 1.00000
154 -3.6383 1.00000
155 -3.6300 1.00000
156 -3.6127 1.00000
157 -3.5860 1.00000
158 -3.5803 1.00000
159 -3.5638 1.00000
160 -3.5571 1.00000
161 -3.5295 1.00000
162 -3.5175 1.00000
163 -3.5101 1.00000
164 -3.5057 1.00000
165 -3.4960 1.00000
166 -3.4879 1.00000
167 -3.4835 1.00000
168 -3.4555 1.00000
169 -3.4442 1.00000
170 -3.4383 1.00000
171 -3.3892 1.00000
172 -3.3838 1.00000
173 -3.3795 1.00000
174 -3.3580 1.00000
175 -3.3519 1.00000
176 -3.3423 1.00000
177 -3.3291 1.00000
178 -3.3190 1.00000
179 -3.3107 1.00000
180 -3.3005 1.00000
181 -3.2897 1.00000
182 -3.2503 1.00000
183 -3.2305 1.00000
184 -3.2202 1.00000
185 -3.2033 1.00000
186 -3.1908 1.00000
187 -3.1850 1.00000
188 -3.1667 1.00000
189 -3.1628 1.00000
190 -3.1498 1.00000
191 -3.1429 1.00000
192 -3.1383 1.00000
193 -3.1353 1.00000
194 -3.1182 1.00000
195 -3.1099 1.00000
196 -3.1043 1.00000
197 -3.0915 1.00000
198 -3.0542 1.00000
199 -3.0323 1.00000
200 -2.9645 1.00000
201 -2.9467 1.00000
202 -2.9381 1.00000
203 -2.9177 1.00000
204 -2.8700 1.00000
205 -2.8600 1.00000
206 -2.8410 1.00000
207 -2.8351 1.00000
208 -2.8201 1.00000
209 -2.8007 1.00000
210 -2.7334 1.00000
211 -2.7204 1.00000
212 -2.7161 1.00000
213 -2.7116 1.00000
214 -2.7039 1.00000
215 -2.5783 1.00000
216 -2.5681 1.00000
217 -2.5501 1.00000
218 -2.5459 1.00000
219 -2.5238 1.00000
220 -2.5149 1.00000
221 -2.4382 1.00000
222 -2.3960 1.00000
223 -2.3899 1.00000
224 -2.3857 1.00000
225 -2.3741 1.00000
226 -2.3732 1.00000
227 -2.3667 1.00000
228 -2.3643 1.00000
229 -2.3598 1.00000
230 -2.3450 1.00000
231 -2.3409 1.00000
232 -2.3314 1.00000
233 -2.2945 1.00000
234 -2.2803 1.00000
235 -2.2723 1.00000
236 -2.2575 1.00000
237 -2.2567 1.00000
238 -2.1823 1.00000
239 -2.1799 1.00000
240 -2.1646 1.00000
241 -2.1555 1.00000
242 -2.1262 1.00000
243 -2.1118 1.00000
244 -2.0941 1.00000
245 -2.0468 1.00000
246 -2.0014 1.00000
247 -1.9718 1.00000
248 -1.9620 1.00000
249 -1.9377 1.00000
250 -1.9263 1.00000
251 -1.9081 1.00000
252 -1.9016 1.00000
253 -1.8334 1.00000
254 -1.8173 1.00000
255 -1.7948 1.00000
256 -1.7793 1.00000
257 -1.7241 1.00000
258 -1.7128 1.00000
259 -1.6452 1.00000
260 -1.6192 1.00000
261 -1.6141 1.00000
262 -1.6011 1.00000
263 -1.5911 1.00000
264 -1.5799 1.00000
265 -1.5747 1.00000
266 -1.5303 1.00000
267 -1.5197 1.00000
268 -1.4432 1.00000
269 -1.4326 1.00000
270 -1.4076 1.00000
271 -1.4060 1.00000
272 -1.3954 1.00000
273 -1.3742 1.00000
274 -1.3582 1.00000
275 -1.3479 1.00000
276 -1.3297 1.00000
277 -1.3225 1.00000
278 -1.3168 1.00000
279 -1.3105 1.00000
280 -1.3066 1.00000
281 -1.2803 1.00000
282 -1.2660 1.00000
283 -1.2594 1.00000
284 -1.2375 1.00000
285 -1.2125 1.00000
286 -1.2112 1.00000
287 -1.1931 1.00000
288 -1.1686 1.00000
289 -1.1509 1.00000
290 -1.1096 1.00000
291 -1.1038 1.00000
292 -1.0703 1.00000
293 -1.0514 1.00000
294 -1.0497 1.00000
295 -1.0449 1.00000
296 -1.0364 1.00000
297 -1.0031 1.00000
298 -0.8965 1.00000
299 -0.8839 1.00000
300 -0.8567 1.00000
301 -0.8415 1.00000
302 -0.8315 1.00000
303 -0.8248 1.00000
304 -0.8073 1.00000
305 -0.7805 1.00000
306 -0.7645 1.00000
307 -0.7245 1.00000
308 -0.7075 1.00000
309 -0.6955 1.00000
310 -0.6598 1.00000
311 -0.6459 1.00000
312 -0.6419 1.00000
313 -0.6294 1.00000
314 -0.5934 1.00000
315 -0.5809 1.00000
316 -0.5793 1.00000
317 -0.5343 1.00000
318 -0.5283 1.00000
319 -0.5196 1.00000
320 -0.5026 1.00000
321 -0.4699 1.00000
322 -0.4622 1.00000
323 -0.4281 1.00000
324 -0.4198 1.00000
325 -0.4058 1.00000
326 -0.4004 1.00000
327 -0.3936 1.00000
328 -0.3814 1.00001
329 -0.3783 1.00002
330 -0.3504 1.00040
331 -0.3466 1.00058
332 -0.3343 1.00176
333 -0.3296 1.00260
334 -0.3208 1.00507
335 -0.3188 1.00582
336 -0.2719 1.03465
337 -0.2316 0.77632
338 -0.2080 0.39675
339 -0.2012 0.28869
340 -0.1881 0.11865
341 -0.1516 -0.03536
342 -0.1417 -0.02986
343 -0.1371 -0.02581
344 -0.1334 -0.02240
345 -0.1273 -0.01697
346 -0.1217 -0.01268
347 -0.0978 -0.00242
348 -0.0965 -0.00218
349 0.0216 -0.00000
350 0.0519 -0.00000
351 0.0599 -0.00000
352 0.0911 -0.00000
353 0.0997 -0.00000
354 0.1205 -0.00000
355 0.1293 -0.00000
356 0.1370 -0.00000
357 0.3239 -0.00000
358 0.4428 -0.00000
359 0.4606 -0.00000
360 0.4627 -0.00000
361 0.5577 -0.00000
362 0.5998 -0.00000
363 0.6437 -0.00000
364 0.6509 -0.00000
365 0.7228 -0.00000
366 1.2292 0.00000
367 1.3034 0.00000
368 1.3960 0.00000
369 1.4038 0.00000
370 1.4748 0.00000
371 1.5648 0.00000
372 1.6675 0.00000
373 1.7103 0.00000
374 1.7681 0.00000
375 1.7709 0.00000
376 1.8563 0.00000
377 1.9642 0.00000
378 2.0918 0.00000
379 2.1031 0.00000
380 2.2763 0.00000
381 2.2851 0.00000
382 2.7309 0.00000
383 2.7574 0.00000
384 2.7781 0.00000
385 2.8066 0.00000
386 2.9537 0.00000
387 3.0682 0.00000
388 3.3133 0.00000
389 3.3155 0.00000
390 3.3422 0.00000
391 3.3669 0.00000
392 3.7569 0.00000
393 3.7925 0.00000
394 3.8836 0.00000
395 3.9577 0.00000
396 4.0318 0.00000
397 4.0834 0.00000
398 4.1136 0.00000
399 4.2399 0.00000
400 4.2579 0.00000
401 4.6966 0.00000
402 4.9949 0.00000
403 5.0460 0.00000
404 5.0524 0.00000
405 5.1679 0.00000
406 5.1920 0.00000
407 5.2616 0.00000
408 5.3111 0.00000
409 5.3793 0.00000
410 5.4037 0.00000
411 5.4533 0.00000
412 5.5154 0.00000
413 5.5666 0.00000
414 5.6735 0.00000
415 5.7419 0.00000
416 5.7733 0.00000
417 5.8658 0.00000
418 5.8911 0.00000
419 5.9334 0.00000
420 5.9682 0.00000
421 5.9816 0.00000
422 5.9854 0.00000
423 5.9964 0.00000
424 6.0351 0.00000
425 6.0639 0.00000
426 6.1218 0.00000
427 6.1368 0.00000
428 6.2383 0.00000
429 6.3146 0.00000
430 6.4334 0.00000
431 6.4911 0.00000
432 6.5245 0.00000
433 6.6181 0.00000
434 6.6865 0.00000
435 6.7136 0.00000
436 6.7557 0.00000
437 6.7755 0.00000
438 6.7921 0.00000
439 6.8054 0.00000
440 6.8525 0.00000
441 6.8727 0.00000
442 6.9111 0.00000
443 6.9276 0.00000
444 6.9455 0.00000
445 6.9710 0.00000
446 7.1066 0.00000
447 7.2481 0.00000
448 7.2715 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2052 1.00000
2 -21.9613 1.00000
3 -21.3751 1.00000
4 -20.6279 1.00000
5 -10.3698 1.00000
6 -9.5826 1.00000
7 -9.5667 1.00000
8 -9.2982 1.00000
9 -8.8939 1.00000
10 -8.2867 1.00000
11 -8.2805 1.00000
12 -8.2065 1.00000
13 -7.5725 1.00000
14 -7.3995 1.00000
15 -7.3917 1.00000
16 -7.2675 1.00000
17 -7.2505 1.00000
18 -7.0926 1.00000
19 -7.0608 1.00000
20 -7.0566 1.00000
21 -7.0368 1.00000
22 -7.0233 1.00000
23 -6.8801 1.00000
24 -6.8766 1.00000
25 -6.8210 1.00000
26 -6.7257 1.00000
27 -6.7158 1.00000
28 -6.6948 1.00000
29 -6.6628 1.00000
30 -6.6528 1.00000
31 -6.6282 1.00000
32 -6.5413 1.00000
33 -6.5297 1.00000
34 -6.5155 1.00000
35 -6.4391 1.00000
36 -6.4361 1.00000
37 -6.4224 1.00000
38 -6.3960 1.00000
39 -6.3845 1.00000
40 -6.3311 1.00000
41 -6.3190 1.00000
42 -6.3111 1.00000
43 -6.2906 1.00000
44 -6.2853 1.00000
45 -6.1823 1.00000
46 -6.1732 1.00000
47 -6.1620 1.00000
48 -6.1158 1.00000
49 -6.0740 1.00000
50 -6.0726 1.00000
51 -6.0189 1.00000
52 -6.0062 1.00000
53 -5.9833 1.00000
54 -5.9752 1.00000
55 -5.9537 1.00000
56 -5.9444 1.00000
57 -5.9392 1.00000
58 -5.9208 1.00000
59 -5.9152 1.00000
60 -5.9133 1.00000
61 -5.9050 1.00000
62 -5.9023 1.00000
63 -5.8998 1.00000
64 -5.8939 1.00000
65 -5.8152 1.00000
66 -5.8056 1.00000
67 -5.7647 1.00000
68 -5.7416 1.00000
69 -5.7215 1.00000
70 -5.6727 1.00000
71 -5.6443 1.00000
72 -5.6169 1.00000
73 -5.5616 1.00000
74 -5.5447 1.00000
75 -5.5436 1.00000
76 -5.5051 1.00000
77 -5.4933 1.00000
78 -5.4895 1.00000
79 -5.3598 1.00000
80 -5.3562 1.00000
81 -5.2459 1.00000
82 -5.2394 1.00000
83 -5.1783 1.00000
84 -5.1706 1.00000
85 -5.1353 1.00000
86 -5.1208 1.00000
87 -5.1163 1.00000
88 -5.0364 1.00000
89 -5.0293 1.00000
90 -5.0118 1.00000
91 -5.0013 1.00000
92 -4.9702 1.00000
93 -4.9627 1.00000
94 -4.9340 1.00000
95 -4.9284 1.00000
96 -4.9172 1.00000
97 -4.8442 1.00000
98 -4.8362 1.00000
99 -4.8059 1.00000
100 -4.7784 1.00000
101 -4.7640 1.00000
102 -4.7361 1.00000
103 -4.7268 1.00000
104 -4.7075 1.00000
105 -4.7036 1.00000
106 -4.6764 1.00000
107 -4.6542 1.00000
108 -4.6101 1.00000
109 -4.5834 1.00000
110 -4.5755 1.00000
111 -4.5512 1.00000
112 -4.5415 1.00000
113 -4.5144 1.00000
114 -4.4987 1.00000
115 -4.4653 1.00000
116 -4.4568 1.00000
117 -4.4174 1.00000
118 -4.3360 1.00000
119 -4.3264 1.00000
120 -4.3147 1.00000
121 -4.2957 1.00000
122 -4.2779 1.00000
123 -4.2293 1.00000
124 -4.2078 1.00000
125 -4.1835 1.00000
126 -4.1319 1.00000
127 -4.1220 1.00000
128 -4.1173 1.00000
129 -4.1005 1.00000
130 -4.0834 1.00000
131 -4.0743 1.00000
132 -4.0238 1.00000
133 -4.0149 1.00000
134 -4.0142 1.00000
135 -4.0098 1.00000
136 -3.9988 1.00000
137 -3.9652 1.00000
138 -3.9448 1.00000
139 -3.9326 1.00000
140 -3.9197 1.00000
141 -3.9060 1.00000
142 -3.8922 1.00000
143 -3.8826 1.00000
144 -3.8441 1.00000
145 -3.8261 1.00000
146 -3.8193 1.00000
147 -3.7286 1.00000
148 -3.7234 1.00000
149 -3.7150 1.00000
150 -3.7114 1.00000
151 -3.7021 1.00000
152 -3.6993 1.00000
153 -3.6715 1.00000
154 -3.6372 1.00000
155 -3.6308 1.00000
156 -3.6138 1.00000
157 -3.5866 1.00000
158 -3.5814 1.00000
159 -3.5635 1.00000
160 -3.5576 1.00000
161 -3.5307 1.00000
162 -3.5188 1.00000
163 -3.5139 1.00000
164 -3.5039 1.00000
165 -3.4968 1.00000
166 -3.4894 1.00000
167 -3.4825 1.00000
168 -3.4597 1.00000
169 -3.4478 1.00000
170 -3.4381 1.00000
171 -3.3907 1.00000
172 -3.3852 1.00000
173 -3.3695 1.00000
174 -3.3590 1.00000
175 -3.3549 1.00000
176 -3.3436 1.00000
177 -3.3309 1.00000
178 -3.3260 1.00000
179 -3.3118 1.00000
180 -3.3007 1.00000
181 -3.2952 1.00000
182 -3.2438 1.00000
183 -3.2345 1.00000
184 -3.2214 1.00000
185 -3.2008 1.00000
186 -3.1960 1.00000
187 -3.1874 1.00000
188 -3.1648 1.00000
189 -3.1635 1.00000
190 -3.1470 1.00000
191 -3.1422 1.00000
192 -3.1374 1.00000
193 -3.1317 1.00000
194 -3.1168 1.00000
195 -3.1137 1.00000
196 -3.1041 1.00000
197 -3.0914 1.00000
198 -3.0549 1.00000
199 -3.0320 1.00000
200 -2.9606 1.00000
201 -2.9432 1.00000
202 -2.9354 1.00000
203 -2.9324 1.00000
204 -2.8706 1.00000
205 -2.8547 1.00000
206 -2.8475 1.00000
207 -2.8268 1.00000
208 -2.8226 1.00000
209 -2.7901 1.00000
210 -2.7324 1.00000
211 -2.7184 1.00000
212 -2.7130 1.00000
213 -2.7106 1.00000
214 -2.7035 1.00000
215 -2.5777 1.00000
216 -2.5686 1.00000
217 -2.5533 1.00000
218 -2.5459 1.00000
219 -2.5308 1.00000
220 -2.5169 1.00000
221 -2.4419 1.00000
222 -2.3960 1.00000
223 -2.3923 1.00000
224 -2.3826 1.00000
225 -2.3789 1.00000
226 -2.3741 1.00000
227 -2.3694 1.00000
228 -2.3652 1.00000
229 -2.3598 1.00000
230 -2.3479 1.00000
231 -2.3345 1.00000
232 -2.3290 1.00000
233 -2.2957 1.00000
234 -2.2808 1.00000
235 -2.2686 1.00000
236 -2.2602 1.00000
237 -2.2539 1.00000
238 -2.1792 1.00000
239 -2.1745 1.00000
240 -2.1663 1.00000
241 -2.1636 1.00000
242 -2.1228 1.00000
243 -2.1099 1.00000
244 -2.0912 1.00000
245 -2.0412 1.00000
246 -2.0039 1.00000
247 -1.9711 1.00000
248 -1.9676 1.00000
249 -1.9365 1.00000
250 -1.9248 1.00000
251 -1.9088 1.00000
252 -1.8997 1.00000
253 -1.8290 1.00000
254 -1.8238 1.00000
255 -1.7955 1.00000
256 -1.7813 1.00000
257 -1.7199 1.00000
258 -1.7152 1.00000
259 -1.6405 1.00000
260 -1.6243 1.00000
261 -1.6152 1.00000
262 -1.5984 1.00000
263 -1.5871 1.00000
264 -1.5779 1.00000
265 -1.5753 1.00000
266 -1.5326 1.00000
267 -1.5206 1.00000
268 -1.4444 1.00000
269 -1.4303 1.00000
270 -1.4090 1.00000
271 -1.4015 1.00000
272 -1.3974 1.00000
273 -1.3755 1.00000
274 -1.3560 1.00000
275 -1.3520 1.00000
276 -1.3325 1.00000
277 -1.3268 1.00000
278 -1.3168 1.00000
279 -1.3105 1.00000
280 -1.3039 1.00000
281 -1.2801 1.00000
282 -1.2684 1.00000
283 -1.2619 1.00000
284 -1.2377 1.00000
285 -1.2130 1.00000
286 -1.2093 1.00000
287 -1.1952 1.00000
288 -1.1708 1.00000
289 -1.1423 1.00000
290 -1.1082 1.00000
291 -1.1057 1.00000
292 -1.0702 1.00000
293 -1.0504 1.00000
294 -1.0480 1.00000
295 -1.0442 1.00000
296 -1.0371 1.00000
297 -1.0095 1.00000
298 -0.8979 1.00000
299 -0.8844 1.00000
300 -0.8540 1.00000
301 -0.8414 1.00000
302 -0.8286 1.00000
303 -0.8249 1.00000
304 -0.8075 1.00000
305 -0.7816 1.00000
306 -0.7624 1.00000
307 -0.7288 1.00000
308 -0.7101 1.00000
309 -0.6946 1.00000
310 -0.6599 1.00000
311 -0.6440 1.00000
312 -0.6430 1.00000
313 -0.6273 1.00000
314 -0.5942 1.00000
315 -0.5814 1.00000
316 -0.5762 1.00000
317 -0.5330 1.00000
318 -0.5269 1.00000
319 -0.5202 1.00000
320 -0.5053 1.00000
321 -0.4695 1.00000
322 -0.4628 1.00000
323 -0.4285 1.00000
324 -0.4247 1.00000
325 -0.4040 1.00000
326 -0.4007 1.00000
327 -0.3921 1.00000
328 -0.3812 1.00001
329 -0.3792 1.00002
330 -0.3500 1.00042
331 -0.3455 1.00064
332 -0.3331 1.00195
333 -0.3325 1.00205
334 -0.3197 1.00548
335 -0.3146 1.00773
336 -0.2686 1.03208
337 -0.2306 0.76319
338 -0.2054 0.35498
339 -0.1997 0.26654
340 -0.1864 0.10143
341 -0.1500 -0.03500
342 -0.1412 -0.02950
343 -0.1373 -0.02598
344 -0.1322 -0.02132
345 -0.1284 -0.01790
346 -0.1257 -0.01569
347 -0.0985 -0.00257
348 -0.0961 -0.00212
349 0.0198 -0.00000
350 0.0494 -0.00000
351 0.0600 -0.00000
352 0.0904 -0.00000
353 0.1000 -0.00000
354 0.1202 -0.00000
355 0.1292 -0.00000
356 0.1369 -0.00000
357 0.3267 -0.00000
358 0.4425 -0.00000
359 0.4604 -0.00000
360 0.4620 -0.00000
361 0.5568 -0.00000
362 0.6010 -0.00000
363 0.6433 -0.00000
364 0.6531 -0.00000
365 0.7265 -0.00000
366 1.2301 0.00000
367 1.3019 0.00000
368 1.3949 0.00000
369 1.4034 0.00000
370 1.4787 0.00000
371 1.5609 0.00000
372 1.6650 0.00000
373 1.7107 0.00000
374 1.7682 0.00000
375 1.7706 0.00000
376 1.8529 0.00000
377 1.9702 0.00000
378 2.0940 0.00000
379 2.0991 0.00000
380 2.2773 0.00000
381 2.2817 0.00000
382 2.7289 0.00000
383 2.7635 0.00000
384 2.7727 0.00000
385 2.8094 0.00000
386 2.9585 0.00000
387 3.0527 0.00000
388 3.3141 0.00000
389 3.3158 0.00000
390 3.3445 0.00000
391 3.3627 0.00000
392 3.7516 0.00000
393 3.7919 0.00000
394 3.9142 0.00000
395 3.9473 0.00000
396 4.0193 0.00000
397 4.0846 0.00000
398 4.1262 0.00000
399 4.2415 0.00000
400 4.2567 0.00000
401 4.6757 0.00000
402 5.0335 0.00000
403 5.0467 0.00000
404 5.0556 0.00000
405 5.1093 0.00000
406 5.1961 0.00000
407 5.2511 0.00000
408 5.3472 0.00000
409 5.3875 0.00000
410 5.4233 0.00000
411 5.4520 0.00000
412 5.5162 0.00000
413 5.5860 0.00000
414 5.7047 0.00000
415 5.7274 0.00000
416 5.7740 0.00000
417 5.8304 0.00000
418 5.9077 0.00000
419 5.9460 0.00000
420 5.9714 0.00000
421 5.9779 0.00000
422 5.9882 0.00000
423 5.9975 0.00000
424 6.0246 0.00000
425 6.0519 0.00000
426 6.0674 0.00000
427 6.1269 0.00000
428 6.1999 0.00000
429 6.3374 0.00000
430 6.4532 0.00000
431 6.4749 0.00000
432 6.5238 0.00000
433 6.5763 0.00000
434 6.6536 0.00000
435 6.7059 0.00000
436 6.7484 0.00000
437 6.7692 0.00000
438 6.7918 0.00000
439 6.8208 0.00000
440 6.8573 0.00000
441 6.8909 0.00000
442 6.9332 0.00000
443 6.9386 0.00000
444 6.9730 0.00000
445 7.0053 0.00000
446 7.1149 0.00000
447 7.2037 0.00000
448 7.2423 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.2051 1.00000
2 -21.9613 1.00000
3 -21.3751 1.00000
4 -20.6280 1.00000
5 -10.3698 1.00000
6 -9.5841 1.00000
7 -9.5655 1.00000
8 -9.2984 1.00000
9 -8.8939 1.00000
10 -8.2844 1.00000
11 -8.2818 1.00000
12 -8.2066 1.00000
13 -7.5744 1.00000
14 -7.3962 1.00000
15 -7.3930 1.00000
16 -7.2771 1.00000
17 -7.2338 1.00000
18 -7.0891 1.00000
19 -7.0612 1.00000
20 -7.0560 1.00000
21 -7.0437 1.00000
22 -7.0277 1.00000
23 -6.8856 1.00000
24 -6.8739 1.00000
25 -6.8214 1.00000
26 -6.7230 1.00000
27 -6.7187 1.00000
28 -6.6986 1.00000
29 -6.6629 1.00000
30 -6.6520 1.00000
31 -6.6259 1.00000
32 -6.5411 1.00000
33 -6.5363 1.00000
34 -6.5078 1.00000
35 -6.4382 1.00000
36 -6.4353 1.00000
37 -6.4200 1.00000
38 -6.3940 1.00000
39 -6.3840 1.00000
40 -6.3270 1.00000
41 -6.3193 1.00000
42 -6.3138 1.00000
43 -6.2922 1.00000
44 -6.2894 1.00000
45 -6.1783 1.00000
46 -6.1758 1.00000
47 -6.1586 1.00000
48 -6.1130 1.00000
49 -6.0809 1.00000
50 -6.0735 1.00000
51 -6.0080 1.00000
52 -6.0046 1.00000
53 -5.9875 1.00000
54 -5.9743 1.00000
55 -5.9530 1.00000
56 -5.9465 1.00000
57 -5.9307 1.00000
58 -5.9237 1.00000
59 -5.9187 1.00000
60 -5.9135 1.00000
61 -5.9092 1.00000
62 -5.9007 1.00000
63 -5.8983 1.00000
64 -5.8964 1.00000
65 -5.8133 1.00000
66 -5.8088 1.00000
67 -5.7624 1.00000
68 -5.7400 1.00000
69 -5.7263 1.00000
70 -5.6745 1.00000
71 -5.6479 1.00000
72 -5.6103 1.00000
73 -5.5636 1.00000
74 -5.5479 1.00000
75 -5.5428 1.00000
76 -5.5025 1.00000
77 -5.4937 1.00000
78 -5.4894 1.00000
79 -5.3570 1.00000
80 -5.3547 1.00000
81 -5.2445 1.00000
82 -5.2383 1.00000
83 -5.1895 1.00000
84 -5.1779 1.00000
85 -5.1360 1.00000
86 -5.1215 1.00000
87 -5.1105 1.00000
88 -5.0389 1.00000
89 -5.0289 1.00000
90 -5.0119 1.00000
91 -5.0018 1.00000
92 -4.9759 1.00000
93 -4.9625 1.00000
94 -4.9379 1.00000
95 -4.9286 1.00000
96 -4.8960 1.00000
97 -4.8652 1.00000
98 -4.8352 1.00000
99 -4.8085 1.00000
100 -4.7783 1.00000
101 -4.7422 1.00000
102 -4.7347 1.00000
103 -4.7237 1.00000
104 -4.7076 1.00000
105 -4.7019 1.00000
106 -4.6631 1.00000
107 -4.6503 1.00000
108 -4.6230 1.00000
109 -4.5862 1.00000
110 -4.5729 1.00000
111 -4.5540 1.00000
112 -4.5492 1.00000
113 -4.5143 1.00000
114 -4.5000 1.00000
115 -4.4668 1.00000
116 -4.4530 1.00000
117 -4.4140 1.00000
118 -4.3405 1.00000
119 -4.3275 1.00000
120 -4.3203 1.00000
121 -4.2938 1.00000
122 -4.2770 1.00000
123 -4.2298 1.00000
124 -4.2073 1.00000
125 -4.1760 1.00000
126 -4.1324 1.00000
127 -4.1188 1.00000
128 -4.1174 1.00000
129 -4.1056 1.00000
130 -4.0841 1.00000
131 -4.0730 1.00000
132 -4.0237 1.00000
133 -4.0179 1.00000
134 -4.0139 1.00000
135 -4.0049 1.00000
136 -3.9955 1.00000
137 -3.9578 1.00000
138 -3.9410 1.00000
139 -3.9376 1.00000
140 -3.9176 1.00000
141 -3.9110 1.00000
142 -3.8941 1.00000
143 -3.8905 1.00000
144 -3.8538 1.00000
145 -3.8402 1.00000
146 -3.8108 1.00000
147 -3.7312 1.00000
148 -3.7207 1.00000
149 -3.7156 1.00000
150 -3.7087 1.00000
151 -3.7016 1.00000
152 -3.6982 1.00000
153 -3.6718 1.00000
154 -3.6320 1.00000
155 -3.6301 1.00000
156 -3.6103 1.00000
157 -3.5891 1.00000
158 -3.5840 1.00000
159 -3.5665 1.00000
160 -3.5579 1.00000
161 -3.5294 1.00000
162 -3.5186 1.00000
163 -3.5165 1.00000
164 -3.5113 1.00000
165 -3.4929 1.00000
166 -3.4915 1.00000
167 -3.4848 1.00000
168 -3.4625 1.00000
169 -3.4455 1.00000
170 -3.4394 1.00000
171 -3.3914 1.00000
172 -3.3880 1.00000
173 -3.3701 1.00000
174 -3.3564 1.00000
175 -3.3524 1.00000
176 -3.3399 1.00000
177 -3.3334 1.00000
178 -3.3255 1.00000
179 -3.3135 1.00000
180 -3.2985 1.00000
181 -3.2918 1.00000
182 -3.2461 1.00000
183 -3.2364 1.00000
184 -3.2216 1.00000
185 -3.1983 1.00000
186 -3.1890 1.00000
187 -3.1864 1.00000
188 -3.1693 1.00000
189 -3.1572 1.00000
190 -3.1510 1.00000
191 -3.1422 1.00000
192 -3.1362 1.00000
193 -3.1306 1.00000
194 -3.1123 1.00000
195 -3.1058 1.00000
196 -3.1033 1.00000
197 -3.0877 1.00000
198 -3.0674 1.00000
199 -3.0320 1.00000
200 -2.9518 1.00000
201 -2.9486 1.00000
202 -2.9362 1.00000
203 -2.9268 1.00000
204 -2.8695 1.00000
205 -2.8614 1.00000
206 -2.8460 1.00000
207 -2.8259 1.00000
208 -2.8185 1.00000
209 -2.8045 1.00000
210 -2.7335 1.00000
211 -2.7208 1.00000
212 -2.7187 1.00000
213 -2.7100 1.00000
214 -2.7036 1.00000
215 -2.5798 1.00000
216 -2.5718 1.00000
217 -2.5466 1.00000
218 -2.5456 1.00000
219 -2.5363 1.00000
220 -2.5074 1.00000
221 -2.4445 1.00000
222 -2.3956 1.00000
223 -2.3875 1.00000
224 -2.3838 1.00000
225 -2.3769 1.00000
226 -2.3704 1.00000
227 -2.3697 1.00000
228 -2.3646 1.00000
229 -2.3605 1.00000
230 -2.3449 1.00000
231 -2.3367 1.00000
232 -2.3263 1.00000
233 -2.2955 1.00000
234 -2.2761 1.00000
235 -2.2734 1.00000
236 -2.2579 1.00000
237 -2.2524 1.00000
238 -2.1813 1.00000
239 -2.1768 1.00000
240 -2.1637 1.00000
241 -2.1610 1.00000
242 -2.1204 1.00000
243 -2.1098 1.00000
244 -2.1022 1.00000
245 -2.0369 1.00000
246 -2.0028 1.00000
247 -1.9714 1.00000
248 -1.9640 1.00000
249 -1.9332 1.00000
250 -1.9219 1.00000
251 -1.9140 1.00000
252 -1.9049 1.00000
253 -1.8306 1.00000
254 -1.8208 1.00000
255 -1.7929 1.00000
256 -1.7851 1.00000
257 -1.7215 1.00000
258 -1.7112 1.00000
259 -1.6460 1.00000
260 -1.6218 1.00000
261 -1.6172 1.00000
262 -1.5975 1.00000
263 -1.5893 1.00000
264 -1.5780 1.00000
265 -1.5736 1.00000
266 -1.5316 1.00000
267 -1.5206 1.00000
268 -1.4423 1.00000
269 -1.4333 1.00000
270 -1.4092 1.00000
271 -1.4044 1.00000
272 -1.3981 1.00000
273 -1.3768 1.00000
274 -1.3544 1.00000
275 -1.3488 1.00000
276 -1.3314 1.00000
277 -1.3189 1.00000
278 -1.3133 1.00000
279 -1.3105 1.00000
280 -1.3033 1.00000
281 -1.2765 1.00000
282 -1.2697 1.00000
283 -1.2627 1.00000
284 -1.2387 1.00000
285 -1.2142 1.00000
286 -1.2074 1.00000
287 -1.1950 1.00000
288 -1.1711 1.00000
289 -1.1551 1.00000
290 -1.1085 1.00000
291 -1.1048 1.00000
292 -1.0702 1.00000
293 -1.0516 1.00000
294 -1.0463 1.00000
295 -1.0439 1.00000
296 -1.0353 1.00000
297 -1.0076 1.00000
298 -0.8956 1.00000
299 -0.8843 1.00000
300 -0.8650 1.00000
301 -0.8407 1.00000
302 -0.8297 1.00000
303 -0.8264 1.00000
304 -0.7943 1.00000
305 -0.7803 1.00000
306 -0.7652 1.00000
307 -0.7254 1.00000
308 -0.7080 1.00000
309 -0.6943 1.00000
310 -0.6571 1.00000
311 -0.6449 1.00000
312 -0.6415 1.00000
313 -0.6310 1.00000
314 -0.5943 1.00000
315 -0.5824 1.00000
316 -0.5817 1.00000
317 -0.5320 1.00000
318 -0.5270 1.00000
319 -0.5219 1.00000
320 -0.5051 1.00000
321 -0.4693 1.00000
322 -0.4624 1.00000
323 -0.4302 1.00000
324 -0.4201 1.00000
325 -0.4093 1.00000
326 -0.4010 1.00000
327 -0.3948 1.00000
328 -0.3794 1.00002
329 -0.3773 1.00002
330 -0.3480 1.00050
331 -0.3467 1.00057
332 -0.3340 1.00180
333 -0.3306 1.00240
334 -0.3219 1.00469
335 -0.3139 1.00808
336 -0.2767 1.03535
337 -0.2299 0.75306
338 -0.2062 0.36821
339 -0.1980 0.24303
340 -0.1879 0.11661
341 -0.1499 -0.03494
342 -0.1399 -0.02834
343 -0.1332 -0.02221
344 -0.1311 -0.02035
345 -0.1262 -0.01610
346 -0.1219 -0.01277
347 -0.0992 -0.00272
348 -0.0952 -0.00196
349 0.0323 -0.00000
350 0.0556 -0.00000
351 0.0602 -0.00000
352 0.0846 -0.00000
353 0.0972 -0.00000
354 0.1155 -0.00000
355 0.1285 -0.00000
356 0.1368 -0.00000
357 0.3203 -0.00000
358 0.4472 -0.00000
359 0.4611 -0.00000
360 0.4624 -0.00000
361 0.5618 -0.00000
362 0.5907 -0.00000
363 0.6449 -0.00000
364 0.6502 -0.00000
365 0.7183 -0.00000
366 1.2305 0.00000
367 1.3005 0.00000
368 1.4004 0.00000
369 1.4031 0.00000
370 1.4568 0.00000
371 1.5725 0.00000
372 1.6738 0.00000
373 1.7139 0.00000
374 1.7666 0.00000
375 1.7706 0.00000
376 1.8677 0.00000
377 1.9567 0.00000
378 2.0909 0.00000
379 2.0982 0.00000
380 2.2750 0.00000
381 2.2821 0.00000
382 2.7354 0.00000
383 2.7580 0.00000
384 2.7752 0.00000
385 2.8025 0.00000
386 2.9407 0.00000
387 3.0841 0.00000
388 3.3129 0.00000
389 3.3179 0.00000
390 3.3341 0.00000
391 3.3649 0.00000
392 3.7630 0.00000
393 3.8070 0.00000
394 3.8836 0.00000
395 3.9325 0.00000
396 4.0435 0.00000
397 4.0822 0.00000
398 4.1030 0.00000
399 4.2431 0.00000
400 4.2657 0.00000
401 4.6865 0.00000
402 4.9895 0.00000
403 5.0439 0.00000
404 5.0517 0.00000
405 5.1476 0.00000
406 5.2261 0.00000
407 5.2687 0.00000
408 5.3496 0.00000
409 5.3873 0.00000
410 5.4168 0.00000
411 5.4585 0.00000
412 5.4843 0.00000
413 5.5594 0.00000
414 5.6807 0.00000
415 5.7452 0.00000
416 5.7862 0.00000
417 5.8427 0.00000
418 5.8865 0.00000
419 5.9246 0.00000
420 5.9629 0.00000
421 5.9809 0.00000
422 5.9884 0.00000
423 5.9981 0.00000
424 6.0090 0.00000
425 6.0286 0.00000
426 6.1051 0.00000
427 6.1499 0.00000
428 6.1916 0.00000
429 6.3167 0.00000
430 6.4330 0.00000
431 6.4749 0.00000
432 6.5647 0.00000
433 6.6315 0.00000
434 6.6518 0.00000
435 6.6989 0.00000
436 6.7233 0.00000
437 6.7772 0.00000
438 6.7927 0.00000
439 6.8136 0.00000
440 6.8585 0.00000
441 6.9020 0.00000
442 6.9213 0.00000
443 6.9486 0.00000
444 6.9863 0.00000
445 7.0072 0.00000
446 7.1308 0.00000
447 7.2323 0.00000
448 7.3841 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2052 1.00000
2 -21.9614 1.00000
3 -21.3751 1.00000
4 -20.6279 1.00000
5 -10.3698 1.00000
6 -9.5762 1.00000
7 -9.2994 1.00000
8 -9.1147 1.00000
9 -9.1072 1.00000
10 -9.1030 1.00000
11 -7.7805 1.00000
12 -7.7575 1.00000
13 -7.7505 1.00000
14 -7.4189 1.00000
15 -7.4125 1.00000
16 -7.4042 1.00000
17 -7.2208 1.00000
18 -6.9557 1.00000
19 -6.9416 1.00000
20 -6.9375 1.00000
21 -6.9349 1.00000
22 -6.9329 1.00000
23 -6.9263 1.00000
24 -6.6943 1.00000
25 -6.6713 1.00000
26 -6.6571 1.00000
27 -6.6482 1.00000
28 -6.6271 1.00000
29 -6.6194 1.00000
30 -6.6169 1.00000
31 -6.5775 1.00000
32 -6.5739 1.00000
33 -6.5704 1.00000
34 -6.5653 1.00000
35 -6.5591 1.00000
36 -6.5554 1.00000
37 -6.4340 1.00000
38 -6.4278 1.00000
39 -6.4237 1.00000
40 -6.4183 1.00000
41 -6.4149 1.00000
42 -6.4082 1.00000
43 -6.3888 1.00000
44 -6.3793 1.00000
45 -6.3722 1.00000
46 -6.3713 1.00000
47 -6.3597 1.00000
48 -6.1381 1.00000
49 -6.1294 1.00000
50 -6.1261 1.00000
51 -6.1246 1.00000
52 -6.1214 1.00000
53 -6.1188 1.00000
54 -6.0129 1.00000
55 -6.0036 1.00000
56 -5.9961 1.00000
57 -5.9575 1.00000
58 -5.9223 1.00000
59 -5.9189 1.00000
60 -5.9149 1.00000
61 -5.9143 1.00000
62 -5.9123 1.00000
63 -5.7231 1.00000
64 -5.6498 1.00000
65 -5.6438 1.00000
66 -5.6236 1.00000
67 -5.6211 1.00000
68 -5.6171 1.00000
69 -5.6142 1.00000
70 -5.6132 1.00000
71 -5.6122 1.00000
72 -5.6066 1.00000
73 -5.5845 1.00000
74 -5.5799 1.00000
75 -5.5396 1.00000
76 -5.4872 1.00000
77 -5.4824 1.00000
78 -5.4809 1.00000
79 -5.4790 1.00000
80 -5.4766 1.00000
81 -5.4689 1.00000
82 -5.3541 1.00000
83 -5.3474 1.00000
84 -5.3326 1.00000
85 -5.1523 1.00000
86 -5.1287 1.00000
87 -5.1226 1.00000
88 -5.0379 1.00000
89 -5.0022 1.00000
90 -4.9994 1.00000
91 -4.9954 1.00000
92 -4.9924 1.00000
93 -4.9874 1.00000
94 -4.9785 1.00000
95 -4.9740 1.00000
96 -4.9662 1.00000
97 -4.9643 1.00000
98 -4.9438 1.00000
99 -4.8597 1.00000
100 -4.8516 1.00000
101 -4.8489 1.00000
102 -4.7843 1.00000
103 -4.7355 1.00000
104 -4.6704 1.00000
105 -4.6637 1.00000
106 -4.6597 1.00000
107 -4.6538 1.00000
108 -4.6491 1.00000
109 -4.6340 1.00000
110 -4.6072 1.00000
111 -4.5165 1.00000
112 -4.5139 1.00000
113 -4.4913 1.00000
114 -4.3869 1.00000
115 -4.3850 1.00000
116 -4.3618 1.00000
117 -4.3056 1.00000
118 -4.2886 1.00000
119 -4.2832 1.00000
120 -4.2791 1.00000
121 -4.2770 1.00000
122 -4.2735 1.00000
123 -4.2710 1.00000
124 -4.2689 1.00000
125 -4.2589 1.00000
126 -4.2549 1.00000
127 -4.2511 1.00000
128 -4.2371 1.00000
129 -4.1791 1.00000
130 -4.0138 1.00000
131 -3.9910 1.00000
132 -3.9837 1.00000
133 -3.9591 1.00000
134 -3.9552 1.00000
135 -3.9477 1.00000
136 -3.9438 1.00000
137 -3.9293 1.00000
138 -3.9134 1.00000
139 -3.8928 1.00000
140 -3.8760 1.00000
141 -3.8166 1.00000
142 -3.8129 1.00000
143 -3.8086 1.00000
144 -3.8052 1.00000
145 -3.7981 1.00000
146 -3.7957 1.00000
147 -3.7187 1.00000
148 -3.7128 1.00000
149 -3.7067 1.00000
150 -3.7026 1.00000
151 -3.6990 1.00000
152 -3.6958 1.00000
153 -3.6913 1.00000
154 -3.6777 1.00000
155 -3.6648 1.00000
156 -3.6394 1.00000
157 -3.6367 1.00000
158 -3.6228 1.00000
159 -3.6189 1.00000
160 -3.6091 1.00000
161 -3.6013 1.00000
162 -3.5700 1.00000
163 -3.5675 1.00000
164 -3.5567 1.00000
165 -3.5152 1.00000
166 -3.4962 1.00000
167 -3.4772 1.00000
168 -3.4508 1.00000
169 -3.4289 1.00000
170 -3.4242 1.00000
171 -3.4168 1.00000
172 -3.4121 1.00000
173 -3.4060 1.00000
174 -3.4031 1.00000
175 -3.3981 1.00000
176 -3.3942 1.00000
177 -3.3832 1.00000
178 -3.3704 1.00000
179 -3.3654 1.00000
180 -3.3538 1.00000
181 -3.3317 1.00000
182 -3.3278 1.00000
183 -3.3161 1.00000
184 -3.2734 1.00000
185 -3.2692 1.00000
186 -3.2580 1.00000
187 -3.2360 1.00000
188 -3.2330 1.00000
189 -3.2201 1.00000
190 -3.1944 1.00000
191 -3.1590 1.00000
192 -3.1185 1.00000
193 -3.0950 1.00000
194 -3.0891 1.00000
195 -3.0835 1.00000
196 -3.0765 1.00000
197 -2.9793 1.00000
198 -2.9762 1.00000
199 -2.9709 1.00000
200 -2.9687 1.00000
201 -2.9617 1.00000
202 -2.9414 1.00000
203 -2.9341 1.00000
204 -2.9034 1.00000
205 -2.8961 1.00000
206 -2.8669 1.00000
207 -2.8185 1.00000
208 -2.7903 1.00000
209 -2.7831 1.00000
210 -2.6877 1.00000
211 -2.6713 1.00000
212 -2.6680 1.00000
213 -2.4526 1.00000
214 -2.4274 1.00000
215 -2.4133 1.00000
216 -2.3999 1.00000
217 -2.3457 1.00000
218 -2.3359 1.00000
219 -2.3291 1.00000
220 -2.3247 1.00000
221 -2.3192 1.00000
222 -2.3140 1.00000
223 -2.3001 1.00000
224 -2.2907 1.00000
225 -2.2848 1.00000
226 -2.2541 1.00000
227 -2.2375 1.00000
228 -2.2265 1.00000
229 -2.2171 1.00000
230 -2.2036 1.00000
231 -2.1913 1.00000
232 -2.1806 1.00000
233 -2.1758 1.00000
234 -2.1723 1.00000
235 -2.1658 1.00000
236 -2.1568 1.00000
237 -2.1485 1.00000
238 -2.1442 1.00000
239 -2.0773 1.00000
240 -2.0641 1.00000
241 -2.0576 1.00000
242 -2.0527 1.00000
243 -2.0467 1.00000
244 -2.0387 1.00000
245 -2.0184 1.00000
246 -2.0137 1.00000
247 -1.9568 1.00000
248 -1.9251 1.00000
249 -1.9168 1.00000
250 -1.9116 1.00000
251 -1.9081 1.00000
252 -1.9029 1.00000
253 -1.8922 1.00000
254 -1.8891 1.00000
255 -1.8820 1.00000
256 -1.8569 1.00000
257 -1.8524 1.00000
258 -1.8354 1.00000
259 -1.8173 1.00000
260 -1.8130 1.00000
261 -1.8065 1.00000
262 -1.6004 1.00000
263 -1.5798 1.00000
264 -1.5565 1.00000
265 -1.4797 1.00000
266 -1.4728 1.00000
267 -1.4699 1.00000
268 -1.4238 1.00000
269 -1.4153 1.00000
270 -1.4095 1.00000
271 -1.4059 1.00000
272 -1.4032 1.00000
273 -1.3827 1.00000
274 -1.3123 1.00000
275 -1.3078 1.00000
276 -1.2888 1.00000
277 -1.2125 1.00000
278 -1.2015 1.00000
279 -1.1993 1.00000
280 -1.1937 1.00000
281 -1.1896 1.00000
282 -1.1856 1.00000
283 -1.1716 1.00000
284 -1.1635 1.00000
285 -1.1453 1.00000
286 -1.0806 1.00000
287 -1.0585 1.00000
288 -1.0493 1.00000
289 -1.0404 1.00000
290 -1.0377 1.00000
291 -1.0350 1.00000
292 -1.0310 1.00000
293 -1.0272 1.00000
294 -1.0244 1.00000
295 -1.0229 1.00000
296 -1.0175 1.00000
297 -0.9954 1.00000
298 -0.9888 1.00000
299 -0.9843 1.00000
300 -0.9771 1.00000
301 -0.9337 1.00000
302 -0.9170 1.00000
303 -0.8922 1.00000
304 -0.8251 1.00000
305 -0.7514 1.00000
306 -0.7435 1.00000
307 -0.7350 1.00000
308 -0.7274 1.00000
309 -0.7268 1.00000
310 -0.6884 1.00000
311 -0.6280 1.00000
312 -0.6238 1.00000
313 -0.6136 1.00000
314 -0.5621 1.00000
315 -0.5531 1.00000
316 -0.5486 1.00000
317 -0.5462 1.00000
318 -0.5389 1.00000
319 -0.5245 1.00000
320 -0.5148 1.00000
321 -0.5120 1.00000
322 -0.4915 1.00000
323 -0.4564 1.00000
324 -0.4505 1.00000
325 -0.4465 1.00000
326 -0.4423 1.00000
327 -0.4343 1.00000
328 -0.4218 1.00000
329 -0.4051 1.00000
330 -0.3969 1.00000
331 -0.3900 1.00000
332 -0.3841 1.00001
333 -0.3811 1.00001
334 -0.3796 1.00001
335 -0.3758 1.00002
336 -0.3737 1.00003
337 -0.3693 1.00005
338 -0.3649 1.00009
339 -0.3640 1.00009
340 -0.3469 1.00056
341 -0.3411 1.00097
342 -0.3303 1.00245
343 -0.2288 0.73745
344 -0.1061 -0.00461
345 -0.1026 -0.00356
346 -0.0950 -0.00192
347 -0.0908 -0.00135
348 -0.0889 -0.00113
349 -0.0702 -0.00018
350 -0.0485 -0.00001
351 -0.0445 -0.00001
352 -0.0197 -0.00000
353 0.2300 -0.00000
354 0.2343 -0.00000
355 0.2470 -0.00000
356 0.2515 -0.00000
357 0.2535 -0.00000
358 0.2589 -0.00000
359 0.4610 -0.00000
360 0.4701 -0.00000
361 0.4759 -0.00000
362 0.4826 -0.00000
363 0.4858 -0.00000
364 0.4868 -0.00000
365 0.5717 -0.00000
366 0.5994 -0.00000
367 0.6491 -0.00000
368 0.9816 -0.00000
369 0.9958 -0.00000
370 1.0993 -0.00000
371 1.2780 0.00000
372 1.4861 0.00000
373 1.5064 0.00000
374 1.5133 0.00000
375 1.5172 0.00000
376 1.5610 0.00000
377 1.6555 0.00000
378 2.4965 0.00000
379 2.5408 0.00000
380 2.5867 0.00000
381 2.6615 0.00000
382 2.6963 0.00000
383 2.8202 0.00000
384 3.0851 0.00000
385 3.0894 0.00000
386 3.0904 0.00000
387 3.5564 0.00000
388 3.5630 0.00000
389 3.5706 0.00000
390 3.7449 0.00000
391 3.7700 0.00000
392 3.7843 0.00000
393 3.8060 0.00000
394 3.8172 0.00000
395 3.9378 0.00000
396 4.0198 0.00000
397 4.0306 0.00000
398 4.0404 0.00000
399 4.4305 0.00000
400 4.4382 0.00000
401 4.4446 0.00000
402 4.6854 0.00000
403 4.7263 0.00000
404 4.7376 0.00000
405 4.7665 0.00000
406 4.8920 0.00000
407 5.0463 0.00000
408 5.2036 0.00000
409 5.3197 0.00000
410 5.3751 0.00000
411 5.5007 0.00000
412 5.5255 0.00000
413 5.6916 0.00000
414 5.7268 0.00000
415 5.7821 0.00000
416 5.8277 0.00000
417 5.8638 0.00000
418 5.8924 0.00000
419 5.9338 0.00000
420 5.9815 0.00000
421 6.0095 0.00000
422 6.0422 0.00000
423 6.1145 0.00000
424 6.1296 0.00000
425 6.2052 0.00000
426 6.2842 0.00000
427 6.3395 0.00000
428 6.3973 0.00000
429 6.4297 0.00000
430 6.4388 0.00000
431 6.4802 0.00000
432 6.5357 0.00000
433 6.5589 0.00000
434 6.5850 0.00000
435 6.6224 0.00000
436 6.6260 0.00000
437 6.6675 0.00000
438 6.7577 0.00000
439 6.8474 0.00000
440 6.9498 0.00000
441 6.9821 0.00000
442 7.0592 0.00000
443 7.2905 0.00000
444 7.3508 0.00000
445 7.4171 0.00000
446 7.4613 0.00000
447 7.4656 0.00000
448 7.5473 0.00000
Fermi energy: -0.2141063101
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2053 1.00000
2 -21.9615 1.00000
3 -21.3751 1.00000
4 -20.6279 1.00000
5 -10.3699 1.00000
6 -9.8174 1.00000
7 -9.5756 1.00000
8 -9.2984 1.00000
9 -8.4467 1.00000
10 -7.9887 1.00000
11 -7.9831 1.00000
12 -7.9780 1.00000
13 -7.9752 1.00000
14 -7.9722 1.00000
15 -7.9687 1.00000
16 -7.3657 1.00000
17 -7.2875 1.00000
18 -7.2215 1.00000
19 -7.0547 1.00000
20 -7.0471 1.00000
21 -7.0443 1.00000
22 -6.9172 1.00000
23 -6.9070 1.00000
24 -6.9036 1.00000
25 -6.9016 1.00000
26 -6.8789 1.00000
27 -6.8755 1.00000
28 -6.8727 1.00000
29 -6.8710 1.00000
30 -6.8689 1.00000
31 -6.6249 1.00000
32 -6.4465 1.00000
33 -6.4405 1.00000
34 -6.4364 1.00000
35 -6.3929 1.00000
36 -6.3830 1.00000
37 -6.1575 1.00000
38 -6.1461 1.00000
39 -6.1428 1.00000
40 -6.1416 1.00000
41 -6.1348 1.00000
42 -6.1341 1.00000
43 -6.1330 1.00000
44 -6.1310 1.00000
45 -6.1303 1.00000
46 -6.1273 1.00000
47 -6.1269 1.00000
48 -6.1252 1.00000
49 -6.1221 1.00000
50 -6.1218 1.00000
51 -6.1185 1.00000
52 -6.0289 1.00000
53 -6.0229 1.00000
54 -6.0225 1.00000
55 -5.9884 1.00000
56 -5.9773 1.00000
57 -5.9710 1.00000
58 -5.9655 1.00000
59 -5.9648 1.00000
60 -5.9623 1.00000
61 -5.8363 1.00000
62 -5.7842 1.00000
63 -5.7763 1.00000
64 -5.7748 1.00000
65 -5.7708 1.00000
66 -5.7671 1.00000
67 -5.6814 1.00000
68 -5.6537 1.00000
69 -5.6487 1.00000
70 -5.6464 1.00000
71 -5.6430 1.00000
72 -5.6416 1.00000
73 -5.6071 1.00000
74 -5.3052 1.00000
75 -5.3000 1.00000
76 -5.2972 1.00000
77 -5.2942 1.00000
78 -5.2926 1.00000
79 -5.2906 1.00000
80 -5.2102 1.00000
81 -5.1932 1.00000
82 -5.1892 1.00000
83 -5.1560 1.00000
84 -5.1340 1.00000
85 -5.1335 1.00000
86 -5.1299 1.00000
87 -5.1270 1.00000
88 -5.1092 1.00000
89 -5.0975 1.00000
90 -5.0966 1.00000
91 -5.0918 1.00000
92 -5.0902 1.00000
93 -5.0846 1.00000
94 -5.0814 1.00000
95 -4.8372 1.00000
96 -4.6992 1.00000
97 -4.6808 1.00000
98 -4.6773 1.00000
99 -4.6688 1.00000
100 -4.6647 1.00000
101 -4.6531 1.00000
102 -4.6397 1.00000
103 -4.6352 1.00000
104 -4.6339 1.00000
105 -4.6277 1.00000
106 -4.6252 1.00000
107 -4.6220 1.00000
108 -4.6189 1.00000
109 -4.6170 1.00000
110 -4.6163 1.00000
111 -4.6099 1.00000
112 -4.6013 1.00000
113 -4.5514 1.00000
114 -4.4978 1.00000
115 -4.4937 1.00000
116 -4.4895 1.00000
117 -4.4840 1.00000
118 -4.4821 1.00000
119 -4.4268 1.00000
120 -4.2624 1.00000
121 -4.2157 1.00000
122 -4.2096 1.00000
123 -4.2041 1.00000
124 -4.1968 1.00000
125 -4.1928 1.00000
126 -4.1914 1.00000
127 -4.1871 1.00000
128 -4.1838 1.00000
129 -4.1417 1.00000
130 -4.1192 1.00000
131 -4.1150 1.00000
132 -4.1052 1.00000
133 -4.0668 1.00000
134 -4.0509 1.00000
135 -4.0449 1.00000
136 -4.0394 1.00000
137 -4.0359 1.00000
138 -4.0328 1.00000
139 -3.9998 1.00000
140 -3.9134 1.00000
141 -3.9041 1.00000
142 -3.8959 1.00000
143 -3.8947 1.00000
144 -3.8930 1.00000
145 -3.8829 1.00000
146 -3.8806 1.00000
147 -3.8776 1.00000
148 -3.8695 1.00000
149 -3.7704 1.00000
150 -3.7695 1.00000
151 -3.6686 1.00000
152 -3.6620 1.00000
153 -3.6591 1.00000
154 -3.6583 1.00000
155 -3.6526 1.00000
156 -3.6425 1.00000
157 -3.5818 1.00000
158 -3.5749 1.00000
159 -3.5698 1.00000
160 -3.5241 1.00000
161 -3.4292 1.00000
162 -3.4124 1.00000
163 -3.4115 1.00000
164 -3.4072 1.00000
165 -3.4064 1.00000
166 -3.3983 1.00000
167 -3.3457 1.00000
168 -3.3336 1.00000
169 -3.3116 1.00000
170 -3.3095 1.00000
171 -3.2992 1.00000
172 -3.2926 1.00000
173 -3.2895 1.00000
174 -3.2872 1.00000
175 -3.2445 1.00000
176 -3.2404 1.00000
177 -3.2260 1.00000
178 -3.2197 1.00000
179 -3.2165 1.00000
180 -3.2132 1.00000
181 -3.2101 1.00000
182 -3.2094 1.00000
183 -3.2075 1.00000
184 -3.2051 1.00000
185 -3.2037 1.00000
186 -3.2018 1.00000
187 -3.2012 1.00000
188 -3.1993 1.00000
189 -3.1969 1.00000
190 -3.1946 1.00000
191 -3.1914 1.00000
192 -3.1899 1.00000
193 -3.1862 1.00000
194 -3.1683 1.00000
195 -3.0821 1.00000
196 -3.0798 1.00000
197 -3.0747 1.00000
198 -3.0715 1.00000
199 -3.0676 1.00000
200 -3.0644 1.00000
201 -3.0313 1.00000
202 -3.0222 1.00000
203 -3.0131 1.00000
204 -2.9988 1.00000
205 -2.9940 1.00000
206 -2.9778 1.00000
207 -2.9522 1.00000
208 -2.9389 1.00000
209 -2.9204 1.00000
210 -2.9191 1.00000
211 -2.9051 1.00000
212 -2.8905 1.00000
213 -2.8870 1.00000
214 -2.8790 1.00000
215 -2.8752 1.00000
216 -2.8668 1.00000
217 -2.7911 1.00000
218 -2.5138 1.00000
219 -2.5094 1.00000
220 -2.5052 1.00000
221 -2.5004 1.00000
222 -2.4964 1.00000
223 -2.4903 1.00000
224 -2.4446 1.00000
225 -2.4382 1.00000
226 -2.4367 1.00000
227 -2.4351 1.00000
228 -2.4326 1.00000
229 -2.4306 1.00000
230 -2.4078 1.00000
231 -2.3696 1.00000
232 -2.3680 1.00000
233 -2.3618 1.00000
234 -2.3259 1.00000
235 -2.3145 1.00000
236 -2.2986 1.00000
237 -2.2342 1.00000
238 -2.2302 1.00000
239 -2.2255 1.00000
240 -2.2202 1.00000
241 -2.2192 1.00000
242 -2.2022 1.00000
243 -2.1537 1.00000
244 -2.1516 1.00000
245 -2.1476 1.00000
246 -2.1440 1.00000
247 -2.1229 1.00000
248 -2.0494 1.00000
249 -1.8655 1.00000
250 -1.8576 1.00000
251 -1.8516 1.00000
252 -1.8331 1.00000
253 -1.8312 1.00000
254 -1.8280 1.00000
255 -1.8015 1.00000
256 -1.7939 1.00000
257 -1.7917 1.00000
258 -1.7739 1.00000
259 -1.7661 1.00000
260 -1.7628 1.00000
261 -1.7598 1.00000
262 -1.7543 1.00000
263 -1.7388 1.00000
264 -1.7358 1.00000
265 -1.7311 1.00000
266 -1.7288 1.00000
267 -1.7228 1.00000
268 -1.7196 1.00000
269 -1.5648 1.00000
270 -1.5608 1.00000
271 -1.5573 1.00000
272 -1.5446 1.00000
273 -1.5355 1.00000
274 -1.5318 1.00000
275 -1.5126 1.00000
276 -1.5082 1.00000
277 -1.4948 1.00000
278 -1.4895 1.00000
279 -1.4794 1.00000
280 -1.4618 1.00000
281 -1.4443 1.00000
282 -1.4404 1.00000
283 -1.4360 1.00000
284 -1.4307 1.00000
285 -1.4126 1.00000
286 -1.3966 1.00000
287 -1.3906 1.00000
288 -1.2864 1.00000
289 -1.2810 1.00000
290 -1.2698 1.00000
291 -1.2660 1.00000
292 -1.2644 1.00000
293 -1.2578 1.00000
294 -1.2532 1.00000
295 -1.1729 1.00000
296 -1.1678 1.00000
297 -1.1592 1.00000
298 -0.9798 1.00000
299 -0.9761 1.00000
300 -0.9440 1.00000
301 -0.7813 1.00000
302 -0.7727 1.00000
303 -0.7549 1.00000
304 -0.7510 1.00000
305 -0.7473 1.00000
306 -0.7448 1.00000
307 -0.6901 1.00000
308 -0.6870 1.00000
309 -0.6580 1.00000
310 -0.5591 1.00000
311 -0.5526 1.00000
312 -0.5498 1.00000
313 -0.5413 1.00000
314 -0.5330 1.00000
315 -0.4789 1.00000
316 -0.4357 1.00000
317 -0.4256 1.00000
318 -0.3761 1.00002
319 -0.3530 1.00030
320 -0.3499 1.00042
321 -0.3438 1.00075
322 -0.2423 0.90323
323 -0.2385 0.86388
324 -0.1949 0.20064
325 -0.1905 0.14537
326 -0.1809 0.05290
327 -0.1756 0.01808
328 -0.1733 0.00596
329 -0.1698 -0.00902
330 -0.1683 -0.01420
331 -0.1670 -0.01814
332 -0.1655 -0.02195
333 -0.1631 -0.02709
334 -0.1584 -0.03326
335 -0.1415 -0.02976
336 -0.1166 -0.00938
337 -0.1148 -0.00839
338 -0.1135 -0.00768
339 0.0259 -0.00000
340 0.0423 -0.00000
341 0.0457 -0.00000
342 0.0512 -0.00000
343 0.0656 -0.00000
344 0.0677 -0.00000
345 0.0691 -0.00000
346 0.0717 -0.00000
347 0.0835 -0.00000
348 0.0848 -0.00000
349 0.0859 -0.00000
350 0.0902 -0.00000
351 0.0932 -0.00000
352 0.0973 -0.00000
353 0.2127 -0.00000
354 0.3542 -0.00000
355 0.3614 -0.00000
356 0.3716 -0.00000
357 0.4064 -0.00000
358 0.4068 -0.00000
359 0.4072 -0.00000
360 0.4804 -0.00000
361 0.7279 -0.00000
362 0.7339 -0.00000
363 0.7747 -0.00000
364 1.2779 0.00000
365 1.8472 0.00000
366 1.8498 0.00000
367 1.8532 0.00000
368 1.8545 0.00000
369 1.8561 0.00000
370 1.8562 0.00000
371 2.1095 0.00000
372 2.1178 0.00000
373 2.1474 0.00000
374 2.1497 0.00000
375 2.1635 0.00000
376 2.1786 0.00000
377 2.1841 0.00000
378 2.1924 0.00000
379 2.3254 0.00000
380 2.3773 0.00000
381 2.3799 0.00000
382 2.3907 0.00000
383 2.3938 0.00000
384 2.4047 0.00000
385 2.4317 0.00000
386 2.5237 0.00000
387 2.5268 0.00000
388 2.5528 0.00000
389 2.8558 0.00000
390 2.8606 0.00000
391 2.8686 0.00000
392 3.4559 0.00000
393 3.4826 0.00000
394 3.4908 0.00000
395 3.4974 0.00000
396 3.5252 0.00000
397 3.5863 0.00000
398 4.1969 0.00000
399 4.2890 0.00000
400 4.3566 0.00000
401 4.4609 0.00000
402 4.4752 0.00000
403 4.5593 0.00000
404 4.7614 0.00000
405 5.1561 0.00000
406 5.2662 0.00000
407 5.2778 0.00000
408 5.3131 0.00000
409 5.3258 0.00000
410 5.3627 0.00000
411 5.3824 0.00000
412 5.4137 0.00000
413 5.4870 0.00000
414 5.5284 0.00000
415 5.6641 0.00000
416 5.7980 0.00000
417 5.8507 0.00000
418 5.8668 0.00000
419 5.8837 0.00000
420 5.9220 0.00000
421 6.0007 0.00000
422 6.0204 0.00000
423 6.1310 0.00000
424 6.2679 0.00000
425 6.3242 0.00000
426 6.3879 0.00000
427 6.4152 0.00000
428 6.4385 0.00000
429 6.4715 0.00000
430 6.5482 0.00000
431 6.8743 0.00000
432 6.9148 0.00000
433 7.0414 0.00000
434 7.0956 0.00000
435 7.1331 0.00000
436 7.1491 0.00000
437 7.1608 0.00000
438 7.1614 0.00000
439 7.1728 0.00000
440 7.2148 0.00000
441 7.3306 0.00000
442 7.3421 0.00000
443 7.3719 0.00000
444 7.4193 0.00000
445 7.4422 0.00000
446 7.5474 0.00000
447 8.6847 0.00000
448 8.7632 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.2052 1.00000
2 -21.9613 1.00000
3 -21.3750 1.00000
4 -20.6279 1.00000
5 -10.3698 1.00000
6 -9.5824 1.00000
7 -9.5670 1.00000
8 -9.2982 1.00000
9 -8.8937 1.00000
10 -8.2866 1.00000
11 -8.2809 1.00000
12 -8.2064 1.00000
13 -7.5734 1.00000
14 -7.3989 1.00000
15 -7.3924 1.00000
16 -7.2705 1.00000
17 -7.2411 1.00000
18 -7.0906 1.00000
19 -7.0596 1.00000
20 -7.0558 1.00000
21 -7.0406 1.00000
22 -7.0273 1.00000
23 -6.8833 1.00000
24 -6.8768 1.00000
25 -6.8210 1.00000
26 -6.7237 1.00000
27 -6.7182 1.00000
28 -6.6961 1.00000
29 -6.6629 1.00000
30 -6.6531 1.00000
31 -6.6299 1.00000
32 -6.5410 1.00000
33 -6.5285 1.00000
34 -6.5115 1.00000
35 -6.4385 1.00000
36 -6.4362 1.00000
37 -6.4196 1.00000
38 -6.3941 1.00000
39 -6.3841 1.00000
40 -6.3293 1.00000
41 -6.3185 1.00000
42 -6.3133 1.00000
43 -6.2908 1.00000
44 -6.2866 1.00000
45 -6.1815 1.00000
46 -6.1730 1.00000
47 -6.1603 1.00000
48 -6.1174 1.00000
49 -6.0787 1.00000
50 -6.0745 1.00000
51 -6.0137 1.00000
52 -6.0070 1.00000
53 -5.9867 1.00000
54 -5.9748 1.00000
55 -5.9536 1.00000
56 -5.9448 1.00000
57 -5.9384 1.00000
58 -5.9198 1.00000
59 -5.9161 1.00000
60 -5.9145 1.00000
61 -5.9084 1.00000
62 -5.9018 1.00000
63 -5.8997 1.00000
64 -5.8964 1.00000
65 -5.8128 1.00000
66 -5.8078 1.00000
67 -5.7613 1.00000
68 -5.7407 1.00000
69 -5.7191 1.00000
70 -5.6731 1.00000
71 -5.6448 1.00000
72 -5.6162 1.00000
73 -5.5618 1.00000
74 -5.5482 1.00000
75 -5.5437 1.00000
76 -5.5067 1.00000
77 -5.4929 1.00000
78 -5.4873 1.00000
79 -5.3582 1.00000
80 -5.3551 1.00000
81 -5.2461 1.00000
82 -5.2381 1.00000
83 -5.1797 1.00000
84 -5.1732 1.00000
85 -5.1407 1.00000
86 -5.1216 1.00000
87 -5.1095 1.00000
88 -5.0342 1.00000
89 -5.0282 1.00000
90 -5.0072 1.00000
91 -5.0016 1.00000
92 -4.9829 1.00000
93 -4.9620 1.00000
94 -4.9433 1.00000
95 -4.9309 1.00000
96 -4.8947 1.00000
97 -4.8505 1.00000
98 -4.8356 1.00000
99 -4.8155 1.00000
100 -4.7779 1.00000
101 -4.7587 1.00000
102 -4.7338 1.00000
103 -4.7283 1.00000
104 -4.7094 1.00000
105 -4.7009 1.00000
106 -4.6610 1.00000
107 -4.6525 1.00000
108 -4.6292 1.00000
109 -4.5862 1.00000
110 -4.5736 1.00000
111 -4.5500 1.00000
112 -4.5255 1.00000
113 -4.5117 1.00000
114 -4.5031 1.00000
115 -4.4647 1.00000
116 -4.4573 1.00000
117 -4.4186 1.00000
118 -4.3333 1.00000
119 -4.3264 1.00000
120 -4.3151 1.00000
121 -4.2918 1.00000
122 -4.2824 1.00000
123 -4.2231 1.00000
124 -4.2102 1.00000
125 -4.1978 1.00000
126 -4.1324 1.00000
127 -4.1224 1.00000
128 -4.1202 1.00000
129 -4.1132 1.00000
130 -4.0864 1.00000
131 -4.0591 1.00000
132 -4.0210 1.00000
133 -4.0177 1.00000
134 -4.0139 1.00000
135 -4.0060 1.00000
136 -3.9961 1.00000
137 -3.9678 1.00000
138 -3.9460 1.00000
139 -3.9329 1.00000
140 -3.9166 1.00000
141 -3.9094 1.00000
142 -3.8906 1.00000
143 -3.8885 1.00000
144 -3.8515 1.00000
145 -3.8377 1.00000
146 -3.8062 1.00000
147 -3.7323 1.00000
148 -3.7235 1.00000
149 -3.7158 1.00000
150 -3.7101 1.00000
151 -3.7026 1.00000
152 -3.6977 1.00000
153 -3.6732 1.00000
154 -3.6383 1.00000
155 -3.6300 1.00000
156 -3.6127 1.00000
157 -3.5860 1.00000
158 -3.5803 1.00000
159 -3.5638 1.00000
160 -3.5571 1.00000
161 -3.5295 1.00000
162 -3.5175 1.00000
163 -3.5101 1.00000
164 -3.5057 1.00000
165 -3.4960 1.00000
166 -3.4879 1.00000
167 -3.4835 1.00000
168 -3.4555 1.00000
169 -3.4442 1.00000
170 -3.4383 1.00000
171 -3.3892 1.00000
172 -3.3838 1.00000
173 -3.3795 1.00000
174 -3.3580 1.00000
175 -3.3519 1.00000
176 -3.3423 1.00000
177 -3.3291 1.00000
178 -3.3190 1.00000
179 -3.3107 1.00000
180 -3.3005 1.00000
181 -3.2897 1.00000
182 -3.2503 1.00000
183 -3.2305 1.00000
184 -3.2202 1.00000
185 -3.2033 1.00000
186 -3.1908 1.00000
187 -3.1850 1.00000
188 -3.1667 1.00000
189 -3.1628 1.00000
190 -3.1498 1.00000
191 -3.1429 1.00000
192 -3.1383 1.00000
193 -3.1353 1.00000
194 -3.1182 1.00000
195 -3.1099 1.00000
196 -3.1042 1.00000
197 -3.0914 1.00000
198 -3.0542 1.00000
199 -3.0323 1.00000
200 -2.9645 1.00000
201 -2.9467 1.00000
202 -2.9381 1.00000
203 -2.9177 1.00000
204 -2.8700 1.00000
205 -2.8600 1.00000
206 -2.8410 1.00000
207 -2.8351 1.00000
208 -2.8201 1.00000
209 -2.8007 1.00000
210 -2.7334 1.00000
211 -2.7204 1.00000
212 -2.7161 1.00000
213 -2.7116 1.00000
214 -2.7039 1.00000
215 -2.5783 1.00000
216 -2.5681 1.00000
217 -2.5501 1.00000
218 -2.5459 1.00000
219 -2.5238 1.00000
220 -2.5149 1.00000
221 -2.4382 1.00000
222 -2.3960 1.00000
223 -2.3899 1.00000
224 -2.3857 1.00000
225 -2.3741 1.00000
226 -2.3732 1.00000
227 -2.3667 1.00000
228 -2.3643 1.00000
229 -2.3598 1.00000
230 -2.3450 1.00000
231 -2.3409 1.00000
232 -2.3314 1.00000
233 -2.2945 1.00000
234 -2.2803 1.00000
235 -2.2723 1.00000
236 -2.2575 1.00000
237 -2.2567 1.00000
238 -2.1823 1.00000
239 -2.1799 1.00000
240 -2.1646 1.00000
241 -2.1555 1.00000
242 -2.1262 1.00000
243 -2.1118 1.00000
244 -2.0941 1.00000
245 -2.0468 1.00000
246 -2.0014 1.00000
247 -1.9718 1.00000
248 -1.9620 1.00000
249 -1.9377 1.00000
250 -1.9263 1.00000
251 -1.9081 1.00000
252 -1.9016 1.00000
253 -1.8334 1.00000
254 -1.8173 1.00000
255 -1.7948 1.00000
256 -1.7793 1.00000
257 -1.7241 1.00000
258 -1.7128 1.00000
259 -1.6452 1.00000
260 -1.6192 1.00000
261 -1.6141 1.00000
262 -1.6011 1.00000
263 -1.5911 1.00000
264 -1.5799 1.00000
265 -1.5747 1.00000
266 -1.5303 1.00000
267 -1.5197 1.00000
268 -1.4432 1.00000
269 -1.4326 1.00000
270 -1.4076 1.00000
271 -1.4059 1.00000
272 -1.3954 1.00000
273 -1.3742 1.00000
274 -1.3582 1.00000
275 -1.3479 1.00000
276 -1.3297 1.00000
277 -1.3225 1.00000
278 -1.3168 1.00000
279 -1.3105 1.00000
280 -1.3066 1.00000
281 -1.2803 1.00000
282 -1.2660 1.00000
283 -1.2594 1.00000
284 -1.2375 1.00000
285 -1.2125 1.00000
286 -1.2112 1.00000
287 -1.1931 1.00000
288 -1.1686 1.00000
289 -1.1509 1.00000
290 -1.1096 1.00000
291 -1.1038 1.00000
292 -1.0703 1.00000
293 -1.0514 1.00000
294 -1.0497 1.00000
295 -1.0449 1.00000
296 -1.0364 1.00000
297 -1.0031 1.00000
298 -0.8965 1.00000
299 -0.8839 1.00000
300 -0.8567 1.00000
301 -0.8415 1.00000
302 -0.8315 1.00000
303 -0.8248 1.00000
304 -0.8073 1.00000
305 -0.7805 1.00000
306 -0.7645 1.00000
307 -0.7245 1.00000
308 -0.7075 1.00000
309 -0.6955 1.00000
310 -0.6598 1.00000
311 -0.6459 1.00000
312 -0.6419 1.00000
313 -0.6294 1.00000
314 -0.5934 1.00000
315 -0.5809 1.00000
316 -0.5793 1.00000
317 -0.5342 1.00000
318 -0.5283 1.00000
319 -0.5196 1.00000
320 -0.5026 1.00000
321 -0.4699 1.00000
322 -0.4622 1.00000
323 -0.4281 1.00000
324 -0.4197 1.00000
325 -0.4058 1.00000
326 -0.4004 1.00000
327 -0.3936 1.00000
328 -0.3814 1.00001
329 -0.3783 1.00002
330 -0.3504 1.00040
331 -0.3466 1.00058
332 -0.3343 1.00177
333 -0.3296 1.00261
334 -0.3208 1.00507
335 -0.3188 1.00583
336 -0.2719 1.03465
337 -0.2315 0.77625
338 -0.2080 0.39668
339 -0.2011 0.28863
340 -0.1881 0.11859
341 -0.1516 -0.03536
342 -0.1417 -0.02986
343 -0.1371 -0.02580
344 -0.1334 -0.02239
345 -0.1273 -0.01696
346 -0.1217 -0.01268
347 -0.0977 -0.00242
348 -0.0965 -0.00218
349 0.0216 -0.00000
350 0.0519 -0.00000
351 0.0599 -0.00000
352 0.0911 -0.00000
353 0.0997 -0.00000
354 0.1205 -0.00000
355 0.1293 -0.00000
356 0.1370 -0.00000
357 0.3239 -0.00000
358 0.4428 -0.00000
359 0.4606 -0.00000
360 0.4627 -0.00000
361 0.5578 -0.00000
362 0.5999 -0.00000
363 0.6437 -0.00000
364 0.6509 -0.00000
365 0.7228 -0.00000
366 1.2293 0.00000
367 1.3034 0.00000
368 1.3960 0.00000
369 1.4038 0.00000
370 1.4748 0.00000
371 1.5648 0.00000
372 1.6675 0.00000
373 1.7103 0.00000
374 1.7681 0.00000
375 1.7709 0.00000
376 1.8563 0.00000
377 1.9643 0.00000
378 2.0918 0.00000
379 2.1031 0.00000
380 2.2763 0.00000
381 2.2851 0.00000
382 2.7309 0.00000
383 2.7574 0.00000
384 2.7781 0.00000
385 2.8066 0.00000
386 2.9538 0.00000
387 3.0682 0.00000
388 3.3133 0.00000
389 3.3155 0.00000
390 3.3422 0.00000
391 3.3669 0.00000
392 3.7570 0.00000
393 3.7926 0.00000
394 3.8837 0.00000
395 3.9578 0.00000
396 4.0320 0.00000
397 4.0834 0.00000
398 4.1136 0.00000
399 4.2399 0.00000
400 4.2579 0.00000
401 4.7031 0.00000
402 4.9992 0.00000
403 5.0462 0.00000
404 5.0529 0.00000
405 5.1698 0.00000
406 5.1941 0.00000
407 5.2638 0.00000
408 5.3224 0.00000
409 5.3829 0.00000
410 5.4232 0.00000
411 5.4543 0.00000
412 5.5185 0.00000
413 5.5849 0.00000
414 5.6756 0.00000
415 5.7423 0.00000
416 5.7792 0.00000
417 5.8773 0.00000
418 5.9018 0.00000
419 5.9372 0.00000
420 5.9701 0.00000
421 5.9820 0.00000
422 5.9864 0.00000
423 5.9984 0.00000
424 6.0416 0.00000
425 6.0745 0.00000
426 6.1254 0.00000
427 6.1486 0.00000
428 6.2569 0.00000
429 6.3400 0.00000
430 6.4596 0.00000
431 6.5133 0.00000
432 6.5422 0.00000
433 6.6498 0.00000
434 6.6983 0.00000
435 6.7295 0.00000
436 6.7575 0.00000
437 6.7809 0.00000
438 6.7967 0.00000
439 6.8105 0.00000
440 6.8751 0.00000
441 6.8945 0.00000
442 6.9357 0.00000
443 6.9666 0.00000
444 7.0625 0.00000
445 7.1588 0.00000
446 7.1867 0.00000
447 7.2368 0.00000
448 7.3138 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2052 1.00000
2 -21.9613 1.00000
3 -21.3751 1.00000
4 -20.6279 1.00000
5 -10.3698 1.00000
6 -9.5826 1.00000
7 -9.5667 1.00000
8 -9.2982 1.00000
9 -8.8939 1.00000
10 -8.2868 1.00000
11 -8.2805 1.00000
12 -8.2065 1.00000
13 -7.5725 1.00000
14 -7.3995 1.00000
15 -7.3917 1.00000
16 -7.2675 1.00000
17 -7.2505 1.00000
18 -7.0926 1.00000
19 -7.0608 1.00000
20 -7.0566 1.00000
21 -7.0368 1.00000
22 -7.0233 1.00000
23 -6.8801 1.00000
24 -6.8766 1.00000
25 -6.8210 1.00000
26 -6.7257 1.00000
27 -6.7158 1.00000
28 -6.6948 1.00000
29 -6.6628 1.00000
30 -6.6528 1.00000
31 -6.6282 1.00000
32 -6.5413 1.00000
33 -6.5297 1.00000
34 -6.5155 1.00000
35 -6.4391 1.00000
36 -6.4361 1.00000
37 -6.4224 1.00000
38 -6.3959 1.00000
39 -6.3845 1.00000
40 -6.3311 1.00000
41 -6.3190 1.00000
42 -6.3111 1.00000
43 -6.2906 1.00000
44 -6.2853 1.00000
45 -6.1823 1.00000
46 -6.1733 1.00000
47 -6.1620 1.00000
48 -6.1158 1.00000
49 -6.0740 1.00000
50 -6.0726 1.00000
51 -6.0189 1.00000
52 -6.0062 1.00000
53 -5.9833 1.00000
54 -5.9752 1.00000
55 -5.9537 1.00000
56 -5.9444 1.00000
57 -5.9392 1.00000
58 -5.9207 1.00000
59 -5.9152 1.00000
60 -5.9133 1.00000
61 -5.9050 1.00000
62 -5.9023 1.00000
63 -5.8998 1.00000
64 -5.8939 1.00000
65 -5.8152 1.00000
66 -5.8056 1.00000
67 -5.7647 1.00000
68 -5.7416 1.00000
69 -5.7215 1.00000
70 -5.6727 1.00000
71 -5.6443 1.00000
72 -5.6169 1.00000
73 -5.5616 1.00000
74 -5.5447 1.00000
75 -5.5436 1.00000
76 -5.5051 1.00000
77 -5.4933 1.00000
78 -5.4895 1.00000
79 -5.3598 1.00000
80 -5.3562 1.00000
81 -5.2459 1.00000
82 -5.2394 1.00000
83 -5.1783 1.00000
84 -5.1706 1.00000
85 -5.1353 1.00000
86 -5.1208 1.00000
87 -5.1163 1.00000
88 -5.0364 1.00000
89 -5.0293 1.00000
90 -5.0118 1.00000
91 -5.0013 1.00000
92 -4.9702 1.00000
93 -4.9627 1.00000
94 -4.9340 1.00000
95 -4.9284 1.00000
96 -4.9172 1.00000
97 -4.8442 1.00000
98 -4.8362 1.00000
99 -4.8059 1.00000
100 -4.7784 1.00000
101 -4.7640 1.00000
102 -4.7361 1.00000
103 -4.7268 1.00000
104 -4.7075 1.00000
105 -4.7036 1.00000
106 -4.6764 1.00000
107 -4.6542 1.00000
108 -4.6101 1.00000
109 -4.5834 1.00000
110 -4.5755 1.00000
111 -4.5512 1.00000
112 -4.5415 1.00000
113 -4.5144 1.00000
114 -4.4987 1.00000
115 -4.4653 1.00000
116 -4.4568 1.00000
117 -4.4174 1.00000
118 -4.3360 1.00000
119 -4.3264 1.00000
120 -4.3147 1.00000
121 -4.2957 1.00000
122 -4.2779 1.00000
123 -4.2293 1.00000
124 -4.2078 1.00000
125 -4.1835 1.00000
126 -4.1319 1.00000
127 -4.1219 1.00000
128 -4.1173 1.00000
129 -4.1005 1.00000
130 -4.0834 1.00000
131 -4.0743 1.00000
132 -4.0238 1.00000
133 -4.0149 1.00000
134 -4.0142 1.00000
135 -4.0098 1.00000
136 -3.9988 1.00000
137 -3.9652 1.00000
138 -3.9448 1.00000
139 -3.9326 1.00000
140 -3.9197 1.00000
141 -3.9060 1.00000
142 -3.8922 1.00000
143 -3.8826 1.00000
144 -3.8441 1.00000
145 -3.8261 1.00000
146 -3.8193 1.00000
147 -3.7286 1.00000
148 -3.7234 1.00000
149 -3.7150 1.00000
150 -3.7114 1.00000
151 -3.7021 1.00000
152 -3.6993 1.00000
153 -3.6715 1.00000
154 -3.6372 1.00000
155 -3.6308 1.00000
156 -3.6138 1.00000
157 -3.5866 1.00000
158 -3.5814 1.00000
159 -3.5635 1.00000
160 -3.5576 1.00000
161 -3.5307 1.00000
162 -3.5188 1.00000
163 -3.5139 1.00000
164 -3.5039 1.00000
165 -3.4968 1.00000
166 -3.4894 1.00000
167 -3.4825 1.00000
168 -3.4597 1.00000
169 -3.4478 1.00000
170 -3.4381 1.00000
171 -3.3907 1.00000
172 -3.3852 1.00000
173 -3.3695 1.00000
174 -3.3589 1.00000
175 -3.3549 1.00000
176 -3.3436 1.00000
177 -3.3309 1.00000
178 -3.3260 1.00000
179 -3.3118 1.00000
180 -3.3007 1.00000
181 -3.2952 1.00000
182 -3.2438 1.00000
183 -3.2345 1.00000
184 -3.2214 1.00000
185 -3.2008 1.00000
186 -3.1960 1.00000
187 -3.1874 1.00000
188 -3.1648 1.00000
189 -3.1635 1.00000
190 -3.1470 1.00000
191 -3.1422 1.00000
192 -3.1374 1.00000
193 -3.1317 1.00000
194 -3.1168 1.00000
195 -3.1137 1.00000
196 -3.1041 1.00000
197 -3.0914 1.00000
198 -3.0549 1.00000
199 -3.0320 1.00000
200 -2.9606 1.00000
201 -2.9432 1.00000
202 -2.9354 1.00000
203 -2.9324 1.00000
204 -2.8706 1.00000
205 -2.8547 1.00000
206 -2.8475 1.00000
207 -2.8268 1.00000
208 -2.8226 1.00000
209 -2.7901 1.00000
210 -2.7324 1.00000
211 -2.7184 1.00000
212 -2.7130 1.00000
213 -2.7106 1.00000
214 -2.7035 1.00000
215 -2.5777 1.00000
216 -2.5686 1.00000
217 -2.5533 1.00000
218 -2.5459 1.00000
219 -2.5308 1.00000
220 -2.5169 1.00000
221 -2.4419 1.00000
222 -2.3960 1.00000
223 -2.3923 1.00000
224 -2.3826 1.00000
225 -2.3789 1.00000
226 -2.3741 1.00000
227 -2.3694 1.00000
228 -2.3652 1.00000
229 -2.3598 1.00000
230 -2.3479 1.00000
231 -2.3345 1.00000
232 -2.3290 1.00000
233 -2.2957 1.00000
234 -2.2808 1.00000
235 -2.2686 1.00000
236 -2.2602 1.00000
237 -2.2539 1.00000
238 -2.1792 1.00000
239 -2.1745 1.00000
240 -2.1663 1.00000
241 -2.1636 1.00000
242 -2.1227 1.00000
243 -2.1099 1.00000
244 -2.0912 1.00000
245 -2.0412 1.00000
246 -2.0039 1.00000
247 -1.9711 1.00000
248 -1.9676 1.00000
249 -1.9365 1.00000
250 -1.9248 1.00000
251 -1.9088 1.00000
252 -1.8997 1.00000
253 -1.8290 1.00000
254 -1.8238 1.00000
255 -1.7955 1.00000
256 -1.7813 1.00000
257 -1.7199 1.00000
258 -1.7152 1.00000
259 -1.6405 1.00000
260 -1.6243 1.00000
261 -1.6152 1.00000
262 -1.5984 1.00000
263 -1.5871 1.00000
264 -1.5779 1.00000
265 -1.5753 1.00000
266 -1.5326 1.00000
267 -1.5206 1.00000
268 -1.4444 1.00000
269 -1.4303 1.00000
270 -1.4090 1.00000
271 -1.4015 1.00000
272 -1.3974 1.00000
273 -1.3755 1.00000
274 -1.3560 1.00000
275 -1.3520 1.00000
276 -1.3325 1.00000
277 -1.3267 1.00000
278 -1.3168 1.00000
279 -1.3105 1.00000
280 -1.3039 1.00000
281 -1.2800 1.00000
282 -1.2684 1.00000
283 -1.2619 1.00000
284 -1.2377 1.00000
285 -1.2130 1.00000
286 -1.2093 1.00000
287 -1.1952 1.00000
288 -1.1708 1.00000
289 -1.1423 1.00000
290 -1.1082 1.00000
291 -1.1057 1.00000
292 -1.0702 1.00000
293 -1.0504 1.00000
294 -1.0480 1.00000
295 -1.0442 1.00000
296 -1.0371 1.00000
297 -1.0095 1.00000
298 -0.8979 1.00000
299 -0.8844 1.00000
300 -0.8540 1.00000
301 -0.8414 1.00000
302 -0.8286 1.00000
303 -0.8249 1.00000
304 -0.8075 1.00000
305 -0.7816 1.00000
306 -0.7624 1.00000
307 -0.7288 1.00000
308 -0.7100 1.00000
309 -0.6946 1.00000
310 -0.6599 1.00000
311 -0.6440 1.00000
312 -0.6430 1.00000
313 -0.6273 1.00000
314 -0.5942 1.00000
315 -0.5814 1.00000
316 -0.5762 1.00000
317 -0.5330 1.00000
318 -0.5268 1.00000
319 -0.5202 1.00000
320 -0.5053 1.00000
321 -0.4695 1.00000
322 -0.4628 1.00000
323 -0.4285 1.00000
324 -0.4247 1.00000
325 -0.4040 1.00000
326 -0.4007 1.00000
327 -0.3921 1.00000
328 -0.3812 1.00001
329 -0.3792 1.00002
330 -0.3500 1.00042
331 -0.3455 1.00064
332 -0.3331 1.00195
333 -0.3325 1.00205
334 -0.3197 1.00548
335 -0.3146 1.00773
336 -0.2686 1.03207
337 -0.2306 0.76316
338 -0.2054 0.35488
339 -0.1997 0.26647
340 -0.1864 0.10137
341 -0.1500 -0.03500
342 -0.1412 -0.02950
343 -0.1373 -0.02598
344 -0.1322 -0.02132
345 -0.1284 -0.01790
346 -0.1257 -0.01569
347 -0.0985 -0.00257
348 -0.0961 -0.00212
349 0.0198 -0.00000
350 0.0494 -0.00000
351 0.0600 -0.00000
352 0.0904 -0.00000
353 0.1000 -0.00000
354 0.1202 -0.00000
355 0.1293 -0.00000
356 0.1369 -0.00000
357 0.3268 -0.00000
358 0.4425 -0.00000
359 0.4604 -0.00000
360 0.4620 -0.00000
361 0.5568 -0.00000
362 0.6010 -0.00000
363 0.6433 -0.00000
364 0.6531 -0.00000
365 0.7265 -0.00000
366 1.2302 0.00000
367 1.3019 0.00000
368 1.3949 0.00000
369 1.4034 0.00000
370 1.4787 0.00000
371 1.5609 0.00000
372 1.6650 0.00000
373 1.7107 0.00000
374 1.7682 0.00000
375 1.7706 0.00000
376 1.8529 0.00000
377 1.9703 0.00000
378 2.0940 0.00000
379 2.0991 0.00000
380 2.2773 0.00000
381 2.2817 0.00000
382 2.7289 0.00000
383 2.7635 0.00000
384 2.7727 0.00000
385 2.8094 0.00000
386 2.9586 0.00000
387 3.0527 0.00000
388 3.3142 0.00000
389 3.3158 0.00000
390 3.3445 0.00000
391 3.3627 0.00000
392 3.7517 0.00000
393 3.7920 0.00000
394 3.9144 0.00000
395 3.9474 0.00000
396 4.0194 0.00000
397 4.0846 0.00000
398 4.1262 0.00000
399 4.2415 0.00000
400 4.2567 0.00000
401 4.6816 0.00000
402 5.0358 0.00000
403 5.0468 0.00000
404 5.0599 0.00000
405 5.1145 0.00000
406 5.1980 0.00000
407 5.2518 0.00000
408 5.3582 0.00000
409 5.3926 0.00000
410 5.4382 0.00000
411 5.4536 0.00000
412 5.5188 0.00000
413 5.6038 0.00000
414 5.7090 0.00000
415 5.7292 0.00000
416 5.7765 0.00000
417 5.8372 0.00000
418 5.9148 0.00000
419 5.9564 0.00000
420 5.9720 0.00000
421 5.9792 0.00000
422 5.9893 0.00000
423 6.0013 0.00000
424 6.0372 0.00000
425 6.0560 0.00000
426 6.0782 0.00000
427 6.1348 0.00000
428 6.2106 0.00000
429 6.3764 0.00000
430 6.4743 0.00000
431 6.4928 0.00000
432 6.5368 0.00000
433 6.6129 0.00000
434 6.6741 0.00000
435 6.7188 0.00000
436 6.7509 0.00000
437 6.7751 0.00000
438 6.8064 0.00000
439 6.8378 0.00000
440 6.8640 0.00000
441 6.9075 0.00000
442 6.9537 0.00000
443 6.9753 0.00000
444 7.0903 0.00000
445 7.1354 0.00000
446 7.2136 0.00000
447 7.2378 0.00000
448 7.3143 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.2051 1.00000
2 -21.9613 1.00000
3 -21.3751 1.00000
4 -20.6280 1.00000
5 -10.3698 1.00000
6 -9.5841 1.00000
7 -9.5655 1.00000
8 -9.2984 1.00000
9 -8.8939 1.00000
10 -8.2844 1.00000
11 -8.2818 1.00000
12 -8.2067 1.00000
13 -7.5744 1.00000
14 -7.3962 1.00000
15 -7.3930 1.00000
16 -7.2771 1.00000
17 -7.2338 1.00000
18 -7.0891 1.00000
19 -7.0612 1.00000
20 -7.0560 1.00000
21 -7.0437 1.00000
22 -7.0277 1.00000
23 -6.8856 1.00000
24 -6.8739 1.00000
25 -6.8214 1.00000
26 -6.7230 1.00000
27 -6.7187 1.00000
28 -6.6986 1.00000
29 -6.6629 1.00000
30 -6.6520 1.00000
31 -6.6259 1.00000
32 -6.5411 1.00000
33 -6.5363 1.00000
34 -6.5078 1.00000
35 -6.4382 1.00000
36 -6.4353 1.00000
37 -6.4200 1.00000
38 -6.3940 1.00000
39 -6.3840 1.00000
40 -6.3270 1.00000
41 -6.3193 1.00000
42 -6.3138 1.00000
43 -6.2922 1.00000
44 -6.2894 1.00000
45 -6.1783 1.00000
46 -6.1758 1.00000
47 -6.1586 1.00000
48 -6.1130 1.00000
49 -6.0809 1.00000
50 -6.0735 1.00000
51 -6.0080 1.00000
52 -6.0046 1.00000
53 -5.9875 1.00000
54 -5.9743 1.00000
55 -5.9530 1.00000
56 -5.9465 1.00000
57 -5.9307 1.00000
58 -5.9237 1.00000
59 -5.9187 1.00000
60 -5.9135 1.00000
61 -5.9092 1.00000
62 -5.9007 1.00000
63 -5.8983 1.00000
64 -5.8964 1.00000
65 -5.8133 1.00000
66 -5.8088 1.00000
67 -5.7624 1.00000
68 -5.7400 1.00000
69 -5.7263 1.00000
70 -5.6745 1.00000
71 -5.6479 1.00000
72 -5.6103 1.00000
73 -5.5636 1.00000
74 -5.5479 1.00000
75 -5.5428 1.00000
76 -5.5025 1.00000
77 -5.4937 1.00000
78 -5.4894 1.00000
79 -5.3570 1.00000
80 -5.3547 1.00000
81 -5.2445 1.00000
82 -5.2383 1.00000
83 -5.1895 1.00000
84 -5.1779 1.00000
85 -5.1360 1.00000
86 -5.1215 1.00000
87 -5.1105 1.00000
88 -5.0389 1.00000
89 -5.0289 1.00000
90 -5.0119 1.00000
91 -5.0018 1.00000
92 -4.9759 1.00000
93 -4.9625 1.00000
94 -4.9379 1.00000
95 -4.9286 1.00000
96 -4.8960 1.00000
97 -4.8652 1.00000
98 -4.8352 1.00000
99 -4.8085 1.00000
100 -4.7783 1.00000
101 -4.7422 1.00000
102 -4.7347 1.00000
103 -4.7237 1.00000
104 -4.7076 1.00000
105 -4.7019 1.00000
106 -4.6631 1.00000
107 -4.6503 1.00000
108 -4.6230 1.00000
109 -4.5862 1.00000
110 -4.5729 1.00000
111 -4.5540 1.00000
112 -4.5492 1.00000
113 -4.5143 1.00000
114 -4.5000 1.00000
115 -4.4668 1.00000
116 -4.4530 1.00000
117 -4.4140 1.00000
118 -4.3405 1.00000
119 -4.3275 1.00000
120 -4.3203 1.00000
121 -4.2938 1.00000
122 -4.2770 1.00000
123 -4.2298 1.00000
124 -4.2073 1.00000
125 -4.1760 1.00000
126 -4.1324 1.00000
127 -4.1188 1.00000
128 -4.1174 1.00000
129 -4.1056 1.00000
130 -4.0841 1.00000
131 -4.0730 1.00000
132 -4.0237 1.00000
133 -4.0179 1.00000
134 -4.0139 1.00000
135 -4.0049 1.00000
136 -3.9955 1.00000
137 -3.9578 1.00000
138 -3.9410 1.00000
139 -3.9376 1.00000
140 -3.9176 1.00000
141 -3.9110 1.00000
142 -3.8941 1.00000
143 -3.8905 1.00000
144 -3.8538 1.00000
145 -3.8402 1.00000
146 -3.8108 1.00000
147 -3.7312 1.00000
148 -3.7207 1.00000
149 -3.7156 1.00000
150 -3.7087 1.00000
151 -3.7016 1.00000
152 -3.6982 1.00000
153 -3.6718 1.00000
154 -3.6320 1.00000
155 -3.6301 1.00000
156 -3.6103 1.00000
157 -3.5891 1.00000
158 -3.5840 1.00000
159 -3.5665 1.00000
160 -3.5579 1.00000
161 -3.5294 1.00000
162 -3.5186 1.00000
163 -3.5165 1.00000
164 -3.5113 1.00000
165 -3.4928 1.00000
166 -3.4915 1.00000
167 -3.4848 1.00000
168 -3.4625 1.00000
169 -3.4455 1.00000
170 -3.4394 1.00000
171 -3.3914 1.00000
172 -3.3880 1.00000
173 -3.3701 1.00000
174 -3.3564 1.00000
175 -3.3524 1.00000
176 -3.3399 1.00000
177 -3.3334 1.00000
178 -3.3255 1.00000
179 -3.3134 1.00000
180 -3.2985 1.00000
181 -3.2918 1.00000
182 -3.2461 1.00000
183 -3.2364 1.00000
184 -3.2216 1.00000
185 -3.1983 1.00000
186 -3.1890 1.00000
187 -3.1864 1.00000
188 -3.1693 1.00000
189 -3.1572 1.00000
190 -3.1510 1.00000
191 -3.1422 1.00000
192 -3.1362 1.00000
193 -3.1306 1.00000
194 -3.1123 1.00000
195 -3.1058 1.00000
196 -3.1033 1.00000
197 -3.0877 1.00000
198 -3.0674 1.00000
199 -3.0320 1.00000
200 -2.9518 1.00000
201 -2.9486 1.00000
202 -2.9362 1.00000
203 -2.9268 1.00000
204 -2.8695 1.00000
205 -2.8614 1.00000
206 -2.8460 1.00000
207 -2.8259 1.00000
208 -2.8185 1.00000
209 -2.8045 1.00000
210 -2.7335 1.00000
211 -2.7208 1.00000
212 -2.7187 1.00000
213 -2.7100 1.00000
214 -2.7036 1.00000
215 -2.5798 1.00000
216 -2.5717 1.00000
217 -2.5466 1.00000
218 -2.5456 1.00000
219 -2.5363 1.00000
220 -2.5074 1.00000
221 -2.4445 1.00000
222 -2.3956 1.00000
223 -2.3875 1.00000
224 -2.3837 1.00000
225 -2.3769 1.00000
226 -2.3704 1.00000
227 -2.3697 1.00000
228 -2.3646 1.00000
229 -2.3605 1.00000
230 -2.3449 1.00000
231 -2.3367 1.00000
232 -2.3263 1.00000
233 -2.2955 1.00000
234 -2.2761 1.00000
235 -2.2734 1.00000
236 -2.2579 1.00000
237 -2.2524 1.00000
238 -2.1813 1.00000
239 -2.1768 1.00000
240 -2.1637 1.00000
241 -2.1610 1.00000
242 -2.1204 1.00000
243 -2.1098 1.00000
244 -2.1022 1.00000
245 -2.0369 1.00000
246 -2.0028 1.00000
247 -1.9714 1.00000
248 -1.9639 1.00000
249 -1.9332 1.00000
250 -1.9219 1.00000
251 -1.9140 1.00000
252 -1.9049 1.00000
253 -1.8306 1.00000
254 -1.8208 1.00000
255 -1.7929 1.00000
256 -1.7851 1.00000
257 -1.7215 1.00000
258 -1.7112 1.00000
259 -1.6460 1.00000
260 -1.6218 1.00000
261 -1.6172 1.00000
262 -1.5975 1.00000
263 -1.5893 1.00000
264 -1.5780 1.00000
265 -1.5736 1.00000
266 -1.5316 1.00000
267 -1.5206 1.00000
268 -1.4423 1.00000
269 -1.4333 1.00000
270 -1.4092 1.00000
271 -1.4043 1.00000
272 -1.3981 1.00000
273 -1.3768 1.00000
274 -1.3544 1.00000
275 -1.3488 1.00000
276 -1.3314 1.00000
277 -1.3189 1.00000
278 -1.3133 1.00000
279 -1.3105 1.00000
280 -1.3033 1.00000
281 -1.2765 1.00000
282 -1.2697 1.00000
283 -1.2627 1.00000
284 -1.2386 1.00000
285 -1.2142 1.00000
286 -1.2074 1.00000
287 -1.1950 1.00000
288 -1.1711 1.00000
289 -1.1551 1.00000
290 -1.1085 1.00000
291 -1.1048 1.00000
292 -1.0702 1.00000
293 -1.0516 1.00000
294 -1.0463 1.00000
295 -1.0439 1.00000
296 -1.0353 1.00000
297 -1.0076 1.00000
298 -0.8956 1.00000
299 -0.8843 1.00000
300 -0.8650 1.00000
301 -0.8407 1.00000
302 -0.8297 1.00000
303 -0.8264 1.00000
304 -0.7943 1.00000
305 -0.7803 1.00000
306 -0.7652 1.00000
307 -0.7254 1.00000
308 -0.7080 1.00000
309 -0.6943 1.00000
310 -0.6571 1.00000
311 -0.6449 1.00000
312 -0.6415 1.00000
313 -0.6310 1.00000
314 -0.5943 1.00000
315 -0.5824 1.00000
316 -0.5817 1.00000
317 -0.5320 1.00000
318 -0.5270 1.00000
319 -0.5219 1.00000
320 -0.5051 1.00000
321 -0.4693 1.00000
322 -0.4624 1.00000
323 -0.4302 1.00000
324 -0.4201 1.00000
325 -0.4092 1.00000
326 -0.4010 1.00000
327 -0.3948 1.00000
328 -0.3794 1.00002
329 -0.3773 1.00002
330 -0.3480 1.00050
331 -0.3467 1.00057
332 -0.3340 1.00180
333 -0.3305 1.00240
334 -0.3219 1.00469
335 -0.3139 1.00809
336 -0.2767 1.03535
337 -0.2299 0.75298
338 -0.2062 0.36814
339 -0.1980 0.24297
340 -0.1879 0.11655
341 -0.1499 -0.03494
342 -0.1399 -0.02834
343 -0.1332 -0.02221
344 -0.1311 -0.02035
345 -0.1262 -0.01610
346 -0.1219 -0.01276
347 -0.0992 -0.00272
348 -0.0952 -0.00196
349 0.0323 -0.00000
350 0.0556 -0.00000
351 0.0602 -0.00000
352 0.0846 -0.00000
353 0.0972 -0.00000
354 0.1155 -0.00000
355 0.1285 -0.00000
356 0.1368 -0.00000
357 0.3204 -0.00000
358 0.4472 -0.00000
359 0.4611 -0.00000
360 0.4624 -0.00000
361 0.5618 -0.00000
362 0.5907 -0.00000
363 0.6449 -0.00000
364 0.6502 -0.00000
365 0.7183 -0.00000
366 1.2305 0.00000
367 1.3005 0.00000
368 1.4004 0.00000
369 1.4031 0.00000
370 1.4568 0.00000
371 1.5725 0.00000
372 1.6738 0.00000
373 1.7139 0.00000
374 1.7666 0.00000
375 1.7706 0.00000
376 1.8678 0.00000
377 1.9567 0.00000
378 2.0909 0.00000
379 2.0982 0.00000
380 2.2750 0.00000
381 2.2821 0.00000
382 2.7354 0.00000
383 2.7580 0.00000
384 2.7752 0.00000
385 2.8025 0.00000
386 2.9407 0.00000
387 3.0841 0.00000
388 3.3129 0.00000
389 3.3179 0.00000
390 3.3341 0.00000
391 3.3649 0.00000
392 3.7631 0.00000
393 3.8070 0.00000
394 3.8838 0.00000
395 3.9326 0.00000
396 4.0436 0.00000
397 4.0823 0.00000
398 4.1030 0.00000
399 4.2431 0.00000
400 4.2657 0.00000
401 4.6926 0.00000
402 4.9950 0.00000
403 5.0445 0.00000
404 5.0523 0.00000
405 5.1500 0.00000
406 5.2278 0.00000
407 5.2697 0.00000
408 5.3601 0.00000
409 5.4044 0.00000
410 5.4227 0.00000
411 5.4608 0.00000
412 5.4851 0.00000
413 5.5767 0.00000
414 5.6848 0.00000
415 5.7471 0.00000
416 5.7876 0.00000
417 5.8521 0.00000
418 5.8992 0.00000
419 5.9269 0.00000
420 5.9648 0.00000
421 5.9819 0.00000
422 5.9936 0.00000
423 5.9997 0.00000
424 6.0139 0.00000
425 6.0430 0.00000
426 6.1084 0.00000
427 6.1599 0.00000
428 6.2076 0.00000
429 6.3495 0.00000
430 6.4486 0.00000
431 6.5029 0.00000
432 6.5915 0.00000
433 6.6412 0.00000
434 6.6678 0.00000
435 6.7159 0.00000
436 6.7268 0.00000
437 6.7792 0.00000
438 6.7943 0.00000
439 6.8297 0.00000
440 6.8837 0.00000
441 6.9100 0.00000
442 6.9449 0.00000
443 6.9726 0.00000
444 7.0569 0.00000
445 7.1272 0.00000
446 7.1797 0.00000
447 7.2223 0.00000
448 7.2768 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2052 1.00000
2 -21.9614 1.00000
3 -21.3751 1.00000
4 -20.6279 1.00000
5 -10.3698 1.00000
6 -9.5762 1.00000
7 -9.2993 1.00000
8 -9.1147 1.00000
9 -9.1072 1.00000
10 -9.1030 1.00000
11 -7.7805 1.00000
12 -7.7575 1.00000
13 -7.7505 1.00000
14 -7.4190 1.00000
15 -7.4126 1.00000
16 -7.4042 1.00000
17 -7.2208 1.00000
18 -6.9557 1.00000
19 -6.9416 1.00000
20 -6.9375 1.00000
21 -6.9349 1.00000
22 -6.9329 1.00000
23 -6.9263 1.00000
24 -6.6943 1.00000
25 -6.6713 1.00000
26 -6.6571 1.00000
27 -6.6482 1.00000
28 -6.6271 1.00000
29 -6.6194 1.00000
30 -6.6169 1.00000
31 -6.5775 1.00000
32 -6.5739 1.00000
33 -6.5704 1.00000
34 -6.5653 1.00000
35 -6.5591 1.00000
36 -6.5554 1.00000
37 -6.4340 1.00000
38 -6.4278 1.00000
39 -6.4237 1.00000
40 -6.4183 1.00000
41 -6.4149 1.00000
42 -6.4082 1.00000
43 -6.3888 1.00000
44 -6.3793 1.00000
45 -6.3722 1.00000
46 -6.3713 1.00000
47 -6.3597 1.00000
48 -6.1381 1.00000
49 -6.1294 1.00000
50 -6.1261 1.00000
51 -6.1246 1.00000
52 -6.1214 1.00000
53 -6.1188 1.00000
54 -6.0129 1.00000
55 -6.0036 1.00000
56 -5.9961 1.00000
57 -5.9575 1.00000
58 -5.9223 1.00000
59 -5.9189 1.00000
60 -5.9149 1.00000
61 -5.9143 1.00000
62 -5.9123 1.00000
63 -5.7231 1.00000
64 -5.6498 1.00000
65 -5.6438 1.00000
66 -5.6236 1.00000
67 -5.6211 1.00000
68 -5.6171 1.00000
69 -5.6142 1.00000
70 -5.6132 1.00000
71 -5.6122 1.00000
72 -5.6066 1.00000
73 -5.5845 1.00000
74 -5.5799 1.00000
75 -5.5396 1.00000
76 -5.4872 1.00000
77 -5.4824 1.00000
78 -5.4809 1.00000
79 -5.4790 1.00000
80 -5.4766 1.00000
81 -5.4689 1.00000
82 -5.3541 1.00000
83 -5.3474 1.00000
84 -5.3326 1.00000
85 -5.1523 1.00000
86 -5.1287 1.00000
87 -5.1226 1.00000
88 -5.0379 1.00000
89 -5.0022 1.00000
90 -4.9994 1.00000
91 -4.9954 1.00000
92 -4.9924 1.00000
93 -4.9874 1.00000
94 -4.9785 1.00000
95 -4.9740 1.00000
96 -4.9662 1.00000
97 -4.9643 1.00000
98 -4.9438 1.00000
99 -4.8597 1.00000
100 -4.8516 1.00000
101 -4.8489 1.00000
102 -4.7843 1.00000
103 -4.7355 1.00000
104 -4.6704 1.00000
105 -4.6637 1.00000
106 -4.6597 1.00000
107 -4.6538 1.00000
108 -4.6491 1.00000
109 -4.6340 1.00000
110 -4.6072 1.00000
111 -4.5165 1.00000
112 -4.5139 1.00000
113 -4.4913 1.00000
114 -4.3869 1.00000
115 -4.3850 1.00000
116 -4.3618 1.00000
117 -4.3056 1.00000
118 -4.2886 1.00000
119 -4.2832 1.00000
120 -4.2791 1.00000
121 -4.2770 1.00000
122 -4.2735 1.00000
123 -4.2710 1.00000
124 -4.2689 1.00000
125 -4.2589 1.00000
126 -4.2548 1.00000
127 -4.2511 1.00000
128 -4.2371 1.00000
129 -4.1791 1.00000
130 -4.0138 1.00000
131 -3.9910 1.00000
132 -3.9837 1.00000
133 -3.9591 1.00000
134 -3.9552 1.00000
135 -3.9477 1.00000
136 -3.9438 1.00000
137 -3.9293 1.00000
138 -3.9134 1.00000
139 -3.8928 1.00000
140 -3.8760 1.00000
141 -3.8166 1.00000
142 -3.8129 1.00000
143 -3.8086 1.00000
144 -3.8052 1.00000
145 -3.7981 1.00000
146 -3.7957 1.00000
147 -3.7187 1.00000
148 -3.7128 1.00000
149 -3.7067 1.00000
150 -3.7026 1.00000
151 -3.6990 1.00000
152 -3.6958 1.00000
153 -3.6913 1.00000
154 -3.6777 1.00000
155 -3.6648 1.00000
156 -3.6394 1.00000
157 -3.6367 1.00000
158 -3.6228 1.00000
159 -3.6189 1.00000
160 -3.6091 1.00000
161 -3.6013 1.00000
162 -3.5700 1.00000
163 -3.5675 1.00000
164 -3.5567 1.00000
165 -3.5152 1.00000
166 -3.4961 1.00000
167 -3.4772 1.00000
168 -3.4508 1.00000
169 -3.4289 1.00000
170 -3.4242 1.00000
171 -3.4168 1.00000
172 -3.4121 1.00000
173 -3.4060 1.00000
174 -3.4031 1.00000
175 -3.3981 1.00000
176 -3.3942 1.00000
177 -3.3832 1.00000
178 -3.3704 1.00000
179 -3.3654 1.00000
180 -3.3538 1.00000
181 -3.3317 1.00000
182 -3.3278 1.00000
183 -3.3161 1.00000
184 -3.2734 1.00000
185 -3.2692 1.00000
186 -3.2580 1.00000
187 -3.2360 1.00000
188 -3.2330 1.00000
189 -3.2201 1.00000
190 -3.1944 1.00000
191 -3.1590 1.00000
192 -3.1185 1.00000
193 -3.0950 1.00000
194 -3.0891 1.00000
195 -3.0835 1.00000
196 -3.0765 1.00000
197 -2.9793 1.00000
198 -2.9762 1.00000
199 -2.9709 1.00000
200 -2.9687 1.00000
201 -2.9617 1.00000
202 -2.9414 1.00000
203 -2.9341 1.00000
204 -2.9034 1.00000
205 -2.8960 1.00000
206 -2.8669 1.00000
207 -2.8185 1.00000
208 -2.7903 1.00000
209 -2.7831 1.00000
210 -2.6877 1.00000
211 -2.6713 1.00000
212 -2.6680 1.00000
213 -2.4526 1.00000
214 -2.4274 1.00000
215 -2.4133 1.00000
216 -2.3999 1.00000
217 -2.3457 1.00000
218 -2.3359 1.00000
219 -2.3291 1.00000
220 -2.3247 1.00000
221 -2.3192 1.00000
222 -2.3140 1.00000
223 -2.3001 1.00000
224 -2.2907 1.00000
225 -2.2848 1.00000
226 -2.2541 1.00000
227 -2.2375 1.00000
228 -2.2265 1.00000
229 -2.2171 1.00000
230 -2.2036 1.00000
231 -2.1913 1.00000
232 -2.1806 1.00000
233 -2.1758 1.00000
234 -2.1723 1.00000
235 -2.1658 1.00000
236 -2.1568 1.00000
237 -2.1485 1.00000
238 -2.1441 1.00000
239 -2.0773 1.00000
240 -2.0641 1.00000
241 -2.0576 1.00000
242 -2.0527 1.00000
243 -2.0467 1.00000
244 -2.0387 1.00000
245 -2.0184 1.00000
246 -2.0137 1.00000
247 -1.9568 1.00000
248 -1.9251 1.00000
249 -1.9168 1.00000
250 -1.9116 1.00000
251 -1.9081 1.00000
252 -1.9029 1.00000
253 -1.8922 1.00000
254 -1.8891 1.00000
255 -1.8820 1.00000
256 -1.8569 1.00000
257 -1.8524 1.00000
258 -1.8354 1.00000
259 -1.8173 1.00000
260 -1.8130 1.00000
261 -1.8065 1.00000
262 -1.6004 1.00000
263 -1.5798 1.00000
264 -1.5564 1.00000
265 -1.4797 1.00000
266 -1.4728 1.00000
267 -1.4699 1.00000
268 -1.4238 1.00000
269 -1.4153 1.00000
270 -1.4095 1.00000
271 -1.4059 1.00000
272 -1.4032 1.00000
273 -1.3827 1.00000
274 -1.3123 1.00000
275 -1.3078 1.00000
276 -1.2888 1.00000
277 -1.2125 1.00000
278 -1.2015 1.00000
279 -1.1993 1.00000
280 -1.1937 1.00000
281 -1.1896 1.00000
282 -1.1856 1.00000
283 -1.1716 1.00000
284 -1.1635 1.00000
285 -1.1453 1.00000
286 -1.0806 1.00000
287 -1.0585 1.00000
288 -1.0493 1.00000
289 -1.0404 1.00000
290 -1.0377 1.00000
291 -1.0350 1.00000
292 -1.0310 1.00000
293 -1.0272 1.00000
294 -1.0244 1.00000
295 -1.0228 1.00000
296 -1.0175 1.00000
297 -0.9954 1.00000
298 -0.9888 1.00000
299 -0.9843 1.00000
300 -0.9771 1.00000
301 -0.9337 1.00000
302 -0.9170 1.00000
303 -0.8922 1.00000
304 -0.8251 1.00000
305 -0.7514 1.00000
306 -0.7435 1.00000
307 -0.7350 1.00000
308 -0.7274 1.00000
309 -0.7268 1.00000
310 -0.6884 1.00000
311 -0.6280 1.00000
312 -0.6238 1.00000
313 -0.6136 1.00000
314 -0.5621 1.00000
315 -0.5531 1.00000
316 -0.5486 1.00000
317 -0.5462 1.00000
318 -0.5389 1.00000
319 -0.5245 1.00000
320 -0.5148 1.00000
321 -0.5120 1.00000
322 -0.4915 1.00000
323 -0.4564 1.00000
324 -0.4505 1.00000
325 -0.4464 1.00000
326 -0.4423 1.00000
327 -0.4343 1.00000
328 -0.4218 1.00000
329 -0.4051 1.00000
330 -0.3969 1.00000
331 -0.3900 1.00000
332 -0.3841 1.00001
333 -0.3811 1.00001
334 -0.3796 1.00001
335 -0.3758 1.00002
336 -0.3737 1.00003
337 -0.3693 1.00005
338 -0.3649 1.00009
339 -0.3640 1.00009
340 -0.3469 1.00056
341 -0.3411 1.00097
342 -0.3303 1.00245
343 -0.2288 0.73730
344 -0.1061 -0.00460
345 -0.1026 -0.00356
346 -0.0950 -0.00192
347 -0.0908 -0.00135
348 -0.0889 -0.00113
349 -0.0702 -0.00018
350 -0.0485 -0.00001
351 -0.0445 -0.00001
352 -0.0197 -0.00000
353 0.2300 -0.00000
354 0.2343 -0.00000
355 0.2470 -0.00000
356 0.2515 -0.00000
357 0.2535 -0.00000
358 0.2589 -0.00000
359 0.4610 -0.00000
360 0.4701 -0.00000
361 0.4759 -0.00000
362 0.4826 -0.00000
363 0.4858 -0.00000
364 0.4868 -0.00000
365 0.5717 -0.00000
366 0.5994 -0.00000
367 0.6492 -0.00000
368 0.9817 -0.00000
369 0.9959 -0.00000
370 1.0993 -0.00000
371 1.2781 0.00000
372 1.4861 0.00000
373 1.5064 0.00000
374 1.5133 0.00000
375 1.5172 0.00000
376 1.5610 0.00000
377 1.6555 0.00000
378 2.4966 0.00000
379 2.5409 0.00000
380 2.5868 0.00000
381 2.6616 0.00000
382 2.6963 0.00000
383 2.8203 0.00000
384 3.0851 0.00000
385 3.0894 0.00000
386 3.0904 0.00000
387 3.5564 0.00000
388 3.5630 0.00000
389 3.5706 0.00000
390 3.7449 0.00000
391 3.7700 0.00000
392 3.7843 0.00000
393 3.8061 0.00000
394 3.8172 0.00000
395 3.9379 0.00000
396 4.0198 0.00000
397 4.0306 0.00000
398 4.0404 0.00000
399 4.4305 0.00000
400 4.4382 0.00000
401 4.4446 0.00000
402 4.6856 0.00000
403 4.7265 0.00000
404 4.7376 0.00000
405 4.7680 0.00000
406 4.8974 0.00000
407 5.0542 0.00000
408 5.2090 0.00000
409 5.3255 0.00000
410 5.3779 0.00000
411 5.5078 0.00000
412 5.5375 0.00000
413 5.7068 0.00000
414 5.7477 0.00000
415 5.7874 0.00000
416 5.8402 0.00000
417 5.8717 0.00000
418 5.8983 0.00000
419 5.9435 0.00000
420 5.9848 0.00000
421 6.0179 0.00000
422 6.0494 0.00000
423 6.1283 0.00000
424 6.1603 0.00000
425 6.2198 0.00000
426 6.3092 0.00000
427 6.3537 0.00000
428 6.4032 0.00000
429 6.4354 0.00000
430 6.4428 0.00000
431 6.4820 0.00000
432 6.5398 0.00000
433 6.5729 0.00000
434 6.6085 0.00000
435 6.6266 0.00000
436 6.6323 0.00000
437 6.6818 0.00000
438 6.7685 0.00000
439 6.8607 0.00000
440 6.9534 0.00000
441 6.9839 0.00000
442 7.0602 0.00000
443 7.3134 0.00000
444 7.4438 0.00000
445 7.5212 0.00000
446 7.8359 0.00000
447 7.8915 0.00000
448 7.9099 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
-6.689 0.000 -0.001 -0.011 -0.000 -6.786 0.000 -0.001
0.000 -6.571 -0.000 0.001 -0.011 0.000 -6.671 -0.000
-0.001 -0.000 -6.564 -0.000 0.001 -0.001 -0.000 -6.664
-0.011 0.001 -0.000 -6.573 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.689 -0.000 -0.011 0.001
-6.786 0.000 -0.001 -0.011 -0.000 -6.867 0.000 -0.001
0.000 -6.671 -0.000 0.001 -0.011 0.000 -6.755 -0.000
-0.001 -0.000 -6.664 -0.000 0.001 -0.001 -0.000 -6.749
-0.011 0.001 -0.000 -6.673 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.786 -0.000 -0.011 0.001
-0.000 0.000 -0.036 0.000 0.000 -0.000 0.000 -0.036
-0.001 0.000 -0.053 0.000 0.000 -0.001 0.000 -0.053
-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
-6.689 0.000 -0.001 -0.011 -0.000 -6.786 0.000 -0.001
0.000 -6.571 -0.000 0.001 -0.011 0.000 -6.671 -0.000
-0.001 -0.000 -6.564 -0.000 0.001 -0.001 -0.000 -6.664
-0.011 0.001 -0.000 -6.573 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.689 -0.000 -0.011 0.001
-6.786 0.000 -0.001 -0.011 -0.000 -6.867 0.000 -0.001
0.000 -6.671 -0.000 0.001 -0.011 0.000 -6.755 -0.000
-0.001 -0.000 -6.664 -0.000 0.001 -0.001 -0.000 -6.749
-0.011 0.001 -0.000 -6.673 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.786 -0.000 -0.011 0.001
-0.000 0.000 -0.036 0.000 0.000 -0.000 0.000 -0.036
-0.001 0.000 -0.053 0.000 0.000 -0.001 0.000 -0.053
-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
3.139 0.003 -0.006 -0.230 0.000 -2.104 -0.004 0.004 0.053 -0.001 0.003 -0.001 0.001 0.001 -0.050 -0.000
0.003 4.012 -0.007 0.009 -0.229 -0.004 -2.199 0.004 -0.005 0.058 0.002 -0.000 -0.261 0.001 0.001 0.015
-0.006 -0.007 4.307 -0.003 0.002 0.004 0.005 -2.728 0.001 -0.001 0.864 -0.142 0.001 -0.321 -0.000 -0.000
-0.230 0.009 -0.003 3.992 0.008 0.061 -0.005 0.001 -2.188 -0.007 -0.005 0.000 0.001 0.000 -0.261 -0.000
0.000 -0.229 0.002 0.008 3.136 -0.001 0.050 -0.001 -0.006 -2.103 -0.003 0.001 -0.048 -0.001 0.001 0.003
-2.104 -0.004 0.004 0.061 -0.001 2.700 0.004 -0.002 0.066 0.001 -0.002 0.000 -0.001 -0.001 0.050 0.000
-0.004 -2.199 0.005 -0.005 0.050 0.004 2.218 -0.003 0.004 0.070 -0.002 0.000 0.246 -0.000 -0.001 -0.017
0.004 0.004 -2.728 0.001 -0.001 -0.002 -0.003 2.923 -0.000 -0.000 -0.753 0.099 -0.001 0.375 0.000 0.000
0.053 -0.005 0.001 -2.188 -0.006 0.066 0.004 -0.000 2.211 0.006 0.005 -0.001 -0.001 0.000 0.247 0.000
-0.001 0.058 -0.001 -0.007 -2.103 0.001 0.070 -0.000 0.006 2.702 0.002 -0.000 0.047 0.001 -0.001 -0.003
0.003 0.002 0.864 -0.005 -0.003 -0.002 -0.002 -0.753 0.005 0.002 2.311 -0.466 0.001 0.186 -0.000 -0.000
-0.001 -0.000 -0.142 0.000 0.001 0.000 0.000 0.099 -0.001 -0.000 -0.466 0.117 -0.000 -0.067 0.000 0.000
0.001 -0.261 0.001 0.001 -0.048 -0.001 0.246 -0.001 -0.001 0.047 0.001 -0.000 0.279 -0.000 -0.000 -0.014
0.001 0.001 -0.321 0.000 -0.001 -0.001 -0.000 0.375 0.000 0.001 0.186 -0.067 -0.000 0.152 0.000 0.000
-0.050 0.001 -0.000 -0.261 0.001 0.050 -0.001 0.000 0.247 -0.001 -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 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -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) -37.62676
E6 (eV) : -19.8847
E8 (eV) : -17.7421
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65220 1353.65220 1353.65220
Ewald 385358.53590384617.38496************ -240.30122 207.09011 155.30291
Hartree395556.78484394950.21813************ -113.41225 154.60198 176.31118
E(xc) -2990.16874 -2990.74183 -3010.01181 -0.49544 0.18309 -0.18916
Local ************************799008.55586 329.53987 -356.14800 -336.94983
n-local 307.13508 308.08072 241.58614 -0.53243 -0.14412 -0.43049
augment 3336.13376 3336.52049 3451.39739 0.94385 -0.62810 0.18358
Kinetic 9849.42648 9852.66194 10176.73902 23.31924 -5.00807 6.43133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60066 -39.53716 -26.57888 0.00364 -0.01665 -0.03531
-------------------------------------------------------------------------------------
Total -68.53773 -66.83279 -1.64632 -0.93473 -0.06977 0.62420
in kB -35.50645 -34.62319 -0.85289 -0.48425 -0.03614 0.32337
external pressure = -23.66 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.121E+01 0.531E+00 0.286E+04 0.122E+01 -.514E+00 -.286E+04 -.441E-02 -.163E-01 -.972E+00 0.784E-04 0.903E-04 -.164E-03
-.206E+00 -.125E+01 0.286E+04 0.208E+00 0.125E+01 -.286E+04 -.264E-02 -.269E-02 -.972E+00 0.197E-03 -.597E-03 -.308E-03
-.325E+00 -.200E+00 0.286E+04 0.317E+00 0.208E+00 -.286E+04 0.870E-02 -.517E-02 -.991E+00 0.679E-03 0.267E-03 -.139E-03
-.467E+00 -.132E+01 0.287E+04 0.450E+00 0.132E+01 -.286E+04 0.160E-01 -.272E-02 -.104E+01 -.195E-03 0.188E-03 -.857E-04
-.130E+01 0.826E-01 0.286E+04 0.130E+01 -.111E+00 -.286E+04 0.175E-01 0.289E-01 -.992E+00 -.888E-03 0.432E-03 -.367E-03
-.293E+01 -.140E+01 0.286E+04 0.284E+01 0.136E+01 -.286E+04 0.103E+00 0.479E-01 -.102E+01 -.429E-03 -.190E-03 -.287E-03
-.141E+01 0.461E-01 0.286E+04 0.140E+01 -.703E-01 -.286E+04 0.734E-02 0.209E-01 -.103E+01 0.416E-03 0.652E-05 -.329E-03
-.259E+00 -.963E+00 0.286E+04 0.239E+00 0.980E+00 -.286E+04 0.230E-01 -.114E-01 -.100E+01 -.573E-03 -.606E-03 -.461E-03
0.668E-01 0.131E+01 0.286E+04 -.796E-01 -.126E+01 -.286E+04 0.139E-01 -.605E-01 -.103E+01 -.991E-04 0.356E-03 0.391E-04
0.499E+00 0.194E+01 0.286E+04 -.489E+00 -.188E+01 -.286E+04 -.718E-02 -.660E-01 -.100E+01 -.744E-03 0.649E-03 -.613E-04
0.426E+00 0.263E+00 0.286E+04 -.414E+00 -.254E+00 -.286E+04 -.943E-02 -.762E-02 -.103E+01 0.986E-04 -.425E-03 -.238E-03
0.946E+00 0.878E+00 0.286E+04 -.972E+00 -.845E+00 -.286E+04 0.243E-01 -.375E-01 -.102E+01 -.119E-04 0.872E-03 -.742E-04
0.127E+01 -.427E+00 0.286E+04 -.122E+01 0.386E+00 -.286E+04 -.549E-01 0.460E-01 -.102E+01 0.552E-03 -.328E-03 -.369E-03
0.129E+01 0.312E+00 0.286E+04 -.128E+01 -.339E+00 -.286E+04 -.144E-01 0.294E-01 -.100E+01 0.855E-03 -.151E-03 -.428E-03
0.181E+01 -.304E+00 0.286E+04 -.176E+01 0.287E+00 -.286E+04 -.558E-01 0.206E-01 -.100E+01 0.447E-03 -.779E-03 -.548E-03
0.136E+01 0.612E+00 0.286E+04 -.137E+01 -.607E+00 -.286E+04 0.235E-02 -.329E-02 -.916E+00 -.387E-03 0.218E-03 -.434E-03
0.154E+00 -.171E+01 0.106E+04 -.153E+00 0.169E+01 -.106E+04 0.935E-02 0.259E-01 -.490E+00 -.277E-04 -.880E-04 -.608E-03
-.133E+01 0.408E+00 0.106E+04 0.136E+01 -.407E+00 -.106E+04 -.237E-01 -.119E-01 -.472E+00 -.271E-03 0.397E-03 -.238E-03
-.214E+01 -.199E+01 0.105E+04 0.214E+01 0.200E+01 -.105E+04 0.764E-03 -.422E-02 -.511E+00 -.953E-04 -.181E-03 0.234E-03
0.545E+01 -.128E+01 0.105E+04 -.544E+01 0.126E+01 -.105E+04 -.294E-01 0.335E-01 -.519E+00 -.464E-03 0.726E-03 0.261E-04
-.889E+00 0.215E+01 0.106E+04 0.865E+00 -.214E+01 -.106E+04 0.324E-01 -.723E-02 -.477E+00 -.538E-04 -.871E-03 -.610E-03
0.318E+01 0.552E+01 0.105E+04 -.317E+01 -.549E+01 -.105E+04 -.116E-01 -.598E-01 -.549E+00 -.335E-03 -.267E-03 0.797E-04
0.109E+01 -.291E+00 0.106E+04 -.106E+01 0.334E+00 -.106E+04 -.284E-01 -.371E-01 -.458E+00 -.622E-03 -.809E-03 0.520E-03
0.223E+01 0.181E+01 0.105E+04 -.211E+01 -.175E+01 -.105E+04 -.137E+00 -.703E-01 -.578E+00 -.667E-03 -.364E-03 0.195E-03
-.335E+01 0.126E+00 0.107E+04 0.335E+01 -.110E+00 -.107E+04 -.249E-02 -.293E-01 -.458E+00 0.558E-03 0.516E-03 0.485E-03
-.302E+00 -.458E+01 0.107E+04 0.305E+00 0.455E+01 -.107E+04 -.104E-01 0.311E-01 -.508E+00 0.318E-04 0.634E-03 0.113E-02
-.592E+00 -.193E+01 0.106E+04 0.567E+00 0.192E+01 -.106E+04 0.577E-01 0.303E-01 -.463E+00 0.178E-03 0.876E-03 0.664E-03
0.213E+01 -.443E+01 0.106E+04 -.215E+01 0.437E+01 -.106E+04 0.192E-01 0.842E-01 -.490E+00 0.875E-04 0.665E-03 0.460E-03
-.289E+01 0.171E+01 0.106E+04 0.287E+01 -.169E+01 -.106E+04 0.166E-01 0.776E-02 -.546E+00 0.341E-03 -.231E-03 -.144E-03
0.157E+00 0.177E+01 0.106E+04 -.170E+00 -.176E+01 -.106E+04 0.147E-02 -.273E-01 -.489E+00 0.708E-03 -.509E-03 -.522E-03
-.226E+01 0.448E+01 0.106E+04 0.218E+01 -.447E+01 -.106E+04 0.988E-01 -.188E-01 -.491E+00 0.657E-03 -.811E-04 -.392E-03
-.400E+00 -.121E+01 0.106E+04 0.417E+00 0.123E+01 -.106E+04 -.108E-02 -.291E-01 -.463E+00 -.342E-04 -.407E-03 0.515E-03
0.289E+01 0.143E+02 -.756E+03 -.308E+01 -.143E+02 0.756E+03 0.202E+00 -.774E-01 0.164E+00 0.342E-03 0.109E-02 -.657E-03
0.117E+02 -.127E+02 -.766E+03 -.117E+02 0.126E+02 0.766E+03 0.101E-01 0.108E+00 0.299E+00 0.773E-03 0.122E-02 -.488E-03
0.173E+02 0.990E+01 -.798E+03 -.170E+02 -.973E+01 0.798E+03 -.309E+00 -.173E+00 0.174E-01 -.641E-03 -.227E-03 -.844E-03
0.682E+01 -.582E+01 -.779E+03 -.681E+01 0.582E+01 0.778E+03 -.977E-02 0.109E-01 0.431E+00 -.386E-03 0.150E-03 -.939E-03
-.226E+01 0.153E+02 -.773E+03 0.231E+01 -.153E+02 0.773E+03 -.444E-01 -.176E-01 0.491E+00 0.752E-03 -.239E-03 -.114E-02
-.103E+01 -.108E+01 -.785E+03 0.105E+01 0.109E+01 0.785E+03 -.234E-01 -.331E-02 0.469E+00 -.101E-02 -.910E-03 -.959E-03
0.419E+01 0.125E+02 -.781E+03 -.420E+01 -.125E+02 0.781E+03 0.268E-02 0.135E-01 0.428E+00 -.140E-02 -.992E-03 -.856E-03
0.554E+01 -.629E+01 -.775E+03 -.550E+01 0.630E+01 0.774E+03 -.456E-01 -.545E-02 0.520E+00 0.128E-02 -.255E-03 -.888E-03
-.115E+02 -.804E+01 -.770E+03 0.115E+02 0.802E+01 0.770E+03 -.907E-02 0.215E-01 0.464E+00 -.845E-03 0.388E-03 -.209E-03
-.148E+02 0.106E+02 -.746E+03 0.148E+02 -.106E+02 0.745E+03 0.322E-02 0.777E-01 0.465E+00 0.769E-03 0.950E-03 -.209E-03
-.715E+01 -.144E+02 -.737E+03 0.715E+01 0.145E+02 0.736E+03 0.447E-02 -.211E-01 0.371E+00 0.461E-03 0.135E-02 0.319E-03
-.356E+01 0.433E+01 -.776E+03 0.360E+01 -.438E+01 0.776E+03 -.396E-01 0.590E-01 0.523E+00 -.481E-03 -.331E-03 -.440E-03
-.556E+01 -.910E+01 -.776E+03 0.555E+01 0.910E+01 0.776E+03 0.585E-02 -.129E-01 0.484E+00 -.983E-03 -.550E-03 -.114E-03
0.193E+01 0.188E+01 -.782E+03 -.196E+01 -.185E+01 0.782E+03 0.332E-01 -.357E-01 0.492E+00 -.634E-03 -.121E-02 -.299E-03
0.976E+00 -.150E+02 -.762E+03 -.104E+01 0.150E+02 0.762E+03 0.669E-01 -.391E-01 0.562E+00 0.706E-03 0.985E-04 -.789E-04
-.373E+01 0.483E+01 -.784E+03 0.373E+01 -.483E+01 0.784E+03 -.269E-02 0.611E-02 0.396E+00 0.129E-02 -.559E-03 -.465E-03
-.297E+02 0.250E+02 -.240E+04 0.301E+02 -.252E+02 0.240E+04 -.387E+00 0.180E+00 0.178E+01 0.952E-03 0.163E-02 -.855E-03
0.916E+01 0.781E+02 -.257E+04 -.905E+01 -.785E+02 0.257E+04 -.115E+00 0.322E+00 0.991E+00 -.773E-04 0.585E-04 -.324E-03
0.623E+02 0.318E+02 -.246E+04 -.627E+02 -.321E+02 0.246E+04 0.301E+00 0.296E+00 0.221E+01 0.276E-03 0.105E-02 -.593E-03
-.304E+02 0.585E+02 -.259E+04 0.304E+02 -.586E+02 0.259E+04 -.991E-02 0.316E-01 0.633E+00 0.145E-02 0.342E-03 -.472E-03
0.117E+02 -.857E+02 -.251E+04 -.116E+02 0.862E+02 0.251E+04 -.152E+00 -.447E+00 0.841E+00 0.865E-03 0.984E-03 -.128E-02
0.502E+01 -.212E+02 -.263E+04 -.504E+01 0.212E+02 0.263E+04 0.167E-01 -.196E-01 0.913E+00 0.136E-02 -.288E-03 -.898E-03
0.442E+02 -.483E+02 -.258E+04 -.444E+02 0.485E+02 0.258E+04 0.139E+00 -.254E+00 0.727E+00 0.733E-03 0.521E-03 -.623E-03
0.243E+01 0.106E+02 -.263E+04 -.243E+01 -.106E+02 0.263E+04 0.389E-03 0.357E-01 0.957E+00 0.544E-03 -.825E-03 -.328E-03
0.298E+02 0.395E+02 -.262E+04 -.299E+02 -.398E+02 0.262E+04 0.132E+00 0.287E+00 0.113E+01 -.128E-02 -.100E-02 -.780E-03
0.329E+02 0.842E+01 -.261E+04 -.332E+02 -.843E+01 0.260E+04 0.314E+00 0.891E-02 0.109E+01 -.856E-03 -.159E-03 -.621E-03
-.921E+01 0.182E+02 -.263E+04 0.920E+01 -.182E+02 0.263E+04 0.947E-02 0.105E-01 0.957E+00 -.100E-03 -.764E-03 -.900E-03
-.590E+02 0.114E+02 -.257E+04 0.591E+02 -.114E+02 0.257E+04 -.859E-01 -.105E-01 0.741E+00 -.395E-03 0.462E-03 -.912E-03
-.597E+01 0.358E-01 -.263E+04 0.597E+01 -.637E-01 0.263E+04 -.930E-02 0.255E-01 0.980E+00 -.144E-02 -.126E-02 -.824E-03
-.450E+02 -.636E+02 -.256E+04 0.451E+02 0.636E+02 0.256E+04 -.221E-01 0.545E-01 0.394E+00 -.520E-03 0.183E-03 -.136E-02
-.127E+01 -.332E+02 -.262E+04 0.132E+01 0.332E+02 0.262E+04 -.505E-01 0.329E-02 0.955E+00 -.456E-03 -.728E-03 -.146E-02
-.127E+02 -.231E+02 -.262E+04 0.126E+02 0.231E+02 0.262E+04 0.203E-01 -.769E-03 0.975E+00 -.108E-02 -.270E-03 -.686E-03
-.542E+02 0.817E+02 -.280E+03 0.585E+02 -.877E+02 0.279E+03 -.447E+01 0.637E+01 0.130E+01 0.587E-04 -.134E-04 0.910E-04
-.485E+02 -.712E+02 -.266E+03 0.520E+02 0.768E+02 0.263E+03 -.372E+01 -.596E+01 0.292E+01 0.400E-04 0.707E-04 0.117E-04
-.394E+02 0.410E+01 -.313E+03 0.461E+02 -.433E+01 0.314E+03 -.708E+01 0.142E+00 -.122E+01 0.238E-04 0.403E-04 0.124E-03
0.426E+02 -.846E+02 -.320E+03 -.452E+02 0.921E+02 0.321E+03 0.256E+01 -.765E+01 -.916E+00 -.247E-04 0.961E-04 0.158E-03
-.120E+01 0.312E+02 -.173E+04 -.328E+02 -.294E+02 0.175E+04 0.344E+02 -.180E+01 -.187E+02 0.236E-03 0.173E-03 0.352E-03
0.144E+03 0.527E+02 -.187E+04 -.167E+03 -.885E+02 0.187E+04 0.230E+02 0.359E+02 0.140E+00 -.117E-03 0.194E-03 0.983E-03
-.310E+03 0.284E+02 -.143E+04 0.357E+03 -.283E+02 0.142E+04 -.477E+02 -.385E+00 0.854E+01 0.609E-03 -.118E-03 0.742E-03
0.147E+03 -.252E+03 -.144E+04 -.171E+03 0.297E+03 0.144E+04 0.238E+02 -.444E+02 -.732E+01 -.268E-03 0.510E-03 0.781E-03
0.884E+02 0.213E+03 -.148E+04 -.920E+02 -.219E+03 0.148E+04 0.508E+01 0.566E+01 -.209E+01 0.322E-04 -.199E-03 0.828E-03
-----------------------------------------------------------------------------------------------
-.259E+02 0.118E+02 0.185E+02 0.227E-12 -.142E-12 -.205E-10 0.259E+02 -.118E+02 -.185E+02 0.537E-03 0.679E-03 -.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06434 6.39274 29.03866 0.000394 0.000780 0.048591
9.67966 8.79111 29.03732 -0.000197 -0.000373 0.047988
8.29472 6.39299 29.03710 0.001187 0.002572 0.043876
6.90762 8.79339 29.03208 -0.001106 0.001385 0.040255
12.45097 3.99097 29.04518 0.007504 0.001281 0.066280
11.06421 1.59162 29.03629 0.008228 0.005750 0.046724
9.67999 3.99054 29.03427 0.001722 -0.003362 0.042515
2.75027 1.59210 29.04622 0.002755 0.004843 0.059342
15.22183 8.79478 29.03293 0.001042 -0.008517 0.047221
13.83568 6.39283 29.04047 0.001620 -0.006196 0.064950
12.45095 8.79221 29.03457 0.002325 0.001239 0.048645
5.52157 6.39312 29.03708 -0.001214 -0.004099 0.058675
8.29539 1.58973 29.03540 -0.005828 0.005014 0.045068
6.90830 3.99048 29.03761 -0.005403 0.002337 0.057912
5.52189 1.58979 29.04344 -0.004228 0.002306 0.059712
4.13487 3.99069 29.04296 -0.001900 0.002398 0.062442
12.45117 7.18865 2.28907 0.011017 0.005513 -0.116193
11.06826 4.79159 2.28873 0.005646 -0.010827 -0.117306
9.68091 7.19051 2.29283 0.003422 0.003100 -0.120709
13.84308 4.78702 2.30632 -0.024871 0.017512 -0.138445
11.06398 9.59062 2.28960 0.008922 0.004691 -0.115551
4.13623 2.39620 2.30820 0.002799 -0.029520 -0.136749
8.29761 9.59299 2.28698 -0.005661 0.005160 -0.115863
12.46450 2.39674 2.30233 -0.017803 -0.007465 -0.121252
8.29569 4.79141 2.28200 -0.006626 -0.012570 -0.114782
6.91001 7.19267 2.28248 -0.007757 0.000218 -0.108693
5.51834 4.78857 2.29357 0.033298 0.014588 -0.142332
15.22303 7.18556 2.28602 0.001131 0.021696 -0.127269
9.68372 2.38924 2.28791 0.000466 0.021569 -0.109307
13.83858 9.59388 2.28673 -0.011221 -0.009174 -0.116090
6.90154 2.39265 2.28955 0.016702 -0.001045 -0.125925
16.61113 9.59639 2.28271 0.016018 -0.005944 -0.118750
5.51099 3.19069 4.55202 0.011021 0.001974 0.078289
4.13870 5.58600 4.55258 0.005515 0.016031 0.103066
2.76730 3.19660 4.58342 -0.018525 -0.005904 0.092801
12.45118 5.58750 4.54485 -0.006716 0.008020 0.067240
6.91189 0.78997 4.53774 0.004863 0.001636 0.046507
11.07030 7.98875 4.53938 0.002965 0.005263 0.051524
4.13662 0.78412 4.54569 -0.005647 -0.009782 0.062165
13.84240 7.99219 4.53166 -0.001381 0.006282 0.043273
9.68284 5.58344 4.53890 -0.009286 0.001928 0.064350
8.29963 3.18144 4.52575 0.008113 -0.003179 0.008654
6.91391 5.59447 4.52611 0.007053 0.018463 0.034776
11.07300 3.18454 4.53834 -0.004012 0.005771 0.054915
8.29412 7.99162 4.53581 -0.003851 -0.005319 0.060537
1.36727 0.79249 4.53827 -0.001544 -0.000151 0.048195
5.52104 7.99762 4.52360 0.003851 0.002768 0.042119
9.68378 0.78934 4.54236 -0.000476 0.003175 0.045915
6.92382 3.98229 6.77145 -0.019657 -0.005827 0.005367
5.52751 1.56589 6.83479 0.002791 -0.009559 -0.000508
4.12405 3.98581 6.90115 -0.014207 0.010951 0.001294
8.29843 1.58089 6.84659 -0.000875 -0.011616 0.010736
5.53519 6.40879 6.81088 -0.016639 0.008607 0.005251
15.22590 8.78999 6.83676 -0.003331 0.002675 0.003161
13.82634 6.40387 6.83021 0.004550 0.002716 0.002492
12.45431 8.78470 6.83811 -0.001499 0.011169 0.001690
2.74504 1.56640 6.84637 -0.008514 -0.002944 0.002887
12.43229 3.98618 6.84528 -0.016773 0.003896 0.002389
11.06572 1.58236 6.84279 -0.003449 0.009124 0.003164
9.68429 3.98376 6.83897 0.025626 0.009540 0.010079
9.68210 8.77977 6.84031 -0.007080 -0.004126 -0.000750
8.30209 6.38700 6.84415 0.007852 0.020068 0.012164
6.91185 8.78552 6.83359 -0.001806 -0.002449 -0.000127
11.06400 6.38646 6.84209 -0.012707 0.000065 -0.002743
7.51462 3.44347 9.38238 -0.243078 0.325552 -0.053079
7.44536 5.00150 9.16479 -0.208132 -0.349193 0.128097
5.25243 4.26056 9.34598 -0.406916 -0.088988 -0.143753
3.97191 5.18302 9.28595 -0.046285 -0.141814 -0.030175
6.93997 4.23253 9.55369 0.407790 -0.021462 -0.258735
4.25652 4.24909 9.17507 0.340954 0.093891 0.068040
8.63998 4.40064 11.77992 -0.762374 -0.231139 0.365173
6.54523 5.62942 12.23242 -0.576861 0.637765 0.127104
7.19507 4.36389 12.03951 1.536290 -0.338737 -0.058521
-----------------------------------------------------------------------------------
total drift: -0.000381 0.000184 -0.002510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.5018313787 eV
energy without entropy= -455.5026704904 energy(sigma->0) = -455.50211108
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.202 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.213 7.201 7.790
4 0.374 0.212 7.203 7.790
5 0.375 0.213 7.201 7.789
6 0.375 0.212 7.204 7.791
7 0.375 0.213 7.202 7.790
8 0.375 0.213 7.202 7.790
9 0.374 0.212 7.204 7.791
10 0.374 0.213 7.202 7.789
11 0.374 0.212 7.203 7.790
12 0.374 0.212 7.202 7.789
13 0.374 0.212 7.204 7.791
14 0.375 0.212 7.202 7.789
15 0.374 0.213 7.202 7.789
16 0.375 0.212 7.202 7.790
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.836
20 0.365 0.273 7.197 7.836
21 0.365 0.273 7.197 7.835
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.201 7.838
25 0.366 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.837
28 0.365 0.272 7.200 7.837
29 0.366 0.273 7.195 7.834
30 0.365 0.272 7.196 7.833
31 0.365 0.272 7.201 7.838
32 0.365 0.273 7.196 7.834
33 0.367 0.276 7.197 7.840
34 0.366 0.274 7.199 7.838
35 0.366 0.275 7.193 7.835
36 0.366 0.274 7.199 7.838
37 0.365 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.199 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.197 7.840
43 0.367 0.275 7.198 7.841
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.199 7.838
46 0.366 0.274 7.198 7.838
47 0.367 0.274 7.199 7.840
48 0.366 0.274 7.200 7.839
49 0.375 0.226 7.214 7.815
50 0.374 0.213 7.211 7.798
51 0.354 0.233 7.174 7.760
52 0.376 0.216 7.206 7.797
53 0.376 0.216 7.214 7.806
54 0.376 0.216 7.201 7.793
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.207 7.795
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.203 7.797
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.206 7.801
63 0.376 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.142 0.607 0.340 2.089
66 1.130 0.608 0.334 2.071
67 1.125 0.680 0.328 2.133
68 1.164 0.619 0.346 2.128
69 0.147 0.640 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.622 0.000 0.777
72 0.155 0.625 0.000 0.780
73 0.522 0.696 0.110 1.328
--------------------------------------------------
tot 29.37 21.36 462.29 513.02
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 -0.000 -0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 -0.000 -0.000 -0.000 -0.000
26 -0.000 -0.000 -0.000 -0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 -0.000 -0.000 0.000 0.000
30 -0.000 -0.000 0.000 0.000
31 -0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 -0.000 -0.000 -0.000 -0.000
35 -0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 -0.000 -0.000 -0.000 -0.000
38 -0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 -0.000 -0.000 -0.000 -0.000
41 0.000 -0.000 -0.000 -0.000
42 -0.000 -0.000 -0.000 -0.000
43 -0.000 -0.000 -0.000 -0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 -0.000 -0.000 -0.000 -0.000
48 -0.000 -0.000 -0.000 -0.000
49 -0.000 -0.000 -0.000 -0.000
50 0.000 0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 0.000 -0.000 -0.000 -0.000
53 -0.000 -0.000 -0.000 -0.000
54 0.000 -0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 -0.000 0.000 0.000
57 0.000 0.000 0.000 0.000
58 0.000 0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 0.000 -0.000 -0.000 0.000
66 0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 -0.000
68 0.000 0.000 0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 0.000 0.000 0.000 0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 14350.944
User time (sec): 11645.967
System time (sec): 2704.977
Elapsed time (sec): 14364.016
Maximum memory used (kb): 225776.
Average memory used (kb): N/A
Minor page faults: 398090
Major page faults: 0
Voluntary context switches: 5993