vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.22 03:49:50
running on 128 total cores
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 = 100
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
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
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 0.662 0.003- 2 2.77 3 2.77 11 2.77 7 2.77 10 2.77 5 2.78 18 2.79 17 2.79
19 2.81
2 0.416 0.912 0.003- 1 2.77 4 2.77 3 2.77 15 2.77 11 2.77 8 2.78 23 2.79 21 2.79
19 2.82
3 0.416 0.662 0.004- 4 2.77 12 2.77 2 2.77 1 2.77 14 2.77 7 2.77 19 2.80 26 2.80
25 2.80
4 0.166 0.912 0.004- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.78 23 2.79 32 2.79
26 2.82
5 0.916 0.411 0.003- 8 2.76 16 2.76 6 2.77 10 2.77 7 2.78 1 2.78 18 2.80 20 2.80
24 2.81
6 0.916 0.162 0.003- 8 2.77 5 2.77 4 2.77 9 2.77 13 2.77 7 2.77 24 2.79 29 2.80
32 2.81
7 0.665 0.412 0.003- 14 2.77 3 2.77 13 2.77 1 2.77 6 2.77 5 2.78 18 2.79 29 2.80
25 2.81
8 0.165 0.162 0.002- 5 2.76 16 2.76 6 2.77 15 2.77 2 2.78 4 2.78 24 2.81 22 2.81
23 2.82
9 0.916 0.912 0.003- 12 2.77 13 2.77 11 2.77 10 2.77 4 2.77 6 2.77 32 2.79 30 2.80
28 2.80
10 0.916 0.662 0.003- 16 2.77 5 2.77 11 2.77 9 2.77 12 2.77 1 2.77 17 2.80 20 2.80
28 2.80
11 0.666 0.912 0.003- 1 2.77 13 2.77 9 2.77 10 2.77 2 2.77 15 2.77 21 2.79 30 2.80
17 2.80
12 0.166 0.662 0.003- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.78 27 2.79 28 2.79
26 2.82
13 0.666 0.162 0.003- 11 2.77 9 2.77 7 2.77 14 2.77 15 2.77 6 2.77 31 2.79 29 2.79
30 2.81
14 0.416 0.412 0.003- 7 2.77 3 2.77 13 2.77 12 2.77 15 2.77 16 2.78 27 2.79 31 2.80
25 2.81
15 0.415 0.162 0.003- 8 2.77 16 2.77 2 2.77 14 2.77 13 2.77 11 2.77 22 2.79 31 2.80
21 2.81
16 0.165 0.411 0.003- 8 2.76 5 2.76 15 2.77 10 2.77 14 2.78 12 2.78 20 2.80 27 2.80
22 2.81
17 0.749 0.744 0.082- 36 2.77 38 2.77 40 2.77 18 2.77 21 2.77 30 2.77 19 2.77 28 2.77
20 2.77 1 2.79 10 2.80 11 2.80
18 0.750 0.494 0.082- 20 2.77 36 2.77 17 2.77 24 2.77 44 2.77 29 2.77 25 2.78 19 2.78
7 2.79 1 2.79 41 2.79 5 2.80
19 0.499 0.745 0.083- 38 2.75 41 2.76 26 2.77 21 2.77 45 2.77 23 2.77 17 2.77 25 2.77
18 2.78 3 2.80 1 2.81 2 2.82
20 1.000 0.494 0.082- 36 2.76 27 2.77 18 2.77 22 2.77 24 2.77 34 2.77 35 2.77 28 2.77
17 2.77 10 2.80 16 2.80 5 2.80
21 0.500 0.994 0.082- 39 2.76 37 2.77 19 2.77 17 2.77 30 2.77 31 2.77 23 2.77 22 2.77
38 2.78 11 2.79 2 2.79 15 2.81
22 0.249 0.244 0.082- 35 2.76 23 2.76 24 2.77 20 2.77 33 2.77 27 2.77 21 2.77 31 2.77
39 2.78 15 2.79 8 2.81 16 2.81
23 0.249 0.995 0.082- 46 2.76 24 2.76 39 2.76 22 2.76 21 2.77 32 2.77 19 2.77 26 2.77
2 2.79 4 2.79 8 2.82 45 2.83
24 1.000 0.244 0.082- 23 2.76 44 2.76 35 2.77 22 2.77 20 2.77 18 2.77 32 2.77 29 2.77
46 2.78 6 2.79 8 2.81 5 2.81
25 0.499 0.494 0.083- 42 2.76 41 2.76 43 2.76 26 2.77 31 2.77 29 2.77 19 2.77 27 2.78
18 2.78 3 2.80 7 2.81 14 2.81
26 0.250 0.745 0.083- 47 2.75 19 2.77 43 2.77 32 2.77 45 2.77 25 2.77 28 2.77 23 2.77
27 2.78 3 2.80 12 2.82 4 2.82
27 0.249 0.494 0.082- 34 2.77 20 2.77 28 2.77 22 2.77 33 2.77 31 2.77 25 2.78 26 2.78
14 2.79 12 2.79 43 2.80 16 2.80
28 1.000 0.744 0.082- 40 2.76 34 2.77 27 2.77 47 2.77 32 2.77 30 2.77 26 2.77 17 2.77
20 2.77 12 2.79 10 2.80 9 2.80
29 0.750 0.244 0.082- 44 2.76 42 2.77 32 2.77 30 2.77 18 2.77 25 2.77 31 2.77 24 2.77
48 2.77 13 2.79 6 2.80 7 2.80
30 0.750 0.994 0.083- 37 2.76 48 2.76 40 2.77 21 2.77 32 2.77 17 2.77 28 2.77 29 2.77
31 2.77 9 2.80 11 2.80 13 2.81
31 0.499 0.244 0.082- 33 2.76 42 2.77 21 2.77 27 2.77 30 2.77 25 2.77 29 2.77 22 2.77
37 2.77 13 2.79 15 2.80 14 2.80
32 1.000 0.994 0.082- 46 2.76 48 2.76 26 2.77 28 2.77 30 2.77 29 2.77 23 2.77 24 2.77
47 2.78 4 2.79 9 2.79 6 2.81
33 0.333 0.327 0.160- 31 2.76 34 2.77 35 2.77 22 2.77 37 2.77 27 2.77 42 2.77 43 2.77
39 2.78 49 2.80 51 2.80 50 2.81
34 0.084 0.576 0.160- 27 2.77 33 2.77 28 2.77 20 2.77 47 2.77 43 2.77 35 2.77 36 2.77
40 2.77 55 2.80 53 2.80 51 2.81
35 0.084 0.326 0.160- 22 2.76 24 2.77 33 2.77 44 2.77 39 2.77 46 2.77 20 2.77 34 2.77
36 2.77 58 2.80 51 2.80 57 2.81
36 0.834 0.576 0.160- 20 2.76 44 2.77 17 2.77 18 2.77 41 2.77 40 2.77 34 2.77 38 2.77
35 2.77 64 2.79 55 2.80 58 2.81
37 0.583 0.077 0.160- 30 2.76 42 2.77 21 2.77 38 2.77 33 2.77 39 2.77 31 2.77 48 2.77
40 2.78 50 2.79 56 2.80 52 2.81
38 0.584 0.827 0.160- 19 2.75 17 2.77 39 2.77 40 2.77 37 2.77 36 2.77 41 2.77 45 2.78
21 2.78 56 2.79 61 2.80 64 2.80
39 0.334 0.076 0.160- 21 2.76 23 2.76 46 2.76 38 2.77 35 2.77 37 2.77 33 2.78 22 2.78
45 2.78 57 2.80 50 2.80 61 2.81
40 0.834 0.827 0.160- 28 2.76 30 2.77 17 2.77 47 2.77 38 2.77 36 2.77 34 2.77 48 2.77
37 2.78 56 2.80 55 2.80 54 2.80
41 0.583 0.577 0.161- 45 2.75 25 2.76 19 2.76 43 2.77 36 2.77 38 2.77 44 2.77 42 2.78
60 2.79 64 2.79 18 2.79 62 2.87
42 0.584 0.326 0.160- 25 2.76 37 2.77 48 2.77 29 2.77 31 2.77 33 2.77 43 2.77 41 2.78
44 2.78 60 2.79 49 2.80 52 2.81
43 0.334 0.577 0.161- 45 2.75 25 2.76 41 2.77 26 2.77 33 2.77 42 2.77 34 2.77 47 2.78
53 2.78 49 2.79 27 2.80 62 2.86
44 0.834 0.327 0.160- 29 2.76 24 2.76 36 2.77 35 2.77 48 2.77 18 2.77 41 2.77 42 2.78
46 2.78 60 2.78 58 2.80 59 2.82
45 0.334 0.825 0.162- 41 2.75 43 2.75 63 2.77 26 2.77 19 2.77 61 2.77 47 2.77 38 2.78
46 2.78 39 2.78 23 2.83 62 2.85
46 0.084 0.076 0.160- 23 2.76 32 2.76 39 2.76 47 2.77 35 2.77 48 2.77 44 2.78 45 2.78
24 2.78 59 2.80 57 2.80 63 2.81
47 0.083 0.827 0.160- 26 2.75 46 2.77 40 2.77 28 2.77 48 2.77 34 2.77 45 2.77 43 2.78
32 2.78 54 2.79 63 2.80 53 2.80
48 0.834 0.077 0.160- 30 2.76 32 2.76 42 2.77 47 2.77 44 2.77 29 2.77 37 2.77 46 2.77
40 2.77 59 2.79 52 2.80 54 2.81
49 0.417 0.408 0.239- 50 2.76 51 2.76 52 2.77 53 2.77 62 2.78 43 2.79 33 2.80 42 2.80
60 2.80
50 0.418 0.159 0.239- 49 2.76 56 2.77 61 2.77 57 2.77 52 2.77 51 2.77 37 2.79 39 2.80
33 2.81
51 0.167 0.409 0.239- 49 2.76 58 2.76 57 2.77 53 2.77 50 2.77 55 2.77 33 2.80 35 2.80
34 2.81
52 0.668 0.159 0.239- 56 2.77 54 2.77 49 2.77 50 2.77 60 2.77 59 2.77 48 2.80 37 2.81
42 2.81
53 0.167 0.659 0.239- 55 2.76 51 2.77 54 2.77 49 2.77 63 2.78 62 2.78 43 2.78 34 2.80
47 2.80
54 0.918 0.909 0.239- 59 2.77 52 2.77 55 2.77 53 2.77 56 2.77 63 2.77 47 2.79 40 2.80
48 2.81
55 0.917 0.659 0.239- 64 2.76 53 2.76 54 2.77 56 2.77 58 2.77 51 2.77 40 2.80 34 2.80
36 2.80
56 0.667 0.909 0.239- 50 2.77 52 2.77 64 2.77 55 2.77 54 2.77 61 2.77 38 2.79 40 2.80
37 2.80
57 0.168 0.159 0.239- 58 2.77 51 2.77 61 2.77 63 2.77 59 2.77 50 2.77 39 2.80 46 2.80
35 2.81
58 0.918 0.409 0.239- 60 2.76 51 2.76 57 2.77 64 2.77 55 2.77 59 2.77 35 2.80 44 2.80
36 2.81
59 0.918 0.159 0.239- 60 2.76 54 2.77 63 2.77 57 2.77 52 2.77 58 2.77 48 2.79 46 2.80
44 2.82
60 0.670 0.408 0.238- 65 2.72 59 2.76 58 2.76 52 2.77 64 2.77 62 2.78 44 2.78 41 2.79
42 2.79 49 2.80
61 0.417 0.909 0.239- 63 2.77 57 2.77 50 2.77 45 2.77 56 2.77 64 2.78 62 2.78 38 2.80
39 2.81
62 0.418 0.658 0.243- 66 1.55 49 2.78 60 2.78 53 2.78 64 2.78 61 2.78 63 2.78 45 2.85
43 2.86 41 2.87
63 0.168 0.909 0.239- 61 2.77 59 2.77 57 2.77 45 2.77 54 2.77 53 2.78 62 2.78 47 2.80
46 2.81
64 0.669 0.659 0.239- 55 2.76 56 2.77 58 2.77 60 2.77 61 2.78 62 2.78 41 2.79 36 2.79
38 2.80
65 0.592 0.344 0.320- 67 0.99 60 2.72
66 0.445 0.613 0.294- 62 1.55
67 0.572 0.423 0.341- 65 0.99
68 0.429 0.326 0.375-
69 0.405 0.556 0.403-
70 0.489 0.413 0.387-
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 : 3092.6653
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
position of ions in fractional coordinates (direct lattice)
0.665333270 0.661949600 0.003386950
0.415552910 0.911622560 0.003490820
0.415551120 0.661802810 0.004157850
0.165778990 0.911606280 0.003550620
0.916074770 0.411470410 0.002629660
0.915832860 0.161748640 0.003143290
0.665385090 0.411764360 0.003326440
0.165301340 0.162350070 0.002320660
0.915653110 0.911642660 0.003421970
0.915727550 0.661526660 0.003230840
0.665701060 0.911648070 0.003392440
0.165686940 0.661920230 0.003492920
0.665703700 0.161548170 0.003395670
0.415772720 0.411769200 0.003386190
0.415377820 0.161791840 0.003143730
0.165401370 0.411484500 0.002646900
0.749471530 0.744181720 0.082302050
0.750012950 0.494082250 0.081763010
0.499072270 0.744657070 0.083191660
0.999742160 0.493898710 0.082006880
0.499621760 0.994158830 0.082286660
0.249420260 0.244075750 0.081907590
0.249178510 0.995004960 0.082030930
0.999918280 0.244039680 0.081910100
0.499460000 0.494269170 0.082984110
0.249638290 0.744524540 0.083307930
0.249221980 0.494041410 0.081894520
0.999679930 0.744168460 0.082369550
0.749610060 0.244202020 0.082217720
0.749578880 0.994157480 0.082545950
0.499488010 0.244193540 0.082269720
0.999578350 0.994104240 0.082343190
0.333239020 0.326904400 0.159704770
0.083840550 0.576386960 0.159822320
0.083899650 0.326195880 0.159686690
0.833601060 0.576395410 0.159709670
0.583231910 0.076953970 0.160096670
0.583655470 0.826934550 0.160212750
0.333543920 0.076086830 0.159829900
0.833561530 0.826623400 0.160079530
0.583211550 0.576880450 0.160532690
0.583596070 0.326336750 0.160108470
0.333775200 0.576701740 0.160802070
0.833731560 0.326839740 0.159554330
0.334437540 0.824789550 0.161537400
0.084243670 0.075998150 0.159836100
0.083200860 0.826799970 0.160330200
0.833505760 0.076942290 0.160093380
0.416784930 0.407986180 0.239046490
0.417617840 0.158919600 0.239062750
0.167384620 0.408825040 0.238978120
0.667587120 0.159019490 0.239499360
0.167067950 0.658759270 0.239146560
0.917516980 0.909256850 0.239220930
0.917487560 0.659341910 0.238962690
0.667416580 0.909334720 0.239167590
0.167620020 0.159022490 0.239008240
0.918234650 0.408842520 0.238821150
0.917831310 0.158792600 0.238967890
0.669623450 0.408092980 0.238490880
0.417345770 0.909254690 0.239267410
0.418314970 0.657775300 0.242756370
0.167666640 0.909182020 0.239349230
0.668532450 0.658913630 0.238894220
0.591878800 0.344253690 0.319696840
0.444827950 0.613115560 0.294129220
0.572365770 0.422796380 0.340725700
0.428839940 0.326277910 0.375106570
0.405324760 0.555915040 0.402601620
0.489106810 0.413136250 0.386714770
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
----------------------------------------------------------------------------------------
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 0.034420563 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420563
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= 440
number of dos NEDOS = 301 number of ions NIONS = 70
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 2 3 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 = 100; 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 = 0.5000 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 = 0.13E+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 = 666.0000 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
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 = 0.57E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.18 298.15
Fermi-wavevector in a.u.,A,eV,Ry = 0.981270 1.854332 13.100930 0.962891
Thomas-Fermi vector in A = 2.112264
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 = F correct potential (dipole corrections)
IDIPOL = 0 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
--------------------------------------------------------------------------------------------------------
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 107
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
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)
0.66533327 0.66194960 0.00338695
0.41555291 0.91162256 0.00349082
0.41555112 0.66180281 0.00415785
0.16577899 0.91160628 0.00355062
0.91607477 0.41147041 0.00262966
0.91583286 0.16174864 0.00314329
0.66538509 0.41176436 0.00332644
0.16530134 0.16235007 0.00232066
0.91565311 0.91164266 0.00342197
0.91572755 0.66152666 0.00323084
0.66570106 0.91164807 0.00339244
0.16568694 0.66192023 0.00349292
0.66570370 0.16154817 0.00339567
0.41577272 0.41176920 0.00338619
0.41537782 0.16179184 0.00314373
0.16540137 0.41148450 0.00264690
0.74947153 0.74418172 0.08230205
0.75001295 0.49408225 0.08176301
0.49907227 0.74465707 0.08319166
0.99974216 0.49389871 0.08200688
0.49962176 0.99415883 0.08228666
0.24942026 0.24407575 0.08190759
0.24917851 0.99500496 0.08203093
0.99991828 0.24403968 0.08191010
0.49946000 0.49426917 0.08298411
0.24963829 0.74452454 0.08330793
0.24922198 0.49404141 0.08189452
0.99967993 0.74416846 0.08236955
0.74961006 0.24420202 0.08221772
0.74957888 0.99415748 0.08254595
0.49948801 0.24419354 0.08226972
0.99957835 0.99410424 0.08234319
0.33323902 0.32690440 0.15970477
0.08384055 0.57638696 0.15982232
0.08389965 0.32619588 0.15968669
0.83360106 0.57639541 0.15970967
0.58323191 0.07695397 0.16009667
0.58365547 0.82693455 0.16021275
0.33354392 0.07608683 0.15982990
0.83356153 0.82662340 0.16007953
0.58321155 0.57688045 0.16053269
0.58359607 0.32633675 0.16010847
0.33377520 0.57670174 0.16080207
0.83373156 0.32683974 0.15955433
0.33443754 0.82478955 0.16153740
0.08424367 0.07599815 0.15983610
0.08320086 0.82679997 0.16033020
0.83350576 0.07694229 0.16009338
0.41678493 0.40798618 0.23904649
0.41761784 0.15891960 0.23906275
0.16738462 0.40882504 0.23897812
0.66758712 0.15901949 0.23949936
0.16706795 0.65875927 0.23914656
0.91751698 0.90925685 0.23922093
0.91748756 0.65934191 0.23896269
0.66741658 0.90933472 0.23916759
0.16762002 0.15902249 0.23900824
0.91823465 0.40884252 0.23882115
0.91783131 0.15879260 0.23896789
0.66962345 0.40809298 0.23849088
0.41734577 0.90925469 0.23926741
0.41831497 0.65777530 0.24275637
0.16766664 0.90918202 0.23934923
0.66853245 0.65891363 0.23889422
0.59187880 0.34425369 0.31969684
0.44482795 0.61311556 0.29412922
0.57236577 0.42279638 0.34072570
0.42883994 0.32627791 0.37510657
0.40532476 0.55591504 0.40260162
0.48910681 0.41313625 0.38671477
position of ions in cartesian coordinates (Angst):
11.04596794 6.35573361 0.09839903
9.66072764 8.75297779 0.10141670
8.27584450 6.35432420 0.12079553
6.89141892 8.75282147 0.10315404
12.43739501 3.95074839 0.07639794
11.05039283 1.55303556 0.09132012
9.65965310 3.95357076 0.09664107
2.73265892 1.55881021 0.06742074
15.20539997 8.75317078 0.09941644
13.81971974 6.35167274 0.09386366
12.43423658 8.75322272 0.09855853
5.50627623 6.35545161 0.10147771
8.27612455 1.55111074 0.09865237
6.89225254 3.95361723 0.09837695
5.50213733 1.55345035 0.09133290
4.11483220 3.95088367 0.07689880
12.43465006 7.14528836 2.39107216
11.05423882 4.74394903 2.37541175
9.66113358 7.14985245 2.41691747
13.82194416 4.74218676 2.38249676
11.05032626 9.54545284 2.39062504
4.11831920 2.34350236 2.37961215
8.27837747 9.55357699 2.38319547
12.43881574 2.34315603 2.37968507
8.27741950 4.74574375 2.41088764
6.89494932 7.14857996 2.42029539
5.50179302 4.74355690 2.37923243
15.20861207 7.14516104 2.39303320
9.66457346 2.34471474 2.38862217
13.82156837 9.54543988 2.39815804
6.89144830 2.34463332 2.39013290
16.59299236 9.54492869 2.39226738
5.50676589 3.13878471 4.63980702
4.12470409 5.53420075 4.64322213
2.73843758 3.13198183 4.63928175
12.43727073 5.53428188 4.63994938
6.89282435 0.73887639 4.65119266
11.05500016 7.93984272 4.65456506
4.11975162 0.73055052 4.64344235
13.82395881 7.93685520 4.65069470
9.66391606 5.53893901 4.66386008
8.27930273 3.13333440 4.65153547
6.89744953 5.53722312 4.67168622
11.05531819 3.13816387 4.63543638
8.28005519 7.91924742 4.69304932
1.35529309 0.72969905 4.64362247
5.50576391 7.93855054 4.65797726
9.66752075 0.73876425 4.65109707
6.88250383 3.91729442 6.94487449
5.51105009 1.52587243 6.94534688
4.12207771 3.92534877 6.94288817
8.28298823 1.52683152 6.95803145
5.50406473 6.32510154 6.94778176
15.21283889 8.73026333 6.94994239
13.82712174 6.33069578 6.94243989
12.44043243 8.73101100 6.94839273
2.73991962 1.52686033 6.94376323
12.44677381 3.92551660 6.93832782
11.05616279 1.52465303 6.94259097
9.68629126 3.91831987 6.92873268
9.66747873 8.73024259 6.95129274
8.28416073 6.31565391 7.05265541
6.89890834 8.72954485 6.95366981
11.06460718 6.32658363 6.94045068
8.47045419 3.30536456 9.28796079
8.33053845 5.88685177 8.54516005
8.68951265 4.05949511 9.89889967
6.56321081 3.13276944 10.89774649
7.57548231 5.33763885 11.69654371
7.71287844 3.96674301 11.23499257
--------------------------------------------------------------------------------------------------------
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 105933. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14080. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 31680. 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 666.0000000 magnetization 70.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4769 (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
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8824
total energy-change (2. order) : 0.4169617E+04 (-0.2503495E+05)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -400462.56660646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.92397073
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00183761
eigenvalues EBANDS = 2476.07109923
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4169.61705794 eV
energy without entropy = 4169.61522033 energy(sigma->0) = 4169.61644540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.4267948E+04 (-0.3868922E+04)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -400462.56660646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.92397073
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00225613
eigenvalues EBANDS = -1791.87729197
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.33091474 eV
energy without entropy = -98.33317087 energy(sigma->0) = -98.33166678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.3167573E+03 (-0.2946192E+03)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -400462.56660646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.92397073
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00501382
eigenvalues EBANDS = -2108.63734978
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08821486 eV
energy without entropy = -415.09322869 energy(sigma->0) = -415.08988614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8476311E+01 (-0.8353888E+01)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -400462.56660646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.92397073
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00466554
eigenvalues EBANDS = -2117.11331250
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.56452587 eV
energy without entropy = -423.56919140 energy(sigma->0) = -423.56608104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.2991751E+00 (-0.2981266E+00)
number of electron 666.0000011 magnetization 66.9778692
augmentation part 187.4800844 magnetization 52.0015315
Broyden mixing:
rms(total) = 0.10093E+02 rms(broyden)= 0.10092E+02
rms(prec ) = 0.10164E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -400462.56660646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.92397073
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00469185
eigenvalues EBANDS = -2117.41251393
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.86370097 eV
energy without entropy = -423.86839283 energy(sigma->0) = -423.86526492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9444
total energy-change (2. order) : 0.4586977E+02 (-0.9694747E+01)
number of electron 666.0000012 magnetization 64.0832703
augmentation part 198.2160599 magnetization 46.5272351
Broyden mixing:
rms(total) = 0.68309E+01 rms(broyden)= 0.68306E+01
rms(prec ) = 0.71277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0198
1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399585.16785789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.97778679
PAW double counting = 51793.33423278 -50083.06002101
entropy T*S EENTRO = -0.00134129
eigenvalues EBANDS = -2858.60093254
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.99393585 eV
energy without entropy = -377.99259456 energy(sigma->0) = -377.99348875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9969
total energy-change (2. order) :-0.1423491E+03 (-0.1712951E+02)
number of electron 666.0000012 magnetization 61.4223072
augmentation part 192.5166482 magnetization 49.1451457
Broyden mixing:
rms(total) = 0.96653E+01 rms(broyden)= 0.96650E+01
rms(prec ) = 0.11334E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8465
1.3831 0.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -400442.26607575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.28156136
PAW double counting = 56390.38830587 -54720.41205341
entropy T*S EENTRO = -0.00150041
eigenvalues EBANDS = -2094.85751614
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.34308118 eV
energy without entropy = -520.34158077 energy(sigma->0) = -520.34258104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9781
total energy-change (2. order) : 0.9525328E+02 (-0.6793648E+01)
number of electron 666.0000012 magnetization 59.6711642
augmentation part 198.7888114 magnetization 46.9434582
Broyden mixing:
rms(total) = 0.65941E+01 rms(broyden)= 0.65940E+01
rms(prec ) = 0.77936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8011
1.7023 0.4188 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -400082.05082487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.90014851
PAW double counting = 59526.10152789 -57890.33436800
entropy T*S EENTRO = 0.00872171
eigenvalues EBANDS = -2328.23920051
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.08979798 eV
energy without entropy = -425.09851968 energy(sigma->0) = -425.09270521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9996
total energy-change (2. order) : 0.2081108E+02 (-0.5395574E+01)
number of electron 666.0000012 magnetization 57.4854946
augmentation part 200.0510237 magnetization 48.5604361
Broyden mixing:
rms(total) = 0.57756E+01 rms(broyden)= 0.57754E+01
rms(prec ) = 0.78575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8148
2.0908 0.6829 0.3215 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399737.03770376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.85398283
PAW double counting = 60944.61563542 -59320.89574892
entropy T*S EENTRO = -0.01002908
eigenvalues EBANDS = -2643.32904936
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.27871557 eV
energy without entropy = -404.26868649 energy(sigma->0) = -404.27537254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10229
total energy-change (2. order) : 0.8344046E+01 (-0.4163098E+01)
number of electron 666.0000012 magnetization 55.5275393
augmentation part 200.4966923 magnetization 40.1047304
Broyden mixing:
rms(total) = 0.55288E+01 rms(broyden)= 0.55284E+01
rms(prec ) = 0.67723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7518
2.3112 0.7593 0.2785 0.2785 0.1314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399874.23406932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.35085923
PAW double counting = 62000.65992769 -60382.79475152
entropy T*S EENTRO = 0.00868459
eigenvalues EBANDS = -2494.44951729
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.93466933 eV
energy without entropy = -395.94335392 energy(sigma->0) = -395.93756419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9372
total energy-change (2. order) : 0.3866050E+02 (-0.9037223E+00)
number of electron 666.0000012 magnetization 55.0242454
augmentation part 200.6452484 magnetization 39.4166675
Broyden mixing:
rms(total) = 0.23675E+01 rms(broyden)= 0.23673E+01
rms(prec ) = 0.25094E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6962
2.0632 0.7049 0.7049 0.2854 0.2854 0.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399895.58520901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92387690
PAW double counting = 62716.10046453 -61103.67723681
entropy T*S EENTRO = -0.01134653
eigenvalues EBANDS = -2431.54891405
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.27416767 eV
energy without entropy = -357.26282115 energy(sigma->0) = -357.27038550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10053
total energy-change (2. order) :-0.7215849E+01 (-0.1031039E+01)
number of electron 666.0000012 magnetization 53.8337537
augmentation part 200.8848172 magnetization 39.0632153
Broyden mixing:
rms(total) = 0.22192E+01 rms(broyden)= 0.22189E+01
rms(prec ) = 0.25750E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
2.0415 0.6809 0.6809 0.6239 0.2722 0.2722 0.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399826.22733552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.23065186
PAW double counting = 61846.02479304 -60223.07541127
entropy T*S EENTRO = -0.01447374
eigenvalues EBANDS = -2514.95243862
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.49001695 eV
energy without entropy = -364.47554321 energy(sigma->0) = -364.48519237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) : 0.5595657E+00 (-0.2914571E+00)
number of electron 666.0000012 magnetization 52.3948298
augmentation part 199.9266137 magnetization 37.0542051
Broyden mixing:
rms(total) = 0.15139E+01 rms(broyden)= 0.15135E+01
rms(prec ) = 0.16077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
2.1182 0.7651 0.7651 0.7714 0.2845 0.2845 0.1322 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399898.24333292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.75001670
PAW double counting = 61837.34106575 -60213.72521775
entropy T*S EENTRO = -0.00643606
eigenvalues EBANDS = -2441.57074431
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.93045129 eV
energy without entropy = -363.92401523 energy(sigma->0) = -363.92830594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9980
total energy-change (2. order) :-0.2295148E+01 (-0.1476970E+00)
number of electron 666.0000012 magnetization 50.8435879
augmentation part 199.7205091 magnetization 34.6393567
Broyden mixing:
rms(total) = 0.13722E+01 rms(broyden)= 0.13721E+01
rms(prec ) = 0.15548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6467
2.1323 0.8643 0.8643 0.7291 0.1323 0.2752 0.2752 0.2740 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399941.43572541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.72753671
PAW double counting = 62064.38478533 -60442.85641873
entropy T*S EENTRO = 0.00601739
eigenvalues EBANDS = -2396.57599180
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.22559921 eV
energy without entropy = -366.23161660 energy(sigma->0) = -366.22760500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) :-0.3770913E+01 (-0.1300689E+00)
number of electron 666.0000012 magnetization 48.9733426
augmentation part 199.8656975 magnetization 33.3396889
Broyden mixing:
rms(total) = 0.14859E+01 rms(broyden)= 0.14856E+01
rms(prec ) = 0.17209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6325
1.9561 0.9770 0.9770 0.7179 0.4048 0.4048 0.2740 0.2740 0.1322 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399951.82809068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.47189098
PAW double counting = 62023.90820218 -60401.68063590
entropy T*S EENTRO = -0.00909644
eigenvalues EBANDS = -2389.38297940
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.99651196 eV
energy without entropy = -369.98741553 energy(sigma->0) = -369.99347982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10367
total energy-change (2. order) :-0.3409473E+01 (-0.1451704E+00)
number of electron 666.0000012 magnetization 46.5282870
augmentation part 199.4329426 magnetization 30.7589795
Broyden mixing:
rms(total) = 0.85918E+00 rms(broyden)= 0.85910E+00
rms(prec ) = 0.96823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6614
1.6027 1.6027 1.1373 0.6729 0.5322 0.5322 0.2800 0.2800 0.1323 0.2940
0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399987.40551034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.72913499
PAW double counting = 61703.93173577 -60078.36664083
entropy T*S EENTRO = 0.00220063
eigenvalues EBANDS = -2357.82110256
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.40598505 eV
energy without entropy = -373.40818568 energy(sigma->0) = -373.40671859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10636
total energy-change (2. order) :-0.5556591E+01 (-0.1236741E+00)
number of electron 666.0000012 magnetization 44.5626733
augmentation part 199.4497426 magnetization 29.2995484
Broyden mixing:
rms(total) = 0.79461E+00 rms(broyden)= 0.79456E+00
rms(prec ) = 0.83395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6991
1.9185 1.9185 1.0873 0.5810 0.5810 0.5762 0.5762 0.2776 0.2776 0.1323
0.2643 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399979.17263273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.74855834
PAW double counting = 61598.10533523 -59971.66421993
entropy T*S EENTRO = -0.00028692
eigenvalues EBANDS = -2368.50352744
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.96257616 eV
energy without entropy = -378.96228925 energy(sigma->0) = -378.96248052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10412
total energy-change (2. order) :-0.2343727E+01 (-0.7011817E-01)
number of electron 666.0000012 magnetization 42.3170969
augmentation part 199.5265215 magnetization 27.6364055
Broyden mixing:
rms(total) = 0.67560E+00 rms(broyden)= 0.67558E+00
rms(prec ) = 0.68820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7226
2.1518 2.1518 0.8125 0.7807 0.7807 0.6274 0.6274 0.2773 0.2773 0.3330
0.1323 0.2422 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399960.56268971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.36076987
PAW double counting = 61627.34662060 -60001.34583838
entropy T*S EENTRO = -0.00752591
eigenvalues EBANDS = -2387.62183654
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.30630276 eV
energy without entropy = -381.29877685 energy(sigma->0) = -381.30379413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.2635269E+01 (-0.6968838E-01)
number of electron 666.0000012 magnetization 41.2101636
augmentation part 199.5730703 magnetization 27.5176667
Broyden mixing:
rms(total) = 0.71344E+00 rms(broyden)= 0.71344E+00
rms(prec ) = 0.73391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7053
2.1945 2.1945 0.8937 0.8937 0.6328 0.6328 0.7048 0.3555 0.2770 0.2770
0.1323 0.2653 0.2226 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399946.49127610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.66544754
PAW double counting = 61655.00936845 -60029.34237757
entropy T*S EENTRO = -0.01346259
eigenvalues EBANDS = -2402.29346920
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94157217 eV
energy without entropy = -383.92810958 energy(sigma->0) = -383.93708464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10219
total energy-change (2. order) :-0.6759487E+00 (-0.1806341E-01)
number of electron 666.0000012 magnetization 38.8266173
augmentation part 199.5688283 magnetization 25.6269184
Broyden mixing:
rms(total) = 0.67286E+00 rms(broyden)= 0.67286E+00
rms(prec ) = 0.69128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7316
2.2983 2.2983 1.1269 1.1269 0.7088 0.6325 0.6325 0.3984 0.3984 0.2780
0.2780 0.1323 0.2493 0.1991 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399941.80363293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.27179609
PAW double counting = 61662.84211265 -60037.25788350
entropy T*S EENTRO = -0.01948674
eigenvalues EBANDS = -2407.17462370
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.61752084 eV
energy without entropy = -384.59803409 energy(sigma->0) = -384.61102525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.1908017E+01 (-0.4708213E-01)
number of electron 666.0000012 magnetization 32.1652266
augmentation part 199.5687283 magnetization 20.1453131
Broyden mixing:
rms(total) = 0.67078E+00 rms(broyden)= 0.67078E+00
rms(prec ) = 0.69654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7934
2.6394 2.6394 1.3697 1.3697 0.7685 0.6405 0.6405 0.4894 0.4894 0.2777
0.2777 0.1323 0.3111 0.2497 0.1984 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399931.27870445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.90052118
PAW double counting = 61662.61722542 -60037.10233634
entropy T*S EENTRO = -0.01963266
eigenvalues EBANDS = -2418.16680795
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.52553750 eV
energy without entropy = -386.50590484 energy(sigma->0) = -386.51899328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13418
total energy-change (2. order) :-0.3891741E+01 (-0.2180220E+00)
number of electron 666.0000012 magnetization 25.5183109
augmentation part 199.5476639 magnetization 15.9384632
Broyden mixing:
rms(total) = 0.58111E+00 rms(broyden)= 0.58110E+00
rms(prec ) = 0.61314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
4.9679 2.3455 1.4914 1.4914 0.8522 0.6449 0.6449 0.5847 0.5847 0.3910
0.2776 0.2776 0.1323 0.3063 0.2470 0.2004 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399901.27290958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.09896436
PAW double counting = 61620.44234469 -59994.84578039
entropy T*S EENTRO = -0.00388375
eigenvalues EBANDS = -2449.36021098
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.41727836 eV
energy without entropy = -390.41339461 energy(sigma->0) = -390.41598378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13335
total energy-change (2. order) :-0.3206793E+01 (-0.1555850E+00)
number of electron 666.0000012 magnetization 22.8261397
augmentation part 199.4998318 magnetization 15.7705327
Broyden mixing:
rms(total) = 0.57166E+00 rms(broyden)= 0.57164E+00
rms(prec ) = 0.60564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
5.9137 2.3902 1.5552 1.5552 0.8130 0.6466 0.6466 0.6249 0.6249 0.2776
0.2776 0.3604 0.3604 0.1323 0.2474 0.2474 0.2011 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399875.56499569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.52266290
PAW double counting = 61526.21708838 -59900.37990303
entropy T*S EENTRO = -0.02407065
eigenvalues EBANDS = -2475.91905012
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.62407092 eV
energy without entropy = -393.60000027 energy(sigma->0) = -393.61604737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.1778411E+01 (-0.2591582E-01)
number of electron 666.0000012 magnetization 21.0186169
augmentation part 199.4548072 magnetization 15.1823634
Broyden mixing:
rms(total) = 0.58810E+00 rms(broyden)= 0.58810E+00
rms(prec ) = 0.63811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9175
6.1274 2.4051 1.5683 1.5683 0.8017 0.6477 0.6477 0.6315 0.6315 0.3495
0.3495 0.2775 0.2775 0.1323 0.2436 0.1982 0.1982 0.1881 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399862.85791664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.89766052
PAW double counting = 61468.65148955 -59842.56722278
entropy T*S EENTRO = -0.02790448
eigenvalues EBANDS = -2489.02278571
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.40248224 eV
energy without entropy = -395.37457776 energy(sigma->0) = -395.39318075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10508
total energy-change (2. order) :-0.6171246E+00 (-0.9860396E-02)
number of electron 666.0000012 magnetization 19.6464802
augmentation part 199.4425780 magnetization 14.6906437
Broyden mixing:
rms(total) = 0.60077E+00 rms(broyden)= 0.60077E+00
rms(prec ) = 0.66241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8745
6.1512 2.4073 1.5699 1.5699 0.8017 0.6481 0.6481 0.6305 0.6305 0.3481
0.3481 0.2775 0.2775 0.1323 0.2442 0.1990 0.1990 0.1891 0.1087 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399852.55800271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.35007703
PAW double counting = 61433.75264971 -59807.51553647
entropy T*S EENTRO = -0.02627315
eigenvalues EBANDS = -2499.54671855
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.01960684 eV
energy without entropy = -395.99333370 energy(sigma->0) = -396.01084913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10344
total energy-change (2. order) :-0.2797692E+00 (-0.4518882E-02)
number of electron 666.0000012 magnetization 17.2989734
augmentation part 199.4381151 magnetization 12.9746799
Broyden mixing:
rms(total) = 0.60666E+00 rms(broyden)= 0.60666E+00
rms(prec ) = 0.67274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8868
6.3353 2.4221 1.5811 1.5811 0.8078 0.6517 0.6517 0.6185 0.6185 0.4379
0.4379 0.2776 0.2776 0.3589 0.3589 0.1323 0.2507 0.2507 0.2015 0.1981
0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399844.77453052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.10317376
PAW double counting = 61409.91072279 -59783.58099018
entropy T*S EENTRO = -0.02301798
eigenvalues EBANDS = -2507.45893120
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.29937604 eV
energy without entropy = -396.27635806 energy(sigma->0) = -396.29170338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11162
total energy-change (2. order) :-0.2229888E+00 (-0.7356371E-02)
number of electron 666.0000012 magnetization 12.8441684
augmentation part 199.4286200 magnetization 9.5147454
Broyden mixing:
rms(total) = 0.60805E+00 rms(broyden)= 0.60805E+00
rms(prec ) = 0.67690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9685
7.2624 2.4242 1.6183 1.6183 1.0775 1.0775 0.8254 0.6469 0.6469 0.6225
0.6225 0.4136 0.4136 0.2777 0.2777 0.1323 0.2843 0.2597 0.2421 0.1998
0.1990 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399833.57785294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.89981348
PAW double counting = 61377.61250689 -59751.20613583
entropy T*S EENTRO = -0.01024196
eigenvalues EBANDS = -2518.76465173
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.52236480 eV
energy without entropy = -396.51212284 energy(sigma->0) = -396.51895081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12233
total energy-change (2. order) :-0.4174185E+00 (-0.1526110E-01)
number of electron 666.0000012 magnetization 6.8779893
augmentation part 199.4309613 magnetization 4.4965722
Broyden mixing:
rms(total) = 0.53354E+00 rms(broyden)= 0.53354E+00
rms(prec ) = 0.61440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
12.1140 2.1817 1.9051 1.9051 1.1393 1.1393 0.8258 0.6407 0.6407 0.7228
0.7228 0.4866 0.4866 0.2777 0.2777 0.3471 0.1323 0.2945 0.2477 0.2349
0.2001 0.1984 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399816.23086453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.47284760
PAW double counting = 61343.71232543 -59717.38742264
entropy T*S EENTRO = 0.01157782
eigenvalues EBANDS = -2536.04244424
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.93978328 eV
energy without entropy = -396.95136110 energy(sigma->0) = -396.94364255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13110
total energy-change (2. order) :-0.1040744E+01 (-0.2510416E-01)
number of electron 666.0000012 magnetization 5.9963729
augmentation part 199.4587128 magnetization 4.5811052
Broyden mixing:
rms(total) = 0.49565E+00 rms(broyden)= 0.49565E+00
rms(prec ) = 0.58013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
13.9653 2.1156 1.9355 1.9355 1.0571 1.0571 0.8461 0.8461 0.7510 0.6366
0.6366 0.5117 0.5117 0.2776 0.2776 0.3637 0.1323 0.2982 0.2618 0.2500
0.1983 0.1999 0.2251 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399792.69058011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.30532899
PAW double counting = 61378.31939519 -59752.91289193
entropy T*S EENTRO = 0.00577567
eigenvalues EBANDS = -2558.53175190
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.98052678 eV
energy without entropy = -397.98630245 energy(sigma->0) = -397.98245200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10737
total energy-change (2. order) :-0.5304964E+00 (-0.4236146E-02)
number of electron 666.0000012 magnetization 5.5404853
augmentation part 199.4621343 magnetization 4.2307698
Broyden mixing:
rms(total) = 0.40191E+00 rms(broyden)= 0.40190E+00
rms(prec ) = 0.47652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
16.0660 2.0697 1.9291 1.9291 1.0676 1.0676 1.0733 1.0733 0.6399 0.6399
0.6589 0.5669 0.5669 0.4340 0.2776 0.2776 0.3549 0.1323 0.2914 0.2499
0.2355 0.2001 0.1984 0.1797 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399787.53600551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.61690012
PAW double counting = 61409.75703729 -59784.79575933
entropy T*S EENTRO = 0.00502924
eigenvalues EBANDS = -2563.08242229
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.51102318 eV
energy without entropy = -398.51605242 energy(sigma->0) = -398.51269960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.7624412E+00 (-0.3830820E-02)
number of electron 666.0000012 magnetization 5.2222813
augmentation part 199.4669258 magnetization 3.8968567
Broyden mixing:
rms(total) = 0.31523E+00 rms(broyden)= 0.31523E+00
rms(prec ) = 0.37953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
18.2234 1.9586 1.8675 1.8675 1.2409 1.2409 1.3097 1.3097 0.6433 0.6433
0.6366 0.6366 0.5851 0.4698 0.4698 0.2777 0.2777 0.3267 0.1323 0.2950
0.2475 0.2343 0.2000 0.1984 0.1638 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399781.41398515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.60591072
PAW double counting = 61447.61987918 -59823.23160644
entropy T*S EENTRO = 0.00393341
eigenvalues EBANDS = -2568.38179342
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.27346440 eV
energy without entropy = -399.27739781 energy(sigma->0) = -399.27477554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.7903573E+00 (-0.4261176E-02)
number of electron 666.0000012 magnetization 5.0038088
augmentation part 199.4774795 magnetization 3.6360102
Broyden mixing:
rms(total) = 0.23447E+00 rms(broyden)= 0.23446E+00
rms(prec ) = 0.28386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
20.0151 2.0081 2.0081 1.5694 1.5694 1.5943 1.2418 1.2418 0.6432 0.6432
0.7124 0.7124 0.6220 0.4914 0.4914 0.2777 0.2777 0.3486 0.1323 0.2997
0.2842 0.2485 0.2338 0.2000 0.1984 0.1638 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399774.90330102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.52928063
PAW double counting = 61484.41239508 -59860.62448376
entropy T*S EENTRO = 0.00282128
eigenvalues EBANDS = -2574.00473118
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.06382168 eV
energy without entropy = -400.06664296 energy(sigma->0) = -400.06476210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.5324926E+00 (-0.2925742E-02)
number of electron 666.0000012 magnetization 4.5490235
augmentation part 199.4880741 magnetization 3.1594537
Broyden mixing:
rms(total) = 0.18303E+00 rms(broyden)= 0.18302E+00
rms(prec ) = 0.21600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
21.0290 2.2274 2.2274 1.5818 1.5818 1.4948 1.1891 1.1891 0.7794 0.7794
0.6414 0.6414 0.6202 0.5098 0.5098 0.3965 0.2777 0.2777 0.3359 0.1323
0.2933 0.2520 0.2442 0.2325 0.2000 0.1984 0.1638 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399770.95565559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.81025476
PAW double counting = 61505.42279529 -59882.02297507
entropy T*S EENTRO = 0.00133694
eigenvalues EBANDS = -2577.37626792
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.59631430 eV
energy without entropy = -400.59765124 energy(sigma->0) = -400.59675994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10131
total energy-change (2. order) :-0.2461158E+00 (-0.1274955E-02)
number of electron 666.0000012 magnetization 3.5988616
augmentation part 199.4897012 magnetization 2.2853257
Broyden mixing:
rms(total) = 0.15435E+00 rms(broyden)= 0.15435E+00
rms(prec ) = 0.18038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
22.2374 2.4518 2.4518 1.5134 1.5134 1.4979 1.1840 1.1840 0.8980 0.8980
0.6400 0.6400 0.5887 0.5592 0.5592 0.4535 0.2777 0.2777 0.3481 0.1323
0.2957 0.2851 0.2476 0.2340 0.2000 0.1985 0.1911 0.1638 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399768.70872055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.48366592
PAW double counting = 61506.16881325 -59882.88380665
entropy T*S EENTRO = 0.00039208
eigenvalues EBANDS = -2579.42697147
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.84243013 eV
energy without entropy = -400.84282221 energy(sigma->0) = -400.84256082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.1774676E+00 (-0.1119585E-02)
number of electron 666.0000012 magnetization 2.1281971
augmentation part 199.4902147 magnetization 0.9894462
Broyden mixing:
rms(total) = 0.13087E+00 rms(broyden)= 0.13087E+00
rms(prec ) = 0.15170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
23.2332 3.1461 2.0287 1.6714 1.4353 1.4353 1.2122 1.2122 0.9798 0.9798
0.6407 0.6407 0.5849 0.5849 0.5691 0.4502 0.4026 0.2777 0.2777 0.3345
0.1323 0.2937 0.2611 0.2487 0.2341 0.2000 0.1984 0.1735 0.1639 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399764.88157423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.21679985
PAW double counting = 61495.90684119 -59872.67221338
entropy T*S EENTRO = -0.00126613
eigenvalues EBANDS = -2583.11268230
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.01989770 eV
energy without entropy = -401.01863157 energy(sigma->0) = -401.01947565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10727
total energy-change (2. order) :-0.1034487E+00 (-0.1410638E-02)
number of electron 666.0000012 magnetization 1.0061515
augmentation part 199.4890786 magnetization 0.1473919
Broyden mixing:
rms(total) = 0.10771E+00 rms(broyden)= 0.10771E+00
rms(prec ) = 0.12051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
24.1953 3.8080 1.9277 1.9277 1.4570 1.4570 1.2219 1.2219 1.2677 0.6422
0.6422 0.7517 0.7517 0.6549 0.6549 0.4999 0.4999 0.2777 0.2777 0.3544
0.1323 0.3086 0.2929 0.2498 0.2477 0.2338 0.2000 0.1984 0.1720 0.1639
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399759.00943384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.00807313
PAW double counting = 61474.73168285 -59851.48017202
entropy T*S EENTRO = -0.00279478
eigenvalues EBANDS = -2588.89489908
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.12334644 eV
energy without entropy = -401.12055166 energy(sigma->0) = -401.12241485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.6558716E-01 (-0.1018771E-02)
number of electron 666.0000012 magnetization 0.7599798
augmentation part 199.4928447 magnetization 0.1068969
Broyden mixing:
rms(total) = 0.10382E+00 rms(broyden)= 0.10382E+00
rms(prec ) = 0.10763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
24.4816 4.1335 2.0693 2.0693 1.5683 1.5683 1.1923 1.1923 1.3027 0.8298
0.8298 0.6414 0.6414 0.6311 0.6311 0.5068 0.5068 0.4217 0.2777 0.2777
0.3535 0.1323 0.3055 0.2921 0.2496 0.2453 0.2338 0.2000 0.1984 0.1721
0.1639 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399754.17629035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.88747351
PAW double counting = 61455.79650072 -59832.42136406
entropy T*S EENTRO = -0.00188081
eigenvalues EBANDS = -2593.79756992
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.18893360 eV
energy without entropy = -401.18705280 energy(sigma->0) = -401.18830667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) :-0.7815566E-01 (-0.4320525E-03)
number of electron 666.0000012 magnetization 0.7749711
augmentation part 199.4913207 magnetization 0.1539571
Broyden mixing:
rms(total) = 0.98322E-01 rms(broyden)= 0.98320E-01
rms(prec ) = 0.10394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
24.5611 4.3934 2.1794 2.1794 1.6208 1.6208 1.1797 1.1797 1.3023 0.8710
0.8710 0.6408 0.6408 0.6314 0.6314 0.5299 0.5299 0.4821 0.2777 0.2777
0.3569 0.1323 0.3122 0.2927 0.2524 0.2460 0.2344 0.1984 0.2000 0.2160
0.1719 0.1639 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399753.28367174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.81608330
PAW double counting = 61453.23939039 -59829.77486768
entropy T*S EENTRO = -0.00155241
eigenvalues EBANDS = -2594.78666841
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.26708926 eV
energy without entropy = -401.26553685 energy(sigma->0) = -401.26657179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) :-0.8005098E-01 (-0.2810848E-03)
number of electron 666.0000012 magnetization 0.9505803
augmentation part 199.4883344 magnetization 0.3071264
Broyden mixing:
rms(total) = 0.85329E-01 rms(broyden)= 0.85328E-01
rms(prec ) = 0.93082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
24.5197 4.5442 2.2751 2.2751 1.6387 1.6387 1.1725 1.1725 1.2722 0.9065
0.9065 0.6409 0.6409 0.6652 0.6652 0.5492 0.5492 0.4923 0.4347 0.2777
0.2777 0.3495 0.1323 0.3049 0.2931 0.2489 0.2464 0.2338 0.2000 0.1984
0.1639 0.1652 0.1718 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399753.59482856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.75316404
PAW double counting = 61456.08498654 -59832.56346622
entropy T*S EENTRO = -0.00148790
eigenvalues EBANDS = -2594.54970543
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.34714024 eV
energy without entropy = -401.34565234 energy(sigma->0) = -401.34664427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.1062750E+00 (-0.2972028E-03)
number of electron 666.0000012 magnetization 1.2448758
augmentation part 199.4839224 magnetization 0.5367518
Broyden mixing:
rms(total) = 0.68483E-01 rms(broyden)= 0.68482E-01
rms(prec ) = 0.77650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
24.3510 4.4075 2.6918 2.2187 1.6454 1.6454 1.1757 1.1757 1.1540 1.0800
1.0800 0.7786 0.7786 0.6414 0.6414 0.5921 0.5921 0.5087 0.5087 0.2777
0.2777 0.3548 0.3295 0.1323 0.2990 0.2916 0.2492 0.2458 0.2338 0.2000
0.1984 0.1721 0.1638 0.1650 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399754.60468915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.67511605
PAW double counting = 61463.77668210 -59840.20589210
entropy T*S EENTRO = -0.00187463
eigenvalues EBANDS = -2593.61695483
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.45341526 eV
energy without entropy = -401.45154064 energy(sigma->0) = -401.45279039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11081
total energy-change (2. order) :-0.1303116E+00 (-0.3632315E-03)
number of electron 666.0000012 magnetization 1.5588659
augmentation part 199.4828431 magnetization 0.7563100
Broyden mixing:
rms(total) = 0.54493E-01 rms(broyden)= 0.54492E-01
rms(prec ) = 0.61899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
24.2336 3.7549 3.7549 2.0929 1.6374 1.6374 1.3152 1.3152 1.1867 1.1867
0.9236 0.9236 0.8384 0.6412 0.6412 0.6025 0.6025 0.5202 0.5202 0.4278
0.2777 0.2777 0.3524 0.1323 0.3126 0.2922 0.2764 0.2481 0.2459 0.2339
0.2000 0.1984 0.1721 0.1639 0.1650 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399755.53442484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.57508233
PAW double counting = 61473.06449033 -59849.47918946
entropy T*S EENTRO = -0.00218436
eigenvalues EBANDS = -2592.73169815
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.58372686 eV
energy without entropy = -401.58154249 energy(sigma->0) = -401.58299874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11674
total energy-change (2. order) :-0.1267222E+00 (-0.6003493E-03)
number of electron 666.0000012 magnetization 1.5067936
augmentation part 199.4829814 magnetization 0.6031927
Broyden mixing:
rms(total) = 0.38816E-01 rms(broyden)= 0.38815E-01
rms(prec ) = 0.43543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
24.3217 3.9329 3.9329 2.3731 1.6107 1.6107 1.5174 1.5174 1.1892 1.1892
0.9542 0.9253 0.9253 0.6412 0.6412 0.7025 0.6240 0.6240 0.5047 0.5047
0.2777 0.2777 0.3632 0.3541 0.1323 0.3061 0.2932 0.2624 0.2486 0.2455
0.2339 0.2000 0.1984 0.1721 0.1639 0.1649 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399756.00796496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.47766229
PAW double counting = 61481.95079815 -59858.38097709
entropy T*S EENTRO = -0.00221234
eigenvalues EBANDS = -2592.27195236
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.71044901 eV
energy without entropy = -401.70823668 energy(sigma->0) = -401.70971157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11814
total energy-change (2. order) :-0.9070566E-01 (-0.7371175E-03)
number of electron 666.0000012 magnetization 1.3824796
augmentation part 199.4824670 magnetization 0.4647504
Broyden mixing:
rms(total) = 0.35385E-01 rms(broyden)= 0.35384E-01
rms(prec ) = 0.39818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
24.4258 4.9866 3.0698 3.0698 1.6061 1.6061 1.5263 1.5263 1.1897 1.1897
0.9875 0.9875 0.9740 0.6412 0.6412 0.7687 0.6313 0.6313 0.5074 0.5074
0.4065 0.2777 0.2777 0.3582 0.1323 0.3313 0.3036 0.2931 0.2559 0.2490
0.2452 0.2339 0.2000 0.1984 0.1721 0.1639 0.1649 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399754.82866338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.39232835
PAW double counting = 61481.67395561 -59858.11158537
entropy T*S EENTRO = -0.00179527
eigenvalues EBANDS = -2593.44959191
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.80115467 eV
energy without entropy = -401.79935940 energy(sigma->0) = -401.80055625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) :-0.5757641E-01 (-0.5832343E-03)
number of electron 666.0000012 magnetization 1.3087847
augmentation part 199.4812908 magnetization 0.3974462
Broyden mixing:
rms(total) = 0.26969E-01 rms(broyden)= 0.26968E-01
rms(prec ) = 0.30283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
24.4588 6.7257 3.1590 3.1590 1.8777 1.5850 1.5850 1.1875 1.1875 1.2324
1.1991 1.1991 0.8857 0.8857 0.6412 0.6412 0.6243 0.6243 0.5899 0.5228
0.5228 0.2777 0.2777 0.3794 0.3507 0.1323 0.3097 0.2918 0.2835 0.2338
0.2481 0.2481 0.2448 0.2000 0.1984 0.1721 0.1639 0.1649 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399753.42230421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.33128362
PAW double counting = 61480.43028546 -59856.87270899
entropy T*S EENTRO = -0.00183078
eigenvalues EBANDS = -2594.84765348
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.85873108 eV
energy without entropy = -401.85690030 energy(sigma->0) = -401.85812082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12078
total energy-change (2. order) :-0.5751369E-01 (-0.6907913E-03)
number of electron 666.0000012 magnetization 1.3519754
augmentation part 199.4805556 magnetization 0.4319273
Broyden mixing:
rms(total) = 0.22329E-01 rms(broyden)= 0.22329E-01
rms(prec ) = 0.23899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
24.3000 7.8517 3.1789 3.1789 2.0262 1.6352 1.6352 1.1872 1.1872 1.2845
1.2845 1.1307 0.9047 0.9047 0.6412 0.6412 0.6646 0.6172 0.6172 0.5177
0.5177 0.4199 0.2777 0.2777 0.3546 0.3546 0.1323 0.3067 0.2935 0.2726
0.2000 0.1984 0.2339 0.2490 0.2456 0.2422 0.1721 0.1639 0.1649 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399752.01011640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.27231146
PAW double counting = 61480.87936732 -59857.32507855
entropy T*S EENTRO = -0.00176791
eigenvalues EBANDS = -2596.25515799
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.91624477 eV
energy without entropy = -401.91447686 energy(sigma->0) = -401.91565547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11579
total energy-change (2. order) :-0.4704854E-01 (-0.3652384E-03)
number of electron 666.0000012 magnetization 1.3876887
augmentation part 199.4795762 magnetization 0.4439225
Broyden mixing:
rms(total) = 0.21062E-01 rms(broyden)= 0.21062E-01
rms(prec ) = 0.24136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
24.1958 8.2120 3.2555 3.2555 2.0430 1.5921 1.5921 1.4223 1.4223 1.1885
1.1885 0.9323 0.9323 0.9128 0.9128 0.6412 0.6412 0.6157 0.6157 0.6312
0.5049 0.5049 0.2777 0.2777 0.3891 0.3537 0.1323 0.3287 0.3052 0.2931
0.2688 0.2000 0.1984 0.2339 0.2489 0.2457 0.2402 0.1721 0.1639 0.1649
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399751.28878130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.22718089
PAW double counting = 61480.71694921 -59857.16665501
entropy T*S EENTRO = -0.00165033
eigenvalues EBANDS = -2596.97453406
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.96329330 eV
energy without entropy = -401.96164297 energy(sigma->0) = -401.96274319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10846
total energy-change (2. order) :-0.3456869E-01 (-0.1160158E-03)
number of electron 666.0000012 magnetization 1.2378403
augmentation part 199.4800445 magnetization 0.2821559
Broyden mixing:
rms(total) = 0.16937E-01 rms(broyden)= 0.16937E-01
rms(prec ) = 0.20123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
24.4412 8.4565 3.5352 3.5352 1.8077 1.8077 1.5044 1.5044 1.5574 1.1885
1.1885 1.0222 1.0222 0.9885 0.9885 0.6412 0.6412 0.6741 0.6249 0.6249
0.5131 0.5131 0.5210 0.2777 0.2777 0.3752 0.3539 0.1323 0.3168 0.3035
0.2929 0.1984 0.2000 0.2663 0.2338 0.2487 0.2458 0.2398 0.1721 0.1639
0.1649 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399750.55336643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.19233605
PAW double counting = 61479.95534283 -59856.42001168
entropy T*S EENTRO = -0.00179725
eigenvalues EBANDS = -2597.69456281
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.99786199 eV
energy without entropy = -401.99606474 energy(sigma->0) = -401.99726291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.4354352E-01 (-0.1509572E-03)
number of electron 666.0000012 magnetization 1.1008501
augmentation part 199.4836021 magnetization 0.1739994
Broyden mixing:
rms(total) = 0.11286E-01 rms(broyden)= 0.11286E-01
rms(prec ) = 0.13631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
24.5873 9.3481 3.5770 3.5770 2.3310 1.5333 1.5333 1.6487 1.1879 1.1879
1.3865 1.3865 1.0383 1.0383 0.6412 0.6412 0.7927 0.7927 0.6755 0.6115
0.6115 0.5040 0.5040 0.2777 0.2777 0.3940 0.1323 0.3650 0.3466 0.3101
0.2930 0.2930 0.1984 0.2000 0.2645 0.2487 0.2459 0.2338 0.2395 0.1721
0.1682 0.1639 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399748.24412749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.13992390
PAW double counting = 61477.98470277 -59854.46622931
entropy T*S EENTRO = -0.00197044
eigenvalues EBANDS = -2599.97790223
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.04140551 eV
energy without entropy = -402.03943507 energy(sigma->0) = -402.04074869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.4606965E-01 (-0.7853620E-04)
number of electron 666.0000012 magnetization 1.1115831
augmentation part 199.4866928 magnetization 0.2095671
Broyden mixing:
rms(total) = 0.94061E-02 rms(broyden)= 0.94057E-02
rms(prec ) = 0.10154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
24.4896 10.0802 3.2770 3.2770 2.9334 1.6878 1.6878 1.5299 1.5299 1.1882
1.1882 1.1221 1.0220 1.0220 0.8351 0.8351 0.6412 0.6412 0.7216 0.6131
0.6131 0.5082 0.5082 0.4640 0.2777 0.2777 0.3844 0.1323 0.3467 0.3362
0.3058 0.2930 0.2822 0.1984 0.2000 0.2625 0.2488 0.2459 0.2338 0.2392
0.1721 0.1682 0.1639 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399746.10963881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.08853582
PAW double counting = 61477.99915057 -59854.48693168
entropy T*S EENTRO = -0.00198234
eigenvalues EBANDS = -2602.10080601
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.08747515 eV
energy without entropy = -402.08549282 energy(sigma->0) = -402.08681438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9677
total energy-change (2. order) :-0.2322777E-01 (-0.1626585E-04)
number of electron 666.0000012 magnetization 1.1669642
augmentation part 199.4865814 magnetization 0.2592226
Broyden mixing:
rms(total) = 0.56112E-02 rms(broyden)= 0.56109E-02
rms(prec ) = 0.59526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5609
24.5214 10.7504 3.2951 2.1247 2.1247 2.0573 1.5800 1.5800 1.1695 1.1695
1.0056 1.0056 0.7856 0.6924 0.6924 0.5646 0.5646 0.5781 0.5781 0.4459
0.4459 0.3677 0.3677 0.3253 0.3138 0.3032 0.2881 0.2723 0.2574 0.2502
0.2462 0.2343 0.2394 0.1984 0.2004 0.1705 0.1720 0.1682 0.1640 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399745.58840719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.06729232
PAW double counting = 61479.38396846 -59855.86941865
entropy T*S EENTRO = -0.00195048
eigenvalues EBANDS = -2602.62638469
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.11070293 eV
energy without entropy = -402.10875245 energy(sigma->0) = -402.11005277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10074
total energy-change (2. order) :-0.2203309E-01 (-0.1419542E-04)
number of electron 666.0000012 magnetization 1.1576578
augmentation part 199.4862375 magnetization 0.2339030
Broyden mixing:
rms(total) = 0.36181E-02 rms(broyden)= 0.36177E-02
rms(prec ) = 0.37881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
24.5866 11.3604 3.6741 2.0912 2.0912 2.0225 1.5269 1.5269 1.6364 1.1682
1.1682 1.1531 0.7610 0.7610 0.6630 0.6630 0.5526 0.5526 0.5765 0.5404
0.4426 0.3883 0.3641 0.3432 0.3159 0.3159 0.1640 0.1649 0.1682 0.1704
0.1720 0.2004 0.1984 0.2893 0.2989 0.2681 0.2343 0.2552 0.2393 0.2493
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399745.07507793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.04741528
PAW double counting = 61480.32660143 -59856.80569642
entropy T*S EENTRO = -0.00200319
eigenvalues EBANDS = -2603.14817248
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.13273602 eV
energy without entropy = -402.13073282 energy(sigma->0) = -402.13206828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9166
total energy-change (2. order) :-0.1017013E-01 (-0.1285195E-04)
number of electron 666.0000012 magnetization 1.1449379
augmentation part 199.4867060 magnetization 0.2202365
Broyden mixing:
rms(total) = 0.31395E-02 rms(broyden)= 0.31391E-02
rms(prec ) = 0.32971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5665
24.6096 11.5641 3.8504 2.4483 2.0267 1.9194 1.9194 1.5256 1.5256 1.1703
1.1703 1.0148 0.8003 0.8003 0.6736 0.6736 0.5640 0.5640 0.5527 0.5527
0.4532 0.4136 0.3797 0.3517 0.3266 0.3266 0.1640 0.1649 0.1682 0.1709
0.1721 0.3068 0.2878 0.2946 0.1983 0.2003 0.2664 0.2343 0.2499 0.2499
0.2462 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399744.13953545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.03465999
PAW double counting = 61480.12576103 -59856.59998308
entropy T*S EENTRO = -0.00200247
eigenvalues EBANDS = -2604.08600345
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14290614 eV
energy without entropy = -402.14090367 energy(sigma->0) = -402.14223865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7727
total energy-change (2. order) :-0.1252875E-02 (-0.3108612E-05)
number of electron 666.0000012 magnetization 1.1444748
augmentation part 199.4866220 magnetization 0.2219816
Broyden mixing:
rms(total) = 0.19432E-02 rms(broyden)= 0.19429E-02
rms(prec ) = 0.20499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5606
24.6044 11.6762 4.0874 2.4776 1.9953 1.9953 2.0477 1.5566 1.5566 1.1712
1.1712 0.9491 0.9491 0.8395 0.6927 0.6927 0.5503 0.5503 0.5959 0.5959
0.5526 0.4356 0.4043 0.3615 0.3615 0.1640 0.1649 0.1682 0.1697 0.1720
0.3269 0.2006 0.1984 0.3130 0.3053 0.2853 0.2853 0.2647 0.2343 0.2500
0.2477 0.2462 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399743.73572060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.03118493
PAW double counting = 61479.83355430 -59856.30602972
entropy T*S EENTRO = -0.00199800
eigenvalues EBANDS = -2604.48934722
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14415902 eV
energy without entropy = -402.14216102 energy(sigma->0) = -402.14349302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6453
total energy-change (2. order) :-0.3649807E-03 (-0.1197361E-05)
number of electron 666.0000012 magnetization 1.1423729
augmentation part 199.4861635 magnetization 0.2197628
Broyden mixing:
rms(total) = 0.14361E-02 rms(broyden)= 0.14357E-02
rms(prec ) = 0.15441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5491
24.6242 11.6941 4.2920 2.4346 2.0189 2.0189 2.0789 1.5751 1.5751 1.1624
1.1624 1.0415 1.0415 0.8053 0.7241 0.7241 0.6264 0.6264 0.5433 0.5433
0.5716 0.4742 0.4742 0.3866 0.3654 0.3505 0.1640 0.1649 0.1682 0.1691
0.1720 0.3251 0.3156 0.2008 0.1984 0.3024 0.2903 0.2763 0.2342 0.2638
0.2392 0.2490 0.2469 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399743.53886313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.03009915
PAW double counting = 61479.64108519 -59856.11168650
entropy T*S EENTRO = -0.00199374
eigenvalues EBANDS = -2604.68736227
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14452400 eV
energy without entropy = -402.14253026 energy(sigma->0) = -402.14385942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5833
total energy-change (2. order) :-0.2423125E-03 (-0.4529294E-06)
number of electron 666.0000012 magnetization 1.1197285
augmentation part 199.4859574 magnetization 0.1974220
Broyden mixing:
rms(total) = 0.10638E-02 rms(broyden)= 0.10633E-02
rms(prec ) = 0.11594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
11.9841 11.9841 4.2522 2.2484 1.9302 1.2914 1.2914 1.2475 1.2475 1.0999
1.0999 0.8489 0.8489 0.9087 0.7830 0.6353 0.6353 0.4530 0.4530 0.4222
0.3769 0.3769 0.3645 0.3436 0.1721 0.1639 0.1649 0.1682 0.1993 0.3126
0.3037 0.2935 0.2243 0.2746 0.2634 0.2486 0.2480 0.2342 0.2368 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399743.38223935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02952529
PAW double counting = 61479.59160564 -59856.06224464
entropy T*S EENTRO = -0.00199127
eigenvalues EBANDS = -2604.84361929
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14476631 eV
energy without entropy = -402.14277504 energy(sigma->0) = -402.14410255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6587
total energy-change (2. order) :-0.7539731E-03 (-0.1077835E-05)
number of electron 666.0000012 magnetization 1.1278292
augmentation part 199.4858238 magnetization 0.2100076
Broyden mixing:
rms(total) = 0.89971E-03 rms(broyden)= 0.89908E-03
rms(prec ) = 0.95497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
13.6269 11.9074 4.5786 2.2462 1.9507 1.3581 1.3581 1.3133 1.3133 1.0833
1.0833 0.8398 0.8398 0.9063 0.7739 0.6360 0.6360 0.5538 0.4706 0.4706
0.4021 0.3742 0.3742 0.3645 0.3385 0.1721 0.1682 0.1639 0.1649 0.1991
0.3124 0.3037 0.2890 0.2243 0.2754 0.2633 0.2547 0.2474 0.2342 0.2406
0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399743.09491702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02725224
PAW double counting = 61479.31662914 -59855.78790276
entropy T*S EENTRO = -0.00198474
eigenvalues EBANDS = -2605.12879445
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14552028 eV
energy without entropy = -402.14353554 energy(sigma->0) = -402.14485870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5167
total energy-change (2. order) :-0.2514493E-03 (-0.2671480E-06)
number of electron 666.0000012 magnetization 1.1288285
augmentation part 199.4856782 magnetization 0.2090511
Broyden mixing:
rms(total) = 0.57072E-03 rms(broyden)= 0.56984E-03
rms(prec ) = 0.62320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
14.3422 11.8602 4.7355 2.2462 1.9545 1.3049 1.3049 1.4886 1.4886 1.0230
1.0230 0.8493 0.8493 0.9166 0.7839 0.7839 0.7442 0.5972 0.5341 0.4500
0.4500 0.3907 0.3835 0.3557 0.3557 0.1721 0.1682 0.1639 0.1649 0.1992
0.3192 0.3143 0.3018 0.2851 0.2233 0.2761 0.2633 0.2565 0.2474 0.2340
0.2408 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399743.01529539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02701533
PAW double counting = 61479.39022203 -59855.86246556
entropy T*S EENTRO = -0.00198120
eigenvalues EBANDS = -2605.20746423
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14577173 eV
energy without entropy = -402.14379053 energy(sigma->0) = -402.14511133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3799
total energy-change (2. order) :-0.2721825E-03 (-0.1552611E-06)
number of electron 666.0000012 magnetization 1.1265092
augmentation part 199.4856284 magnetization 0.2064134
Broyden mixing:
rms(total) = 0.38824E-03 rms(broyden)= 0.38695E-03
rms(prec ) = 0.41325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
14.3688 11.8598 4.8838 2.2472 1.9632 1.6287 1.6287 1.3075 1.3075 1.0633
1.0633 1.0725 0.8871 0.8871 0.8194 0.8194 0.6824 0.6183 0.5499 0.4839
0.4298 0.4298 0.3791 0.3791 0.3556 0.3556 0.1721 0.1682 0.1649 0.1639
0.1993 0.3163 0.3155 0.3016 0.2234 0.2844 0.2762 0.2633 0.2569 0.2473
0.2341 0.2401 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399742.92381731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02654251
PAW double counting = 61479.40870679 -59855.88228704
entropy T*S EENTRO = -0.00198650
eigenvalues EBANDS = -2605.29739967
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14604391 eV
energy without entropy = -402.14405741 energy(sigma->0) = -402.14538175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3638
total energy-change (2. order) :-0.2628902E-03 (-0.1230942E-06)
number of electron 666.0000012 magnetization 1.1255282
augmentation part 199.4856517 magnetization 0.2057848
Broyden mixing:
rms(total) = 0.34000E-03 rms(broyden)= 0.33853E-03
rms(prec ) = 0.36040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
14.3868 11.8682 4.9451 2.2151 2.0144 1.6413 1.6413 1.3033 1.3033 1.2801
1.0583 1.0583 0.9423 0.9423 0.7962 0.7962 0.6506 0.6506 0.5462 0.5462
0.4667 0.4667 0.3965 0.3791 0.3590 0.3590 0.3388 0.1721 0.1681 0.1639
0.1649 0.1993 0.3099 0.3086 0.2987 0.2844 0.2762 0.2251 0.2633 0.2545
0.2473 0.2350 0.2373 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399742.82086128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02618042
PAW double counting = 61479.42124223 -59855.89563727
entropy T*S EENTRO = -0.00199056
eigenvalues EBANDS = -2605.39943763
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14630681 eV
energy without entropy = -402.14431624 energy(sigma->0) = -402.14564328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.2013838E-03 (-0.9577034E-07)
number of electron 666.0000012 magnetization 1.1246616
augmentation part 199.4856655 magnetization 0.2049295
Broyden mixing:
rms(total) = 0.28974E-03 rms(broyden)= 0.28802E-03
rms(prec ) = 0.30709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
11.0416 11.0416 4.6346 2.1289 1.9712 1.5528 1.5528 1.3715 0.9376 0.9376
0.9825 0.9825 0.9701 0.8440 0.7273 0.7273 0.6133 0.5583 0.5583 0.4518
0.4094 0.3812 0.3663 0.3542 0.1638 0.1649 0.1681 0.1720 0.3285 0.3129
0.3008 0.2250 0.2796 0.2737 0.2683 0.2634 0.2508 0.2466 0.2358 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399742.74511414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02603684
PAW double counting = 61479.44053892 -59855.91503566
entropy T*S EENTRO = -0.00198937
eigenvalues EBANDS = -2605.47514208
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14650819 eV
energy without entropy = -402.14451882 energy(sigma->0) = -402.14584507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4073
total energy-change (2. order) :-0.2423497E-03 (-0.1685471E-06)
number of electron 666.0000012 magnetization 1.1234746
augmentation part 199.4856546 magnetization 0.2037080
Broyden mixing:
rms(total) = 0.27895E-03 rms(broyden)= 0.27717E-03
rms(prec ) = 0.29806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
11.1079 11.1079 4.6941 2.3251 2.0250 1.8453 1.5629 1.5629 0.9305 0.9305
0.9770 0.9770 0.9931 0.9489 0.7285 0.7285 0.6434 0.5638 0.5509 0.4834
0.4834 0.4035 0.1638 0.1648 0.1681 0.1720 0.3759 0.3604 0.3488 0.3181
0.3128 0.3000 0.2255 0.2736 0.2689 0.2689 0.2342 0.2390 0.2467 0.2488
0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399742.62868647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02589979
PAW double counting = 61479.45928878 -59855.93355993
entropy T*S EENTRO = -0.00199010
eigenvalues EBANDS = -2605.59189991
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14675054 eV
energy without entropy = -402.14476044 energy(sigma->0) = -402.14608717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4071
total energy-change (2. order) :-0.2474261E-03 (-0.1810570E-06)
number of electron 666.0000012 magnetization 1.1226146
augmentation part 199.4856509 magnetization 0.2027701
Broyden mixing:
rms(total) = 0.23987E-03 rms(broyden)= 0.23780E-03
rms(prec ) = 0.25786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
11.2446 11.2446 5.0765 2.9899 2.0593 1.9255 1.5311 1.5311 0.9612 0.9612
1.0932 0.9400 0.9400 0.9518 0.7424 0.7424 0.6677 0.6053 0.5506 0.5506
0.4652 0.4237 0.3899 0.3761 0.3549 0.1639 0.1680 0.1720 0.1648 0.3402
0.3155 0.3110 0.2985 0.2236 0.2329 0.2743 0.2696 0.2597 0.2629 0.2472
0.2472 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399742.51270895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02564259
PAW double counting = 61479.45628507 -59855.93036854
entropy T*S EENTRO = -0.00199167
eigenvalues EBANDS = -2605.70805375
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14699796 eV
energy without entropy = -402.14500629 energy(sigma->0) = -402.14633407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3566
total energy-change (2. order) :-0.1598904E-03 (-0.1223823E-06)
number of electron 666.0000012 magnetization 1.1225208
augmentation part 199.4856617 magnetization 0.2026105
Broyden mixing:
rms(total) = 0.20050E-03 rms(broyden)= 0.19802E-03
rms(prec ) = 0.21448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
11.6496 11.6496 5.3433 3.6573 2.0801 1.9262 1.4835 1.4835 1.0641 1.0641
1.2446 1.0172 0.9332 0.9332 0.7664 0.7664 0.7328 0.6151 0.5830 0.5830
0.5495 0.4150 0.4150 0.3772 0.3772 0.3477 0.1720 0.1680 0.1638 0.1648
0.2138 0.3242 0.3113 0.3079 0.2851 0.2753 0.2343 0.2667 0.2632 0.2523
0.2388 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399742.40673441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02538684
PAW double counting = 61479.44055080 -59855.91447059
entropy T*S EENTRO = -0.00198906
eigenvalues EBANDS = -2605.81409873
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14715786 eV
energy without entropy = -402.14516879 energy(sigma->0) = -402.14649483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.1003855E-03 (-0.9072158E-07)
number of electron 666.0000012 magnetization 1.1237081
augmentation part 199.4856697 magnetization 0.2035747
Broyden mixing:
rms(total) = 0.13161E-03 rms(broyden)= 0.12780E-03
rms(prec ) = 0.13657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
11.5951 11.5951 6.1066 3.8856 2.0737 1.9531 1.5847 1.5847 1.3101 1.0441
1.0441 1.0212 0.9191 0.9191 0.8399 0.8399 0.7164 0.7164 0.6118 0.6062
0.5132 0.4276 0.4276 0.4002 0.3796 0.3709 0.1720 0.1680 0.1648 0.1638
0.3456 0.2047 0.3159 0.3103 0.3034 0.2317 0.2748 0.2748 0.2386 0.2407
0.2466 0.2515 0.2632 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399742.33706751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02516072
PAW double counting = 61479.43743760 -59855.91129215
entropy T*S EENTRO = -0.00198921
eigenvalues EBANDS = -2605.88370499
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14725824 eV
energy without entropy = -402.14526904 energy(sigma->0) = -402.14659517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2879
total energy-change (2. order) :-0.4469865E-04 (-0.4645333E-07)
number of electron 666.0000012 magnetization 1.1230960
augmentation part 199.4856546 magnetization 0.2025855
Broyden mixing:
rms(total) = 0.84769E-04 rms(broyden)= 0.78716E-04
rms(prec ) = 0.82000E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
11.5208 6.8040 4.7049 3.4670 2.0151 1.7654 1.4295 1.4295 1.3329 1.2966
1.0545 0.8181 0.8181 0.7910 0.7666 0.6463 0.6147 0.5721 0.4661 0.4661
0.4102 0.4102 0.1649 0.1681 0.1712 0.1869 0.3886 0.3673 0.2144 0.3455
0.3140 0.3140 0.3062 0.2397 0.2397 0.2470 0.2509 0.2729 0.2689 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399742.30031874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02510162
PAW double counting = 61479.46360518 -59855.93748020
entropy T*S EENTRO = -0.00198842
eigenvalues EBANDS = -2605.92041969
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14730294 eV
energy without entropy = -402.14531452 energy(sigma->0) = -402.14664013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3002
total energy-change (2. order) :-0.4019991E-04 (-0.5475842E-07)
number of electron 666.0000012 magnetization 1.1236112
augmentation part 199.4856639 magnetization 0.2031848
Broyden mixing:
rms(total) = 0.85230E-04 rms(broyden)= 0.79213E-04
rms(prec ) = 0.85297E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
11.5318 7.0541 4.8061 3.6377 2.0143 1.8012 1.8012 1.4198 1.2425 1.2425
1.0901 0.8356 0.8356 0.7759 0.7542 0.7542 0.6387 0.6143 0.4892 0.1649
0.1681 0.1712 0.1872 0.4332 0.4094 0.4094 0.3921 0.3722 0.3722 0.3404
0.2113 0.3124 0.3081 0.2938 0.2398 0.2398 0.2472 0.2496 0.2733 0.2671
0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399742.26723564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02501902
PAW double counting = 61479.48588434 -59855.95979816
entropy T*S EENTRO = -0.00198953
eigenvalues EBANDS = -2605.95342047
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14734314 eV
energy without entropy = -402.14535361 energy(sigma->0) = -402.14667996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2529
total energy-change (2. order) :-0.2211674E-04 (-0.2508945E-07)
number of electron 666.0000012 magnetization 1.1228451
augmentation part 199.4856507 magnetization 0.2022647
Broyden mixing:
rms(total) = 0.64749E-04 rms(broyden)= 0.56595E-04
rms(prec ) = 0.61813E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
11.5778 8.0677 4.7495 3.9897 2.1585 1.9734 1.7462 1.4296 1.3210 1.3210
1.1145 0.8532 0.8532 0.8726 0.7762 0.7762 0.6506 0.6231 0.6077 0.5063
0.4122 0.4067 0.4067 0.3874 0.3721 0.1648 0.1681 0.1713 0.1884 0.3446
0.2017 0.3124 0.3135 0.2984 0.2396 0.2396 0.2464 0.2507 0.2507 0.2631
0.2724 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399742.25651764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02500622
PAW double counting = 61479.51140436 -59855.98532699
entropy T*S EENTRO = -0.00198791
eigenvalues EBANDS = -2605.96414059
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14736526 eV
energy without entropy = -402.14537735 energy(sigma->0) = -402.14670262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2843
total energy-change (2. order) :-0.1587575E-04 (-0.4541450E-07)
number of electron 666.0000012 magnetization 1.1226663
augmentation part 199.4856595 magnetization 0.2022207
Broyden mixing:
rms(total) = 0.50255E-04 rms(broyden)= 0.39196E-04
rms(prec ) = 0.43217E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
11.6077 8.9575 4.8223 4.0683 2.4141 2.0118 1.7386 1.4608 1.3439 1.3439
1.1763 0.9096 0.9096 0.9238 0.7840 0.7439 0.6684 0.6535 0.6062 0.5078
0.5078 0.4238 0.4052 0.4052 0.1648 0.1681 0.1712 0.1852 0.1852 0.3770
0.3701 0.3417 0.2219 0.3145 0.3125 0.2984 0.2403 0.2403 0.2484 0.2484
0.2632 0.2729 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399742.24063704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02496076
PAW double counting = 61479.52146946 -59855.99539852
entropy T*S EENTRO = -0.00198918
eigenvalues EBANDS = -2605.97998391
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14738113 eV
energy without entropy = -402.14539195 energy(sigma->0) = -402.14671807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4147929E-05 (-0.8368015E-08)
number of electron 666.0000012 magnetization 1.1226663
augmentation part 199.4856595 magnetization 0.2022207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 350426.24503369
-Hartree energ DENC = -399742.23653567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.02494671
PAW double counting = 61479.52386982 -59855.99777655
entropy T*S EENTRO = -0.00198880
eigenvalues EBANDS = -2605.98409809
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14738528 eV
energy without entropy = -402.14539648 energy(sigma->0) = -402.14672235
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0870 2 -74.0963 3 -74.1004 4 -74.0971 5 -74.0684
6 -74.0843 7 -74.0881 8 -74.0483 9 -74.1003 10 -74.0837
11 -74.1006 12 -74.0903 13 -74.1005 14 -74.0913 15 -74.0863
16 -74.0682 17 -74.6164 18 -74.5637 19 -74.6184 20 -74.6140
21 -74.6143 22 -74.6158 23 -74.5442 24 -74.6154 25 -74.6221
26 -74.6173 27 -74.5630 28 -74.6156 29 -74.6147 30 -74.6283
31 -74.6174 32 -74.6131 33 -74.6115 34 -74.6089 35 -74.5998
36 -74.6099 37 -74.6121 38 -74.6098 39 -74.6126 40 -74.6141
41 -74.5686 42 -74.6081 43 -74.5654 44 -74.6142 45 -74.5680
46 -74.6106 47 -74.6061 48 -74.6103 49 -74.1147 50 -74.1024
51 -74.1040 52 -74.0951 53 -74.1037 54 -74.1059 55 -74.0948
56 -74.1081 57 -74.1009 58 -74.1041 59 -74.1009 60 -74.1405
61 -74.1119 62 -74.4847 63 -74.1114 64 -74.1066 65 -40.5226
66 -37.2801 67 -77.2401 68 -76.1580 69 -76.1161 70 -95.2621
E-fermi : -0.4428 XC(G=0): -5.0819 alpha+bet : -5.3417
Fermi energy: -0.4428357572
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7919 1.00000
2 -21.1976 1.00000
3 -20.8252 1.00000
4 -11.5654 1.00000
5 -10.0323 1.00000
6 -8.6847 1.00000
7 -8.5068 1.00000
8 -8.2088 1.00000
9 -8.1960 1.00000
10 -8.1929 1.00000
11 -8.1925 1.00000
12 -8.1838 1.00000
13 -8.1809 1.00000
14 -7.5711 1.00000
15 -7.5120 1.00000
16 -7.2831 1.00000
17 -7.2646 1.00000
18 -7.2596 1.00000
19 -7.1864 1.00000
20 -7.1254 1.00000
21 -7.1175 1.00000
22 -7.1155 1.00000
23 -7.1098 1.00000
24 -7.1058 1.00000
25 -7.1042 1.00000
26 -7.1027 1.00000
27 -7.0999 1.00000
28 -7.0340 1.00000
29 -6.9063 1.00000
30 -6.6741 1.00000
31 -6.6580 1.00000
32 -6.6535 1.00000
33 -6.4186 1.00000
34 -6.3608 1.00000
35 -6.3595 1.00000
36 -6.3588 1.00000
37 -6.3561 1.00000
38 -6.3520 1.00000
39 -6.3516 1.00000
40 -6.3500 1.00000
41 -6.3471 1.00000
42 -6.3457 1.00000
43 -6.3441 1.00000
44 -6.3402 1.00000
45 -6.3384 1.00000
46 -6.3306 1.00000
47 -6.3285 1.00000
48 -6.2914 1.00000
49 -6.2590 1.00000
50 -6.2524 1.00000
51 -6.2342 1.00000
52 -6.1941 1.00000
53 -6.1867 1.00000
54 -6.1864 1.00000
55 -6.1835 1.00000
56 -6.1769 1.00000
57 -6.0676 1.00000
58 -6.0132 1.00000
59 -6.0037 1.00000
60 -5.9966 1.00000
61 -5.9923 1.00000
62 -5.9896 1.00000
63 -5.9493 1.00000
64 -5.8941 1.00000
65 -5.8720 1.00000
66 -5.8708 1.00000
67 -5.8654 1.00000
68 -5.8600 1.00000
69 -5.8531 1.00000
70 -5.6882 1.00000
71 -5.5268 1.00000
72 -5.5221 1.00000
73 -5.5192 1.00000
74 -5.5149 1.00000
75 -5.5114 1.00000
76 -5.4912 1.00000
77 -5.4305 1.00000
78 -5.4271 1.00000
79 -5.4158 1.00000
80 -5.3662 1.00000
81 -5.3632 1.00000
82 -5.3609 1.00000
83 -5.3570 1.00000
84 -5.3544 1.00000
85 -5.3243 1.00000
86 -5.3209 1.00000
87 -5.3181 1.00000
88 -5.3172 1.00000
89 -5.3098 1.00000
90 -5.3086 1.00000
91 -5.1727 1.00000
92 -4.9224 1.00000
93 -4.9188 1.00000
94 -4.9173 1.00000
95 -4.9082 1.00000
96 -4.9046 1.00000
97 -4.8809 1.00000
98 -4.8613 1.00000
99 -4.8596 1.00000
100 -4.8575 1.00000
101 -4.8512 1.00000
102 -4.8487 1.00000
103 -4.8480 1.00000
104 -4.8442 1.00000
105 -4.8427 1.00000
106 -4.8378 1.00000
107 -4.8352 1.00000
108 -4.8324 1.00000
109 -4.7931 1.00000
110 -4.7228 1.00000
111 -4.7192 1.00000
112 -4.7128 1.00000
113 -4.7114 1.00000
114 -4.7053 1.00000
115 -4.6340 1.00000
116 -4.4481 1.00000
117 -4.4411 1.00000
118 -4.4286 1.00000
119 -4.4279 1.00000
120 -4.4233 1.00000
121 -4.4219 1.00000
122 -4.4207 1.00000
123 -4.4142 1.00000
124 -4.3949 1.00000
125 -4.3529 1.00000
126 -4.3386 1.00000
127 -4.3318 1.00000
128 -4.3128 1.00000
129 -4.2820 1.00000
130 -4.2771 1.00000
131 -4.2699 1.00000
132 -4.2687 1.00000
133 -4.2601 1.00000
134 -4.2576 1.00000
135 -4.1969 1.00000
136 -4.1265 1.00000
137 -4.1251 1.00000
138 -4.1249 1.00000
139 -4.1214 1.00000
140 -4.1200 1.00000
141 -4.1141 1.00000
142 -4.0985 1.00000
143 -4.0976 1.00000
144 -4.0259 1.00000
145 -3.9868 1.00000
146 -3.9844 1.00000
147 -3.9006 1.00000
148 -3.8958 1.00000
149 -3.8914 1.00000
150 -3.8897 1.00000
151 -3.8812 1.00000
152 -3.8234 1.00000
153 -3.7943 1.00000
154 -3.7823 1.00000
155 -3.7700 1.00000
156 -3.6745 1.00000
157 -3.6431 1.00000
158 -3.6369 1.00000
159 -3.6351 1.00000
160 -3.6311 1.00000
161 -3.6280 1.00000
162 -3.5771 1.00000
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165 -3.5378 1.00000
166 -3.5342 1.00000
167 -3.5247 1.00000
168 -3.5179 1.00000
169 -3.5140 1.00000
170 -3.5054 1.00000
171 -3.4912 1.00000
172 -3.4696 1.00000
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176 -3.4466 1.00000
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180 -3.4345 1.00000
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187 -3.4135 1.00000
188 -3.4097 1.00000
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190 -3.3993 1.00000
191 -3.3956 1.00000
192 -3.3173 1.00000
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194 -3.3022 1.00000
195 -3.2960 1.00000
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198 -3.2606 1.00000
199 -3.2413 1.00000
200 -3.2382 1.00000
201 -3.2361 1.00000
202 -3.2324 1.00000
203 -3.2293 1.00000
204 -3.1805 1.00000
205 -3.1456 1.00000
206 -3.1442 1.00000
207 -3.1403 1.00000
208 -3.1310 1.00000
209 -3.1254 1.00000
210 -3.1104 1.00000
211 -3.1088 1.00000
212 -3.1065 1.00000
213 -2.9335 1.00000
214 -2.8869 1.00000
215 -2.7313 1.00000
216 -2.7296 1.00000
217 -2.7280 1.00000
218 -2.7265 1.00000
219 -2.7213 1.00000
220 -2.7069 1.00000
221 -2.6794 1.00000
222 -2.6782 1.00000
223 -2.6680 1.00000
224 -2.6673 1.00000
225 -2.6598 1.00000
226 -2.6414 1.00000
227 -2.6162 1.00000
228 -2.6051 1.00000
229 -2.6028 1.00000
230 -2.5549 1.00000
231 -2.5427 1.00000
232 -2.5032 1.00000
233 -2.4689 1.00000
234 -2.4604 1.00000
235 -2.4598 1.00000
236 -2.4562 1.00000
237 -2.4526 1.00000
238 -2.4505 1.00000
239 -2.3921 1.00000
240 -2.3890 1.00000
241 -2.3786 1.00000
242 -2.3689 1.00000
243 -2.3655 1.00000
244 -2.1782 1.00000
245 -2.0880 1.00000
246 -2.0869 1.00000
247 -2.0794 1.00000
248 -2.0707 1.00000
249 -2.0673 1.00000
250 -2.0644 1.00000
251 -2.0503 1.00000
252 -2.0303 1.00000
253 -2.0160 1.00000
254 -1.9996 1.00000
255 -1.9890 1.00000
256 -1.9860 1.00000
257 -1.9853 1.00000
258 -1.9815 1.00000
259 -1.9598 1.00000
260 -1.9574 1.00000
261 -1.9560 1.00000
262 -1.9508 1.00000
263 -1.9461 1.00000
264 -1.9450 1.00000
265 -1.8009 1.00000
266 -1.7949 1.00000
267 -1.7816 1.00000
268 -1.7693 1.00000
269 -1.7686 1.00000
270 -1.7646 1.00000
271 -1.7553 1.00000
272 -1.7215 1.00000
273 -1.7184 1.00000
274 -1.7108 1.00000
275 -1.7074 1.00000
276 -1.6895 1.00000
277 -1.6708 1.00000
278 -1.6667 1.00000
279 -1.6656 1.00000
280 -1.6535 1.00000
281 -1.6484 1.00000
282 -1.6318 1.00000
283 -1.6196 1.00000
284 -1.5227 1.00000
285 -1.5197 1.00000
286 -1.4985 1.00000
287 -1.4938 1.00000
288 -1.4894 1.00000
289 -1.4863 1.00000
290 -1.4089 1.00000
291 -1.4005 1.00000
292 -1.3851 1.00000
293 -1.3371 1.00000
294 -1.3155 1.00000
295 -1.2092 1.00000
296 -1.2007 1.00000
297 -1.0777 1.00000
298 -1.0152 1.00000
299 -0.9878 1.00000
300 -0.9812 1.00000
301 -0.9748 1.00000
302 -0.9730 1.00000
303 -0.9712 1.00000
304 -0.9195 1.00000
305 -0.9168 1.00000
306 -0.8204 1.00000
307 -0.7872 1.00000
308 -0.7830 1.00000
309 -0.7749 1.00000
310 -0.7703 1.00000
311 -0.7653 1.00000
312 -0.6815 1.00000
313 -0.6652 1.00000
314 -0.6555 1.00000
315 -0.5867 1.00018
316 -0.5843 1.00024
317 -0.5728 1.00074
318 -0.5004 1.03452
319 -0.4799 0.97361
320 -0.4659 0.84782
321 -0.4306 0.29910
322 -0.4209 0.16550
323 -0.4115 0.06794
324 -0.4060 0.02796
325 -0.4042 0.01729
326 -0.4021 0.00635
327 -0.3964 -0.01596
328 -0.3949 -0.02036
329 -0.3923 -0.02624
330 -0.3886 -0.03188
331 -0.3824 -0.03542
332 -0.3399 -0.00660
333 -0.3357 -0.00491
334 -0.3298 -0.00316
335 -0.3072 -0.00043
336 -0.1830 -0.00000
337 -0.1706 -0.00000
338 -0.1696 -0.00000
339 -0.1661 -0.00000
340 -0.1638 -0.00000
341 -0.1631 -0.00000
342 -0.1594 -0.00000
343 -0.1575 -0.00000
344 -0.1493 -0.00000
345 -0.1485 -0.00000
346 -0.1409 -0.00000
347 -0.1372 -0.00000
348 -0.1339 -0.00000
349 -0.1308 -0.00000
350 0.1062 -0.00000
351 0.1271 -0.00000
352 0.1295 -0.00000
353 0.1416 -0.00000
354 0.1705 -0.00000
355 0.1723 -0.00000
356 0.1726 -0.00000
357 0.4583 -0.00000
358 0.5102 -0.00000
359 0.5182 -0.00000
360 1.3900 0.00000
361 1.6232 0.00000
362 1.6250 0.00000
363 1.6283 0.00000
364 1.6301 0.00000
365 1.6315 0.00000
366 1.6319 0.00000
367 1.8961 0.00000
368 1.9293 0.00000
369 1.9375 0.00000
370 1.9424 0.00000
371 1.9498 0.00000
372 1.9646 0.00000
373 1.9713 0.00000
374 1.9744 0.00000
375 2.1433 0.00000
376 2.1554 0.00000
377 2.1573 0.00000
378 2.1584 0.00000
379 2.1626 0.00000
380 2.1694 0.00000
381 2.2730 0.00000
382 2.2854 0.00000
383 2.3070 0.00000
384 2.6135 0.00000
385 2.6330 0.00000
386 2.6433 0.00000
387 2.9325 0.00000
388 3.2599 0.00000
389 3.2733 0.00000
390 3.2747 0.00000
391 3.2883 0.00000
392 3.2886 0.00000
393 3.6603 0.00000
394 4.1600 0.00000
395 4.2675 0.00000
396 4.2806 0.00000
397 4.2973 0.00000
398 4.3092 0.00000
399 4.7349 0.00000
400 4.9308 0.00000
401 4.9399 0.00000
402 5.0990 0.00000
403 5.1106 0.00000
404 5.1349 0.00000
405 5.1430 0.00000
406 5.1609 0.00000
407 5.2267 0.00000
408 5.4188 0.00000
409 5.5664 0.00000
410 5.5872 0.00000
411 5.6463 0.00000
412 5.6805 0.00000
413 5.6968 0.00000
414 5.7303 0.00000
415 5.8337 0.00000
416 5.9967 0.00000
417 6.0203 0.00000
418 6.0805 0.00000
419 6.0938 0.00000
420 6.1741 0.00000
421 6.2408 0.00000
422 6.3281 0.00000
423 6.3408 0.00000
424 6.3524 0.00000
425 6.4177 0.00000
426 6.4799 0.00000
427 6.6360 0.00000
428 6.8420 0.00000
429 6.8546 0.00000
430 6.8593 0.00000
431 6.8735 0.00000
432 6.9110 0.00000
433 6.9367 0.00000
434 6.9505 0.00000
435 7.0146 0.00000
436 7.0408 0.00000
437 7.1114 0.00000
438 7.2134 0.00000
439 7.2469 0.00000
440 7.3315 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.7919 1.00000
2 -21.1975 1.00000
3 -20.8251 1.00000
4 -11.5652 1.00000
5 -9.7887 1.00000
6 -9.1093 1.00000
7 -8.5237 1.00000
8 -8.5052 1.00000
9 -8.4866 1.00000
10 -8.4328 1.00000
11 -7.8060 1.00000
12 -7.6146 1.00000
13 -7.6048 1.00000
14 -7.4797 1.00000
15 -7.3379 1.00000
16 -7.2962 1.00000
17 -7.2806 1.00000
18 -7.2679 1.00000
19 -7.2659 1.00000
20 -7.0961 1.00000
21 -7.0931 1.00000
22 -7.0434 1.00000
23 -7.0349 1.00000
24 -6.9495 1.00000
25 -6.9319 1.00000
26 -6.9225 1.00000
27 -6.8958 1.00000
28 -6.8680 1.00000
29 -6.8630 1.00000
30 -6.7801 1.00000
31 -6.7643 1.00000
32 -6.7323 1.00000
33 -6.6577 1.00000
34 -6.6511 1.00000
35 -6.6419 1.00000
36 -6.5578 1.00000
37 -6.5408 1.00000
38 -6.5297 1.00000
39 -6.5127 1.00000
40 -6.5000 1.00000
41 -6.4248 1.00000
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44 -6.3493 1.00000
45 -6.2999 1.00000
46 -6.2913 1.00000
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48 -6.2210 1.00000
49 -6.2179 1.00000
50 -6.1932 1.00000
51 -6.1832 1.00000
52 -6.1762 1.00000
53 -6.1683 1.00000
54 -6.1488 1.00000
55 -6.1412 1.00000
56 -6.1319 1.00000
57 -6.1240 1.00000
58 -6.1227 1.00000
59 -6.1181 1.00000
60 -6.1091 1.00000
61 -6.0544 1.00000
62 -6.0434 1.00000
63 -5.9999 1.00000
64 -5.9604 1.00000
65 -5.9537 1.00000
66 -5.9107 1.00000
67 -5.8869 1.00000
68 -5.8608 1.00000
69 -5.8170 1.00000
70 -5.7867 1.00000
71 -5.7816 1.00000
72 -5.7760 1.00000
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81 -5.3875 1.00000
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84 -5.3135 1.00000
85 -5.2585 1.00000
86 -5.2501 1.00000
87 -5.2339 1.00000
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92 -5.1329 1.00000
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95 -5.0469 1.00000
96 -5.0054 1.00000
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99 -4.9546 1.00000
100 -4.9339 1.00000
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102 -4.9066 1.00000
103 -4.8863 1.00000
104 -4.8571 1.00000
105 -4.8067 1.00000
106 -4.7976 1.00000
107 -4.7703 1.00000
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109 -4.7420 1.00000
110 -4.7299 1.00000
111 -4.6841 1.00000
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113 -4.6336 1.00000
114 -4.5513 1.00000
115 -4.5456 1.00000
116 -4.5393 1.00000
117 -4.5115 1.00000
118 -4.5030 1.00000
119 -4.4477 1.00000
120 -4.4328 1.00000
121 -4.3690 1.00000
122 -4.3539 1.00000
123 -4.3498 1.00000
124 -4.3470 1.00000
125 -4.3123 1.00000
126 -4.3002 1.00000
127 -4.2627 1.00000
128 -4.2553 1.00000
129 -4.2434 1.00000
130 -4.2364 1.00000
131 -4.2342 1.00000
132 -4.2043 1.00000
133 -4.1894 1.00000
134 -4.1718 1.00000
135 -4.1635 1.00000
136 -4.1368 1.00000
137 -4.1294 1.00000
138 -4.1100 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ 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) -37.41753
E6 (eV) : -19.7400
E8 (eV) : -17.6776
% E8 : 47.24
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1331.54899 1331.54899 1331.54899
Ewald 385629.13661385809.02426************ 229.80592 247.64169 -231.79909
Hartree395680.14268395760.83801************ 131.22184 119.71024 -163.58312
E(xc) -2954.60025 -2954.36959 -2973.62317 0.38575 0.57481 -0.30289
Local ************************800659.02093 -348.09489 -346.91233 390.27894
n-local 334.98350 336.69912 273.62621 0.38982 1.45991 1.44449
augment 3330.41251 3331.92211 3442.11461 0.11256 -0.98854 -0.00854
Kinetic 9723.95490 9704.75255 10001.47240 -13.73971 -21.38874 3.78949
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.36912 -39.37288 -26.36266 -0.00217 0.01253 0.01078
-------------------------------------------------------------------------------------
Total -67.72508 -67.56753 -3.09449 0.07912 0.10957 -0.16994
in kB -35.08546 -35.00384 -1.60312 0.04099 0.05676 -0.08804
external pressure = -23.90 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
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5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.186E+00 0.237E+01 -.819E+03 -.179E+00 -.239E+01 0.818E+03 -.586E-02 0.133E-01 0.396E+00 0.824E-04 0.641E-04 -.409E-03
-.857E+01 -.916E+01 -.805E+03 0.830E+01 0.935E+01 0.805E+03 0.278E+00 -.191E+00 0.247E+00 0.108E-03 -.250E-05 -.503E-03
-.221E+01 0.744E+01 -.787E+03 0.219E+01 -.741E+01 0.786E+03 0.122E-01 -.379E-01 0.391E+00 -.466E-04 -.170E-03 -.410E-03
0.625E+01 -.102E+02 -.808E+03 -.596E+01 0.104E+02 0.808E+03 -.292E+00 -.197E+00 0.202E+00 -.174E-03 0.318E-04 -.442E-03
-.133E+02 0.537E+01 -.792E+03 0.133E+02 -.529E+01 0.792E+03 0.128E-01 -.779E-01 0.465E+00 0.133E-04 0.257E-04 -.296E-03
-.311E+00 -.127E+02 -.838E+03 0.300E+00 0.120E+02 0.838E+03 0.115E-01 0.663E+00 -.217E+00 -.516E-04 -.239E-04 -.353E-03
-.242E+01 0.661E+00 -.812E+03 0.250E+01 -.735E+00 0.812E+03 -.726E-01 0.723E-01 0.460E+00 -.124E-03 -.222E-04 -.142E-03
0.361E+01 -.561E+01 -.819E+03 -.358E+01 0.561E+01 0.818E+03 -.276E-01 0.769E-02 0.389E+00 -.220E-03 -.223E-04 -.392E-03
-.492E+01 0.100E+02 -.810E+03 0.493E+01 -.100E+02 0.810E+03 -.150E-02 -.119E-01 0.392E+00 -.129E-03 -.169E-03 -.356E-03
0.493E+02 0.737E+01 -.252E+04 -.497E+02 -.770E+01 0.252E+04 0.379E+00 0.328E+00 0.119E+01 -.245E-03 -.148E-03 -.868E-04
0.360E+02 0.365E+02 -.262E+04 -.360E+02 -.365E+02 0.262E+04 -.495E-01 0.155E-01 0.111E+01 -.905E-04 0.787E-04 -.130E-03
0.457E+02 -.433E+00 -.263E+04 -.457E+02 0.410E+00 0.263E+04 0.255E-01 0.209E-01 0.110E+01 -.786E-04 -.112E-03 -.122E-03
-.975E+01 0.687E+02 -.260E+04 0.977E+01 -.686E+02 0.260E+04 -.879E-02 -.657E-01 0.655E+00 -.838E-04 -.122E-03 -.193E-03
0.447E+02 -.367E+02 -.262E+04 -.448E+02 0.366E+02 0.262E+04 0.166E+00 0.369E-01 0.121E+01 -.162E-03 -.122E-04 -.169E-03
0.172E+01 0.108E+02 -.266E+04 -.169E+01 -.108E+02 0.266E+04 -.243E-01 0.584E-02 0.107E+01 -.138E-04 -.904E-05 -.290E-03
0.609E+01 -.656E+01 -.266E+04 -.608E+01 0.659E+01 0.266E+04 -.927E-02 -.273E-01 0.106E+01 0.882E-04 -.936E-04 -.245E-03
-.302E+01 0.195E+02 -.266E+04 0.301E+01 -.195E+02 0.266E+04 0.922E-02 -.867E-03 0.107E+01 0.576E-04 0.116E-03 -.263E-03
0.828E+01 0.356E+01 -.266E+04 -.828E+01 -.358E+01 0.266E+04 -.204E-02 0.142E-01 0.107E+01 0.866E-04 0.149E-03 -.413E-04
-.286E+02 0.177E+01 -.265E+04 0.287E+02 -.180E+01 0.265E+04 -.589E-01 0.242E-01 0.106E+01 0.211E-03 -.927E-04 -.132E-03
-.342E+02 0.258E+02 -.264E+04 0.341E+02 -.259E+02 0.264E+04 0.343E-01 0.365E-01 0.101E+01 0.875E-04 -.182E-04 -.133E-03
-.667E+02 0.108E+02 -.253E+04 0.671E+02 -.112E+02 0.253E+04 -.405E+00 0.400E+00 0.128E+01 0.113E-03 -.111E-03 -.110E-03
-.716E+01 -.203E+02 -.265E+04 0.712E+01 0.204E+02 0.265E+04 0.452E-01 -.933E-01 0.118E+01 0.269E-05 0.208E-03 -.636E-04
-.529E+01 -.822E+02 -.258E+04 0.542E+01 0.810E+02 0.258E+04 -.127E+00 0.125E+01 -.592E+01 -.639E-04 0.871E-04 -.557E-04
0.854E+01 -.286E+02 -.266E+04 -.850E+01 0.287E+02 0.265E+04 -.445E-01 -.842E-01 0.117E+01 -.465E-04 0.913E-04 -.909E-04
-.440E+02 -.267E+02 -.263E+04 0.442E+02 0.267E+02 0.263E+04 -.221E+00 0.960E-02 0.124E+01 0.138E-03 -.106E-04 -.162E-03
-.141E+00 0.709E+02 -.246E+03 -.136E+01 -.766E+02 0.241E+03 0.152E+01 0.570E+01 0.485E+01 -.655E-05 0.318E-05 0.138E-04
-.313E+01 -.130E+02 -.338E+03 0.324E+01 0.122E+02 0.341E+03 -.111E+00 0.902E+00 -.306E+01 -.612E-05 0.291E-05 0.154E-04
-.203E+03 -.185E+02 -.164E+04 0.231E+03 0.484E+02 0.164E+04 -.280E+02 -.300E+02 0.393E+01 -.712E-04 0.159E-05 0.186E-03
0.255E+03 0.203E+03 -.158E+04 -.294E+03 -.233E+03 0.157E+04 0.395E+02 0.296E+02 0.994E+01 -.744E-05 0.620E-04 0.324E-03
0.291E+02 -.288E+03 -.160E+04 -.334E+02 0.337E+03 0.161E+04 0.422E+01 -.483E+02 -.178E+02 -.855E-05 -.562E-04 0.469E-03
-.970E+02 0.981E+02 -.168E+04 0.958E+02 -.101E+03 0.169E+04 0.124E+01 0.312E+01 -.101E+02 0.472E-05 0.140E-04 0.399E-03
-----------------------------------------------------------------------------------------------
-.182E+02 0.372E+02 0.191E+02 0.568E-13 0.711E-13 -.159E-11 0.182E+02 -.372E+02 -.191E+02 -.102E-03 0.345E-04 -.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04597 6.35573 0.09840 0.001054 -0.000876 -0.001963
9.66073 8.75298 0.10142 0.000411 0.000380 -0.004233
8.27584 6.35432 0.12080 0.000212 -0.000098 -0.005342
6.89142 8.75282 0.10315 -0.000147 0.000426 -0.004586
12.43740 3.95075 0.07640 0.001063 -0.000221 -0.004575
11.05039 1.55304 0.09132 0.000009 0.000726 0.000319
9.65965 3.95357 0.09664 0.000881 0.000392 -0.000440
2.73266 1.55881 0.06742 0.000072 0.000189 -0.001402
15.20540 8.75317 0.09942 0.000207 0.000679 0.000605
13.81972 6.35167 0.09386 0.000359 -0.000135 -0.001381
12.43424 8.75322 0.09856 0.000125 0.000631 0.000715
5.50628 6.35545 0.10148 -0.000566 -0.000772 -0.002576
8.27612 1.55111 0.09865 0.000322 0.001186 0.001966
6.89225 3.95362 0.09838 -0.000343 0.000499 -0.000873
5.50214 1.55345 0.09133 0.000314 0.000454 0.000289
4.11483 3.95088 0.07690 -0.000721 0.000036 -0.005042
12.43465 7.14529 2.39107 -0.001567 -0.001975 -0.001395
11.05424 4.74395 2.37541 -0.002534 0.000646 -0.000715
9.66113 7.14985 2.41692 -0.002071 -0.004222 0.000232
13.82194 4.74219 2.38250 0.000552 -0.000924 -0.000603
11.05033 9.54545 2.39063 -0.001899 -0.001544 -0.001690
4.11832 2.34350 2.37961 -0.000124 -0.001095 0.000633
8.27838 9.55358 2.38320 0.000240 -0.005702 0.000264
12.43882 2.34316 2.37969 -0.000009 -0.000678 0.001103
8.27742 4.74574 2.41089 0.000447 0.001462 0.002388
6.89495 7.14858 2.42030 0.003029 -0.003645 -0.000375
5.50179 4.74356 2.37923 0.003066 0.000427 -0.001208
15.20861 7.14516 2.39303 0.002206 -0.001858 -0.001985
9.66457 2.34471 2.38862 -0.001084 0.000197 0.002286
13.82157 9.54544 2.39816 0.000246 0.000102 0.002295
6.89145 2.34463 2.39013 0.001569 -0.000073 0.002199
16.59299 9.54493 2.39227 0.002747 -0.001716 -0.002259
5.50677 3.13878 4.63981 0.003947 0.000494 0.000168
4.12470 5.53420 4.64322 0.002558 -0.001440 -0.001838
2.73844 3.13198 4.63928 -0.000283 0.000060 0.001253
12.43727 5.53428 4.63995 -0.002000 -0.001099 -0.001093
6.89282 0.73888 4.65119 -0.001000 -0.000373 0.001765
11.05500 7.93984 4.65457 0.001466 -0.001666 -0.004542
4.11975 0.73055 4.64344 -0.001524 -0.002331 -0.000837
13.82396 7.93686 4.65069 0.000554 -0.005173 0.001297
9.66392 5.53894 4.66386 -0.001150 -0.002755 0.005510
8.27930 3.13333 4.65154 0.000472 -0.002384 0.003057
6.89745 5.53722 4.67169 0.001967 -0.003103 0.003811
11.05532 3.13816 4.63544 -0.002856 0.000489 0.000772
8.28006 7.91925 4.69305 0.000584 -0.000454 -0.011744
1.35529 0.72970 4.64362 0.001775 -0.001920 -0.001262
5.50576 7.93855 4.65798 -0.000496 -0.001187 -0.005067
9.66752 0.73876 4.65110 0.001943 -0.000298 0.001615
6.88250 3.91729 6.94487 0.005227 0.002081 0.004724
5.51105 1.52587 6.94535 -0.000249 -0.003944 -0.001101
4.12208 3.92535 6.94289 0.001474 -0.001484 -0.000178
8.28299 1.52683 6.95803 0.000465 0.000712 0.002641
5.50406 6.32510 6.94778 0.001369 -0.003573 -0.000945
15.21284 8.73026 6.94994 0.003961 -0.003103 -0.002541
13.82712 6.33070 6.94244 0.000738 -0.002358 -0.002576
12.44043 8.73101 6.94839 -0.002801 -0.002925 -0.001952
2.73992 1.52686 6.94376 0.000618 -0.001404 -0.003970
12.44677 3.92552 6.93833 -0.000754 -0.000800 0.000468
11.05616 1.52465 6.94259 0.001007 -0.003442 -0.001235
9.68629 3.91832 6.92873 -0.005806 0.004374 0.004862
9.66748 8.73024 6.95129 0.004368 0.001545 -0.002482
8.28416 6.31565 7.05266 -0.000828 0.005049 -0.010787
6.89891 8.72954 6.95367 -0.004041 0.002164 -0.003276
11.06461 6.32658 6.94045 -0.002692 -0.003475 -0.000474
8.47045 3.30536 9.28796 0.020319 0.008409 0.005316
8.33054 5.88685 8.54516 -0.006426 0.148452 0.111820
8.68951 4.05950 9.89890 0.006384 -0.093655 0.034060
6.56321 3.13277 10.89775 -0.009132 0.042898 -0.083472
7.57548 5.33764 11.69654 -0.020211 -0.036998 -0.050425
7.71288 3.96674 11.23499 -0.007014 -0.018277 0.036000
-----------------------------------------------------------------------------------
total drift: -0.000618 -0.000387 0.000278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -439.5649187576 eV
energy without entropy= -439.5629299626 energy(sigma->0) = -439.56425583
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.3 %
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 7.204 7.791
2 0.375 0.214 7.203 7.791
3 0.377 0.215 7.201 7.792
4 0.375 0.214 7.203 7.791
5 0.374 0.213 7.205 7.791
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.203 7.791
8 0.373 0.212 7.207 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.204 7.792
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.203 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.213 7.204 7.792
16 0.374 0.213 7.205 7.791
17 0.365 0.273 7.197 7.835
18 0.364 0.271 7.203 7.837
19 0.365 0.272 7.196 7.833
20 0.365 0.273 7.196 7.835
21 0.365 0.273 7.197 7.836
22 0.365 0.273 7.196 7.834
23 0.364 0.270 7.205 7.839
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.195 7.833
26 0.365 0.272 7.196 7.833
27 0.364 0.271 7.203 7.837
28 0.365 0.273 7.197 7.835
29 0.365 0.273 7.197 7.835
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.197 7.835
32 0.365 0.273 7.197 7.836
33 0.365 0.273 7.197 7.835
34 0.365 0.272 7.197 7.835
35 0.365 0.272 7.198 7.836
36 0.365 0.273 7.197 7.835
37 0.365 0.273 7.198 7.835
38 0.366 0.274 7.198 7.837
39 0.365 0.272 7.197 7.834
40 0.365 0.273 7.197 7.835
41 0.366 0.271 7.203 7.840
42 0.366 0.273 7.198 7.836
43 0.366 0.271 7.203 7.839
44 0.365 0.273 7.197 7.836
45 0.368 0.271 7.204 7.842
46 0.365 0.272 7.197 7.834
47 0.365 0.273 7.198 7.837
48 0.365 0.272 7.198 7.835
49 0.372 0.215 7.209 7.797
50 0.375 0.214 7.202 7.791
51 0.375 0.214 7.202 7.791
52 0.376 0.215 7.205 7.796
53 0.373 0.213 7.205 7.791
54 0.375 0.214 7.202 7.791
55 0.375 0.214 7.203 7.792
56 0.375 0.214 7.202 7.791
57 0.375 0.214 7.202 7.791
58 0.375 0.214 7.203 7.792
59 0.375 0.215 7.203 7.792
60 0.373 0.218 7.209 7.799
61 0.374 0.213 7.203 7.791
62 0.415 0.276 7.180 7.870
63 0.374 0.213 7.203 7.790
64 0.373 0.213 7.205 7.792
65 1.135 0.624 0.338 2.097
66 0.989 0.200 0.096 1.286
67 0.152 0.629 0.000 0.781
68 0.155 0.622 0.000 0.777
69 0.155 0.622 0.000 0.777
70 0.488 0.694 0.135 1.316
--------------------------------------------------
tot 26.79 19.01 461.40 507.20
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.003 0.003
2 0.000 0.000 0.003 0.003
3 0.000 0.000 0.003 0.003
4 0.000 0.000 0.003 0.003
5 0.000 0.000 0.003 0.003
6 0.000 0.000 0.004 0.004
7 0.000 0.000 0.003 0.003
8 -0.000 -0.000 -0.000 -0.000
9 0.000 0.000 0.002 0.003
10 0.000 0.000 0.003 0.003
11 0.000 0.000 0.002 0.002
12 0.000 0.000 0.003 0.003
13 0.000 0.000 0.002 0.002
14 0.000 0.000 0.003 0.003
15 0.000 0.000 0.003 0.003
16 0.000 0.000 0.002 0.003
17 0.000 -0.000 0.002 0.002
18 0.000 -0.000 0.002 0.002
19 0.000 0.000 0.001 0.002
20 0.000 -0.000 0.003 0.003
21 0.000 -0.000 0.003 0.003
22 -0.000 0.000 0.003 0.003
23 -0.000 -0.000 0.006 0.006
24 -0.000 0.000 0.003 0.003
25 0.000 -0.000 0.005 0.005
26 0.000 0.000 0.001 0.001
27 0.000 -0.000 0.002 0.002
28 0.000 -0.000 0.003 0.003
29 0.000 -0.000 0.004 0.004
30 0.000 -0.000 0.002 0.002
31 0.000 -0.000 0.004 0.004
32 -0.000 -0.000 0.005 0.005
33 -0.000 -0.000 0.005 0.005
34 0.000 -0.000 0.002 0.002
35 0.000 -0.000 0.009 0.009
36 0.000 -0.000 0.002 0.001
37 0.000 -0.000 0.004 0.004
38 0.000 -0.000 0.003 0.003
39 0.000 -0.000 0.007 0.007
40 0.000 -0.000 0.002 0.002
41 -0.000 0.000 0.001 0.001
42 -0.000 0.000 0.004 0.004
43 -0.000 0.000 0.001 0.001
44 -0.000 -0.000 0.004 0.004
45 0.000 -0.000 0.008 0.008
46 0.000 -0.000 0.008 0.008
47 0.000 -0.000 0.004 0.004
48 0.000 -0.000 0.005 0.005
49 0.000 -0.000 0.005 0.005
50 0.000 -0.000 0.004 0.004
51 0.000 -0.000 0.005 0.005
52 0.000 -0.000 0.005 0.005
53 0.000 -0.000 0.003 0.003
54 0.000 -0.000 0.002 0.002
55 0.000 -0.000 0.003 0.003
56 0.000 -0.000 0.001 0.001
57 0.000 -0.000 0.004 0.004
58 0.000 -0.000 0.005 0.005
59 0.000 -0.000 0.004 0.004
60 -0.000 -0.000 0.009 0.009
61 0.000 -0.000 0.002 0.002
62 0.001 -0.000 0.000 0.001
63 0.000 0.000 0.002 0.002
64 0.000 -0.000 0.002 0.002
65 -0.002 0.008 0.009 0.015
66 -0.000 0.001 0.000 0.001
67 0.001 0.023 0.000 0.024
68 0.001 0.037 0.000 0.038
69 0.001 0.038 0.000 0.038
70 0.023 0.046 0.011 0.080
--------------------------------------------------
tot 0.03 0.15 0.23 0.41
total amount of memory used by VASP MPI-rank0 105933. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14080. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 31680. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5568.072
User time (sec): 4469.893
System time (sec): 1098.179
Elapsed time (sec): 5572.125
Maximum memory used (kb): 209908.
Average memory used (kb): N/A
Minor page faults: 236085
Major page faults: 0
Voluntary context switches: 3029