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 05:22:49
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 0.004- 3 2.77 2 2.77 7 2.77 11 2.77 5 2.78 10 2.78 17 2.79 18 2.79
19 2.82
2 0.415 0.911 0.004- 4 2.77 3 2.77 1 2.77 15 2.77 11 2.77 8 2.78 23 2.79 21 2.79
19 2.82
3 0.415 0.662 0.005- 12 2.77 4 2.77 2 2.77 1 2.77 14 2.77 7 2.77 25 2.80 19 2.80
26 2.80
4 0.166 0.911 0.004- 2 2.77 3 2.77 12 2.77 6 2.77 9 2.77 8 2.78 23 2.79 32 2.79
26 2.82
5 0.916 0.412 0.003- 8 2.76 16 2.77 10 2.77 6 2.77 1 2.78 7 2.78 20 2.80 18 2.80
24 2.80
6 0.916 0.162 0.003- 8 2.77 5 2.77 4 2.77 13 2.78 9 2.78 7 2.78 24 2.79 29 2.80
32 2.81
7 0.665 0.412 0.004- 14 2.77 3 2.77 1 2.77 13 2.77 5 2.78 6 2.78 18 2.79 29 2.79
25 2.81
8 0.165 0.162 0.002- 16 2.76 5 2.76 6 2.77 15 2.77 2 2.78 4 2.78 24 2.81 22 2.81
23 2.83
9 0.916 0.911 0.004- 12 2.77 13 2.77 10 2.77 11 2.77 4 2.77 6 2.78 32 2.79 30 2.79
28 2.80
10 0.916 0.661 0.003- 16 2.77 5 2.77 9 2.77 11 2.77 12 2.78 1 2.78 17 2.80 20 2.80
28 2.80
11 0.666 0.911 0.004- 1 2.77 13 2.77 9 2.77 10 2.77 2 2.77 15 2.78 21 2.79 17 2.80
30 2.80
12 0.166 0.662 0.004- 3 2.77 4 2.77 14 2.77 9 2.77 10 2.78 16 2.78 28 2.79 27 2.79
26 2.83
13 0.666 0.162 0.004- 9 2.77 11 2.77 7 2.77 14 2.77 6 2.78 15 2.78 31 2.79 29 2.79
30 2.80
14 0.416 0.412 0.004- 7 2.77 3 2.77 12 2.77 13 2.77 15 2.78 16 2.78 27 2.79 31 2.79
25 2.82
15 0.415 0.162 0.003- 8 2.77 16 2.77 2 2.77 11 2.78 13 2.78 14 2.78 22 2.79 31 2.80
21 2.81
16 0.165 0.412 0.003- 8 2.76 5 2.77 10 2.77 15 2.77 12 2.78 14 2.78 20 2.80 22 2.80
27 2.81
17 0.749 0.744 0.082- 18 2.76 40 2.77 36 2.77 21 2.77 38 2.77 19 2.77 20 2.77 30 2.77
28 2.78 1 2.79 11 2.80 10 2.80
18 0.749 0.495 0.082- 36 2.76 17 2.76 44 2.77 25 2.77 29 2.77 20 2.77 19 2.78 24 2.78
41 2.79 7 2.79 1 2.79 5 2.80
19 0.499 0.745 0.084- 38 2.75 26 2.76 21 2.77 23 2.77 41 2.77 25 2.77 17 2.77 18 2.78
45 2.78 3 2.80 2 2.82 1 2.82
20 1.000 0.494 0.082- 36 2.76 22 2.77 34 2.77 24 2.77 27 2.77 28 2.77 35 2.77 18 2.77
17 2.77 16 2.80 5 2.80 10 2.80
21 0.499 0.994 0.082- 39 2.76 37 2.76 19 2.77 23 2.77 17 2.77 22 2.77 30 2.77 31 2.77
38 2.78 11 2.79 2 2.79 15 2.81
22 0.249 0.244 0.082- 35 2.76 24 2.76 33 2.76 23 2.76 20 2.77 21 2.77 31 2.77 27 2.78
39 2.79 15 2.79 16 2.80 8 2.81
23 0.249 0.995 0.082- 46 2.75 39 2.75 22 2.76 24 2.76 19 2.77 26 2.77 32 2.77 21 2.77
2 2.79 4 2.79 8 2.83 45 2.84
24 1.000 0.244 0.082- 44 2.76 22 2.76 35 2.76 23 2.76 20 2.77 32 2.77 29 2.77 18 2.78
46 2.79 6 2.79 5 2.80 8 2.81
25 0.499 0.495 0.084- 42 2.75 41 2.76 43 2.76 26 2.77 27 2.77 18 2.77 19 2.77 31 2.77
29 2.78 3 2.80 7 2.81 14 2.82
26 0.250 0.745 0.084- 47 2.75 19 2.76 32 2.77 23 2.77 43 2.77 25 2.77 45 2.77 28 2.77
27 2.78 3 2.80 4 2.82 12 2.83
27 0.249 0.495 0.082- 34 2.76 28 2.77 33 2.77 25 2.77 20 2.77 31 2.77 26 2.78 22 2.78
14 2.79 12 2.79 43 2.79 16 2.81
28 1.000 0.744 0.083- 40 2.76 27 2.77 34 2.77 32 2.77 20 2.77 26 2.77 30 2.77 47 2.78
17 2.78 12 2.79 9 2.80 10 2.80
29 0.750 0.245 0.082- 44 2.76 42 2.77 48 2.77 18 2.77 24 2.77 25 2.78 32 2.78 30 2.78
31 2.78 13 2.79 7 2.79 6 2.80
30 0.749 0.994 0.083- 37 2.76 48 2.76 40 2.76 32 2.77 21 2.77 17 2.77 28 2.77 31 2.78
29 2.78 9 2.79 11 2.80 13 2.80
31 0.499 0.245 0.082- 33 2.75 42 2.77 37 2.77 27 2.77 25 2.77 21 2.77 22 2.77 30 2.78
29 2.78 13 2.79 14 2.79 15 2.80
32 1.000 0.994 0.082- 48 2.76 46 2.76 26 2.77 23 2.77 28 2.77 24 2.77 30 2.77 29 2.78
4 2.79 47 2.79 9 2.79 6 2.81
33 0.333 0.326 0.160- 31 2.75 22 2.76 35 2.76 27 2.77 34 2.77 37 2.77 43 2.77 42 2.78
39 2.79 49 2.79 51 2.80 50 2.81
34 0.084 0.576 0.160- 27 2.76 43 2.77 33 2.77 28 2.77 20 2.77 47 2.77 40 2.77 36 2.77
35 2.78 55 2.79 51 2.81 53 2.81
35 0.084 0.326 0.160- 22 2.76 24 2.76 33 2.76 44 2.77 20 2.77 39 2.78 46 2.78 34 2.78
36 2.78 58 2.79 51 2.80 57 2.81
36 0.833 0.577 0.160- 20 2.76 18 2.76 44 2.77 17 2.77 41 2.77 38 2.77 40 2.77 34 2.77
35 2.78 55 2.80 64 2.80 58 2.81
37 0.583 0.077 0.160- 30 2.76 21 2.76 42 2.77 33 2.77 38 2.77 31 2.77 39 2.77 40 2.77
48 2.78 50 2.79 52 2.80 56 2.81
38 0.584 0.827 0.161- 19 2.75 39 2.76 40 2.77 37 2.77 36 2.77 41 2.77 17 2.77 45 2.78
21 2.78 56 2.78 64 2.81 61 2.81
39 0.334 0.075 0.160- 23 2.75 21 2.76 46 2.76 38 2.76 45 2.77 37 2.77 35 2.78 33 2.79
22 2.79 57 2.79 50 2.79 61 2.83
40 0.833 0.827 0.160- 28 2.76 30 2.76 17 2.77 47 2.77 38 2.77 36 2.77 48 2.77 34 2.77
37 2.77 56 2.80 54 2.80 55 2.80
41 0.584 0.577 0.161- 45 2.75 25 2.76 19 2.77 36 2.77 38 2.77 44 2.78 43 2.78 42 2.78
18 2.79 60 2.79 64 2.79 62 2.84
42 0.584 0.326 0.160- 25 2.75 29 2.77 37 2.77 31 2.77 48 2.77 43 2.78 33 2.78 41 2.78
44 2.78 60 2.79 49 2.80 52 2.81
43 0.333 0.576 0.161- 45 2.76 25 2.76 34 2.77 26 2.77 47 2.77 33 2.77 42 2.78 41 2.78
49 2.79 53 2.79 27 2.79 62 2.84
44 0.834 0.327 0.160- 29 2.76 24 2.76 35 2.77 18 2.77 36 2.77 48 2.77 41 2.78 60 2.78
42 2.78 46 2.79 58 2.80 59 2.81
45 0.335 0.824 0.162- 41 2.75 43 2.76 46 2.77 26 2.77 63 2.77 61 2.77 47 2.77 39 2.77
38 2.78 19 2.78 62 2.82 23 2.84
46 0.085 0.075 0.160- 23 2.75 39 2.76 32 2.76 47 2.76 45 2.77 48 2.77 35 2.78 24 2.79
44 2.79 59 2.79 57 2.80 63 2.83
47 0.083 0.826 0.161- 26 2.75 46 2.76 40 2.77 34 2.77 48 2.77 43 2.77 45 2.77 28 2.78
54 2.78 32 2.79 63 2.81 53 2.81
48 0.834 0.077 0.160- 32 2.76 30 2.76 42 2.77 29 2.77 47 2.77 44 2.77 40 2.77 46 2.77
37 2.78 59 2.79 52 2.80 54 2.81
49 0.417 0.406 0.239- 66 2.62 50 2.75 51 2.75 52 2.77 53 2.78 43 2.79 33 2.79 62 2.79
42 2.80 60 2.82
50 0.418 0.158 0.239- 49 2.75 61 2.76 57 2.77 56 2.77 51 2.77 52 2.78 37 2.79 39 2.79
33 2.81
51 0.168 0.408 0.239- 49 2.75 58 2.76 53 2.77 57 2.77 50 2.77 55 2.78 35 2.80 33 2.80
34 2.81
52 0.668 0.158 0.239- 56 2.77 54 2.77 60 2.77 49 2.77 50 2.78 59 2.78 48 2.80 37 2.80
42 2.81
53 0.167 0.658 0.240- 55 2.76 54 2.77 51 2.77 63 2.78 49 2.78 62 2.79 43 2.79 34 2.81
47 2.81
54 0.918 0.909 0.239- 52 2.77 53 2.77 59 2.77 63 2.77 55 2.77 56 2.77 47 2.78 40 2.80
48 2.81
55 0.918 0.659 0.239- 64 2.76 53 2.76 54 2.77 56 2.77 58 2.77 51 2.78 34 2.79 36 2.80
40 2.80
56 0.668 0.909 0.239- 52 2.77 64 2.77 50 2.77 61 2.77 55 2.77 54 2.77 38 2.78 40 2.80
37 2.81
57 0.168 0.158 0.239- 59 2.76 50 2.77 61 2.77 63 2.77 58 2.77 51 2.77 39 2.79 46 2.80
35 2.81
58 0.919 0.408 0.239- 60 2.75 51 2.76 64 2.77 57 2.77 55 2.77 59 2.78 35 2.79 44 2.80
36 2.81
59 0.919 0.158 0.239- 60 2.75 63 2.76 57 2.76 54 2.77 58 2.78 52 2.78 46 2.79 48 2.79
44 2.81
60 0.672 0.406 0.239- 66 2.52 65 2.61 59 2.75 58 2.75 52 2.77 44 2.78 64 2.79 41 2.79
42 2.79 62 2.80 49 2.82
61 0.418 0.908 0.240- 50 2.76 57 2.77 56 2.77 45 2.77 63 2.78 64 2.78 62 2.78 38 2.81
39 2.83
62 0.419 0.657 0.242- 66 1.59 61 2.78 63 2.78 64 2.79 53 2.79 49 2.79 60 2.80 45 2.82
41 2.84 43 2.84
63 0.168 0.908 0.240- 59 2.76 57 2.77 54 2.77 45 2.77 61 2.78 53 2.78 62 2.78 47 2.81
46 2.83
64 0.669 0.658 0.240- 55 2.76 56 2.77 58 2.77 61 2.78 60 2.79 62 2.79 41 2.79 36 2.80
38 2.81
65 0.587 0.361 0.317- 67 1.03 66 2.18 60 2.61
66 0.470 0.571 0.289- 62 1.59 65 2.18 60 2.52 49 2.62
67 0.563 0.443 0.339- 65 1.03
68 0.425 0.334 0.371-
69 0.396 0.565 0.403-
70 0.485 0.422 0.386-
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)
0.665107620 0.661784380 0.003586750
0.415328420 0.911485490 0.003705030
0.415445040 0.661771520 0.004687280
0.165947570 0.911449720 0.003788880
0.915710240 0.411677230 0.003089380
0.915883480 0.161781830 0.003322340
0.665176330 0.411953610 0.003744480
0.165178680 0.162425250 0.002416070
0.915726160 0.911461950 0.003686520
0.915732250 0.661369940 0.003332740
0.665594710 0.911483850 0.003648780
0.165830560 0.661834670 0.003753830
0.665676160 0.161523130 0.003736930
0.415662690 0.411975870 0.003685890
0.415125040 0.161799200 0.003287100
0.165360260 0.411674180 0.003005100
0.749268630 0.744065130 0.082370870
0.749045850 0.494838280 0.082266820
0.498630450 0.744991360 0.083714980
0.999635560 0.494005540 0.082288680
0.499302840 0.994149800 0.082380970
0.249088100 0.244015570 0.082034420
0.249254300 0.994614780 0.082331350
0.999996000 0.244013860 0.082089170
0.499117340 0.494729910 0.083508710
0.249597610 0.744846170 0.083908210
0.249289750 0.494656670 0.082281230
0.999859170 0.744031160 0.082511360
0.749556740 0.244528530 0.082364440
0.749483250 0.994184700 0.082630650
0.499121100 0.244506620 0.082308780
0.999768530 0.993994400 0.082439250
0.332992850 0.326461980 0.159609270
0.083794900 0.576465420 0.160068410
0.084048880 0.325668280 0.159871720
0.833443450 0.576589830 0.159929550
0.583099040 0.076824750 0.159945440
0.583668600 0.826657960 0.160571990
0.333839410 0.074836660 0.159945690
0.833495460 0.826632050 0.159998520
0.583586360 0.576587300 0.161040970
0.583654550 0.326064600 0.160197110
0.333326680 0.576377370 0.161266170
0.834127920 0.326594710 0.159608420
0.334582300 0.824324310 0.162379190
0.085013490 0.074769720 0.159962420
0.083359360 0.826479490 0.160792420
0.833774650 0.076720480 0.159954600
0.416777140 0.406157290 0.239016110
0.417660540 0.157799630 0.238786100
0.167548680 0.407983210 0.239058040
0.668163440 0.157794630 0.239274450
0.166731420 0.658090930 0.239965990
0.917841880 0.908522580 0.239239470
0.917666220 0.658807630 0.238936590
0.667695000 0.908629020 0.239127560
0.168326590 0.157606470 0.239068370
0.918880480 0.408078150 0.238947460
0.918943060 0.157639860 0.238729350
0.671617640 0.405817920 0.238623660
0.418066950 0.908246390 0.240185930
0.418629520 0.657150760 0.241987290
0.167757440 0.908176620 0.240319970
0.669371940 0.658302260 0.239543730
0.587304910 0.361360850 0.317277570
0.470232280 0.570878560 0.288628750
0.563240910 0.443019000 0.339427890
0.425064130 0.333759050 0.371458080
0.396397030 0.564651750 0.402699380
0.484954370 0.421838380 0.385649540
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)
0.66510762 0.66178438 0.00358675
0.41532842 0.91148549 0.00370503
0.41544504 0.66177152 0.00468728
0.16594757 0.91144972 0.00378888
0.91571024 0.41167723 0.00308938
0.91588348 0.16178183 0.00332234
0.66517633 0.41195361 0.00374448
0.16517868 0.16242525 0.00241607
0.91572616 0.91146195 0.00368652
0.91573225 0.66136994 0.00333274
0.66559471 0.91148385 0.00364878
0.16583056 0.66183467 0.00375383
0.66567616 0.16152313 0.00373693
0.41566269 0.41197587 0.00368589
0.41512504 0.16179920 0.00328710
0.16536026 0.41167418 0.00300510
0.74926863 0.74406513 0.08237087
0.74904585 0.49483828 0.08226682
0.49863045 0.74499136 0.08371498
0.99963556 0.49400554 0.08228868
0.49930284 0.99414980 0.08238097
0.24908810 0.24401557 0.08203442
0.24925430 0.99461478 0.08233135
0.99999600 0.24401386 0.08208917
0.49911734 0.49472991 0.08350871
0.24959761 0.74484617 0.08390821
0.24928975 0.49465667 0.08228123
0.99985917 0.74403116 0.08251136
0.74955674 0.24452853 0.08236444
0.74948325 0.99418470 0.08263065
0.49912110 0.24450662 0.08230878
0.99976853 0.99399440 0.08243925
0.33299285 0.32646198 0.15960927
0.08379490 0.57646542 0.16006841
0.08404888 0.32566828 0.15987172
0.83344345 0.57658983 0.15992955
0.58309904 0.07682475 0.15994544
0.58366860 0.82665796 0.16057199
0.33383941 0.07483666 0.15994569
0.83349546 0.82663205 0.15999852
0.58358636 0.57658730 0.16104097
0.58365455 0.32606460 0.16019711
0.33332668 0.57637737 0.16126617
0.83412792 0.32659471 0.15960842
0.33458230 0.82432431 0.16237919
0.08501349 0.07476972 0.15996242
0.08335936 0.82647949 0.16079242
0.83377465 0.07672048 0.15995460
0.41677714 0.40615729 0.23901611
0.41766054 0.15779963 0.23878610
0.16754868 0.40798321 0.23905804
0.66816344 0.15779463 0.23927445
0.16673142 0.65809093 0.23996599
0.91784188 0.90852258 0.23923947
0.91766622 0.65880763 0.23893659
0.66769500 0.90862902 0.23912756
0.16832659 0.15760647 0.23906837
0.91888048 0.40807815 0.23894746
0.91894306 0.15763986 0.23872935
0.67161764 0.40581792 0.23862366
0.41806695 0.90824639 0.24018593
0.41862952 0.65715076 0.24198729
0.16775744 0.90817662 0.24031997
0.66937194 0.65830226 0.23954373
0.58730491 0.36136085 0.31727757
0.47023228 0.57087856 0.28862875
0.56324091 0.44301900 0.33942789
0.42506413 0.33375905 0.37145808
0.39639703 0.56465175 0.40269938
0.48495437 0.42183838 0.38564954
position of ions in cartesian coordinates (Angst):
11.04255029 6.35414724 0.10420370
9.65747890 8.75166170 0.10764002
8.27449495 6.35402377 0.13617674
6.89242006 8.75131826 0.11007606
12.43450000 3.95273418 0.08975391
11.05113804 1.55335423 0.09652195
9.65838769 3.95538785 0.10878613
2.73171576 1.55953206 0.07019263
15.20520811 8.75143568 0.10710226
13.81890308 6.35016798 0.09682410
12.43214714 8.75164596 0.10600582
5.50739424 6.35463010 0.10905777
8.27568041 1.55087032 0.10856679
6.89217831 3.95560158 0.10708395
5.49937558 1.55352101 0.09549815
4.11542790 3.95270489 0.08730537
12.43175422 7.14416891 2.39307155
11.04770770 4.75120808 2.39004864
9.65808829 7.15306214 2.43212117
13.82135450 4.74321250 2.39068373
11.04674037 9.54536614 2.39336498
4.11430297 2.34292454 2.38329687
8.27705480 9.54983066 2.39192340
12.43953428 2.34290812 2.38488748
8.27617456 4.75016756 2.42612853
6.89628124 7.15166810 2.43773496
5.50595505 4.74946434 2.39046729
15.20983817 7.14384275 2.39715312
9.66579230 2.34784974 2.39288474
13.82065902 9.54570123 2.40061878
6.88911595 2.34763937 2.39126768
16.59449197 9.54387406 2.39505815
5.50158409 3.13453680 4.63703252
4.12463291 5.53495409 4.65037163
2.73716735 3.12691606 4.64465732
12.43660108 5.53614862 4.64633742
6.89063491 0.73763568 4.64679906
11.05361247 7.93718703 4.66500184
4.11609744 0.71854696 4.64680632
13.82327425 7.93693825 4.64834116
9.66644648 5.53612432 4.67862684
8.27844244 3.13072134 4.65411068
6.89067870 5.53410867 4.68516944
11.05835428 3.13581121 4.63700782
8.27908110 7.91478040 4.71750534
1.35701827 0.71790424 4.64729237
5.50574462 7.93547344 4.67140586
9.66927231 0.73663453 4.64706518
6.87227910 3.89973427 6.94399187
5.50531500 1.51511899 6.93730953
4.11922999 3.91726591 6.94521004
8.28258788 1.51507099 6.95149727
5.49662875 6.31868445 6.97158817
15.21237064 8.72321321 6.95048102
13.82614077 6.32556587 6.94168163
12.43960724 8.72423520 6.94722976
2.73990366 1.51326436 6.94551015
12.44969681 3.91817748 6.94199743
11.06209849 1.51358496 6.93566081
9.69578896 3.89647579 6.93259026
9.66988492 8.72056136 6.97797795
8.28418601 6.30965737 7.03031179
6.89434165 8.71989146 6.98187214
11.07052542 6.32071354 6.95932050
8.51457661 3.46961959 9.21767519
8.37805502 5.48131164 8.38535819
8.70044932 4.25366334 9.86119517
6.56282011 3.20459988 10.79174909
7.52493298 5.42152470 11.69938387
7.71508057 4.05029683 11.20404508
--------------------------------------------------------------------------------------------------------
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 4791 (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) : 0.4169202E+04 (-0.2503330E+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 = 351006.06710003
-Hartree energ DENC = -401046.32071924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.92848937
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00152950
eigenvalues EBANDS = 2479.58661001
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4169.20167380 eV
energy without entropy = 4169.20320330 energy(sigma->0) = 4169.20218363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.4268406E+04 (-0.3865674E+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 = 351006.06710003
-Hartree energ DENC = -401046.32071924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.92848937
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00129961
eigenvalues EBANDS = -1788.82191194
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.20401904 eV
energy without entropy = -99.20531865 energy(sigma->0) = -99.20445224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10088
total energy-change (2. order) :-0.3157627E+03 (-0.2940403E+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 = 351006.06710003
-Hartree energ DENC = -401046.32071924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.92848937
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00522966
eigenvalues EBANDS = -2104.58850406
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96668111 eV
energy without entropy = -414.97191078 energy(sigma->0) = -414.96842434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8479308E+01 (-0.8357700E+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 = 351006.06710003
-Hartree energ DENC = -401046.32071924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.92848937
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00568401
eigenvalues EBANDS = -2113.06826598
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.44598868 eV
energy without entropy = -423.45167269 energy(sigma->0) = -423.44788335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.2926807E+00 (-0.2916953E+00)
number of electron 666.0000010 magnetization 66.9830355
augmentation part 187.4861675 magnetization 51.9604932
Broyden mixing:
rms(total) = 0.99939E+01 rms(broyden)= 0.99936E+01
rms(prec ) = 0.10065E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -401046.32071924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.92848937
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00564323
eigenvalues EBANDS = -2113.36090586
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.73866934 eV
energy without entropy = -423.74431258 energy(sigma->0) = -423.74055042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9451
total energy-change (2. order) : 0.4602854E+02 (-0.9650907E+01)
number of electron 666.0000011 magnetization 64.1157208
augmentation part 198.1515779 magnetization 46.5138545
Broyden mixing:
rms(total) = 0.68342E+01 rms(broyden)= 0.68338E+01
rms(prec ) = 0.71253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0161
1.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400171.83064605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.70582113
PAW double counting = 51711.26158058 -50000.93554235
entropy T*S EENTRO = 0.00139053
eigenvalues EBANDS = -2851.25899760
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.71013013 eV
energy without entropy = -377.71152066 energy(sigma->0) = -377.71059364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9943
total energy-change (2. order) :-0.1374948E+03 (-0.1654842E+02)
number of electron 666.0000011 magnetization 61.3787055
augmentation part 192.6163670 magnetization 49.6617596
Broyden mixing:
rms(total) = 0.95080E+01 rms(broyden)= 0.95078E+01
rms(prec ) = 0.11127E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8463
1.3794 0.3132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -401023.37354008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.93840678
PAW double counting = 56218.98544689 -54548.73293495
entropy T*S EENTRO = -0.00844000
eigenvalues EBANDS = -2088.36014392
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -515.20494165 eV
energy without entropy = -515.19650164 energy(sigma->0) = -515.20212831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9763
total energy-change (2. order) : 0.9454872E+02 (-0.6685897E+01)
number of electron 666.0000011 magnetization 59.6164069
augmentation part 198.9125868 magnetization 46.8402737
Broyden mixing:
rms(total) = 0.63953E+01 rms(broyden)= 0.63952E+01
rms(prec ) = 0.75779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8103
1.7138 0.4356 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400649.39168625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.78434906
PAW double counting = 59347.75101621 -57712.21290368
entropy T*S EENTRO = 0.00242092
eigenvalues EBANDS = -2335.93568643
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.65622655 eV
energy without entropy = -420.65864747 energy(sigma->0) = -420.65703352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9985
total energy-change (2. order) : 0.1360010E+02 (-0.5326146E+01)
number of electron 666.0000011 magnetization 57.4549951
augmentation part 200.0791961 magnetization 48.3021050
Broyden mixing:
rms(total) = 0.58960E+01 rms(broyden)= 0.58958E+01
rms(prec ) = 0.80230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8192
2.1124 0.6845 0.3168 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400314.25067585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.59192800
PAW double counting = 60718.40919112 -59094.67519419
entropy T*S EENTRO = -0.00784095
eigenvalues EBANDS = -2648.46979789
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.05612612 eV
energy without entropy = -407.04828518 energy(sigma->0) = -407.05351247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) : 0.1301629E+02 (-0.4053960E+01)
number of electron 666.0000011 magnetization 55.5302712
augmentation part 200.4224892 magnetization 39.9465493
Broyden mixing:
rms(total) = 0.54438E+01 rms(broyden)= 0.54435E+01
rms(prec ) = 0.66377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7525
2.3274 0.7494 0.2778 0.2778 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400453.73983646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.02262311
PAW double counting = 61760.49142011 -60142.88909240
entropy T*S EENTRO = 0.00773266
eigenvalues EBANDS = -2492.27894511
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.03983446 eV
energy without entropy = -394.04756712 energy(sigma->0) = -394.04241201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9390
total energy-change (2. order) : 0.3597871E+02 (-0.9062591E+00)
number of electron 666.0000011 magnetization 55.0221270
augmentation part 200.8150152 magnetization 39.4295424
Broyden mixing:
rms(total) = 0.23348E+01 rms(broyden)= 0.23347E+01
rms(prec ) = 0.24661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
2.0257 0.7129 0.7129 0.2882 0.2882 0.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400462.50531747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.84143560
PAW double counting = 62489.98399050 -60877.94433444
entropy T*S EENTRO = -0.01054235
eigenvalues EBANDS = -2443.77261564
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.06112017 eV
energy without entropy = -358.05057782 energy(sigma->0) = -358.05760605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10007
total energy-change (2. order) :-0.6347192E+01 (-0.9642700E+00)
number of electron 666.0000011 magnetization 53.8599742
augmentation part 200.4626637 magnetization 38.2154111
Broyden mixing:
rms(total) = 0.22199E+01 rms(broyden)= 0.22197E+01
rms(prec ) = 0.25976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
2.0336 0.7091 0.7091 0.5614 0.2722 0.2722 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400428.26319368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.82180487
PAW double counting = 61493.26719051 -59869.37195062
entropy T*S EENTRO = -0.01359566
eigenvalues EBANDS = -2493.19483118
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.40831213 eV
energy without entropy = -364.39471648 energy(sigma->0) = -364.40378025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9753
total energy-change (2. order) :-0.1465298E+01 (-0.3089885E+00)
number of electron 666.0000011 magnetization 52.4844872
augmentation part 200.1877249 magnetization 36.6484884
Broyden mixing:
rms(total) = 0.14523E+01 rms(broyden)= 0.14522E+01
rms(prec ) = 0.15495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6590
2.0663 0.7630 0.7630 0.7454 0.2848 0.2848 0.1307 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400464.14139132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.85566413
PAW double counting = 61580.88416451 -59957.26092133
entropy T*S EENTRO = -0.00655750
eigenvalues EBANDS = -2455.55083222
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.87361010 eV
energy without entropy = -365.86705260 energy(sigma->0) = -365.87142427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9960
total energy-change (2. order) :-0.1695091E+01 (-0.1492819E+00)
number of electron 666.0000011 magnetization 50.6491283
augmentation part 199.8888849 magnetization 34.0851856
Broyden mixing:
rms(total) = 0.12518E+01 rms(broyden)= 0.12518E+01
rms(prec ) = 0.14008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
2.0612 0.9213 0.9213 0.7233 0.4451 0.2724 0.2724 0.1307 0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400518.88037760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.34552427
PAW double counting = 61733.62148542 -60111.44661495
entropy T*S EENTRO = 0.00174133
eigenvalues EBANDS = -2399.55672351
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.56870140 eV
energy without entropy = -367.57044274 energy(sigma->0) = -367.56928185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) :-0.4512218E+01 (-0.1513557E+00)
number of electron 666.0000011 magnetization 49.3086334
augmentation part 199.3757706 magnetization 33.8852192
Broyden mixing:
rms(total) = 0.14053E+01 rms(broyden)= 0.14052E+01
rms(prec ) = 0.16354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
2.0320 1.0032 1.0032 0.7023 0.4252 0.4252 0.2781 0.2781 0.1307 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400568.50257915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.11405736
PAW double counting = 61615.47007852 -59991.99258367
entropy T*S EENTRO = -0.00023689
eigenvalues EBANDS = -2353.51591939
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.08091958 eV
energy without entropy = -372.08068269 energy(sigma->0) = -372.08084062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9918
total energy-change (2. order) :-0.2057182E+00 (-0.7651748E-01)
number of electron 666.0000011 magnetization 46.0103016
augmentation part 199.5266629 magnetization 30.1137734
Broyden mixing:
rms(total) = 0.90118E+00 rms(broyden)= 0.90103E+00
rms(prec ) = 0.10378E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
1.9109 1.9109 0.9613 0.6846 0.5775 0.5775 0.2786 0.2786 0.1307 0.2630
0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400558.47075312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.31189190
PAW double counting = 61506.07034763 -59881.41026932
entropy T*S EENTRO = 0.00233419
eigenvalues EBANDS = -2365.13645270
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.28663779 eV
energy without entropy = -372.28897199 energy(sigma->0) = -372.28741586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.7116848E+01 (-0.1986180E+00)
number of electron 666.0000011 magnetization 44.6886847
augmentation part 199.3834855 magnetization 29.4705813
Broyden mixing:
rms(total) = 0.70824E+00 rms(broyden)= 0.70816E+00
rms(prec ) = 0.72542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
2.0416 2.0416 0.9067 0.6758 0.5556 0.5556 0.4569 0.2777 0.2777 0.1307
0.2587 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400564.65215820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.09591344
PAW double counting = 61284.05036545 -59657.28608897
entropy T*S EENTRO = -0.00078204
eigenvalues EBANDS = -2362.95699912
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.40348582 eV
energy without entropy = -379.40270378 energy(sigma->0) = -379.40322514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9969
total energy-change (2. order) :-0.1415015E+01 (-0.3350076E-01)
number of electron 666.0000011 magnetization 43.0868166
augmentation part 199.3919473 magnetization 28.2617971
Broyden mixing:
rms(total) = 0.62498E+00 rms(broyden)= 0.62497E+00
rms(prec ) = 0.63502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
2.0578 2.0578 0.8457 0.8457 0.6322 0.6322 0.5987 0.2775 0.2775 0.1307
0.3025 0.2605 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400564.20991762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.08572371
PAW double counting = 61291.71644761 -59665.23778347
entropy T*S EENTRO = -0.00901320
eigenvalues EBANDS = -2363.51022117
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.81850051 eV
energy without entropy = -380.80948731 energy(sigma->0) = -380.81549611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10459
total energy-change (2. order) :-0.1758045E+01 (-0.3195938E-01)
number of electron 666.0000011 magnetization 41.2049783
augmentation part 199.4419531 magnetization 27.0837531
Broyden mixing:
rms(total) = 0.60554E+00 rms(broyden)= 0.60554E+00
rms(prec ) = 0.61885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
2.1264 2.1264 0.9255 0.9255 0.6575 0.6575 0.6142 0.4035 0.2777 0.2777
0.1307 0.3140 0.2325 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400560.24252162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.73840522
PAW double counting = 61343.31000114 -59717.62168408
entropy T*S EENTRO = -0.01894778
eigenvalues EBANDS = -2367.08806223
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57654572 eV
energy without entropy = -382.55759794 energy(sigma->0) = -382.57022979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11028
total energy-change (2. order) :-0.2105596E+01 (-0.3976371E-01)
number of electron 666.0000011 magnetization 35.8353768
augmentation part 199.4349319 magnetization 22.6885976
Broyden mixing:
rms(total) = 0.60929E+00 rms(broyden)= 0.60928E+00
rms(prec ) = 0.62843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7419
2.3126 2.3126 1.1482 1.1482 0.6465 0.6465 0.6651 0.5425 0.3643 0.2782
0.2782 0.1307 0.2491 0.2006 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400560.34367116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.19003037
PAW double counting = 61367.66668214 -59742.46206547
entropy T*S EENTRO = -0.02718533
eigenvalues EBANDS = -2367.05219636
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.68214219 eV
energy without entropy = -384.65495685 energy(sigma->0) = -384.67308041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12756
total energy-change (2. order) :-0.3933106E+01 (-0.1856010E+00)
number of electron 666.0000011 magnetization 31.0348439
augmentation part 199.3884591 magnetization 20.3719018
Broyden mixing:
rms(total) = 0.58886E+00 rms(broyden)= 0.58882E+00
rms(prec ) = 0.60685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7823
2.5612 2.5612 1.3337 1.3337 0.6555 0.6555 0.7435 0.5199 0.5199 0.2779
0.2779 0.1307 0.2720 0.2720 0.2059 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400559.03532052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.48244592
PAW double counting = 61338.77826153 -59713.82802644
entropy T*S EENTRO = -0.01029337
eigenvalues EBANDS = -2369.34857941
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.61524866 eV
energy without entropy = -388.60495529 energy(sigma->0) = -388.61181754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12373
total energy-change (2. order) :-0.2231793E+01 (-0.1091994E+00)
number of electron 666.0000011 magnetization 23.4624577
augmentation part 199.3961347 magnetization 14.2687699
Broyden mixing:
rms(total) = 0.50028E+00 rms(broyden)= 0.50026E+00
rms(prec ) = 0.52536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9720
6.0041 2.2141 1.4398 1.4398 0.8213 0.6799 0.6799 0.6224 0.6224 0.2779
0.2779 0.1307 0.3337 0.3337 0.2488 0.1982 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400545.47162201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.01567077
PAW double counting = 61282.86591249 -59657.67775181
entropy T*S EENTRO = -0.00613403
eigenvalues EBANDS = -2383.91938094
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.84704190 eV
energy without entropy = -390.84090787 energy(sigma->0) = -390.84499722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13408
total energy-change (2. order) :-0.3266160E+01 (-0.2022212E+00)
number of electron 666.0000011 magnetization 21.8475433
augmentation part 199.3643990 magnetization 15.7115112
Broyden mixing:
rms(total) = 0.57703E+00 rms(broyden)= 0.57701E+00
rms(prec ) = 0.61245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9347
6.1555 2.2397 1.4559 1.4559 0.8002 0.6859 0.6859 0.6259 0.6259 0.2779
0.2779 0.3352 0.3352 0.1307 0.2484 0.1982 0.1995 0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400523.18610913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.65304244
PAW double counting = 61188.46810581 -59562.86495153
entropy T*S EENTRO = -0.02410560
eigenvalues EBANDS = -2407.50544764
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.11320202 eV
energy without entropy = -394.08909642 energy(sigma->0) = -394.10516682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) :-0.1328762E+01 (-0.1111387E-01)
number of electron 666.0000011 magnetization 21.6428973
augmentation part 199.3364862 magnetization 16.2539185
Broyden mixing:
rms(total) = 0.55928E+00 rms(broyden)= 0.55927E+00
rms(prec ) = 0.59786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8936
6.0821 2.2244 1.4466 1.4466 0.8076 0.6831 0.6831 0.6293 0.6293 0.2779
0.2779 0.3378 0.3378 0.1307 0.2483 0.1993 0.1983 0.1694 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400515.11532554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.42430164
PAW double counting = 61161.75648941 -59535.99505516
entropy T*S EENTRO = -0.02557672
eigenvalues EBANDS = -2415.83306145
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.44196419 eV
energy without entropy = -395.41638747 energy(sigma->0) = -395.43343862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.2759735E+00 (-0.1846114E-02)
number of electron 666.0000011 magnetization 21.4987501
augmentation part 199.3382510 magnetization 16.2144522
Broyden mixing:
rms(total) = 0.56066E+00 rms(broyden)= 0.56066E+00
rms(prec ) = 0.60048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8508
6.0774 2.2237 1.4463 1.4463 0.8075 0.6831 0.6831 0.6297 0.6297 0.2779
0.2779 0.3379 0.3379 0.1939 0.1307 0.2483 0.1983 0.1993 0.1687 0.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400513.88540840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.15814014
PAW double counting = 61158.48732285 -59532.71117430
entropy T*S EENTRO = -0.02548318
eigenvalues EBANDS = -2417.08759847
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.71793772 eV
energy without entropy = -395.69245454 energy(sigma->0) = -395.70944333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.5557116E-01 (-0.4325572E-03)
number of electron 666.0000011 magnetization 20.8471369
augmentation part 199.3362943 magnetization 15.6398145
Broyden mixing:
rms(total) = 0.56303E+00 rms(broyden)= 0.56303E+00
rms(prec ) = 0.60339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8539
5.9871 2.2155 1.4447 1.4447 0.7075 0.8000 0.6856 0.6856 0.6313 0.6313
0.3344 0.3344 0.2779 0.2779 0.2673 0.2673 0.1307 0.2486 0.1996 0.1982
0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400513.01558825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.10506936
PAW double counting = 61156.45043038 -59530.66631637
entropy T*S EENTRO = -0.02535876
eigenvalues EBANDS = -2417.96800887
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.77350888 eV
energy without entropy = -395.74815012 energy(sigma->0) = -395.76505596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10619
total energy-change (2. order) :-0.7103838E-01 (-0.7152134E-03)
number of electron 666.0000011 magnetization 23.6014451
augmentation part 199.3343358 magnetization 18.7545462
Broyden mixing:
rms(total) = 0.57287E+00 rms(broyden)= 0.57287E+00
rms(prec ) = 0.61373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9415
5.7028 2.8007 2.1983 1.4634 1.4634 0.7750 0.7750 0.7795 0.6304 0.6304
0.5490 0.5490 0.2779 0.2779 0.3305 0.3305 0.1307 0.2465 0.2465 0.1997
0.1980 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400509.44546335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.02465477
PAW double counting = 61148.26700118 -59522.46663420
entropy T*S EENTRO = -0.02447118
eigenvalues EBANDS = -2421.54589811
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.84454726 eV
energy without entropy = -395.82007608 energy(sigma->0) = -395.83639020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14214
total energy-change (2. order) :-0.1245250E+00 (-0.6443044E-02)
number of electron 666.0000011 magnetization 26.5661137
augmentation part 199.3498745 magnetization 20.1687812
Broyden mixing:
rms(total) = 0.54612E+00 rms(broyden)= 0.54612E+00
rms(prec ) = 0.58909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
5.6901 4.1007 2.2061 1.4849 1.4849 0.8347 0.8347 0.7759 0.6434 0.6434
0.5680 0.5680 0.2779 0.2779 0.3413 0.3413 0.1307 0.2713 0.2713 0.2469
0.1997 0.1980 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400521.91985268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.98589925
PAW double counting = 61180.05127377 -59554.31127389
entropy T*S EENTRO = -0.02317765
eigenvalues EBANDS = -2409.09820463
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.96907221 eV
energy without entropy = -395.94589456 energy(sigma->0) = -395.96134633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14589
total energy-change (2. order) : 0.5475292E-01 (-0.6205046E-02)
number of electron 666.0000011 magnetization 30.5574826
augmentation part 199.3716214 magnetization 22.5469362
Broyden mixing:
rms(total) = 0.52207E+00 rms(broyden)= 0.52207E+00
rms(prec ) = 0.56726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
6.6646 5.7335 2.1997 1.5181 1.5181 0.9072 0.9072 0.6592 0.6592 0.7409
0.6392 0.6392 0.4028 0.4028 0.2779 0.2779 0.1307 0.3000 0.2759 0.2481
0.1999 0.1980 0.1943 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400531.64328765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.19962350
PAW double counting = 61209.73113799 -59584.01893253
entropy T*S EENTRO = -0.01257136
eigenvalues EBANDS = -2399.51655287
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.91431929 eV
energy without entropy = -395.90174793 energy(sigma->0) = -395.91012884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15045
total energy-change (2. order) :-0.7747880E-01 (-0.8899416E-02)
number of electron 666.0000011 magnetization 30.9547970
augmentation part 199.3672899 magnetization 21.5503955
Broyden mixing:
rms(total) = 0.57417E+00 rms(broyden)= 0.57417E+00
rms(prec ) = 0.60564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
6.6339 5.7391 2.1997 1.5181 1.5181 0.9071 0.9071 0.6592 0.6592 0.7411
0.6390 0.6390 0.4066 0.3991 0.2779 0.2779 0.1307 0.3002 0.2756 0.2481
0.1999 0.1980 0.1942 0.1566 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400542.39366429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.40980267
PAW double counting = 61253.62551017 -59627.99589768
entropy T*S EENTRO = -0.01280729
eigenvalues EBANDS = -2388.97100530
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.99179809 eV
energy without entropy = -395.97899080 energy(sigma->0) = -395.98752899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.1481857E+00 (-0.2176671E-03)
number of electron 666.0000011 magnetization 21.6530939
augmentation part 199.3658711 magnetization 12.1304469
Broyden mixing:
rms(total) = 0.58261E+00 rms(broyden)= 0.58261E+00
rms(prec ) = 0.61283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9946
8.0414 2.1731 1.8896 1.8896 1.5921 1.5921 0.9496 0.9496 0.6629 0.6629
0.6941 0.6941 0.6687 0.5101 0.2779 0.2779 0.3760 0.1307 0.3009 0.3009
0.2489 0.2459 0.1997 0.1980 0.1770 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400543.77482236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.58501729
PAW double counting = 61257.18484260 -59631.54906633
entropy T*S EENTRO = -0.01403293
eigenvalues EBANDS = -2387.62181431
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.84361242 eV
energy without entropy = -395.82957949 energy(sigma->0) = -395.83893478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17425
total energy-change (2. order) :-0.6662258E+00 (-0.7044747E-01)
number of electron 666.0000011 magnetization 17.8009569
augmentation part 199.3456435 magnetization 12.0123889
Broyden mixing:
rms(total) = 0.53362E+00 rms(broyden)= 0.53360E+00
rms(prec ) = 0.55757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
10.5797 2.3197 2.3197 2.1640 1.6478 1.6478 1.0905 1.0905 0.6677 0.6677
0.7027 0.7027 0.6143 0.5057 0.5057 0.2779 0.2779 0.1307 0.3477 0.3246
0.2773 0.2541 0.2448 0.1997 0.1980 0.1770 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400501.10067971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.49707632
PAW double counting = 61208.96145564 -59583.59763295
entropy T*S EENTRO = -0.02298700
eigenvalues EBANDS = -2429.59333412
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.50983819 eV
energy without entropy = -396.48685119 energy(sigma->0) = -396.50217585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16583
total energy-change (2. order) :-0.1700826E+01 (-0.1829868E-01)
number of electron 666.0000011 magnetization 11.9702541
augmentation part 199.3549852 magnetization 7.7580077
Broyden mixing:
rms(total) = 0.55135E+00 rms(broyden)= 0.55134E+00
rms(prec ) = 0.57368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
13.2150 2.3879 2.3879 2.1263 1.6704 1.6704 1.1833 1.1833 0.6706 0.6706
0.6979 0.6979 0.6145 0.5296 0.5296 0.2779 0.2779 0.3452 0.3452 0.1307
0.2797 0.2797 0.2496 0.2440 0.1997 0.1980 0.1565 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400472.62885477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.59144814
PAW double counting = 61218.08496505 -59593.18855602
entropy T*S EENTRO = -0.01415349
eigenvalues EBANDS = -2457.40177662
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.21066408 eV
energy without entropy = -398.19651059 energy(sigma->0) = -398.20594625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16719
total energy-change (2. order) :-0.1003888E+01 (-0.1956807E-01)
number of electron 666.0000011 magnetization 7.9414895
augmentation part 199.3872599 magnetization 5.3922697
Broyden mixing:
rms(total) = 0.45421E+00 rms(broyden)= 0.45420E+00
rms(prec ) = 0.48526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
14.3577 2.3588 2.3588 2.0851 1.6801 1.6801 1.1957 1.1957 0.6730 0.6730
0.7003 0.7003 0.6211 0.5284 0.5284 0.2779 0.2779 0.3558 0.3558 0.1307
0.2934 0.2934 0.2480 0.2480 0.1977 0.2008 0.2010 0.1565 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400438.23163634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.31845914
PAW double counting = 61203.43822942 -59578.96468892
entropy T*S EENTRO = 0.01204376
eigenvalues EBANDS = -2491.13322272
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.21455202 eV
energy without entropy = -399.22659579 energy(sigma->0) = -399.21856661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15098
total energy-change (2. order) :-0.4238507E+00 (-0.5942062E-02)
number of electron 666.0000011 magnetization 6.3889329
augmentation part 199.4088596 magnetization 4.4221060
Broyden mixing:
rms(total) = 0.32645E+00 rms(broyden)= 0.32645E+00
rms(prec ) = 0.37302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
14.5745 2.3512 2.3512 2.0719 1.6803 1.6803 1.1798 1.1798 0.7043 0.7043
0.6746 0.6746 0.6205 0.5118 0.5118 0.3419 0.3419 0.2779 0.2779 0.1307
0.2699 0.2699 0.2649 0.2649 0.2380 0.2348 0.1996 0.1981 0.1564 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400420.58280141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.77186202
PAW double counting = 61177.23701503 -59552.87100939
entropy T*S EENTRO = 0.01006984
eigenvalues EBANDS = -2508.54980247
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.63840275 eV
energy without entropy = -399.64847259 energy(sigma->0) = -399.64175936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12939
total energy-change (2. order) :-0.3801589E-01 (-0.1259942E-02)
number of electron 666.0000011 magnetization 5.7530351
augmentation part 199.4184148 magnetization 4.0396541
Broyden mixing:
rms(total) = 0.28640E+00 rms(broyden)= 0.28640E+00
rms(prec ) = 0.33765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
14.9709 2.4003 2.4003 2.0498 1.6749 1.6749 1.1251 1.1251 0.6777 0.6777
0.6820 0.6820 0.6867 0.6867 0.6090 0.5610 0.5610 0.2779 0.2779 0.3545
0.1307 0.3271 0.2814 0.2814 0.2506 0.2444 0.1997 0.1980 0.1565 0.1774
0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400413.85367349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.69837298
PAW double counting = 61166.43933163 -59542.09108491
entropy T*S EENTRO = 0.00578828
eigenvalues EBANDS = -2515.22141676
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.67641864 eV
energy without entropy = -399.68220692 energy(sigma->0) = -399.67834806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12936
total energy-change (2. order) :-0.1106289E+00 (-0.1424399E-02)
number of electron 666.0000011 magnetization 4.9169592
augmentation part 199.4291840 magnetization 3.3551252
Broyden mixing:
rms(total) = 0.25166E+00 rms(broyden)= 0.25166E+00
rms(prec ) = 0.29665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
17.0806 2.4381 2.4381 1.8952 1.7601 1.7601 1.1064 1.1064 1.1502 1.1502
0.6785 0.6785 0.6673 0.6673 0.6263 0.6036 0.6036 0.4296 0.2779 0.2779
0.3574 0.1307 0.3155 0.2914 0.2541 0.2516 0.2416 0.1997 0.1980 0.1565
0.1767 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400406.31342004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.55862174
PAW double counting = 61173.13669254 -59548.86296042
entropy T*S EENTRO = 0.00354796
eigenvalues EBANDS = -2522.65579299
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.78704757 eV
energy without entropy = -399.79059554 energy(sigma->0) = -399.78823023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15016
total energy-change (2. order) :-0.3917497E+00 (-0.3878541E-02)
number of electron 666.0000011 magnetization 4.5511028
augmentation part 199.4628718 magnetization 3.1786996
Broyden mixing:
rms(total) = 0.20763E+00 rms(broyden)= 0.20763E+00
rms(prec ) = 0.23863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
18.6444 2.3565 2.3565 2.0928 2.0928 1.4854 1.2758 1.2758 1.1454 1.1454
0.7093 0.7093 0.6528 0.6528 0.6343 0.6140 0.6140 0.4866 0.2779 0.2779
0.3685 0.1307 0.3288 0.3123 0.2881 0.2538 0.2465 0.2395 0.1997 0.1980
0.1565 0.1768 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400385.08154042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.02299325
PAW double counting = 61208.26693434 -59584.36308344
entropy T*S EENTRO = 0.00047236
eigenvalues EBANDS = -2543.37083701
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.17879729 eV
energy without entropy = -400.17926965 energy(sigma->0) = -400.17895474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13925
total energy-change (2. order) :-0.3823189E+00 (-0.2141617E-02)
number of electron 666.0000011 magnetization 4.3437643
augmentation part 199.4813594 magnetization 3.0297455
Broyden mixing:
rms(total) = 0.17520E+00 rms(broyden)= 0.17520E+00
rms(prec ) = 0.19728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
19.2829 2.3061 2.3061 2.2577 2.2577 1.3725 1.3264 1.3264 1.1565 1.1565
0.7222 0.7222 0.6467 0.6467 0.6230 0.6230 0.6033 0.4890 0.4890 0.2779
0.2779 0.3522 0.1307 0.3160 0.2959 0.2605 0.2493 0.2371 0.2371 0.1997
0.1980 0.1565 0.1768 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400368.22769622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.47390284
PAW double counting = 61240.80885222 -59617.27793465
entropy T*S EENTRO = -0.00107019
eigenvalues EBANDS = -2559.68343379
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.56111617 eV
energy without entropy = -400.56004598 energy(sigma->0) = -400.56075944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12244
total energy-change (2. order) :-0.2284023E+00 (-0.8571800E-03)
number of electron 666.0000011 magnetization 3.6685815
augmentation part 199.4844990 magnetization 2.3880540
Broyden mixing:
rms(total) = 0.14443E+00 rms(broyden)= 0.14443E+00
rms(prec ) = 0.16028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
20.2492 2.4156 2.4156 2.1940 2.1940 1.4722 1.4722 1.3401 1.0936 1.0936
0.7642 0.7642 0.6584 0.6584 0.7024 0.7024 0.5911 0.5911 0.5412 0.2779
0.2779 0.3572 0.1307 0.3244 0.3108 0.2841 0.2528 0.2486 0.2397 0.1997
0.1980 0.1565 0.1767 0.1746 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400361.81705959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.16963792
PAW double counting = 61250.13190319 -59626.74149237
entropy T*S EENTRO = -0.00159441
eigenvalues EBANDS = -2565.87717680
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.78951843 eV
energy without entropy = -400.78792402 energy(sigma->0) = -400.78898696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12297
total energy-change (2. order) :-0.2301712E+00 (-0.9925638E-03)
number of electron 666.0000011 magnetization 2.3152669
augmentation part 199.4890073 magnetization 1.1718551
Broyden mixing:
rms(total) = 0.10846E+00 rms(broyden)= 0.10846E+00
rms(prec ) = 0.11756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
21.4448 2.4667 2.4667 2.1017 2.1017 1.5561 1.5561 1.5035 0.9908 0.9908
0.9169 0.9169 0.7143 0.7143 0.6633 0.6633 0.5898 0.5898 0.5627 0.4197
0.2779 0.2779 0.3592 0.1307 0.3117 0.3038 0.2814 0.2541 0.2472 0.2388
0.1997 0.1980 0.1565 0.1768 0.1705 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400353.34800906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.84176833
PAW double counting = 61247.81711563 -59624.52498032
entropy T*S EENTRO = -0.00241887
eigenvalues EBANDS = -2574.14942900
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.01968965 eV
energy without entropy = -401.01727079 energy(sigma->0) = -401.01888336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12951
total energy-change (2. order) :-0.1832002E+00 (-0.1491511E-02)
number of electron 666.0000011 magnetization 1.0701965
augmentation part 199.4947730 magnetization 0.2276726
Broyden mixing:
rms(total) = 0.86392E-01 rms(broyden)= 0.86389E-01
rms(prec ) = 0.90773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
22.3546 2.9794 2.0822 2.0822 1.9985 1.9985 1.4862 1.4862 0.9958 0.9958
1.0139 1.0139 0.7207 0.7207 0.6585 0.6585 0.6063 0.6063 0.5935 0.5169
0.2779 0.2779 0.3616 0.1307 0.3359 0.3161 0.2942 0.2663 0.2540 0.2476
0.2400 0.1997 0.1980 0.1565 0.1768 0.1702 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400342.59279805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.55935163
PAW double counting = 61228.76060416 -59605.45480028
entropy T*S EENTRO = -0.00397702
eigenvalues EBANDS = -2584.81753394
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.20288986 eV
energy without entropy = -401.19891285 energy(sigma->0) = -401.20156419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12495
total energy-change (2. order) :-0.8616931E-01 (-0.1201508E-02)
number of electron 666.0000011 magnetization 0.6445216
augmentation part 199.4885101 magnetization 0.0926540
Broyden mixing:
rms(total) = 0.89326E-01 rms(broyden)= 0.89322E-01
rms(prec ) = 0.90824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
22.6464 3.3036 2.0843 2.0843 1.9222 1.9222 1.5278 1.5278 1.0120 1.0120
1.0462 1.0462 0.7452 0.7452 0.6558 0.6558 0.6194 0.6194 0.5700 0.5700
0.4280 0.2779 0.2779 0.3538 0.3538 0.1307 0.2967 0.2967 0.2745 0.2532
0.2468 0.2391 0.1997 0.1980 0.1565 0.1768 0.1702 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400334.36964523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.41367632
PAW double counting = 61208.02056013 -59584.61062610
entropy T*S EENTRO = -0.00301462
eigenvalues EBANDS = -2593.08627330
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.28905917 eV
energy without entropy = -401.28604455 energy(sigma->0) = -401.28805430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11226
total energy-change (2. order) :-0.5954714E-01 (-0.4574515E-03)
number of electron 666.0000011 magnetization 0.6471013
augmentation part 199.4791680 magnetization 0.1948732
Broyden mixing:
rms(total) = 0.92887E-01 rms(broyden)= 0.92884E-01
rms(prec ) = 0.96277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
23.0400 3.6355 2.0841 2.0841 1.8123 1.8123 1.7915 1.5875 1.5875 1.0313
1.0313 0.8218 0.8218 0.6595 0.6595 0.6880 0.6880 0.6502 0.6502 0.6460
0.5147 0.4175 0.2779 0.2779 0.3569 0.1307 0.3134 0.3134 0.2851 0.2616
0.2528 0.2474 0.2393 0.1997 0.1980 0.1565 0.1768 0.1702 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400329.00988246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.33042136
PAW double counting = 61202.12365737 -59578.64373448
entropy T*S EENTRO = -0.00255143
eigenvalues EBANDS = -2598.49278030
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.34860631 eV
energy without entropy = -401.34605488 energy(sigma->0) = -401.34775583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11146
total energy-change (2. order) :-0.6407323E-01 (-0.3973159E-03)
number of electron 666.0000011 magnetization 0.5348725
augmentation part 199.4713361 magnetization 0.0647249
Broyden mixing:
rms(total) = 0.85289E-01 rms(broyden)= 0.85286E-01
rms(prec ) = 0.91356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
23.6162 3.8765 2.0933 2.0933 2.2169 2.2169 1.5691 1.5691 1.6087 1.0158
1.0158 0.9178 0.9178 0.6607 0.6607 0.7041 0.7041 0.6388 0.6388 0.5879
0.5879 0.5377 0.2779 0.2779 0.3561 0.3513 0.1307 0.3151 0.2926 0.2844
0.2552 0.2514 0.2467 0.2395 0.1997 0.1980 0.1565 0.1768 0.1702 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400324.58021947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.27001894
PAW double counting = 61201.98147105 -59578.42602638
entropy T*S EENTRO = -0.00294988
eigenvalues EBANDS = -2603.00123744
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.41267954 eV
energy without entropy = -401.40972967 energy(sigma->0) = -401.41169625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11273
total energy-change (2. order) :-0.3922001E-01 (-0.4171973E-03)
number of electron 666.0000011 magnetization 0.5216180
augmentation part 199.4696333 magnetization 0.0270205
Broyden mixing:
rms(total) = 0.72293E-01 rms(broyden)= 0.72292E-01
rms(prec ) = 0.77713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
23.8461 4.2417 2.4124 2.4124 2.0960 2.0960 1.6312 1.6312 1.3752 1.0799
1.0799 0.9863 0.9863 0.7239 0.7239 0.6591 0.6591 0.6794 0.6794 0.6193
0.6193 0.5487 0.4073 0.2779 0.2779 0.3580 0.1307 0.3302 0.3129 0.2938
0.2763 0.2538 0.2491 0.2465 0.2398 0.1997 0.1980 0.1565 0.1768 0.1702
0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400320.55950268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.24567610
PAW double counting = 61196.60106191 -59572.94193547
entropy T*S EENTRO = -0.00298383
eigenvalues EBANDS = -2607.14047921
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.45189955 eV
energy without entropy = -401.44891572 energy(sigma->0) = -401.45090494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11054
total energy-change (2. order) :-0.4750798E-01 (-0.3221162E-03)
number of electron 666.0000011 magnetization 0.7561348
augmentation part 199.4733412 magnetization 0.1976597
Broyden mixing:
rms(total) = 0.57094E-01 rms(broyden)= 0.57093E-01
rms(prec ) = 0.61524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
23.9709 5.0060 2.3587 2.3587 2.0865 2.0865 1.7911 1.7911 1.1987 1.1987
1.1721 0.9986 0.9986 0.7854 0.7854 0.6592 0.6592 0.7266 0.7266 0.6280
0.6280 0.5767 0.5015 0.2779 0.2779 0.3751 0.3588 0.1307 0.3149 0.3149
0.2911 0.2737 0.2537 0.2483 0.2445 0.2399 0.1997 0.1980 0.1565 0.1768
0.1702 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400317.78242195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.21884963
PAW double counting = 61195.10717508 -59571.38929114
entropy T*S EENTRO = -0.00287274
eigenvalues EBANDS = -2609.99711004
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.49940753 eV
energy without entropy = -401.49653479 energy(sigma->0) = -401.49844995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11787
total energy-change (2. order) :-0.1018421E+00 (-0.5461263E-03)
number of electron 666.0000011 magnetization 0.9569516
augmentation part 199.4765621 magnetization 0.2762361
Broyden mixing:
rms(total) = 0.43337E-01 rms(broyden)= 0.43334E-01
rms(prec ) = 0.49730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
24.1793 5.7647 2.0792 2.0792 2.1981 2.1981 1.8947 1.8947 1.3820 1.3820
1.0081 1.0081 1.0700 0.9091 0.9091 0.7113 0.7113 0.6598 0.6598 0.6413
0.6413 0.5547 0.5547 0.4329 0.2779 0.2779 0.3614 0.3544 0.1307 0.3102
0.3102 0.2913 0.2705 0.2538 0.2480 0.2446 0.2397 0.1980 0.1997 0.1565
0.1768 0.1702 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400313.94457830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.13372932
PAW double counting = 61205.88123841 -59582.17919019
entropy T*S EENTRO = -0.00311267
eigenvalues EBANDS = -2613.83559985
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.60124963 eV
energy without entropy = -401.59813697 energy(sigma->0) = -401.60021208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.5566881E-01 (-0.3734156E-03)
number of electron 666.0000011 magnetization 1.0754198
augmentation part 199.4759658 magnetization 0.3152014
Broyden mixing:
rms(total) = 0.36160E-01 rms(broyden)= 0.36159E-01
rms(prec ) = 0.44573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
24.3146 6.5617 2.0767 2.0767 2.2466 2.2466 1.7822 1.6339 1.6339 1.5486
1.2593 1.0145 1.0145 0.9567 0.9567 0.7131 0.7131 0.6598 0.6598 0.6445
0.6445 0.5811 0.5811 0.5114 0.2779 0.2779 0.3879 0.3586 0.1307 0.3221
0.3221 0.2900 0.2856 0.2706 0.2535 0.2475 0.2441 0.2399 0.1997 0.1980
0.1565 0.1768 0.1702 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400311.61688039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.07935993
PAW double counting = 61214.81587710 -59591.14441768
entropy T*S EENTRO = -0.00328678
eigenvalues EBANDS = -2616.13383426
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.65691844 eV
energy without entropy = -401.65363166 energy(sigma->0) = -401.65582285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11258
total energy-change (2. order) :-0.4717464E-01 (-0.2882340E-03)
number of electron 666.0000011 magnetization 1.0089586
augmentation part 199.4755898 magnetization 0.1924139
Broyden mixing:
rms(total) = 0.27715E-01 rms(broyden)= 0.27714E-01
rms(prec ) = 0.33436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
24.3764 6.1225 1.9668 1.9668 2.5550 1.7854 1.7854 1.7067 1.7067 0.9460
0.9460 0.7269 0.7269 0.7495 0.7495 0.6362 0.6362 0.5601 0.5601 0.4867
0.4867 0.4740 0.3721 0.3537 0.3182 0.3182 0.1569 0.1649 0.1701 0.1767
0.1871 0.2044 0.1984 0.2905 0.2768 0.2590 0.2640 0.2394 0.2439 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400310.74187564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.03367364
PAW double counting = 61218.58387263 -59594.93232198
entropy T*S EENTRO = -0.00339584
eigenvalues EBANDS = -2616.99030953
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.70409309 eV
energy without entropy = -401.70069725 energy(sigma->0) = -401.70296114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.5035821E-01 (-0.2052517E-03)
number of electron 666.0000011 magnetization 1.3605486
augmentation part 199.4726297 magnetization 0.5344009
Broyden mixing:
rms(total) = 0.19960E-01 rms(broyden)= 0.19959E-01
rms(prec ) = 0.20977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
23.9072 7.7650 2.7430 1.9822 1.9822 1.9525 1.7047 1.7047 1.3557 1.3557
0.9576 0.9576 0.7220 0.7220 0.6368 0.6368 0.6282 0.6282 0.5489 0.5489
0.4493 0.4493 0.4029 0.3565 0.3565 0.1568 0.1649 0.1701 0.1767 0.1883
0.1985 0.2043 0.3189 0.3097 0.2899 0.2710 0.2392 0.2434 0.2486 0.2602
0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400312.50840337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.00042395
PAW double counting = 61211.36499412 -59587.67719602
entropy T*S EENTRO = -0.00320386
eigenvalues EBANDS = -2615.27732975
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.75445129 eV
energy without entropy = -401.75124744 energy(sigma->0) = -401.75338334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.5341849E-01 (-0.2620128E-03)
number of electron 666.0000011 magnetization 1.2746972
augmentation part 199.4689837 magnetization 0.3417326
Broyden mixing:
rms(total) = 0.12937E-01 rms(broyden)= 0.12937E-01
rms(prec ) = 0.13290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
23.9941 8.5932 2.7712 1.9783 1.9783 1.9387 1.7770 1.7770 1.6401 0.9400
0.9400 0.9828 0.9828 0.7361 0.7361 0.6336 0.6336 0.6177 0.6177 0.4665
0.4665 0.4856 0.4856 0.3868 0.3590 0.3333 0.3259 0.1568 0.1649 0.1701
0.1767 0.1884 0.1985 0.2040 0.3018 0.2902 0.2708 0.2594 0.2594 0.2392
0.2485 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400312.53289161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.96966967
PAW double counting = 61214.38856153 -59590.69045734
entropy T*S EENTRO = -0.00300326
eigenvalues EBANDS = -2615.28601240
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.80786979 eV
energy without entropy = -401.80486653 energy(sigma->0) = -401.80686870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10542
total energy-change (2. order) :-0.3401697E-01 (-0.6461907E-04)
number of electron 666.0000011 magnetization 1.1459111
augmentation part 199.4717865 magnetization 0.2282742
Broyden mixing:
rms(total) = 0.10826E-01 rms(broyden)= 0.10825E-01
rms(prec ) = 0.11365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
24.2163 9.3434 2.7428 1.9746 1.9746 2.0858 1.9520 1.7894 1.7894 0.9499
0.9499 1.1210 1.1210 0.7234 0.7234 0.6650 0.6650 0.6277 0.6277 0.5542
0.5542 0.4385 0.4385 0.4314 0.3715 0.3538 0.1569 0.1649 0.1701 0.1767
0.1868 0.1985 0.2044 0.3255 0.3132 0.2959 0.2897 0.2708 0.2588 0.2588
0.2393 0.2436 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400311.27999726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.92898183
PAW double counting = 61213.01360449 -59589.32877678
entropy T*S EENTRO = -0.00294379
eigenvalues EBANDS = -2616.51901887
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.84188676 eV
energy without entropy = -401.83894297 energy(sigma->0) = -401.84090549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10747
total energy-change (2. order) :-0.3795840E-01 (-0.5318419E-04)
number of electron 666.0000011 magnetization 1.1502514
augmentation part 199.4754180 magnetization 0.2574175
Broyden mixing:
rms(total) = 0.84831E-02 rms(broyden)= 0.84829E-02
rms(prec ) = 0.88927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
24.1675 10.0177 2.7971 1.9806 1.9806 2.5245 1.7786 1.7786 1.8330 1.1627
1.1627 0.9620 0.9620 0.7170 0.7170 0.6986 0.6986 0.6660 0.6660 0.5613
0.5613 0.4360 0.4360 0.4624 0.3805 0.3615 0.3443 0.1569 0.1649 0.1701
0.1767 0.1868 0.1985 0.2045 0.3226 0.3063 0.2919 0.2771 0.2668 0.2596
0.2393 0.2559 0.2437 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400310.16585361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.88200711
PAW double counting = 61212.02083822 -59588.36025058
entropy T*S EENTRO = -0.00307175
eigenvalues EBANDS = -2617.59977817
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.87984515 eV
energy without entropy = -401.87677340 energy(sigma->0) = -401.87882123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.3538004E-01 (-0.3490844E-04)
number of electron 666.0000011 magnetization 1.2523136
augmentation part 199.4764811 magnetization 0.3513229
Broyden mixing:
rms(total) = 0.64720E-02 rms(broyden)= 0.64717E-02
rms(prec ) = 0.67348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
19.3160 10.3799 2.6383 2.0172 2.0172 2.0635 1.6890 1.2462 1.2462 0.9048
0.9048 0.8662 0.8662 0.6861 0.6861 0.6502 0.6502 0.5062 0.4456 0.3600
0.3600 0.3937 0.3937 0.3708 0.3628 0.1564 0.1648 0.1702 0.1769 0.1986
0.3082 0.3082 0.2867 0.2299 0.2731 0.2393 0.2631 0.2451 0.2508 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.94351204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.84676176
PAW double counting = 61212.78377026 -59589.13844480
entropy T*S EENTRO = -0.00303973
eigenvalues EBANDS = -2617.80702426
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.91522519 eV
energy without entropy = -401.91218546 energy(sigma->0) = -401.91421194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.1899933E-01 (-0.2042265E-04)
number of electron 666.0000011 magnetization 1.2193238
augmentation part 199.4747272 magnetization 0.2896662
Broyden mixing:
rms(total) = 0.48817E-02 rms(broyden)= 0.48813E-02
rms(prec ) = 0.51164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
19.3671 10.8687 2.8066 1.9481 1.9481 2.0592 1.6063 1.6063 1.2259 1.2259
0.9396 0.9396 0.7046 0.7046 0.7470 0.6668 0.6668 0.6217 0.4492 0.4492
0.3476 0.3476 0.3995 0.3800 0.3658 0.1564 0.1648 0.1702 0.1769 0.1985
0.3289 0.3049 0.3049 0.2867 0.2294 0.2709 0.2606 0.2398 0.2509 0.2461
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400310.23599725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.83279638
PAW double counting = 61213.88927772 -59590.24139900
entropy T*S EENTRO = -0.00298803
eigenvalues EBANDS = -2617.52217799
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.93422452 eV
energy without entropy = -401.93123649 energy(sigma->0) = -401.93322851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9303
total energy-change (2. order) :-0.8994854E-02 (-0.1298773E-04)
number of electron 666.0000011 magnetization 1.1655977
augmentation part 199.4753143 magnetization 0.2455573
Broyden mixing:
rms(total) = 0.28068E-02 rms(broyden)= 0.28065E-02
rms(prec ) = 0.29113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
19.0854 10.9293 3.1097 2.0052 2.0052 2.0551 2.0551 1.6844 1.1165 1.1165
1.0163 1.0163 0.7108 0.7108 0.7184 0.7184 0.6523 0.6523 0.4814 0.4595
0.4243 0.4243 0.3447 0.3447 0.3753 0.3657 0.1565 0.1648 0.1702 0.1769
0.1985 0.3226 0.3058 0.2869 0.3013 0.2295 0.2703 0.2603 0.2396 0.2508
0.2463 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.95109685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.82219618
PAW double counting = 61214.17077203 -59590.52850972
entropy T*S EENTRO = -0.00301897
eigenvalues EBANDS = -2617.79982567
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94321937 eV
energy without entropy = -401.94020040 energy(sigma->0) = -401.94221305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8176
total energy-change (2. order) :-0.2474643E-02 (-0.4756870E-05)
number of electron 666.0000011 magnetization 1.1531115
augmentation part 199.4758480 magnetization 0.2469535
Broyden mixing:
rms(total) = 0.17600E-02 rms(broyden)= 0.17596E-02
rms(prec ) = 0.18367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3846
19.1084 11.0630 3.3635 2.0283 2.0283 2.0961 2.0961 1.6904 1.1149 1.1149
1.0133 1.0133 0.8764 0.7173 0.7173 0.7047 0.6696 0.6696 0.5522 0.4676
0.4676 0.3381 0.3381 0.4082 0.3766 0.3677 0.1565 0.1648 0.1702 0.1769
0.1985 0.3374 0.3188 0.2295 0.2924 0.3016 0.2785 0.2721 0.2390 0.2600
0.2469 0.2437 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.67533886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81716005
PAW double counting = 61213.66269293 -59590.02095652
entropy T*S EENTRO = -0.00304264
eigenvalues EBANDS = -2618.07247261
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94569402 eV
energy without entropy = -401.94265137 energy(sigma->0) = -401.94467980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7096
total energy-change (2. order) :-0.1312893E-02 (-0.2118197E-05)
number of electron 666.0000011 magnetization 1.1643164
augmentation part 199.4758171 magnetization 0.2614900
Broyden mixing:
rms(total) = 0.15949E-02 rms(broyden)= 0.15945E-02
rms(prec ) = 0.16285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
19.0987 11.1808 3.4921 1.9971 1.9971 2.0971 2.0971 1.7515 1.1558 1.1558
0.9972 0.9972 1.0912 0.7333 0.7333 0.6674 0.6674 0.6228 0.6228 0.6016
0.3498 0.3498 0.4328 0.4328 0.4252 0.3747 0.3660 0.1565 0.1648 0.1702
0.1769 0.1986 0.3269 0.3119 0.2272 0.3009 0.2871 0.2714 0.2714 0.2597
0.2507 0.2396 0.2433 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.56891036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81516236
PAW double counting = 61213.61645749 -59589.97415782
entropy T*S EENTRO = -0.00305350
eigenvalues EBANDS = -2618.17876871
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94700691 eV
energy without entropy = -401.94395341 energy(sigma->0) = -401.94598908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6572
total energy-change (2. order) :-0.5856808E-03 (-0.1056553E-05)
number of electron 666.0000011 magnetization 1.1718643
augmentation part 199.4756476 magnetization 0.2660010
Broyden mixing:
rms(total) = 0.97135E-03 rms(broyden)= 0.97078E-03
rms(prec ) = 0.10123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
12.6758 10.0026 3.1715 1.8512 1.8512 2.1907 2.0520 1.5242 1.1072 1.1072
1.0210 0.6610 0.6610 0.7275 0.7275 0.6863 0.6134 0.5569 0.5569 0.4130
0.4130 0.4371 0.3760 0.1562 0.1647 0.1769 0.1702 0.3488 0.3117 0.3117
0.3224 0.3007 0.2771 0.2701 0.2623 0.2399 0.2399 0.2561 0.2489 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.57011551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81503391
PAW double counting = 61213.76631108 -59590.12327586
entropy T*S EENTRO = -0.00304745
eigenvalues EBANDS = -2618.17876239
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94759259 eV
energy without entropy = -401.94454514 energy(sigma->0) = -401.94657677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6515
total energy-change (2. order) :-0.3026544E-03 (-0.8277383E-06)
number of electron 666.0000011 magnetization 1.1700418
augmentation part 199.4756065 magnetization 0.2617121
Broyden mixing:
rms(total) = 0.73488E-03 rms(broyden)= 0.73410E-03
rms(prec ) = 0.79030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
12.6792 10.2834 3.1901 1.8578 1.8578 2.2039 2.0442 1.5243 1.1247 1.1247
1.1042 0.7850 0.7850 0.6444 0.6444 0.5989 0.5989 0.6050 0.6050 0.4166
0.4166 0.4475 0.4269 0.1562 0.1647 0.1770 0.1702 0.3700 0.3165 0.3165
0.3313 0.3010 0.2829 0.2758 0.2395 0.2395 0.2673 0.2429 0.2490 0.2550
0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.55453539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81510642
PAW double counting = 61213.88291778 -59590.23982014
entropy T*S EENTRO = -0.00304155
eigenvalues EBANDS = -2618.19478600
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94789524 eV
energy without entropy = -401.94485369 energy(sigma->0) = -401.94688139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4195
total energy-change (2. order) :-0.1620879E-03 (-0.1703794E-06)
number of electron 666.0000011 magnetization 1.1661401
augmentation part 199.4756153 magnetization 0.2582782
Broyden mixing:
rms(total) = 0.47828E-03 rms(broyden)= 0.47714E-03
rms(prec ) = 0.52848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
12.7930 10.2924 3.2635 1.8444 1.8444 2.3636 2.0369 1.5491 1.1126 1.1126
1.3287 0.9436 0.7246 0.7246 0.7194 0.6416 0.6416 0.5635 0.4921 0.4921
0.4838 0.4838 0.4223 0.3710 0.1561 0.1647 0.1769 0.1702 0.3197 0.3197
0.3308 0.2187 0.3083 0.2999 0.2825 0.2351 0.2743 0.2614 0.2429 0.2450
0.2509 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.51606186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81489969
PAW double counting = 61213.82883121 -59590.18573251
entropy T*S EENTRO = -0.00305188
eigenvalues EBANDS = -2618.23320561
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94805733 eV
energy without entropy = -401.94500545 energy(sigma->0) = -401.94704004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4269
total energy-change (2. order) :-0.1021873E-03 (-0.1551961E-06)
number of electron 666.0000011 magnetization 1.1691868
augmentation part 199.4756513 magnetization 0.2621348
Broyden mixing:
rms(total) = 0.48641E-03 rms(broyden)= 0.48530E-03
rms(prec ) = 0.50169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
12.7907 10.3487 3.6235 2.5719 1.8436 1.8436 2.0601 1.7481 1.5261 1.1087
1.1087 0.9021 0.7098 0.7098 0.7466 0.7466 0.6334 0.6334 0.5688 0.4956
0.4956 0.4790 0.3803 0.3803 0.3779 0.1564 0.1647 0.1702 0.1770 0.3281
0.3281 0.3305 0.2155 0.3064 0.2997 0.2821 0.2736 0.2363 0.2615 0.2427
0.2452 0.2510 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.48066979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81477921
PAW double counting = 61213.76204053 -59590.11887109
entropy T*S EENTRO = -0.00304758
eigenvalues EBANDS = -2618.26865444
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94815952 eV
energy without entropy = -401.94511194 energy(sigma->0) = -401.94714366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4019
total energy-change (2. order) :-0.7789628E-04 (-0.1327138E-06)
number of electron 666.0000011 magnetization 1.1706311
augmentation part 199.4756075 magnetization 0.2626317
Broyden mixing:
rms(total) = 0.36021E-03 rms(broyden)= 0.35871E-03
rms(prec ) = 0.37782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
12.8073 10.6053 3.8969 2.6469 1.8415 1.8415 2.0603 1.8500 1.5851 1.1188
1.1188 0.9054 0.9054 0.8108 0.6556 0.6556 0.6620 0.6620 0.5384 0.5384
0.5701 0.4963 0.4963 0.3923 0.3680 0.1562 0.1647 0.1702 0.1769 0.3405
0.3036 0.3036 0.3209 0.3037 0.2170 0.2823 0.2823 0.2677 0.2615 0.2354
0.2543 0.2446 0.2446 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.46431294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81487690
PAW double counting = 61213.76896268 -59590.12570089
entropy T*S EENTRO = -0.00305009
eigenvalues EBANDS = -2618.28527670
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94823742 eV
energy without entropy = -401.94518733 energy(sigma->0) = -401.94722072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3101
total energy-change (2. order) :-0.7555517E-04 (-0.5352495E-07)
number of electron 666.0000011 magnetization 1.1744325
augmentation part 199.4755753 magnetization 0.2659111
Broyden mixing:
rms(total) = 0.27249E-03 rms(broyden)= 0.27051E-03
rms(prec ) = 0.28204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
11.8556 5.1352 3.7475 2.5194 2.0009 1.7599 1.6930 1.1121 1.1121 1.2231
0.9810 0.7853 0.7853 0.5742 0.5742 0.6205 0.6205 0.6309 0.5876 0.4776
0.3851 0.3711 0.3711 0.1648 0.1703 0.1759 0.2455 0.2455 0.2074 0.3330
0.2244 0.3114 0.3062 0.2896 0.2761 0.2502 0.2409 0.2422 0.2585 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.44689081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81487569
PAW double counting = 61213.75810093 -59590.11476099
entropy T*S EENTRO = -0.00304791
eigenvalues EBANDS = -2618.30285352
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94831297 eV
energy without entropy = -401.94526506 energy(sigma->0) = -401.94729700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3140
total energy-change (2. order) :-0.1180935E-03 (-0.5586443E-07)
number of electron 666.0000011 magnetization 1.1712194
augmentation part 199.4755180 magnetization 0.2614649
Broyden mixing:
rms(total) = 0.20269E-03 rms(broyden)= 0.20002E-03
rms(prec ) = 0.21151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
11.9189 5.6913 3.8356 2.6817 1.8815 1.8287 1.8287 1.4412 1.1093 1.1093
0.9450 0.8254 0.8254 0.6385 0.6385 0.6431 0.6431 0.6136 0.5271 0.5271
0.4739 0.3970 0.1648 0.1704 0.1759 0.2438 0.2438 0.3653 0.3477 0.2052
0.3182 0.3102 0.2256 0.2863 0.2863 0.2757 0.2614 0.2575 0.2491 0.2409
0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.43406599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81496627
PAW double counting = 61213.79990737 -59590.15676089
entropy T*S EENTRO = -0.00304567
eigenvalues EBANDS = -2618.31569578
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94843106 eV
energy without entropy = -401.94538539 energy(sigma->0) = -401.94741584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3441
total energy-change (2. order) :-0.1608547E-03 (-0.9255807E-07)
number of electron 666.0000011 magnetization 1.1703503
augmentation part 199.4755697 magnetization 0.2612447
Broyden mixing:
rms(total) = 0.21784E-03 rms(broyden)= 0.21536E-03
rms(prec ) = 0.22667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
11.9334 5.8719 4.1831 2.7970 1.9715 1.9715 1.8433 1.5610 1.1132 1.1132
0.9787 0.9142 0.8462 0.6432 0.6432 0.6530 0.6530 0.6126 0.5234 0.5234
0.4751 0.3906 0.1648 0.1704 0.1758 0.2454 0.2454 0.2034 0.3649 0.3517
0.3358 0.3185 0.3100 0.2249 0.2872 0.2376 0.2409 0.2487 0.2518 0.2663
0.2600 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.37367427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81467946
PAW double counting = 61213.78194739 -59590.13909729
entropy T*S EENTRO = -0.00304741
eigenvalues EBANDS = -2618.37566343
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94859192 eV
energy without entropy = -401.94554451 energy(sigma->0) = -401.94757612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3514
total energy-change (2. order) :-0.1193124E-03 (-0.9454231E-07)
number of electron 666.0000011 magnetization 1.1708432
augmentation part 199.4755974 magnetization 0.2618032
Broyden mixing:
rms(total) = 0.19182E-03 rms(broyden)= 0.18900E-03
rms(prec ) = 0.19691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
11.9334 5.8640 4.5757 2.8994 2.0296 2.0296 1.8055 1.5582 1.1334 1.1334
1.1189 0.9410 0.7563 0.7169 0.6510 0.6510 0.5571 0.5571 0.6508 0.5659
0.4583 0.4583 0.4231 0.3706 0.1648 0.1704 0.1759 0.2468 0.2468 0.3488
0.1985 0.2079 0.3246 0.3173 0.3035 0.2251 0.2868 0.2766 0.2409 0.2452
0.2495 0.2579 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.32653060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81454886
PAW double counting = 61213.80249184 -59590.15988525
entropy T*S EENTRO = -0.00304802
eigenvalues EBANDS = -2618.42255169
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94871123 eV
energy without entropy = -401.94566322 energy(sigma->0) = -401.94769523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2646
total energy-change (2. order) :-0.5406691E-04 (-0.3306537E-07)
number of electron 666.0000011 magnetization 1.1721947
augmentation part 199.4756030 magnetization 0.2628745
Broyden mixing:
rms(total) = 0.15362E-03 rms(broyden)= 0.15009E-03
rms(prec ) = 0.15665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
11.9358 5.6613 5.6613 3.2968 2.3205 1.9468 1.8201 1.5608 1.1340 1.1340
1.3301 0.9610 0.7829 0.7829 0.6543 0.6543 0.5680 0.5680 0.6212 0.6212
0.6160 0.4768 0.4117 0.2483 0.2483 0.1648 0.1707 0.1764 0.1746 0.2073
0.3630 0.3509 0.2211 0.3232 0.3232 0.3112 0.2958 0.2857 0.2766 0.2409
0.2452 0.2489 0.2576 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.30756855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81455401
PAW double counting = 61213.81797068 -59590.17536982
entropy T*S EENTRO = -0.00304576
eigenvalues EBANDS = -2618.44156949
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94876530 eV
energy without entropy = -401.94571954 energy(sigma->0) = -401.94775005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3115
total energy-change (2. order) :-0.6696157E-04 (-0.6260329E-07)
number of electron 666.0000011 magnetization 1.1727779
augmentation part 199.4755830 magnetization 0.2629863
Broyden mixing:
rms(total) = 0.98253E-04 rms(broyden)= 0.92635E-04
rms(prec ) = 0.98303E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
11.3226 6.0186 4.5887 3.3194 2.3515 1.9082 1.6796 1.3289 1.3289 0.9212
0.9212 0.7630 0.7630 0.6665 0.6665 0.6653 0.5291 0.5291 0.5036 0.5036
0.4322 0.4322 0.3744 0.3744 0.1644 0.1727 0.1701 0.3327 0.3327 0.3119
0.2958 0.2175 0.2742 0.2732 0.2596 0.2400 0.2426 0.2426 0.2528 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.28538687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81456695
PAW double counting = 61213.85098824 -59590.20837755
entropy T*S EENTRO = -0.00304550
eigenvalues EBANDS = -2618.46384116
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94883226 eV
energy without entropy = -401.94578676 energy(sigma->0) = -401.94781709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2791
total energy-change (2. order) :-0.2909719E-04 (-0.3374443E-07)
number of electron 666.0000011 magnetization 1.1723215
augmentation part 199.4755754 magnetization 0.2623247
Broyden mixing:
rms(total) = 0.65862E-04 rms(broyden)= 0.57147E-04
rms(prec ) = 0.60555E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
11.3400 7.2693 4.5581 3.5053 2.4553 1.9507 1.7367 1.3815 1.3815 0.9385
0.9385 0.7799 0.7799 0.6365 0.6365 0.6789 0.6789 0.5261 0.5261 0.5557
0.4673 0.4673 0.1643 0.1719 0.1702 0.3996 0.3662 0.3662 0.3365 0.3237
0.3123 0.2128 0.2813 0.2783 0.2724 0.2589 0.2396 0.2410 0.2486 0.2486
0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.27015919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81454721
PAW double counting = 61213.86267384 -59590.22004822
entropy T*S EENTRO = -0.00304513
eigenvalues EBANDS = -2618.47909349
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94886136 eV
energy without entropy = -401.94581622 energy(sigma->0) = -401.94784631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2676
total energy-change (2. order) :-0.1758736E-04 (-0.3206887E-07)
number of electron 666.0000011 magnetization 1.1725600
augmentation part 199.4755784 magnetization 0.2626424
Broyden mixing:
rms(total) = 0.63655E-04 rms(broyden)= 0.54589E-04
rms(prec ) = 0.58907E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
11.3359 8.0089 4.6046 3.5887 2.6233 1.9609 1.8486 1.4065 1.4065 0.9775
0.9775 0.8023 0.8023 0.7857 0.6491 0.6491 0.6761 0.5278 0.5278 0.5341
0.4675 0.4675 0.1642 0.1722 0.1701 0.3995 0.3684 0.3684 0.2098 0.3369
0.3195 0.3225 0.2868 0.2868 0.2750 0.2750 0.2302 0.2593 0.2409 0.2496
0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.25660863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81451210
PAW double counting = 61213.85378203 -59590.21111524
entropy T*S EENTRO = -0.00304531
eigenvalues EBANDS = -2618.49266752
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94887894 eV
energy without entropy = -401.94583363 energy(sigma->0) = -401.94786384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2365
total energy-change (2. order) :-0.7704039E-05 (-0.1509164E-07)
number of electron 666.0000011 magnetization 1.1725600
augmentation part 199.4755784 magnetization 0.2626424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54899166
Ewald energy TEWEN = 351006.06710003
-Hartree energ DENC = -400309.24967903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81450864
PAW double counting = 61213.85425280 -59590.21154180
entropy T*S EENTRO = -0.00304516
eigenvalues EBANDS = -2618.49964573
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.94888665 eV
energy without entropy = -401.94584149 energy(sigma->0) = -401.94787160
--------------------------------------------------------------------------------------------------------
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 -74.1088 2 -74.1237 3 -74.1402 4 -74.1259 5 -74.1018
6 -74.1058 7 -74.1172 8 -74.0639 9 -74.1282 10 -74.1018
11 -74.1276 12 -74.1164 13 -74.1280 14 -74.1162 15 -74.1077
16 -74.0984 17 -74.6387 18 -74.6062 19 -74.6363 20 -74.6315
21 -74.6415 22 -74.6366 23 -74.5723 24 -74.6340 25 -74.6466
26 -74.6380 27 -74.6056 28 -74.6395 29 -74.6412 30 -74.6560
31 -74.6438 32 -74.6401 33 -74.6410 34 -74.6316 35 -74.6244
36 -74.6331 37 -74.6419 38 -74.6295 39 -74.6395 40 -74.6384
41 -74.6021 42 -74.6328 43 -74.6007 44 -74.6414 45 -74.5832
46 -74.6377 47 -74.6255 48 -74.6393 49 -74.1421 50 -74.1484
51 -74.1313 52 -74.1236 53 -74.1022 54 -74.1405 55 -74.1345
56 -74.1425 57 -74.1320 58 -74.1300 59 -74.1499 60 -74.1699
61 -74.1223 62 -74.4351 63 -74.1218 64 -74.1091 65 -40.1370
66 -37.4595 67 -77.2280 68 -76.0086 69 -75.9730 70 -95.1274
E-fermi : -0.4662 XC(G=0): -5.0803 alpha+bet : -5.3417
Fermi energy: -0.4661564366
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3906 1.00000
2 -20.9102 1.00000
3 -20.4606 1.00000
4 -11.4340 1.00000
5 -10.0630 1.00000
6 -8.7232 1.00000
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300 -1.0009 1.00000
301 -1.0003 1.00000
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304 -0.9421 1.00000
305 -0.9329 1.00000
306 -0.8391 1.00000
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309 -0.8038 1.00000
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313 -0.6909 1.00000
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315 -0.6120 1.00015
316 -0.6068 1.00025
317 -0.6000 1.00051
318 -0.5290 1.03530
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320 -0.4826 0.76296
321 -0.4501 0.24313
322 -0.4423 0.14252
323 -0.4416 0.13502
324 -0.4356 0.07534
325 -0.4318 0.04435
326 -0.4309 0.03846
327 -0.4215 -0.01009
328 -0.4196 -0.01637
329 -0.4166 -0.02410
330 -0.4103 -0.03344
331 -0.4023 -0.03507
332 -0.3674 -0.00867
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349 -0.1535 -0.00000
350 0.0889 -0.00000
351 0.0982 -0.00000
352 0.1059 -0.00000
353 0.1158 -0.00000
354 0.1435 -0.00000
355 0.1460 -0.00000
356 0.1463 -0.00000
357 0.4284 -0.00000
358 0.4835 -0.00000
359 0.4910 -0.00000
360 1.4091 0.00000
361 1.5970 0.00000
362 1.5991 0.00000
363 1.6010 0.00000
364 1.6023 0.00000
365 1.6062 0.00000
366 1.6173 0.00000
367 1.8591 0.00000
368 1.9098 0.00000
369 1.9137 0.00000
370 1.9199 0.00000
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soft charge-density along one line, spin component 1
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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) -37.44991
E6 (eV) : -19.7589
E8 (eV) : -17.6910
% 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 386230.91880386392.60754************ 221.48797 234.67478 -222.81425
Hartree396262.28482396328.20071************ 132.87927 116.36851 -159.04802
E(xc) -2954.34125 -2954.13173 -2973.35570 0.35928 0.56851 -0.28484
Local ************************801846.03526 -343.39748 -332.03695 376.61041
n-local 335.87838 337.18423 274.28411 -0.22405 0.64056 1.56934
augment 3329.65532 3331.60302 3442.71821 0.30913 -0.97106 -0.02993
Kinetic 9722.30671 9702.22364 10001.39087 -12.17048 -20.41825 3.34411
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.40483 -39.39756 -26.37895 -0.00210 0.01088 0.01180
-------------------------------------------------------------------------------------
Total -68.09578 -69.02361 -2.73358 -0.75846 -1.16302 -0.64138
in kB -35.27751 -35.75818 -1.41615 -0.39293 -0.60251 -0.33227
external pressure = -24.15 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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.374E+00 0.566E+01 0.286E+04 -.376E+00 -.546E+01 -.286E+04 0.163E-02 -.206E+00 -.100E+01 0.119E-03 0.342E-03 -.946E-04
-.254E+00 0.535E-01 0.285E+04 0.260E+00 -.670E-01 -.284E+04 -.572E-02 0.190E-01 -.108E+01 -.495E-03 0.379E-03 -.455E-04
-.221E+00 -.338E+01 0.285E+04 0.215E+00 0.334E+01 -.285E+04 0.537E-02 0.563E-01 -.106E+01 -.376E-03 -.834E-04 0.130E-04
-.212E+00 0.120E-01 0.285E+04 0.196E+00 -.295E-01 -.285E+04 0.172E-01 0.233E-01 -.108E+01 0.209E-04 0.217E-03 0.204E-03
-.317E+01 -.237E+01 0.284E+04 0.313E+01 0.235E+01 -.284E+04 0.272E-01 0.272E-01 -.108E+01 -.752E-04 -.369E-03 -.252E-03
-.273E+00 0.676E+00 0.285E+04 0.271E+00 -.649E+00 -.284E+04 -.428E-03 -.222E-01 -.111E+01 -.102E-03 0.293E-03 0.408E-03
-.245E+01 -.165E+01 0.285E+04 0.243E+01 0.169E+01 -.285E+04 0.155E-01 -.442E-01 -.109E+01 0.328E-03 -.504E-03 0.197E-03
-.387E+01 0.223E+01 0.285E+04 0.379E+01 -.218E+01 -.285E+04 0.973E-01 -.487E-01 -.107E+01 0.495E-03 0.112E-03 0.226E-03
-.392E+01 -.317E+01 0.285E+04 0.383E+01 0.314E+01 -.285E+04 0.841E-01 0.293E-01 -.103E+01 0.543E-04 -.134E-03 -.146E-05
-.120E+01 -.103E+01 0.103E+04 0.117E+01 0.101E+01 -.103E+04 0.361E-01 0.330E-01 -.337E+00 -.117E-03 0.102E-04 0.218E-03
-.137E+01 -.109E+01 0.104E+04 0.142E+01 0.109E+01 -.104E+04 -.241E-01 -.348E-01 -.289E+00 -.177E-03 -.287E-03 0.230E-03
-.881E+00 -.243E+01 0.101E+04 0.806E+00 0.250E+01 -.101E+04 0.858E-01 -.634E-01 -.563E+00 0.638E-03 -.461E-03 0.435E-04
0.429E+00 -.149E+01 0.103E+04 -.428E+00 0.148E+01 -.103E+04 -.243E-02 0.495E-02 -.393E+00 -.371E-03 -.888E-04 0.270E-03
-.200E+00 0.148E+01 0.103E+04 0.153E+00 -.149E+01 -.103E+04 0.641E-01 0.563E-02 -.349E+00 0.692E-03 0.332E-03 0.265E-03
0.556E+00 0.110E+01 0.104E+04 -.606E+00 -.111E+01 -.104E+04 0.613E-01 0.325E-02 -.383E+00 0.478E-03 0.140E-03 0.317E-03
0.328E+00 0.313E+01 0.103E+04 -.329E+00 -.307E+01 -.103E+04 0.208E-02 -.373E-01 -.324E+00 0.404E-03 0.397E-03 0.119E-03
0.177E+00 0.108E+01 0.104E+04 -.144E+00 -.108E+01 -.104E+04 -.386E-01 -.233E-02 -.396E+00 -.437E-03 0.594E-03 0.308E-03
-.337E+00 -.126E+01 0.102E+04 0.329E+00 0.131E+01 -.102E+04 0.679E-02 -.758E-01 -.534E+00 0.376E-03 -.935E-03 0.166E-03
0.934E+00 -.284E+01 0.100E+04 -.861E+00 0.290E+01 -.100E+04 -.857E-01 -.579E-01 -.597E+00 0.134E-03 -.473E-03 0.157E-04
0.116E+01 -.173E+01 0.104E+04 -.122E+01 0.173E+01 -.104E+04 0.340E-01 -.253E-01 -.283E+00 0.174E-03 -.751E-03 0.220E-03
0.118E+01 -.145E+01 0.103E+04 -.116E+01 0.143E+01 -.103E+04 -.328E-01 0.301E-01 -.356E+00 -.652E-03 -.286E-05 0.186E-03
-.139E+01 0.249E+01 0.104E+04 0.142E+01 -.245E+01 -.104E+04 -.364E-01 -.500E-01 -.365E+00 -.479E-03 0.294E-03 0.306E-03
-.397E+00 0.248E+01 0.103E+04 0.393E+00 -.248E+01 -.103E+04 0.533E-02 -.891E-02 -.436E+00 -.412E-03 0.665E-03 0.335E-03
0.610E+00 0.245E+01 0.104E+04 -.642E+00 -.241E+01 -.104E+04 0.307E-01 -.467E-01 -.360E+00 0.439E-03 -.175E-03 0.335E-03
0.175E+00 0.976E+00 0.103E+04 -.136E+00 -.988E+00 -.103E+04 -.561E-01 0.128E-01 -.344E+00 -.683E-03 0.734E-03 0.192E-03
0.136E+02 0.636E+01 -.783E+03 -.136E+02 -.628E+01 0.783E+03 0.593E-02 -.781E-01 0.518E+00 0.339E-03 -.392E-03 0.214E-03
0.106E+02 -.350E+01 -.806E+03 -.105E+02 0.350E+01 0.806E+03 -.695E-01 -.140E-01 0.437E+00 -.339E-03 -.438E-03 0.344E-03
0.249E+01 0.163E+01 -.807E+03 -.248E+01 -.166E+01 0.807E+03 -.240E-02 0.280E-01 0.415E+00 -.379E-04 0.203E-03 0.334E-03
-.808E+01 -.199E+01 -.806E+03 0.804E+01 0.199E+01 0.805E+03 0.489E-01 -.195E-01 0.447E+00 -.166E-03 -.200E-03 0.914E-04
0.200E+01 0.117E+02 -.801E+03 -.201E+01 -.117E+02 0.800E+03 0.171E-01 -.293E-01 0.428E+00 0.229E-03 0.367E-03 0.396E-04
-.470E+01 -.383E+01 -.820E+03 0.467E+01 0.384E+01 0.819E+03 0.293E-01 -.949E-02 0.399E+00 0.556E-03 0.863E-04 0.121E-03
0.381E+01 0.755E+00 -.808E+03 -.389E+01 -.863E+00 0.807E+03 0.963E-01 0.141E+00 0.478E+00 0.663E-03 0.501E-03 0.317E-03
0.192E+00 0.160E+01 -.812E+03 -.185E+00 -.162E+01 0.811E+03 -.630E-02 0.983E-02 0.448E+00 -.456E-03 0.331E-03 0.180E-03
-.989E+01 -.782E+01 -.810E+03 0.976E+01 0.795E+01 0.810E+03 0.127E+00 -.135E+00 0.299E+00 0.317E-03 -.694E-03 0.367E-04
-.225E+01 0.885E+01 -.784E+03 0.225E+01 -.881E+01 0.784E+03 0.664E-02 -.327E-01 0.380E+00 0.525E-04 -.420E-03 -.140E-03
0.740E+01 -.901E+01 -.812E+03 -.727E+01 0.915E+01 0.812E+03 -.126E+00 -.145E+00 0.255E+00 0.183E-03 -.908E-03 0.260E-03
-.139E+02 0.655E+01 -.788E+03 0.139E+02 -.647E+01 0.788E+03 0.141E-02 -.874E-01 0.486E+00 -.353E-03 0.145E-03 0.149E-04
-.364E+00 -.155E+02 -.849E+03 0.345E+00 0.149E+02 0.850E+03 0.174E-01 0.602E+00 -.376E+00 0.435E-03 -.143E-03 0.370E-03
-.162E+01 -.887E+00 -.810E+03 0.170E+01 0.775E+00 0.810E+03 -.918E-01 0.144E+00 0.483E+00 -.244E-03 0.777E-03 0.377E-03
0.485E+01 -.643E+01 -.824E+03 -.482E+01 0.644E+01 0.824E+03 -.288E-01 -.380E-02 0.381E+00 -.541E-03 0.132E-03 0.405E-03
-.417E+01 0.993E+01 -.803E+03 0.419E+01 -.993E+01 0.803E+03 -.288E-01 -.153E-01 0.446E+00 -.643E-03 0.660E-03 0.922E-04
0.492E+02 0.133E+02 -.252E+04 -.498E+02 -.138E+02 0.251E+04 0.663E+00 0.553E+00 0.133E+01 -.109E-04 -.458E-03 -.103E-03
0.327E+02 0.364E+02 -.262E+04 -.327E+02 -.365E+02 0.261E+04 0.192E-01 0.476E-01 0.114E+01 0.253E-03 0.185E-03 -.178E-03
0.470E+02 0.173E+01 -.263E+04 -.470E+02 -.174E+01 0.263E+04 0.442E-01 0.742E-05 0.112E+01 0.409E-04 -.261E-03 -.405E-04
-.989E+01 0.685E+02 -.260E+04 0.990E+01 -.686E+02 0.260E+04 -.105E-01 -.123E-01 0.772E+00 -.188E-03 0.933E-04 -.357E-03
0.457E+02 -.366E+02 -.263E+04 -.459E+02 0.366E+02 0.263E+04 0.209E+00 -.241E-01 0.118E+01 -.167E-03 -.393E-03 0.243E-03
0.518E+01 0.660E+01 -.266E+04 -.512E+01 -.665E+01 0.266E+04 -.640E-01 0.401E-01 0.108E+01 -.427E-03 0.307E-03 -.309E-04
0.632E+01 -.748E+01 -.266E+04 -.632E+01 0.749E+01 0.266E+04 -.276E-02 -.253E-01 0.107E+01 -.158E-03 -.123E-03 -.103E-03
-.586E+01 0.156E+02 -.266E+04 0.583E+01 -.157E+02 0.266E+04 0.368E-01 0.215E-01 0.109E+01 0.743E-04 0.324E-03 -.224E-03
0.835E+01 0.122E+01 -.266E+04 -.834E+01 -.128E+01 0.266E+04 -.903E-02 0.795E-01 0.108E+01 0.201E-03 0.428E-03 0.400E-04
-.293E+02 0.383E+01 -.265E+04 0.293E+02 -.384E+01 0.265E+04 -.785E-01 -.429E-02 0.107E+01 -.133E-04 -.506E-04 -.221E-03
-.306E+02 0.252E+02 -.264E+04 0.306E+02 -.253E+02 0.264E+04 -.404E-01 0.587E-01 0.102E+01 -.265E-03 0.370E-03 -.166E-03
-.679E+02 0.179E+02 -.252E+04 0.686E+02 -.186E+02 0.252E+04 -.685E+00 0.753E+00 0.128E+01 -.199E-04 -.242E-03 -.266E-03
-.831E+01 -.231E+02 -.267E+04 0.826E+01 0.231E+02 0.267E+04 0.351E-01 -.290E-01 0.111E+01 0.401E-03 0.230E-03 0.150E-03
-.350E+01 -.905E+02 -.257E+04 0.372E+01 0.886E+02 0.257E+04 -.213E+00 0.184E+01 -.415E+01 0.168E-03 -.422E-03 0.199E-03
0.898E+01 -.314E+02 -.267E+04 -.894E+01 0.314E+02 0.267E+04 -.157E-01 -.264E-01 0.110E+01 -.521E-04 0.215E-03 0.324E-03
-.456E+02 -.266E+02 -.264E+04 0.459E+02 0.266E+02 0.264E+04 -.283E+00 -.719E-01 0.123E+01 0.144E-03 -.177E-03 -.114E-03
-.400E+01 0.676E+02 -.251E+03 0.319E+01 -.717E+02 0.247E+03 0.109E+01 0.499E+01 0.426E+01 -.151E-04 0.461E-05 -.262E-04
-.316E+01 -.883E+01 -.324E+03 0.331E+01 0.773E+01 0.326E+03 -.164E+00 0.135E+01 -.246E+01 -.408E-06 -.258E-04 -.489E-05
-.199E+03 -.311E+02 -.166E+04 0.224E+03 0.598E+02 0.166E+04 -.252E+02 -.299E+02 0.223E+01 -.127E-03 -.829E-05 -.921E-04
0.243E+03 0.201E+03 -.159E+04 -.280E+03 -.229E+03 0.158E+04 0.372E+02 0.283E+02 0.116E+02 0.275E-04 0.113E-03 -.533E-04
0.395E+02 -.278E+03 -.160E+04 -.453E+02 0.324E+03 0.162E+04 0.582E+01 -.465E+02 -.182E+02 -.272E-04 -.811E-04 0.105E-03
-.966E+02 0.107E+03 -.169E+04 0.961E+02 -.111E+03 0.170E+04 -.532E+00 0.391E+01 -.104E+02 -.690E-04 0.628E-04 0.169E-04
-----------------------------------------------------------------------------------------------
-.180E+02 0.348E+02 0.178E+02 -.142E-12 0.995E-13 -.114E-10 0.180E+02 -.348E+02 -.178E+02 -.215E-03 0.747E-04 0.639E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04255 6.35415 0.10420 0.009556 0.012767 0.009224
9.65748 8.75166 0.10764 0.008372 0.007783 0.006782
8.27449 6.35402 0.13618 0.001554 0.004973 -0.014301
6.89242 8.75132 0.11008 -0.006905 0.009323 0.004772
12.43450 3.95273 0.08975 -0.002144 0.001929 -0.003089
11.05114 1.55335 0.09652 -0.010011 -0.000056 -0.005385
9.65839 3.95539 0.10879 0.000721 -0.002815 -0.009482
2.73172 1.55953 0.07019 -0.000166 0.001652 -0.000809
15.20521 8.75144 0.10710 -0.000609 0.005970 -0.018263
13.81890 6.35017 0.09682 -0.001145 0.014522 0.006178
12.43215 8.75165 0.10601 0.001236 0.005858 -0.021041
5.50739 6.35463 0.10906 -0.008570 0.009033 0.002658
8.27568 1.55087 0.10857 -0.002209 0.004800 -0.029597
6.89218 3.95560 0.10708 -0.002546 -0.003875 -0.004590
5.49938 1.55352 0.09550 0.010775 0.001329 -0.005258
4.11543 3.95270 0.08731 0.002243 0.001004 0.002778
12.43175 7.14417 2.39307 0.010212 0.006320 0.018981
11.04771 4.75121 2.39005 0.027911 -0.026894 -0.012868
9.65809 7.15306 2.43212 0.010696 0.002771 -0.040503
13.82135 4.74321 2.39068 -0.001623 -0.001030 -0.005524
11.04674 9.54537 2.39336 0.017710 -0.000937 0.011258
4.11430 2.34292 2.38330 0.011285 -0.003362 -0.002465
8.27705 9.54983 2.39192 0.001007 0.024825 -0.014957
12.43953 2.34291 2.38489 -0.005162 -0.005821 -0.004161
8.27617 4.75017 2.42613 -0.001051 -0.021058 -0.047098
6.89628 7.15167 2.43773 -0.012827 -0.000245 -0.045423
5.50596 4.74946 2.39047 -0.025040 -0.023487 -0.006126
15.20984 7.14384 2.39715 -0.009204 0.005572 0.012243
9.66579 2.34785 2.39288 -0.001806 -0.017910 0.001524
13.82066 9.54570 2.40062 0.000693 -0.004261 -0.011840
6.88912 2.34764 2.39127 -0.001330 -0.016192 0.006459
16.59449 9.54387 2.39506 -0.017400 0.001288 0.015943
5.50158 3.13454 4.63703 0.011388 -0.006340 0.032513
4.12463 5.53495 4.65037 -0.016267 -0.015452 0.004258
2.73717 3.12692 4.64466 0.002856 -0.003069 -0.013079
12.43660 5.53615 4.64634 0.013584 -0.019407 0.006962
6.89063 0.73764 4.64680 0.007492 -0.017437 0.018617
11.05361 7.93719 4.66500 -0.000483 -0.001178 -0.005675
4.11610 0.71855 4.64681 0.017281 0.032724 0.006529
13.82327 7.93694 4.64834 0.000812 -0.003458 0.022098
9.66645 5.53612 4.67863 -0.004213 -0.006825 -0.053721
8.27844 3.13072 4.65411 -0.001981 0.005467 -0.002960
6.89068 5.53411 4.68517 0.010408 -0.008389 -0.049885
11.05835 3.13581 4.63701 -0.011535 -0.011393 0.025548
8.27908 7.91478 4.71751 -0.000860 0.014261 -0.079809
1.35702 0.71790 4.64729 -0.013890 0.031804 0.008411
5.50574 7.93547 4.67141 -0.000137 -0.000886 -0.012281
9.66927 0.73663 4.64707 -0.009671 -0.013441 0.022164
6.87228 3.89973 6.94399 0.012294 0.009450 0.058748
5.50531 1.51512 6.93731 0.019615 0.006474 0.046035
4.11923 3.91727 6.94521 0.001836 -0.002619 0.007760
8.28259 1.51507 6.95150 -0.002691 -0.008185 0.012502
5.49663 6.31868 6.97159 0.019254 0.002456 -0.062808
15.21237 8.72321 6.95048 -0.005930 -0.002068 0.023789
13.82614 6.32557 6.94168 0.002258 -0.015653 0.035305
12.43961 8.72424 6.94723 0.006884 -0.001950 0.025254
2.73990 1.51326 6.94551 -0.001484 0.013749 0.016522
12.44970 3.91818 6.94200 -0.002646 -0.009046 0.003818
11.06210 1.51358 6.93566 -0.021015 0.006127 0.046931
9.69579 3.89648 6.93259 -0.016109 0.025610 0.041986
9.66988 8.72056 6.97798 -0.017965 -0.009448 -0.071313
8.28419 6.30966 7.03031 0.003823 -0.071442 0.234458
6.89434 8.71989 6.98187 0.024107 -0.013201 -0.070883
11.07053 6.32071 6.95932 -0.007205 0.004390 -0.046613
8.51458 3.46962 9.21768 0.278460 0.879385 0.744481
8.37806 5.48131 8.38536 -0.015252 0.255337 -0.021770
8.70045 4.25366 9.86120 -0.256048 -1.162313 -0.665552
6.56282 3.20460 10.79175 0.926374 0.648152 0.211866
7.52493 5.42152 11.69938 0.073091 -0.783269 -0.219581
7.71508 4.05030 11.20405 -1.030655 0.257308 -0.076642
-----------------------------------------------------------------------------------
total drift: -0.000458 -0.000381 -0.000122
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -439.3987997195 eV
energy without entropy= -439.3957545628 energy(sigma->0) = -439.39778467
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
3 0.377 0.216 7.200 7.793
4 0.375 0.214 7.202 7.791
5 0.374 0.213 7.204 7.791
6 0.374 0.213 7.204 7.792
7 0.375 0.214 7.203 7.792
8 0.373 0.211 7.208 7.791
9 0.375 0.214 7.202 7.792
10 0.374 0.213 7.205 7.792
11 0.375 0.214 7.202 7.792
12 0.375 0.213 7.203 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.374 0.213 7.204 7.792
16 0.374 0.213 7.204 7.791
17 0.365 0.273 7.197 7.835
18 0.364 0.272 7.201 7.837
19 0.365 0.272 7.197 7.835
20 0.365 0.273 7.197 7.834
21 0.366 0.274 7.197 7.836
22 0.365 0.273 7.197 7.835
23 0.364 0.271 7.206 7.840
24 0.365 0.273 7.197 7.835
25 0.366 0.273 7.196 7.835
26 0.365 0.272 7.197 7.835
27 0.364 0.272 7.201 7.837
28 0.365 0.273 7.197 7.835
29 0.365 0.273 7.197 7.836
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.366 0.274 7.197 7.836
33 0.365 0.273 7.198 7.836
34 0.365 0.272 7.198 7.835
35 0.365 0.272 7.198 7.836
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.198 7.836
38 0.365 0.273 7.198 7.837
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.198 7.836
41 0.365 0.271 7.202 7.839
42 0.366 0.273 7.198 7.837
43 0.365 0.271 7.202 7.838
44 0.366 0.274 7.198 7.837
45 0.368 0.271 7.207 7.846
46 0.365 0.272 7.197 7.835
47 0.365 0.273 7.198 7.836
48 0.365 0.273 7.198 7.836
49 0.369 0.215 7.214 7.798
50 0.376 0.216 7.200 7.792
51 0.375 0.214 7.202 7.792
52 0.376 0.216 7.205 7.796
53 0.372 0.211 7.207 7.790
54 0.376 0.215 7.201 7.792
55 0.376 0.216 7.202 7.793
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.202 7.792
58 0.376 0.215 7.203 7.793
59 0.376 0.217 7.201 7.794
60 0.370 0.219 7.215 7.804
61 0.374 0.212 7.203 7.790
62 0.406 0.269 7.194 7.869
63 0.374 0.212 7.203 7.789
64 0.372 0.212 7.208 7.792
65 1.092 0.575 0.308 1.975
66 0.962 0.227 0.093 1.283
67 0.153 0.624 0.000 0.777
68 0.155 0.619 0.000 0.774
69 0.155 0.620 0.000 0.775
70 0.494 0.686 0.123 1.303
--------------------------------------------------
tot 26.72 18.98 461.39 507.08
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.004 0.004
2 0.000 0.000 0.005 0.005
3 -0.000 -0.000 0.003 0.003
4 0.000 0.000 0.005 0.005
5 0.000 0.000 0.005 0.005
6 0.000 0.000 0.005 0.005
7 -0.000 -0.000 0.003 0.003
8 -0.000 -0.000 -0.000 -0.000
9 0.000 0.000 0.004 0.004
10 0.000 0.000 0.005 0.005
11 0.000 0.000 0.003 0.003
12 0.000 0.000 0.004 0.004
13 0.000 0.000 0.003 0.003
14 0.000 0.000 0.004 0.004
15 0.000 0.000 0.005 0.005
16 0.000 0.000 0.004 0.004
17 0.000 -0.000 0.002 0.002
18 0.000 -0.000 0.001 0.001
19 0.000 -0.000 0.003 0.003
20 0.000 -0.000 0.003 0.003
21 0.000 -0.000 0.006 0.006
22 0.000 -0.000 0.008 0.008
23 0.000 -0.000 0.011 0.011
24 -0.000 -0.000 0.008 0.008
25 0.000 -0.000 0.008 0.008
26 0.000 0.000 0.002 0.002
27 0.000 -0.000 0.003 0.003
28 0.000 -0.000 0.004 0.004
29 0.000 -0.000 0.004 0.004
30 0.000 -0.000 0.003 0.003
31 0.000 -0.000 0.006 0.006
32 0.000 -0.000 0.007 0.007
33 -0.000 -0.000 0.009 0.009
34 0.000 -0.000 0.003 0.003
35 0.000 -0.000 0.015 0.015
36 0.000 -0.000 0.002 0.002
37 0.000 -0.000 0.006 0.006
38 0.000 -0.000 0.004 0.004
39 0.000 -0.000 0.010 0.010
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 0.011 0.011
45 0.000 -0.000 0.011 0.011
46 0.000 -0.000 0.012 0.012
47 0.000 -0.000 0.005 0.005
48 0.000 -0.000 0.006 0.006
49 0.001 -0.000 0.009 0.009
50 0.000 -0.000 0.005 0.006
51 0.000 -0.000 0.008 0.008
52 0.000 -0.000 0.006 0.006
53 0.000 -0.000 0.004 0.004
54 0.000 -0.000 0.002 0.002
55 0.000 -0.000 0.004 0.004
56 0.000 -0.000 0.002 0.002
57 0.000 -0.000 0.006 0.006
58 0.000 -0.000 0.007 0.007
59 0.000 -0.000 0.006 0.006
60 0.000 -0.000 0.018 0.019
61 0.000 0.000 0.002 0.002
62 0.001 -0.000 -0.002 -0.001
63 0.000 0.000 0.003 0.003
64 0.000 -0.000 0.003 0.003
65 -0.002 0.005 0.007 0.010
66 -0.001 0.003 0.000 0.001
67 0.001 0.022 0.000 0.023
68 0.001 0.037 0.000 0.038
69 0.001 0.037 0.000 0.037
70 0.021 0.039 0.009 0.069
--------------------------------------------------
tot 0.02 0.14 0.34 0.51
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): 6337.460
User time (sec): 5033.911
System time (sec): 1303.549
Elapsed time (sec): 6342.019
Maximum memory used (kb): 209044.
Average memory used (kb): N/A
Minor page faults: 232345
Major page faults: 0
Voluntary context switches: 3202