vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.06.07 17:15:47
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 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 = Fast (Davidson and RMM-DIIS)
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 1.02 0.32 0.73
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 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
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
-----------------------------------------------------------------------------
| |
| ----> 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 S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.669 0.668 0.003- 17 2.77 11 2.77 10 2.77 3 2.78 2 2.78 7 2.78 5 2.78 18 2.82
19 2.82
2 0.418 0.918 0.002- 4 2.76 15 2.76 8 2.76 1 2.78 3 2.78 11 2.78 21 2.79 19 2.80
23 2.80
3 0.419 0.667 0.004- 7 2.76 14 2.77 12 2.77 19 2.77 1 2.78 4 2.78 2 2.78 26 2.80
25 2.80
4 0.169 0.918 0.003- 2 2.76 6 2.77 9 2.77 12 2.77 3 2.78 23 2.78 8 2.78 26 2.80
32 2.80
5 0.919 0.417 0.002- 6 2.76 8 2.76 16 2.77 10 2.78 7 2.78 1 2.78 20 2.79 24 2.79
18 2.82
6 0.919 0.168 0.003- 5 2.76 4 2.77 32 2.77 9 2.78 7 2.78 24 2.78 13 2.78 8 2.78
29 2.82
7 0.668 0.417 0.004- 14 2.76 3 2.76 13 2.77 6 2.78 18 2.78 5 2.78 1 2.78 29 2.79
25 2.81
8 0.170 0.169 0.000- 15 2.75 16 2.75 5 2.76 2 2.76 6 2.78 4 2.78 23 2.82 22 2.83
24 2.86
9 0.919 0.918 0.002- 13 2.77 12 2.77 11 2.77 4 2.77 10 2.77 6 2.78 28 2.79 32 2.79
30 2.81
10 0.919 0.667 0.002- 1 2.77 11 2.77 16 2.77 9 2.77 12 2.77 5 2.78 28 2.78 20 2.79
17 2.81
11 0.669 0.918 0.002- 13 2.77 1 2.77 10 2.77 9 2.77 15 2.78 2 2.78 30 2.78 17 2.79
21 2.80
12 0.169 0.668 0.003- 3 2.77 27 2.77 9 2.77 14 2.77 4 2.77 10 2.77 16 2.78 28 2.79
26 2.82
13 0.669 0.167 0.003- 11 2.77 9 2.77 7 2.77 14 2.77 6 2.78 30 2.78 31 2.78 15 2.78
29 2.82
14 0.419 0.417 0.003- 7 2.76 3 2.77 31 2.77 27 2.77 12 2.77 13 2.77 16 2.78 15 2.78
25 2.81
15 0.418 0.167 0.003- 8 2.75 2 2.76 16 2.77 11 2.78 14 2.78 21 2.78 13 2.78 31 2.79
22 2.80
16 0.169 0.417 0.002- 8 2.75 15 2.77 5 2.77 10 2.77 14 2.78 12 2.78 27 2.79 22 2.79
20 2.80
17 0.750 0.750 0.081- 36 2.76 20 2.77 1 2.77 18 2.77 19 2.77 38 2.77 40 2.77 30 2.78
28 2.78 21 2.78 11 2.79 10 2.81
18 0.752 0.499 0.082- 29 2.74 24 2.75 36 2.76 25 2.77 20 2.77 17 2.77 7 2.78 41 2.81
5 2.82 1 2.82 19 2.82 44 2.82
19 0.498 0.754 0.081- 26 2.75 38 2.76 21 2.76 3 2.77 23 2.77 17 2.77 25 2.77 2 2.80
45 2.80 18 2.82 1 2.82 41 2.82
20 0.001 0.501 0.081- 34 2.76 28 2.76 24 2.77 22 2.77 18 2.77 17 2.77 36 2.77 35 2.77
27 2.77 5 2.79 10 2.79 16 2.80
21 0.500 0.002 0.081- 38 2.75 19 2.76 23 2.77 30 2.77 31 2.77 22 2.77 37 2.77 15 2.78
17 2.78 39 2.78 2 2.79 11 2.80
22 0.250 0.252 0.081- 33 2.75 23 2.76 39 2.76 20 2.77 24 2.77 21 2.77 27 2.77 35 2.78
31 2.78 16 2.79 15 2.80 8 2.83
23 0.249 0.004 0.081- 24 2.75 22 2.76 39 2.76 21 2.77 19 2.77 26 2.77 32 2.78 4 2.78
46 2.78 2 2.80 8 2.82 45 2.88
24 0.001 0.252 0.081- 23 2.75 35 2.75 18 2.75 46 2.76 20 2.77 29 2.77 22 2.77 6 2.78
32 2.78 5 2.79 8 2.86 44 2.92
25 0.501 0.502 0.083- 43 2.75 42 2.76 18 2.77 29 2.77 19 2.77 27 2.78 26 2.78 31 2.78
41 2.78 3 2.80 7 2.81 14 2.81
26 0.251 0.753 0.082- 19 2.75 47 2.75 43 2.77 32 2.77 23 2.77 45 2.78 25 2.78 27 2.78
28 2.79 3 2.80 4 2.80 12 2.82
27 0.250 0.503 0.081- 33 2.76 28 2.76 12 2.77 14 2.77 22 2.77 20 2.77 25 2.78 34 2.78
26 2.78 16 2.79 31 2.79 43 2.79
28 0.001 0.751 0.081- 27 2.76 20 2.76 34 2.77 30 2.77 47 2.77 17 2.78 32 2.78 10 2.78
9 2.79 40 2.79 26 2.79 12 2.79
29 0.751 0.252 0.083- 48 2.73 18 2.74 24 2.77 32 2.77 25 2.77 31 2.77 42 2.79 7 2.79
30 2.80 44 2.81 6 2.82 13 2.82
30 0.750 0.001 0.081- 40 2.75 31 2.76 21 2.77 28 2.77 32 2.77 48 2.78 17 2.78 13 2.78
11 2.78 37 2.79 29 2.80 9 2.81
31 0.502 0.251 0.081- 37 2.76 30 2.76 33 2.76 14 2.77 21 2.77 29 2.77 13 2.78 22 2.78
25 2.78 15 2.79 27 2.79 42 2.82
32 0.000 0.002 0.081- 47 2.76 29 2.77 26 2.77 46 2.77 6 2.77 30 2.77 23 2.78 24 2.78
48 2.78 28 2.78 9 2.79 4 2.80
33 0.334 0.337 0.158- 49 2.63 37 2.75 22 2.75 27 2.76 43 2.76 31 2.76 42 2.77 34 2.77
39 2.80 35 2.80 50 2.88 51 2.89
34 0.083 0.586 0.159- 36 2.76 20 2.76 28 2.77 33 2.77 43 2.78 53 2.78 47 2.78 40 2.78
35 2.78 27 2.78 55 2.82 51 2.82
35 0.082 0.335 0.159- 24 2.75 46 2.76 36 2.76 39 2.76 20 2.77 22 2.78 34 2.78 33 2.80
51 2.81 57 2.81 58 2.82 44 2.82
36 0.834 0.585 0.159- 18 2.76 34 2.76 35 2.76 41 2.76 17 2.76 20 2.77 40 2.77 44 2.77
64 2.78 58 2.79 38 2.80 55 2.80
37 0.581 0.087 0.159- 33 2.75 31 2.76 38 2.76 21 2.77 39 2.77 48 2.78 40 2.78 52 2.79
42 2.79 30 2.79 56 2.79 50 2.83
38 0.582 0.837 0.159- 21 2.75 19 2.76 40 2.76 37 2.76 39 2.77 41 2.77 17 2.77 45 2.77
64 2.79 36 2.80 56 2.81 61 2.82
39 0.331 0.086 0.159- 46 2.76 23 2.76 35 2.76 22 2.76 38 2.77 37 2.77 21 2.78 50 2.79
33 2.80 45 2.81 61 2.81 57 2.82
40 0.832 0.836 0.159- 30 2.75 38 2.76 36 2.77 17 2.77 48 2.78 47 2.78 34 2.78 37 2.78
28 2.79 55 2.79 54 2.81 56 2.82
41 0.584 0.587 0.161- 44 2.71 64 2.73 45 2.74 36 2.76 42 2.77 38 2.77 25 2.78 43 2.79
18 2.81 19 2.82 62 2.86 60 3.03
42 0.583 0.338 0.161- 44 2.71 25 2.76 43 2.76 33 2.77 41 2.77 52 2.77 48 2.78 37 2.79
29 2.79 49 2.82 31 2.82 60 2.96
43 0.333 0.586 0.160- 45 2.73 25 2.75 33 2.76 42 2.76 26 2.77 47 2.78 34 2.78 41 2.79
27 2.79 62 2.80 53 2.82 49 2.83
44 0.826 0.339 0.163- 58 2.70 42 2.71 41 2.71 59 2.72 36 2.77 48 2.78 29 2.81 35 2.82
18 2.82 46 2.83 24 2.92 60 2.96
45 0.335 0.831 0.161- 62 2.68 43 2.73 41 2.74 61 2.75 38 2.77 63 2.77 47 2.78 26 2.78
19 2.80 39 2.81 46 2.82 23 2.88
46 0.082 0.086 0.159- 39 2.76 24 2.76 35 2.76 32 2.77 47 2.77 48 2.77 23 2.78 57 2.80
45 2.82 63 2.82 59 2.82 44 2.83
47 0.082 0.836 0.159- 26 2.75 32 2.76 48 2.77 46 2.77 28 2.77 43 2.78 40 2.78 34 2.78
45 2.78 53 2.78 63 2.82 54 2.82
48 0.832 0.086 0.159- 29 2.73 47 2.77 46 2.77 40 2.78 44 2.78 30 2.78 32 2.78 42 2.78
37 2.78 52 2.79 54 2.80 59 2.81
49 0.400 0.408 0.237- 68 2.27 51 2.60 33 2.63 50 2.64 42 2.82 53 2.82 52 2.82 43 2.83
60 2.94 62 3.04
50 0.413 0.164 0.239- 49 2.64 61 2.70 56 2.72 57 2.74 39 2.79 52 2.82 37 2.83 51 2.83
33 2.88
51 0.159 0.421 0.239- 49 2.60 58 2.74 55 2.75 57 2.77 53 2.79 35 2.81 34 2.82 50 2.83
33 2.89
52 0.666 0.167 0.238- 56 2.73 54 2.74 60 2.75 59 2.77 42 2.77 37 2.79 48 2.79 50 2.82
49 2.82
53 0.158 0.673 0.238- 55 2.71 54 2.72 62 2.75 63 2.76 34 2.78 47 2.78 51 2.79 43 2.82
49 2.82
54 0.914 0.921 0.238- 53 2.72 52 2.74 55 2.76 63 2.77 59 2.78 56 2.78 48 2.80 40 2.81
47 2.82
55 0.914 0.672 0.238- 53 2.71 64 2.74 51 2.75 54 2.76 56 2.79 40 2.79 58 2.79 36 2.80
34 2.82
56 0.662 0.923 0.238- 50 2.72 52 2.73 64 2.76 61 2.77 54 2.78 55 2.79 37 2.79 38 2.81
40 2.82
57 0.164 0.169 0.239- 50 2.74 59 2.76 63 2.76 61 2.77 51 2.77 58 2.80 46 2.80 35 2.81
39 2.82
58 0.912 0.421 0.238- 44 2.70 51 2.74 64 2.74 59 2.76 36 2.79 55 2.79 57 2.80 35 2.82
60 2.85
59 0.914 0.171 0.239- 44 2.72 58 2.76 57 2.76 52 2.77 54 2.78 60 2.79 63 2.80 48 2.81
46 2.82
60 0.659 0.417 0.249- 65 2.11 52 2.75 59 2.79 58 2.85 64 2.89 62 2.90 49 2.94 44 2.96
42 2.96 41 3.03
61 0.414 0.919 0.238- 50 2.70 62 2.71 45 2.75 63 2.76 57 2.77 56 2.77 64 2.78 39 2.81
38 2.82
62 0.402 0.681 0.239- 65 2.17 63 2.63 45 2.68 61 2.71 53 2.75 43 2.80 41 2.86 64 2.89
60 2.90 49 3.04
63 0.165 0.919 0.239- 62 2.63 61 2.76 57 2.76 53 2.76 54 2.77 45 2.77 59 2.80 47 2.82
46 2.82
64 0.667 0.671 0.237- 41 2.73 55 2.74 58 2.74 56 2.76 61 2.78 36 2.78 38 2.79 62 2.89
60 2.89
65 0.512 0.551 0.298- 69 1.63 68 1.71 60 2.11 62 2.17
66 0.423 0.376 0.522- 70 0.97
67 0.564 0.381 0.506- 70 1.16
68 0.444 0.447 0.310- 65 1.71 49 2.27
69 0.561 0.586 0.346- 65 1.63
70 0.461 0.436 0.527- 66 0.97 67 1.16
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 : 3092.6656
direct lattice vectors reciprocal lattice vectors
11.086898000 0.000000000 0.000000000 0.090196555 -0.052075002 0.000000000
5.543448780 9.601535450 0.000000000 0.000000000 0.104150009 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
11.086898000 11.086898005 29.052414000 0.104150009 0.104150009 0.034420548
position of ions in fractional coordinates (direct lattice)
0.668807890 0.667886070 0.002554510
0.417821320 0.918221600 0.002036090
0.418926630 0.666954490 0.003521410
0.169027920 0.917762100 0.002563290
0.919235420 0.416652130 0.002257690
0.919282530 0.167752630 0.003069500
0.668131270 0.417476140 0.003549260
0.169545900 0.168549320 0.000285250
0.918945530 0.917602540 0.002325340
0.918721680 0.667445910 0.002093030
0.668943530 0.917504490 0.002307490
0.168909330 0.667627650 0.002507490
0.669046080 0.167101350 0.002904020
0.418962880 0.417464890 0.003314230
0.417938880 0.167402370 0.002528980
0.168615240 0.417130460 0.002241050
0.750058920 0.750337070 0.080989530
0.752056740 0.499382420 0.081865070
0.498348640 0.753723700 0.081496490
0.000521120 0.501446870 0.081096950
0.499992610 0.001816160 0.080984860
0.250333410 0.252316390 0.081286800
0.249089880 0.004392930 0.080735530
0.001137440 0.251745420 0.081374300
0.501248950 0.502117610 0.082926930
0.250766220 0.753420980 0.082080680
0.250190680 0.502583070 0.080674020
0.000503350 0.750778320 0.080767940
0.751497690 0.252277450 0.082742390
0.750327700 0.000714950 0.081179850
0.502067940 0.250762470 0.081048300
0.000050500 0.001806460 0.081181620
0.333640400 0.336813550 0.158154660
0.082522550 0.585539910 0.158785020
0.082074910 0.335026310 0.159015740
0.833986640 0.585078020 0.158883090
0.580694610 0.087412760 0.159047320
0.581885930 0.837431750 0.158580540
0.331203250 0.085901230 0.158861380
0.831689980 0.836149960 0.158827470
0.584117860 0.586564760 0.161228030
0.582686180 0.337654430 0.160953860
0.332671730 0.586223040 0.159631810
0.825870850 0.339358560 0.163412010
0.335171720 0.830949630 0.161445540
0.082343640 0.085942580 0.158936340
0.082056460 0.836324740 0.158692690
0.832458930 0.086070050 0.159113990
0.400140930 0.407972880 0.236608450
0.413204230 0.163770600 0.239140990
0.159175320 0.421114130 0.239164460
0.666296640 0.166704130 0.237921060
0.157907450 0.673246340 0.237719670
0.914335830 0.920571920 0.238344790
0.913973710 0.671755580 0.238136170
0.662477480 0.922820910 0.238122110
0.163943640 0.168569690 0.238650330
0.911973400 0.420791110 0.238097660
0.913697150 0.171371540 0.238585490
0.658802030 0.416988860 0.249045390
0.414033820 0.919470090 0.238252130
0.402028000 0.681428280 0.239157390
0.165364040 0.918651210 0.238675190
0.667430080 0.671284950 0.237205540
0.512073370 0.551404110 0.297704490
0.422854960 0.375662320 0.521513360
0.564256530 0.381247170 0.506461740
0.443839220 0.446752510 0.309656710
0.561460600 0.586309360 0.346146200
0.460842210 0.436184490 0.527250250
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)
0.030065518 -0.017358334 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716670 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716670 0.034716670 0.034420548
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 1 2 3
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 32.07 1.00 16.00
Ionic Valenz
ZVAL = 10.00 6.00 1.00 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; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.57E-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 13.100929 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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 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
11.086898000 0.000000000 0.000000000 0.090196555 -0.052075002 0.000000000
5.543448780 9.601535450 0.000000000 0.000000000 0.104150009 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
11.086898000 11.086898005 29.052414000 0.104150009 0.104150009 0.034420548
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735834 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 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)
0.66880789 0.66788607 0.00255451
0.41782132 0.91822160 0.00203609
0.41892663 0.66695449 0.00352141
0.16902792 0.91776210 0.00256329
0.91923542 0.41665213 0.00225769
0.91928253 0.16775263 0.00306950
0.66813127 0.41747614 0.00354926
0.16954590 0.16854932 0.00028525
0.91894553 0.91760254 0.00232534
0.91872168 0.66744591 0.00209303
0.66894353 0.91750449 0.00230749
0.16890933 0.66762765 0.00250749
0.66904608 0.16710135 0.00290402
0.41896288 0.41746489 0.00331423
0.41793888 0.16740237 0.00252898
0.16861524 0.41713046 0.00224105
0.75005892 0.75033707 0.08098953
0.75205674 0.49938242 0.08186507
0.49834864 0.75372370 0.08149649
0.00052112 0.50144687 0.08109695
0.49999261 0.00181616 0.08098486
0.25033341 0.25231639 0.08128680
0.24908988 0.00439293 0.08073553
0.00113744 0.25174542 0.08137430
0.50124895 0.50211761 0.08292693
0.25076622 0.75342098 0.08208068
0.25019068 0.50258307 0.08067402
0.00050335 0.75077832 0.08076794
0.75149769 0.25227745 0.08274239
0.75032770 0.00071495 0.08117985
0.50206794 0.25076247 0.08104830
0.00005050 0.00180646 0.08118162
0.33364040 0.33681355 0.15815466
0.08252255 0.58553991 0.15878502
0.08207491 0.33502631 0.15901574
0.83398664 0.58507802 0.15888309
0.58069461 0.08741276 0.15904732
0.58188593 0.83743175 0.15858054
0.33120325 0.08590123 0.15886138
0.83168998 0.83614996 0.15882747
0.58411786 0.58656476 0.16122803
0.58268618 0.33765443 0.16095386
0.33267173 0.58622304 0.15963181
0.82587085 0.33935856 0.16341201
0.33517172 0.83094963 0.16144554
0.08234364 0.08594258 0.15893634
0.08205646 0.83632474 0.15869269
0.83245893 0.08607005 0.15911399
0.40014093 0.40797288 0.23660845
0.41320423 0.16377060 0.23914099
0.15917532 0.42111413 0.23916446
0.66629664 0.16670413 0.23792106
0.15790745 0.67324634 0.23771967
0.91433583 0.92057192 0.23834479
0.91397371 0.67175558 0.23813617
0.66247748 0.92282091 0.23812211
0.16394364 0.16856969 0.23865033
0.91197340 0.42079111 0.23809766
0.91369715 0.17137154 0.23858549
0.65880203 0.41698886 0.24904539
0.41403382 0.91947009 0.23825213
0.40202800 0.68142828 0.23915739
0.16536404 0.91865121 0.23867519
0.66743008 0.67128495 0.23720554
0.51207337 0.55140411 0.29770449
0.42285496 0.37566232 0.52151336
0.56425653 0.38124717 0.50646174
0.44383922 0.44675251 0.30965671
0.56146060 0.58630936 0.34614620
0.46084221 0.43618449 0.52725025
position of ions in cartesian coordinates (Angst):
11.11739708 6.41273178 0.07421468
9.72245677 8.81633724 0.05915333
8.34182487 6.40378718 0.10230546
6.96156250 8.81192534 0.07446976
12.50115908 4.00050020 0.06559134
11.12191976 1.61068282 0.08917638
9.72176084 4.00841196 0.10311457
2.81408262 1.61833227 0.00828720
15.27493804 8.81039332 0.06755674
13.88572577 6.40850557 0.06080757
12.50264783 8.80945189 0.06703815
5.57364019 6.41025055 0.07284864
8.34396342 1.60442954 0.08436879
6.95919395 4.00830394 0.09628638
5.56163220 1.60731979 0.07347297
4.18176131 4.00509290 0.06510791
12.47528186 7.20438798 2.35294136
11.10627723 4.79483801 2.37837791
9.70336927 7.23690483 2.36766977
2.78552264 4.81465990 2.35606217
5.55343486 0.01743792 2.35280568
4.17412397 2.42262476 2.36157777
2.78598607 0.04217887 2.34556204
1.40814852 2.41714257 2.36411985
8.34075923 4.82110003 2.40922750
6.95677012 7.23399825 2.38464190
5.55988206 4.82556916 2.34377503
4.16748175 7.20862465 2.34650363
9.73026536 2.42225088 2.40386617
8.32276997 0.00686462 2.35847061
6.95646495 2.40770475 2.35464877
0.01057391 0.01734479 2.35852203
5.56614575 3.23392724 4.59477466
4.16082959 5.62208220 4.61308814
2.76715734 3.21676699 4.61979111
12.48967485 5.61764735 4.61593731
6.92267007 0.83929671 4.62070859
11.09356997 8.04063063 4.60714750
4.14820572 0.82478371 4.61530658
13.85601645 8.02832348 4.61432141
9.72764684 5.63192234 4.68406348
8.33195228 3.24200098 4.67609818
6.93799493 5.62864130 4.63768943
11.03756267 3.25836324 4.74751337
8.32234138 7.97839233 4.69038267
1.38935383 0.82518073 4.61748435
5.54587496 8.03000164 4.61040573
9.70651216 0.82640464 4.62264551
6.69789844 3.91716607 6.87404665
5.48900708 1.57244922 6.94762305
4.09918515 4.04334225 6.94830491
8.31127869 1.60061561 6.91218113
5.48281039 6.46419860 6.90633027
15.24029137 8.83890392 6.92449151
13.85697595 6.44988502 6.91843060
12.46043070 8.86049768 6.91802212
2.75208386 1.61852785 6.93336819
12.44359003 4.04024076 6.91731179
11.08005646 1.64542992 6.93148443
9.61562730 4.00373332 7.23536978
9.68738608 8.82832466 6.92179952
8.23470620 6.54275779 6.94809951
6.92587017 8.82046216 6.93409043
11.12096296 6.44536624 6.89139355
8.73398566 5.29432611 8.64903409
6.77061464 3.60693508 15.15122204
8.36927875 3.66055822 14.71393615
7.39734982 4.28951006 8.99627494
9.47503231 5.62947010 10.05638271
7.52727696 4.18804084 15.31789254
--------------------------------------------------------------------------------------------------------
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 4796 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8816
total energy-change (2. order) : 0.4158277E+04 (-0.2500396E+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 = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -400317.03961740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.68127796
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00393660
eigenvalues EBANDS = 2475.78832026
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4158.27747088 eV
energy without entropy = 4158.28140748 energy(sigma->0) = 4158.27878308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.4257468E+04 (-0.3855231E+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 = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -400317.03961740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.68127796
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00270677
eigenvalues EBANDS = -1781.68081441
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19043395 eV
energy without entropy = -99.18772718 energy(sigma->0) = -99.18953170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.3155044E+03 (-0.2940801E+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 = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -400317.03961740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.68127796
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00337713
eigenvalues EBANDS = -2097.19127075
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69480640 eV
energy without entropy = -414.69818352 energy(sigma->0) = -414.69593211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8681139E+01 (-0.8547754E+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 = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -400317.03961740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.68127796
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00489298
eigenvalues EBANDS = -2105.87392605
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.37594584 eV
energy without entropy = -423.38083883 energy(sigma->0) = -423.37757684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.2754989E+00 (-0.2744821E+00)
number of electron 666.0000010 magnetization 66.9196202
augmentation part 187.4937098 magnetization 52.3817432
Broyden mixing:
rms(total) = 0.95582E+01 rms(broyden)= 0.95579E+01
rms(prec ) = 0.96332E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -400317.03961740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.68127796
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00491671
eigenvalues EBANDS = -2106.14944870
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.65144477 eV
energy without entropy = -423.65636148 energy(sigma->0) = -423.65308367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9472
total energy-change (2. order) : 0.4643106E+02 (-0.9395571E+01)
number of electron 666.0000010 magnetization 64.1229182
augmentation part 198.2410376 magnetization 47.7807733
Broyden mixing:
rms(total) = 0.68798E+01 rms(broyden)= 0.68793E+01
rms(prec ) = 0.71177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399488.46311536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.41255791
PAW double counting = 51371.94331473 -49662.06970691
entropy T*S EENTRO = 0.00588513
eigenvalues EBANDS = -2798.23818537
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.22038273 eV
energy without entropy = -377.22626786 energy(sigma->0) = -377.22234444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9726
total energy-change (2. order) :-0.8151681E+02 (-0.1255338E+02)
number of electron 666.0000010 magnetization 60.7527753
augmentation part 193.9108506 magnetization 49.5121956
Broyden mixing:
rms(total) = 0.85523E+01 rms(broyden)= 0.85519E+01
rms(prec ) = 0.94310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8535
1.3702 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -400314.34739946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.48800516
PAW double counting = 55282.21555429 -53608.13564795
entropy T*S EENTRO = -0.00180049
eigenvalues EBANDS = -2005.14476907
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.73719039 eV
energy without entropy = -458.73538990 energy(sigma->0) = -458.73659023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9729
total energy-change (2. order) : 0.7899157E+02 (-0.5681575E+01)
number of electron 666.0000011 magnetization 58.2142252
augmentation part 200.2347417 magnetization 44.5871379
Broyden mixing:
rms(total) = 0.39454E+01 rms(broyden)= 0.39451E+01
rms(prec ) = 0.45631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9579
2.0062 0.5766 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399727.10148747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.44335181
PAW double counting = 58845.11888018 -57209.34421341
entropy T*S EENTRO = -0.00440294
eigenvalues EBANDS = -2482.04661767
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.74562237 eV
energy without entropy = -379.74121943 energy(sigma->0) = -379.74415472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10001
total energy-change (2. order) :-0.7286125E+02 (-0.3772395E+01)
number of electron 666.0000010 magnetization 56.8163839
augmentation part 197.3879354 magnetization 44.9732390
Broyden mixing:
rms(total) = 0.75100E+01 rms(broyden)= 0.75098E+01
rms(prec ) = 0.10216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8312
2.2431 0.6287 0.3056 0.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399754.62522807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.41296181
PAW double counting = 60445.44249159 -58823.05012899
entropy T*S EENTRO = -0.00695983
eigenvalues EBANDS = -2511.96887871
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.60687507 eV
energy without entropy = -452.59991524 energy(sigma->0) = -452.60455513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9911
total energy-change (2. order) : 0.8133135E+02 (-0.1640161E+01)
number of electron 666.0000010 magnetization 55.6292836
augmentation part 200.2254944 magnetization 41.8982675
Broyden mixing:
rms(total) = 0.31691E+01 rms(broyden)= 0.31687E+01
rms(prec ) = 0.34927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7420
2.1616 0.5868 0.5868 0.2394 0.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399854.38048494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.96543151
PAW double counting = 61199.14605590 -59583.86350550
entropy T*S EENTRO = 0.00530867
eigenvalues EBANDS = -2327.33720066
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.27552790 eV
energy without entropy = -371.28083656 energy(sigma->0) = -371.27729745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9822
total energy-change (2. order) : 0.6225461E+01 (-0.6912546E+00)
number of electron 666.0000010 magnetization 54.8167226
augmentation part 200.2710081 magnetization 40.3715176
Broyden mixing:
rms(total) = 0.17811E+01 rms(broyden)= 0.17809E+01
rms(prec ) = 0.19892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6795
2.0612 0.6241 0.6241 0.3860 0.2486 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399785.98957863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.80717502
PAW double counting = 60867.38801825 -59248.02829683
entropy T*S EENTRO = -0.00266345
eigenvalues EBANDS = -2393.41358860
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.05006710 eV
energy without entropy = -365.04740365 energy(sigma->0) = -365.04917929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10021
total energy-change (2. order) :-0.2081698E+01 (-0.3349583E+00)
number of electron 666.0000010 magnetization 53.4625954
augmentation part 200.2118469 magnetization 39.0262655
Broyden mixing:
rms(total) = 0.15822E+01 rms(broyden)= 0.15821E+01
rms(prec ) = 0.16677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6687
2.0224 0.7411 0.7411 0.5713 0.2368 0.2368 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399757.48380064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.90673280
PAW double counting = 60570.26643794 -58947.55795593
entropy T*S EENTRO = -0.00233861
eigenvalues EBANDS = -2425.44970738
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.13176469 eV
energy without entropy = -367.12942608 energy(sigma->0) = -367.13098515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10019
total energy-change (2. order) :-0.2186158E+01 (-0.1351525E+00)
number of electron 666.0000010 magnetization 51.3646308
augmentation part 200.0720169 magnetization 36.9315923
Broyden mixing:
rms(total) = 0.13071E+01 rms(broyden)= 0.13071E+01
rms(prec ) = 0.14069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6794
2.0583 0.8621 0.8621 0.6792 0.3564 0.2739 0.1321 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399760.79387591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.12301030
PAW double counting = 60476.30830703 -58852.59415198
entropy T*S EENTRO = 0.00316188
eigenvalues EBANDS = -2423.55324085
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.31792239 eV
energy without entropy = -369.32108427 energy(sigma->0) = -369.31897635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9999
total energy-change (2. order) :-0.1335950E+01 (-0.8758006E-01)
number of electron 666.0000010 magnetization 48.4893624
augmentation part 199.9182857 magnetization 34.1364323
Broyden mixing:
rms(total) = 0.10740E+01 rms(broyden)= 0.10740E+01
rms(prec ) = 0.11338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
2.1365 1.0298 1.0298 0.7324 0.5379 0.1318 0.2736 0.2533 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399779.38842677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.16509141
PAW double counting = 60513.44681051 -58890.41565623
entropy T*S EENTRO = -0.00237346
eigenvalues EBANDS = -2404.64818502
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.65387243 eV
energy without entropy = -370.65149897 energy(sigma->0) = -370.65308128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10142
total energy-change (2. order) :-0.2960892E+01 (-0.6970083E-01)
number of electron 666.0000010 magnetization 45.7072742
augmentation part 199.6818148 magnetization 31.8303453
Broyden mixing:
rms(total) = 0.84087E+00 rms(broyden)= 0.84084E+00
rms(prec ) = 0.87631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
2.1349 1.2216 1.2216 0.7573 0.4996 0.4996 0.1319 0.2631 0.2631 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399814.19439976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.84652212
PAW double counting = 60528.95835024 -58906.69400985
entropy T*S EENTRO = -0.00133717
eigenvalues EBANDS = -2369.71875742
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.61476472 eV
energy without entropy = -373.61342755 energy(sigma->0) = -373.61431899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) :-0.3041155E+01 (-0.7680351E-01)
number of electron 666.0000010 magnetization 42.5564590
augmentation part 199.5349013 magnetization 29.3626195
Broyden mixing:
rms(total) = 0.83854E+00 rms(broyden)= 0.83852E+00
rms(prec ) = 0.88272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7422
2.0205 2.0205 1.0298 0.7763 0.6027 0.6027 0.1319 0.2853 0.2057 0.2519
0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399830.19435434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.91340765
PAW double counting = 60439.32672021 -58816.85545021
entropy T*S EENTRO = -0.00272541
eigenvalues EBANDS = -2355.03238501
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.65591998 eV
energy without entropy = -376.65319457 energy(sigma->0) = -376.65501151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10850
total energy-change (2. order) :-0.2886750E+01 (-0.8474451E-01)
number of electron 666.0000010 magnetization 39.9618572
augmentation part 199.3921489 magnetization 27.3495013
Broyden mixing:
rms(total) = 0.69193E+00 rms(broyden)= 0.69191E+00
rms(prec ) = 0.73012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7638
2.2904 2.2904 1.0166 0.7352 0.6711 0.6711 0.4095 0.1319 0.2659 0.2659
0.2089 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399837.17749510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.15454636
PAW double counting = 60299.99505847 -58676.90236060
entropy T*S EENTRO = -0.00075881
eigenvalues EBANDS = -2349.80052786
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.54267039 eV
energy without entropy = -379.54191159 energy(sigma->0) = -379.54241746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10927
total energy-change (2. order) :-0.2811002E+01 (-0.7354646E-01)
number of electron 666.0000010 magnetization 36.5754765
augmentation part 199.3286918 magnetization 24.7224363
Broyden mixing:
rms(total) = 0.56650E+00 rms(broyden)= 0.56649E+00
rms(prec ) = 0.59508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7843
2.4874 2.4874 0.7916 0.7916 0.8609 0.8609 0.5189 0.1319 0.3331 0.2609
0.2609 0.2097 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399833.68834495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.27058259
PAW double counting = 60180.52784962 -58556.81958430
entropy T*S EENTRO = -0.00909923
eigenvalues EBANDS = -2354.82394319
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.35367233 eV
energy without entropy = -382.34457309 energy(sigma->0) = -382.35063925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11606
total energy-change (2. order) :-0.3953864E+01 (-0.1156374E+00)
number of electron 666.0000010 magnetization 32.9589845
augmentation part 199.3262052 magnetization 22.5158942
Broyden mixing:
rms(total) = 0.54018E+00 rms(broyden)= 0.54017E+00
rms(prec ) = 0.55299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8054
2.6451 2.6451 1.0973 1.0973 0.7197 0.7197 0.4899 0.4899 0.1319 0.3026
0.2632 0.2632 0.2105 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399817.34515023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.55953282
PAW double counting = 60060.27349514 -58435.92032749
entropy T*S EENTRO = -0.01198910
eigenvalues EBANDS = -2373.05196493
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.30753665 eV
energy without entropy = -386.29554755 energy(sigma->0) = -386.30354028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11437
total energy-change (2. order) :-0.3098625E+01 (-0.8885711E-01)
number of electron 666.0000010 magnetization 28.4970835
augmentation part 199.3084520 magnetization 19.4795826
Broyden mixing:
rms(total) = 0.53260E+00 rms(broyden)= 0.53259E+00
rms(prec ) = 0.54652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8232
3.0386 2.6244 1.2609 1.2609 0.7068 0.7068 0.5129 0.5129 0.1319 0.3343
0.3343 0.2561 0.2561 0.2107 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399803.41002599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.29449867
PAW double counting = 60022.06459301 -58397.82433893
entropy T*S EENTRO = -0.01228253
eigenvalues EBANDS = -2387.70747346
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.40616209 eV
energy without entropy = -389.39387956 energy(sigma->0) = -389.40206791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11901
total energy-change (2. order) :-0.3150156E+01 (-0.9939675E-01)
number of electron 666.0000010 magnetization 21.9075590
augmentation part 199.2906247 magnetization 14.5997046
Broyden mixing:
rms(total) = 0.54757E+00 rms(broyden)= 0.54756E+00
rms(prec ) = 0.56899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
4.1973 2.3887 1.4292 1.4292 0.7687 0.7687 0.5730 0.5730 0.5102 0.1319
0.3272 0.2592 0.2592 0.2001 0.2067 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399783.69146824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.84943492
PAW double counting = 59973.90444108 -58349.74783915
entropy T*S EENTRO = -0.01564875
eigenvalues EBANDS = -2408.04410540
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.55631840 eV
energy without entropy = -392.54066965 energy(sigma->0) = -392.55110215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12754
total energy-change (2. order) :-0.2923609E+01 (-0.1474026E+00)
number of electron 666.0000010 magnetization 16.1282450
augmentation part 199.2844493 magnetization 11.3145342
Broyden mixing:
rms(total) = 0.54430E+00 rms(broyden)= 0.54428E+00
rms(prec ) = 0.56115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9612
5.4834 2.3072 1.5723 1.5723 0.8525 0.8525 0.6290 0.6290 0.5518 0.3499
0.1319 0.2908 0.2607 0.2607 0.2092 0.2016 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399755.14120738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.48888369
PAW double counting = 59907.42276352 -58283.38560016
entropy T*S EENTRO = -0.01137607
eigenvalues EBANDS = -2437.04225811
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.47992739 eV
energy without entropy = -395.46855131 energy(sigma->0) = -395.47613536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11690
total energy-change (2. order) :-0.1305659E+01 (-0.8187015E-01)
number of electron 666.0000010 magnetization 11.8574151
augmentation part 199.2704973 magnetization 8.9598695
Broyden mixing:
rms(total) = 0.47583E+00 rms(broyden)= 0.47581E+00
rms(prec ) = 0.48632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0798
7.7115 2.2665 1.6927 1.6927 0.9251 0.9251 0.6639 0.6639 0.5720 0.4174
0.1319 0.3497 0.3045 0.2608 0.2608 0.2106 0.2004 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399728.13809322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.41446631
PAW double counting = 59867.06312019 -58243.12776091
entropy T*S EENTRO = 0.00232337
eigenvalues EBANDS = -2464.18850905
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.78558617 eV
energy without entropy = -396.78790955 energy(sigma->0) = -396.78636063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.7516841E+00 (-0.3252649E-01)
number of electron 666.0000010 magnetization 8.8001217
augmentation part 199.2708820 magnetization 6.8401623
Broyden mixing:
rms(total) = 0.41384E+00 rms(broyden)= 0.41383E+00
rms(prec ) = 0.42699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
11.1307 2.1543 1.7464 1.7464 0.9957 0.9957 0.6915 0.6915 0.6202 0.4676
0.4676 0.1319 0.3194 0.2607 0.2607 0.2567 0.2103 0.2003 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399706.02536978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.72976134
PAW double counting = 59849.00686263 -58225.12230965
entropy T*S EENTRO = 0.00947560
eigenvalues EBANDS = -2486.32455750
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.53727023 eV
energy without entropy = -397.54674582 energy(sigma->0) = -397.54042876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.9749368E+00 (-0.1856459E-01)
number of electron 666.0000010 magnetization 7.4096159
augmentation part 199.2789726 magnetization 6.0223668
Broyden mixing:
rms(total) = 0.40473E+00 rms(broyden)= 0.40473E+00
rms(prec ) = 0.42559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3075
13.2205 2.0770 1.7516 1.7516 1.0893 1.0893 0.7125 0.7125 0.6364 0.5121
0.5121 0.1319 0.3315 0.2869 0.2615 0.2615 0.2137 0.2130 0.2002 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399686.02509783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.76771310
PAW double counting = 59860.40076655 -58236.68646111
entropy T*S EENTRO = 0.00819503
eigenvalues EBANDS = -2506.16618991
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.51220704 eV
energy without entropy = -398.52040207 energy(sigma->0) = -398.51493872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.3844252E+00 (-0.7439714E-02)
number of electron 666.0000010 magnetization 6.0641603
augmentation part 199.2978386 magnetization 4.8806484
Broyden mixing:
rms(total) = 0.32412E+00 rms(broyden)= 0.32412E+00
rms(prec ) = 0.33791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
15.5628 1.9646 1.8270 1.8270 1.2258 1.2258 0.7555 0.7555 0.6145 0.5819
0.5819 0.3729 0.1319 0.3153 0.2647 0.2647 0.2574 0.2106 0.2005 0.1868
0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399672.18903752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.29767811
PAW double counting = 59882.13040399 -58258.61409712
entropy T*S EENTRO = 0.00785586
eigenvalues EBANDS = -2519.71830264
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.89663220 eV
energy without entropy = -398.90448806 energy(sigma->0) = -398.89925082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) :-0.5935335E+00 (-0.4939913E-02)
number of electron 666.0000010 magnetization 4.3910232
augmentation part 199.3249405 magnetization 3.4293496
Broyden mixing:
rms(total) = 0.23837E+00 rms(broyden)= 0.23837E+00
rms(prec ) = 0.25128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
18.0079 2.0754 2.0754 1.9193 1.3015 1.3015 0.7988 0.7988 0.6259 0.6259
0.5758 0.4990 0.3642 0.1319 0.3097 0.2608 0.2608 0.2546 0.2105 0.2003
0.1856 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399653.03431187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.52976387
PAW double counting = 59930.38638173 -58307.24140871
entropy T*S EENTRO = 0.00740279
eigenvalues EBANDS = -2538.32686066
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.49016571 eV
energy without entropy = -399.49756850 energy(sigma->0) = -399.49263331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.6873668E+00 (-0.4584673E-02)
number of electron 666.0000010 magnetization 2.8977192
augmentation part 199.3669692 magnetization 2.2043955
Broyden mixing:
rms(total) = 0.17127E+00 rms(broyden)= 0.17126E+00
rms(prec ) = 0.18616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
20.7393 2.2465 2.2465 1.7875 1.4232 1.4232 0.8457 0.8457 0.6867 0.6867
0.5705 0.5705 0.3995 0.1319 0.3187 0.2939 0.2614 0.2614 0.2504 0.2105
0.2004 0.1855 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399624.62444711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.62794757
PAW double counting = 59980.93258363 -58358.07007447
entropy T*S EENTRO = 0.00467092
eigenvalues EBANDS = -2566.23708018
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.17753252 eV
energy without entropy = -400.18220344 energy(sigma->0) = -400.17908949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3449019E+00 (-0.2874705E-02)
number of electron 666.0000010 magnetization 2.3603828
augmentation part 199.4034445 magnetization 1.9664732
Broyden mixing:
rms(total) = 0.11417E+00 rms(broyden)= 0.11416E+00
rms(prec ) = 0.12325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6032
21.7565 2.3550 2.3550 1.5833 1.5833 1.4513 0.8731 0.8731 0.7199 0.7199
0.6023 0.5352 0.4765 0.3486 0.1319 0.3087 0.2686 0.2606 0.2606 0.2450
0.2105 0.2003 0.1854 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399600.72700202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.10220801
PAW double counting = 60012.51506775 -58389.82081325
entropy T*S EENTRO = 0.00444549
eigenvalues EBANDS = -2589.78520754
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.52243443 eV
energy without entropy = -400.52687991 energy(sigma->0) = -400.52391625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10010
total energy-change (2. order) :-0.2220559E+00 (-0.1152962E-02)
number of electron 666.0000010 magnetization 2.0252829
augmentation part 199.4219875 magnetization 1.7334155
Broyden mixing:
rms(total) = 0.94824E-01 rms(broyden)= 0.94821E-01
rms(prec ) = 0.10155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5809
22.1889 2.4300 2.4300 1.6801 1.6801 1.2519 0.9047 0.9047 0.7458 0.7458
0.6204 0.5447 0.5447 0.3687 0.1319 0.3157 0.2888 0.2611 0.2611 0.2515
0.2105 0.2008 0.2038 0.1854 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399589.98012882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.81510570
PAW double counting = 60025.38926877 -58402.74250975
entropy T*S EENTRO = 0.00393181
eigenvalues EBANDS = -2600.41902519
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.74449035 eV
energy without entropy = -400.74842215 energy(sigma->0) = -400.74580095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10074
total energy-change (2. order) :-0.1448243E+00 (-0.5481393E-03)
number of electron 666.0000010 magnetization 1.6507821
augmentation part 199.4242434 magnetization 1.4238713
Broyden mixing:
rms(total) = 0.66750E-01 rms(broyden)= 0.66749E-01
rms(prec ) = 0.70066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
22.5425 2.5389 2.5389 1.7114 1.7114 1.1541 1.0018 1.0018 0.7765 0.7765
0.6061 0.6061 0.6079 0.4461 0.3684 0.1319 0.3088 0.2827 0.2605 0.2605
0.2480 0.2105 0.2004 0.1711 0.1857 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399582.81279979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.64457201
PAW double counting = 60030.19268312 -58407.53051678
entropy T*S EENTRO = 0.00300997
eigenvalues EBANDS = -2607.57513034
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.88931469 eV
energy without entropy = -400.89232466 energy(sigma->0) = -400.89031801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.1868523E+00 (-0.7887402E-03)
number of electron 666.0000010 magnetization 1.0972400
augmentation part 199.4234249 magnetization 0.9358842
Broyden mixing:
rms(total) = 0.60052E-01 rms(broyden)= 0.60051E-01
rms(prec ) = 0.64024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
22.9830 2.6751 2.6751 1.8622 1.3986 1.3986 1.2320 1.1029 0.8002 0.8002
0.6880 0.6880 0.5557 0.5557 0.3837 0.1319 0.3195 0.3020 0.2607 0.2607
0.2624 0.2461 0.2105 0.2004 0.1855 0.1729 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399572.90714140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.43947217
PAW double counting = 60036.41003429 -58413.69162999
entropy T*S EENTRO = 0.00305801
eigenvalues EBANDS = -2617.51882717
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.07616695 eV
energy without entropy = -401.07922496 energy(sigma->0) = -401.07718629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11418
total energy-change (2. order) :-0.1697754E+00 (-0.1152372E-02)
number of electron 666.0000010 magnetization 0.7930864
augmentation part 199.4185971 magnetization 0.7284328
Broyden mixing:
rms(total) = 0.49383E-01 rms(broyden)= 0.49382E-01
rms(prec ) = 0.52713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5655
23.1998 2.6484 2.6484 2.4835 1.5004 1.5004 1.0860 1.0860 0.8027 0.8027
0.7168 0.7168 0.5661 0.5661 0.4419 0.3648 0.1319 0.3059 0.3059 0.2612
0.2612 0.2558 0.2418 0.2105 0.2004 0.1855 0.1729 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399560.46314142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.24101420
PAW double counting = 60043.11346275 -58420.33584495
entropy T*S EENTRO = 0.00272405
eigenvalues EBANDS = -2629.99302411
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.24594236 eV
energy without entropy = -401.24866641 energy(sigma->0) = -401.24685038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.1025537E+00 (-0.5174923E-03)
number of electron 666.0000010 magnetization 0.5304921
augmentation part 199.4197738 magnetization 0.5166139
Broyden mixing:
rms(total) = 0.46559E-01 rms(broyden)= 0.46558E-01
rms(prec ) = 0.50018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
23.3320 3.2569 2.5029 2.5029 1.5828 1.5828 1.0966 0.8580 0.8580 0.7971
0.7971 0.6842 0.6842 0.5897 0.5293 0.3812 0.1319 0.3164 0.3164 0.2617
0.2617 0.2632 0.2472 0.2105 0.2004 0.2242 0.1855 0.1727 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399554.29422403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.12565043
PAW double counting = 60038.27298643 -58415.43418517
entropy T*S EENTRO = 0.00292529
eigenvalues EBANDS = -2636.21051618
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.34849609 eV
energy without entropy = -401.35142138 energy(sigma->0) = -401.34947119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.9015410E-01 (-0.5165483E-03)
number of electron 666.0000010 magnetization 0.1952665
augmentation part 199.4217183 magnetization 0.2211958
Broyden mixing:
rms(total) = 0.44586E-01 rms(broyden)= 0.44585E-01
rms(prec ) = 0.47943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
23.4468 3.9386 2.4724 2.4724 1.6454 1.6454 1.1685 1.0137 1.0137 0.7919
0.7919 0.6710 0.6710 0.5635 0.5635 0.4117 0.3587 0.1319 0.3052 0.3052
0.2608 0.2608 0.2562 0.2443 0.2105 0.2004 0.1863 0.1849 0.1723 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399547.65055835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.01686255
PAW double counting = 60037.63247683 -58414.76325248
entropy T*S EENTRO = 0.00273109
eigenvalues EBANDS = -2642.86577697
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.43865019 eV
energy without entropy = -401.44138128 energy(sigma->0) = -401.43956056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12145
total energy-change (2. order) :-0.1067377E+00 (-0.9766283E-03)
number of electron 666.0000010 magnetization 0.0932242
augmentation part 199.4249258 magnetization 0.1653253
Broyden mixing:
rms(total) = 0.33960E-01 rms(broyden)= 0.33959E-01
rms(prec ) = 0.35892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5630
23.5110 4.8690 2.4577 2.4577 1.6351 1.6351 1.2147 1.2147 1.1739 0.8037
0.8037 0.7143 0.7143 0.5805 0.5805 0.4995 0.3784 0.1319 0.3362 0.3063
0.2986 0.2611 0.2611 0.2537 0.2433 0.2105 0.2004 0.1855 0.1775 0.1721
0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399538.65172478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.88651537
PAW double counting = 60038.59968978 -58415.71332070
entropy T*S EENTRO = 0.00309828
eigenvalues EBANDS = -2651.85851295
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.54538787 eV
energy without entropy = -401.54848615 energy(sigma->0) = -401.54642063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11974
total energy-change (2. order) :-0.7205157E-01 (-0.6812854E-03)
number of electron 666.0000010 magnetization 0.0737585
augmentation part 199.4256238 magnetization 0.1383785
Broyden mixing:
rms(total) = 0.26314E-01 rms(broyden)= 0.26314E-01
rms(prec ) = 0.27602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
23.5792 5.9912 2.4882 2.4882 1.9787 1.4375 1.4375 1.3557 1.0394 0.8112
0.8112 0.7584 0.7584 0.6091 0.5651 0.5651 0.4212 0.3813 0.1319 0.3130
0.3130 0.2808 0.2610 0.2610 0.2541 0.2421 0.2105 0.2004 0.1855 0.1775
0.1720 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399532.82720882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.80608937
PAW double counting = 60041.48367926 -58418.60730762
entropy T*S EENTRO = 0.00286182
eigenvalues EBANDS = -2657.66442058
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.61743944 eV
energy without entropy = -401.62030126 energy(sigma->0) = -401.61839338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11569
total energy-change (2. order) :-0.6376335E-01 (-0.4337887E-03)
number of electron 666.0000010 magnetization 0.0604523
augmentation part 199.4238777 magnetization 0.0995024
Broyden mixing:
rms(total) = 0.18266E-01 rms(broyden)= 0.18265E-01
rms(prec ) = 0.19915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5875
23.6361 6.7485 2.5507 2.5507 2.1711 1.4860 1.4860 1.2555 0.9815 0.8060
0.8060 0.7930 0.7930 0.7013 0.5903 0.5903 0.5121 0.4049 0.3592 0.1319
0.3113 0.3113 0.2775 0.2610 0.2610 0.2526 0.2424 0.2105 0.2004 0.1855
0.1773 0.1720 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399529.46241189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.74469804
PAW double counting = 60040.53474555 -58417.65255687
entropy T*S EENTRO = 0.00296119
eigenvalues EBANDS = -2661.03750595
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.68120278 eV
energy without entropy = -401.68416398 energy(sigma->0) = -401.68218985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10924
total energy-change (2. order) :-0.6190780E-01 (-0.1391503E-03)
number of electron 666.0000010 magnetization 0.0399897
augmentation part 199.4237185 magnetization 0.0636653
Broyden mixing:
rms(total) = 0.12315E-01 rms(broyden)= 0.12314E-01
rms(prec ) = 0.13147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
23.7139 7.9286 2.6930 2.6930 2.1699 1.5236 1.5236 1.0929 1.0929 0.9991
0.7987 0.7987 0.7758 0.7758 0.6742 0.6742 0.5333 0.4712 0.3806 0.1319
0.3416 0.3066 0.3066 0.2721 0.2610 0.2610 0.2524 0.2421 0.2105 0.2004
0.1855 0.1773 0.1720 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399528.09336512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68191211
PAW double counting = 60039.45533811 -58416.57884029
entropy T*S EENTRO = 0.00295197
eigenvalues EBANDS = -2662.39997450
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.74311058 eV
energy without entropy = -401.74606255 energy(sigma->0) = -401.74409457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.7903897E-01 (-0.1129101E-03)
number of electron 666.0000010 magnetization 0.0116547
augmentation part 199.4236729 magnetization 0.0237840
Broyden mixing:
rms(total) = 0.89811E-02 rms(broyden)= 0.89805E-02
rms(prec ) = 0.95793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6433
23.8061 9.4234 2.8236 2.8236 2.1427 1.5312 1.5312 1.3434 1.3434 0.8012
0.8012 0.8444 0.8444 0.7582 0.7582 0.6019 0.5774 0.5465 0.3948 0.3689
0.1319 0.3170 0.3020 0.3020 0.2610 0.2610 0.2658 0.2521 0.2421 0.2105
0.2004 0.1855 0.1698 0.1720 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399527.04476825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.60080903
PAW double counting = 60038.01796606 -58415.14815798
entropy T*S EENTRO = 0.00288005
eigenvalues EBANDS = -2663.43974559
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.82214955 eV
energy without entropy = -401.82502960 energy(sigma->0) = -401.82310956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11002
total energy-change (2. order) :-0.5505257E-01 (-0.6395983E-04)
number of electron 666.0000010 magnetization 0.0108003
augmentation part 199.4244420 magnetization 0.0190267
Broyden mixing:
rms(total) = 0.56477E-02 rms(broyden)= 0.56473E-02
rms(prec ) = 0.61129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
23.8298 10.4300 2.8407 2.8407 2.1168 1.8438 1.4826 1.4826 1.3248 0.9222
0.9222 0.8009 0.8009 0.7419 0.7419 0.6236 0.6236 0.5506 0.4564 0.3858
0.3566 0.1319 0.3100 0.3100 0.2826 0.2611 0.2611 0.2564 0.2533 0.2421
0.2105 0.2004 0.1855 0.1698 0.1720 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399526.39483186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.54462339
PAW double counting = 60037.30481706 -58414.44320594
entropy T*S EENTRO = 0.00297792
eigenvalues EBANDS = -2664.08044982
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.87720212 eV
energy without entropy = -401.88018004 energy(sigma->0) = -401.87819476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9763
total energy-change (2. order) :-0.1389275E-01 (-0.2123078E-04)
number of electron 666.0000010 magnetization 0.0134213
augmentation part 199.4242425 magnetization 0.0172348
Broyden mixing:
rms(total) = 0.41346E-02 rms(broyden)= 0.41343E-02
rms(prec ) = 0.44835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
23.8285 11.0630 2.8655 2.5311 2.5311 2.0840 1.4639 1.4639 1.4014 0.9738
0.9738 0.8001 0.8001 0.7535 0.7535 0.6617 0.6617 0.5301 0.5301 0.3957
0.3827 0.1319 0.3374 0.3081 0.3081 0.2784 0.2610 0.2610 0.2541 0.2502
0.2422 0.2105 0.2004 0.1855 0.1773 0.1720 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399526.49286381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53285137
PAW double counting = 60036.91505762 -58414.05676380
entropy T*S EENTRO = 0.00292517
eigenvalues EBANDS = -2663.98116855
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.89109487 eV
energy without entropy = -401.89402004 energy(sigma->0) = -401.89206993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9331
total energy-change (2. order) :-0.5312947E-02 (-0.1468876E-04)
number of electron 666.0000010 magnetization 0.0087179
augmentation part 199.4238969 magnetization 0.0088202
Broyden mixing:
rms(total) = 0.27130E-02 rms(broyden)= 0.27127E-02
rms(prec ) = 0.30013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
23.8412 11.3911 3.1496 2.5677 2.5677 1.9876 1.6113 1.4616 1.4616 0.9893
0.9893 0.7995 0.7995 0.7532 0.7532 0.6978 0.6978 0.5654 0.5654 0.4707
0.3910 0.3656 0.1319 0.3263 0.3060 0.3060 0.2746 0.2610 0.2610 0.2529
0.2489 0.2421 0.2105 0.2004 0.1855 0.1773 0.1698 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399526.85233151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53075047
PAW double counting = 60036.44801806 -58413.59139101
entropy T*S EENTRO = 0.00295390
eigenvalues EBANDS = -2663.62327487
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.89640782 eV
energy without entropy = -401.89936172 energy(sigma->0) = -401.89739245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8323
total energy-change (2. order) :-0.1894096E-02 (-0.4690843E-05)
number of electron 666.0000010 magnetization 0.0043958
augmentation part 199.4238265 magnetization 0.0043570
Broyden mixing:
rms(total) = 0.20244E-02 rms(broyden)= 0.20242E-02
rms(prec ) = 0.23325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
23.8556 11.5857 3.4351 2.5067 2.5067 2.1141 1.7504 1.4648 1.4648 1.0126
1.0126 0.8014 0.8014 0.8402 0.7609 0.7609 0.6889 0.5984 0.5984 0.5102
0.4142 0.3816 0.3578 0.1319 0.3119 0.3085 0.2980 0.2731 0.2610 0.2610
0.2527 0.2421 0.2479 0.2105 0.2004 0.1855 0.1773 0.1698 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399527.04765057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.52960208
PAW double counting = 60036.79402197 -58413.94110541
entropy T*S EENTRO = 0.00295504
eigenvalues EBANDS = -2663.42499216
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.89830191 eV
energy without entropy = -401.90125696 energy(sigma->0) = -401.89928693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8068
total energy-change (2. order) :-0.1126895E-02 (-0.3989035E-05)
number of electron 666.0000010 magnetization 0.0041974
augmentation part 199.4238414 magnetization 0.0044155
Broyden mixing:
rms(total) = 0.17042E-02 rms(broyden)= 0.17040E-02
rms(prec ) = 0.21209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6300
23.8654 11.6745 3.6828 2.4983 2.4983 2.2835 1.7808 1.4887 1.4887 1.0349
1.0349 1.0230 0.8020 0.8020 0.7599 0.7599 0.6792 0.6201 0.6201 0.5193
0.4892 0.3865 0.3785 0.1319 0.3397 0.3092 0.3092 0.2893 0.2610 0.2610
0.2708 0.2528 0.2421 0.2475 0.2105 0.2004 0.1855 0.1773 0.1698 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399527.29594744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.52965181
PAW double counting = 60036.82239896 -58413.96997552
entropy T*S EENTRO = 0.00293028
eigenvalues EBANDS = -2663.17735404
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.89942881 eV
energy without entropy = -401.90235909 energy(sigma->0) = -401.90040557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7262
total energy-change (2. order) :-0.4276323E-03 (-0.1882165E-05)
number of electron 666.0000010 magnetization 0.0027116
augmentation part 199.4237492 magnetization 0.0025394
Broyden mixing:
rms(total) = 0.12112E-02 rms(broyden)= 0.12109E-02
rms(prec ) = 0.14210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6177
23.8760 11.7079 3.7731 2.5327 2.5327 2.3664 1.9597 1.4997 1.4997 1.0863
1.0863 0.9776 0.8014 0.8014 0.7698 0.7698 0.7564 0.6470 0.6470 0.5323
0.5323 0.4169 0.3881 0.3647 0.1319 0.3279 0.3053 0.3053 0.2810 0.2610
0.2610 0.2678 0.2530 0.2422 0.2472 0.2105 0.2004 0.1855 0.1773 0.1698
0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399527.57170016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53103866
PAW double counting = 60036.50399897 -58413.64935240
entropy T*S EENTRO = 0.00294675
eigenvalues EBANDS = -2662.90565540
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.89985644 eV
energy without entropy = -401.90280319 energy(sigma->0) = -401.90083869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6701
total energy-change (2. order) :-0.2642505E-03 (-0.1266125E-05)
number of electron 666.0000010 magnetization 0.0025612
augmentation part 199.4235645 magnetization 0.0024737
Broyden mixing:
rms(total) = 0.75458E-03 rms(broyden)= 0.75416E-03
rms(prec ) = 0.88794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6076
23.8846 11.7206 3.9074 2.5788 2.5788 2.5016 2.0591 1.5078 1.5078 1.1473
1.1473 0.8844 0.8844 0.8003 0.8003 0.7603 0.7603 0.6823 0.6823 0.5563
0.5563 0.4873 0.4048 0.3832 0.1319 0.3530 0.3172 0.3048 0.3048 0.2783
0.2610 0.2610 0.2637 0.2530 0.2421 0.2469 0.2105 0.2004 0.1855 0.1698
0.1720 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399527.85026389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53214984
PAW double counting = 60036.59307399 -58413.73869851
entropy T*S EENTRO = 0.00293502
eigenvalues EBANDS = -2662.62818426
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90012069 eV
energy without entropy = -401.90305571 energy(sigma->0) = -401.90109903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5659
total energy-change (2. order) :-0.6429224E-04 (-0.6899574E-06)
number of electron 666.0000010 magnetization 0.0018958
augmentation part 199.4233919 magnetization 0.0017474
Broyden mixing:
rms(total) = 0.51777E-03 rms(broyden)= 0.51720E-03
rms(prec ) = 0.61690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5988
23.8893 11.7320 4.0852 2.6858 2.6038 2.6038 2.0567 1.5172 1.5172 1.2265
1.2265 0.9581 0.9581 0.8004 0.8004 0.7485 0.7485 0.6778 0.6564 0.6564
0.5501 0.5501 0.4327 0.3946 0.1319 0.3680 0.3371 0.3160 0.3016 0.3016
0.2004 0.2105 0.2751 0.2610 0.2610 0.2599 0.2529 0.2422 0.2469 0.1855
0.1698 0.1720 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399528.07520889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53313272
PAW double counting = 60036.56275392 -58413.70853422
entropy T*S EENTRO = 0.00293150
eigenvalues EBANDS = -2662.40412714
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90018498 eV
energy without entropy = -401.90311648 energy(sigma->0) = -401.90116215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5125
total energy-change (2. order) :-0.5284564E-04 (-0.4489252E-06)
number of electron 666.0000010 magnetization 0.0022696
augmentation part 199.4233150 magnetization 0.0022146
Broyden mixing:
rms(total) = 0.40136E-03 rms(broyden)= 0.40064E-03
rms(prec ) = 0.47480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5883
23.8888 11.7410 4.3145 2.7593 2.6500 2.6500 1.9906 1.5038 1.5038 1.3086
1.3086 1.0037 1.0037 0.8008 0.8008 0.7917 0.7533 0.7533 0.6595 0.6595
0.5643 0.5643 0.4775 0.4100 0.3796 0.1319 0.3612 0.3281 0.3067 0.3067
0.2951 0.2004 0.2105 0.2740 0.2610 0.2610 0.2594 0.2530 0.2421 0.2468
0.1855 0.1698 0.1720 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399528.24445623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53381495
PAW double counting = 60036.44683272 -58413.59253416
entropy T*S EENTRO = 0.00293590
eigenvalues EBANDS = -2662.23569814
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90023783 eV
energy without entropy = -401.90317373 energy(sigma->0) = -401.90121646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4835
total energy-change (2. order) :-0.6183035E-04 (-0.2945997E-06)
number of electron 666.0000010 magnetization 0.0016382
augmentation part 199.4232366 magnetization 0.0014140
Broyden mixing:
rms(total) = 0.31677E-03 rms(broyden)= 0.31587E-03
rms(prec ) = 0.37014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6317
23.8680 11.6944 4.5360 2.8916 2.4079 2.0962 1.6262 1.6262 1.2297 1.2297
1.0352 1.0352 0.7389 0.7389 0.7427 0.5997 0.5588 0.5588 0.4240 0.4240
0.3796 0.3775 0.3460 0.3446 0.1698 0.1719 0.1763 0.1856 0.1991 0.2043
0.2254 0.3090 0.2461 0.2461 0.2494 0.2539 0.2773 0.2773 0.2843 0.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399528.36908900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53437171
PAW double counting = 60036.32411843 -58413.46956983
entropy T*S EENTRO = 0.00293279
eigenvalues EBANDS = -2662.11193090
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90029966 eV
energy without entropy = -401.90323245 energy(sigma->0) = -401.90127726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4382
total energy-change (2. order) :-0.1083644E-03 (-0.2262989E-06)
number of electron 666.0000010 magnetization 0.0012416
augmentation part 199.4231872 magnetization 0.0011025
Broyden mixing:
rms(total) = 0.24775E-03 rms(broyden)= 0.24660E-03
rms(prec ) = 0.28396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6258
23.8779 11.7008 4.8089 3.0418 2.4333 1.9283 1.9283 1.4657 1.4657 1.2111
1.2111 0.9781 0.8223 0.7370 0.7370 0.6841 0.5715 0.5715 0.4913 0.4068
0.4068 0.3760 0.3760 0.3460 0.1698 0.1719 0.1763 0.1856 0.1984 0.2029
0.3234 0.3124 0.2980 0.2282 0.2459 0.2459 0.2490 0.2535 0.2789 0.2741
0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399528.44467876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53450896
PAW double counting = 60036.30685519 -58413.45295663
entropy T*S EENTRO = 0.00293540
eigenvalues EBANDS = -2662.03593932
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90040803 eV
energy without entropy = -401.90334342 energy(sigma->0) = -401.90138649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.8749746E-04 (-0.1510214E-06)
number of electron 666.0000010 magnetization 0.0003252
augmentation part 199.4231638 magnetization 0.0002400
Broyden mixing:
rms(total) = 0.18507E-03 rms(broyden)= 0.18354E-03
rms(prec ) = 0.21032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6295
23.8850 11.7032 5.1424 3.3195 2.4089 2.1431 2.1431 1.5326 1.5326 1.2089
1.2089 0.9551 0.9551 0.7405 0.7405 0.6968 0.5979 0.5540 0.5540 0.4742
0.4112 0.3873 0.3873 0.3556 0.3361 0.3279 0.1698 0.1719 0.1761 0.1856
0.1980 0.2029 0.3088 0.2218 0.2852 0.2791 0.2791 0.2640 0.2456 0.2456
0.2492 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399528.49713716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53469130
PAW double counting = 60036.29143523 -58413.43776610
entropy T*S EENTRO = 0.00293422
eigenvalues EBANDS = -2661.98352016
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90049552 eV
energy without entropy = -401.90342974 energy(sigma->0) = -401.90147360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3438
total energy-change (2. order) :-0.8114834E-04 (-0.1467166E-06)
number of electron 666.0000010 magnetization 0.0000463
augmentation part 199.4231759 magnetization 0.0001430
Broyden mixing:
rms(total) = 0.14744E-03 rms(broyden)= 0.14551E-03
rms(prec ) = 0.16917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6289
23.8849 11.7111 5.5268 3.4678 2.4922 2.2250 2.2250 1.5727 1.5727 1.2304
1.2304 1.0105 1.0105 0.7450 0.7450 0.7013 0.7013 0.5659 0.5659 0.5030
0.4324 0.4324 0.3831 0.3831 0.3521 0.1698 0.1718 0.1755 0.1858 0.1894
0.2017 0.2115 0.3262 0.3262 0.3087 0.2962 0.2760 0.2760 0.2620 0.2431
0.2463 0.2522 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399528.52638486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53476249
PAW double counting = 60036.29543517 -58413.44205887
entropy T*S EENTRO = 0.00293478
eigenvalues EBANDS = -2661.95413250
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90057667 eV
energy without entropy = -401.90351145 energy(sigma->0) = -401.90155493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2887
total energy-change (2. order) :-0.3706484E-04 (-0.5874127E-07)
number of electron 666.0000010 magnetization 0.0002832
augmentation part 199.4231847 magnetization 0.0004059
Broyden mixing:
rms(total) = 0.10918E-03 rms(broyden)= 0.10657E-03
rms(prec ) = 0.12317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6283
23.8904 11.7207 5.9021 3.5603 2.6789 2.2493 2.2493 1.6045 1.6045 1.2777
1.2777 1.0826 1.0826 0.7629 0.7629 0.7287 0.7287 0.5679 0.5679 0.5560
0.4849 0.4210 0.4210 0.3791 0.3791 0.3486 0.1698 0.1718 0.1755 0.1857
0.1896 0.2018 0.2119 0.3260 0.3127 0.3100 0.2931 0.2760 0.2760 0.2604
0.2432 0.2462 0.2522 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399528.54019685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53479593
PAW double counting = 60036.30728576 -58413.45416592
entropy T*S EENTRO = 0.00293477
eigenvalues EBANDS = -2661.94013456
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90061374 eV
energy without entropy = -401.90354851 energy(sigma->0) = -401.90159199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2690
total energy-change (2. order) :-0.2224455E-04 (-0.4473338E-07)
number of electron 666.0000010 magnetization 0.0003681
augmentation part 199.4231813 magnetization 0.0003905
Broyden mixing:
rms(total) = 0.75597E-04 rms(broyden)= 0.71779E-04
rms(prec ) = 0.82119E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5958
20.5778 11.5337 5.7951 3.4395 2.2271 2.0582 1.7466 1.4231 1.4231 1.3730
1.0589 1.0589 0.7383 0.6412 0.6412 0.6578 0.6403 0.5257 0.4562 0.4562
0.3893 0.3818 0.3574 0.1699 0.1720 0.1767 0.1864 0.2099 0.2099 0.3376
0.3244 0.3183 0.3065 0.2847 0.2713 0.2713 0.2427 0.2548 0.2463 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399528.54951143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53482501
PAW double counting = 60036.32266893 -58413.46975167
entropy T*S EENTRO = 0.00293461
eigenvalues EBANDS = -2661.93066856
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90063598 eV
energy without entropy = -401.90357059 energy(sigma->0) = -401.90161418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2345
total energy-change (2. order) :-0.1223238E-04 (-0.2133846E-07)
number of electron 666.0000010 magnetization 0.0000288
augmentation part 199.4231793 magnetization 0.0000170
Broyden mixing:
rms(total) = 0.63634E-04 rms(broyden)= 0.59049E-04
rms(prec ) = 0.67619E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6078
21.0710 11.5648 6.0954 3.7059 2.2227 2.0424 1.8506 1.8506 1.3466 1.3466
1.0558 1.0558 0.7375 0.7375 0.6433 0.6433 0.6530 0.5561 0.4621 0.4621
0.4467 0.3926 0.1700 0.1719 0.1766 0.1864 0.3771 0.3587 0.2085 0.3380
0.3233 0.3233 0.2196 0.3015 0.2847 0.2715 0.2715 0.2429 0.2463 0.2548
0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399528.54825566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53481310
PAW double counting = 60036.32863802 -58413.47575965
entropy T*S EENTRO = 0.00293486
eigenvalues EBANDS = -2661.93188602
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90064821 eV
energy without entropy = -401.90358307 energy(sigma->0) = -401.90162650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.8855728E-05 (-0.2482871E-07)
number of electron 666.0000010 magnetization 0.0000288
augmentation part 199.4231793 magnetization 0.0000170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54885792
Ewald energy TEWEN = 350269.90983726
-Hartree energ DENC = -399528.54496737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.53479949
PAW double counting = 60036.32590081 -58413.47297203
entropy T*S EENTRO = 0.00293469
eigenvalues EBANDS = -2661.93521979
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90065707 eV
energy without entropy = -401.90359176 energy(sigma->0) = -401.90163530
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.9698 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -74.1668 2 -74.1753 3 -74.2090 4 -74.1912 5 -74.1840
6 -74.2036 7 -74.2144 8 -74.0546 9 -74.2066 10 -74.1969
11 -74.2007 12 -74.1850 13 -74.1925 14 -74.1991 15 -74.1920
16 -74.1959 17 -74.7063 18 -74.6625 19 -74.6484 20 -74.7323
21 -74.7137 22 -74.6989 23 -74.6442 24 -74.6480 25 -74.7063
26 -74.6895 27 -74.6724 28 -74.7200 29 -74.6889 30 -74.7168
31 -74.6579 32 -74.7385 33 -74.7706 34 -74.6875 35 -74.6813
36 -74.7188 37 -74.6759 38 -74.6915 39 -74.6919 40 -74.6741
41 -74.6028 42 -74.6255 43 -74.6579 44 -74.6646 45 -74.7396
46 -74.6775 47 -74.6952 48 -74.7002 49 -74.6335 50 -74.2159
51 -74.2136 52 -74.2345 53 -74.2388 54 -74.2347 55 -74.2312
56 -74.2216 57 -74.2021 58 -74.2667 59 -74.2429 60 -74.5968
61 -74.2778 62 -74.9711 63 -74.2678 64 -74.2054 65 -95.3775
66 -38.9703 67 -37.6375 68 -76.2435 69 -75.8512 70 -74.9560
E-fermi : -0.5450 XC(G=0): -5.1307 alpha+bet : -5.3417
Fermi energy: -0.5450357792
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9332 1.00000
2 -18.9667 1.00000
3 -18.8802 1.00000
4 -13.6318 1.00000
5 -10.1135 1.00000
6 -8.8133 1.00000
7 -8.3971 1.00000
8 -8.3048 1.00000
9 -8.2928 1.00000
10 -8.2892 1.00000
11 -8.2544 1.00000
12 -8.2492 1.00000
13 -7.9500 1.00000
14 -7.7880 1.00000
15 -7.6158 1.00000
16 -7.5371 1.00000
17 -7.3925 1.00000
18 -7.3466 1.00000
19 -7.3349 1.00000
20 -7.2752 1.00000
21 -7.2455 1.00000
22 -7.2251 1.00000
23 -7.2175 1.00000
24 -7.2105 1.00000
25 -7.2033 1.00000
26 -7.1859 1.00000
27 -7.1018 1.00000
28 -7.0742 1.00000
29 -7.0335 1.00000
30 -6.7545 1.00000
31 -6.7300 1.00000
32 -6.7080 1.00000
33 -6.5193 1.00000
34 -6.5171 1.00000
35 -6.5001 1.00000
36 -6.4844 1.00000
37 -6.4833 1.00000
38 -6.4710 1.00000
39 -6.4620 1.00000
40 -6.4575 1.00000
41 -6.4441 1.00000
42 -6.4363 1.00000
43 -6.4340 1.00000
44 -6.4307 1.00000
45 -6.4094 1.00000
46 -6.4049 1.00000
47 -6.3882 1.00000
48 -6.3816 1.00000
49 -6.3631 1.00000
50 -6.3556 1.00000
51 -6.3261 1.00000
52 -6.3033 1.00000
53 -6.2896 1.00000
54 -6.2600 1.00000
55 -6.2448 1.00000
56 -6.2275 1.00000
57 -6.1909 1.00000
58 -6.1331 1.00000
59 -6.1226 1.00000
60 -6.1166 1.00000
61 -6.0989 1.00000
62 -6.0831 1.00000
63 -5.9849 1.00000
64 -5.9764 1.00000
65 -5.9698 1.00000
66 -5.9523 1.00000
67 -5.9468 1.00000
68 -5.9429 1.00000
69 -5.8756 1.00000
70 -5.6707 1.00000
71 -5.6605 1.00000
72 -5.6454 1.00000
73 -5.6242 1.00000
74 -5.6207 1.00000
75 -5.5934 1.00000
76 -5.5760 1.00000
77 -5.5559 1.00000
78 -5.5178 1.00000
79 -5.4965 1.00000
80 -5.4804 1.00000
81 -5.4730 1.00000
82 -5.4569 1.00000
83 -5.4481 1.00000
84 -5.4417 1.00000
85 -5.4382 1.00000
86 -5.4300 1.00000
87 -5.4270 1.00000
88 -5.3925 1.00000
89 -5.3740 1.00000
90 -5.3606 1.00000
91 -5.1664 1.00000
92 -5.1343 1.00000
93 -5.0742 1.00000
94 -5.0494 1.00000
95 -5.0374 1.00000
96 -5.0239 1.00000
97 -5.0104 1.00000
98 -5.0065 1.00000
99 -4.9967 1.00000
100 -4.9794 1.00000
101 -4.9748 1.00000
102 -4.9662 1.00000
103 -4.9570 1.00000
104 -4.9422 1.00000
105 -4.9366 1.00000
106 -4.9347 1.00000
107 -4.9050 1.00000
108 -4.8917 1.00000
109 -4.8609 1.00000
110 -4.8448 1.00000
111 -4.8187 1.00000
112 -4.7936 1.00000
113 -4.7847 1.00000
114 -4.7767 1.00000
115 -4.7258 1.00000
116 -4.6334 1.00000
117 -4.6028 1.00000
118 -4.5937 1.00000
119 -4.5773 1.00000
120 -4.5515 1.00000
121 -4.5406 1.00000
122 -4.5159 1.00000
123 -4.5009 1.00000
124 -4.4941 1.00000
125 -4.4658 1.00000
126 -4.4486 1.00000
127 -4.4309 1.00000
128 -4.4147 1.00000
129 -4.3984 1.00000
130 -4.3861 1.00000
131 -4.3815 1.00000
132 -4.3755 1.00000
133 -4.3441 1.00000
134 -4.3395 1.00000
135 -4.2908 1.00000
136 -4.2834 1.00000
137 -4.2711 1.00000
138 -4.2464 1.00000
139 -4.2371 1.00000
140 -4.2343 1.00000
141 -4.2041 1.00000
142 -4.1803 1.00000
143 -4.1746 1.00000
144 -4.0863 1.00000
145 -4.0782 1.00000
146 -4.0753 1.00000
147 -4.0694 1.00000
148 -4.0385 1.00000
149 -4.0190 1.00000
150 -4.0016 1.00000
151 -3.9859 1.00000
152 -3.9699 1.00000
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154 -3.8838 1.00000
155 -3.8683 1.00000
156 -3.8590 1.00000
157 -3.8482 1.00000
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159 -3.7916 1.00000
160 -3.7915 1.00000
161 -3.7772 1.00000
162 -3.7594 1.00000
163 -3.7325 1.00000
164 -3.7204 1.00000
165 -3.6989 1.00000
166 -3.6772 1.00000
167 -3.6496 1.00000
168 -3.6311 1.00000
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170 -3.6131 1.00000
171 -3.6011 1.00000
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175 -3.5826 1.00000
176 -3.5641 1.00000
177 -3.5615 1.00000
178 -3.5564 1.00000
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180 -3.5428 1.00000
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183 -3.5127 1.00000
184 -3.5065 1.00000
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186 -3.4806 1.00000
187 -3.4744 1.00000
188 -3.4640 1.00000
189 -3.4535 1.00000
190 -3.4417 1.00000
191 -3.4331 1.00000
192 -3.4195 1.00000
193 -3.4124 1.00000
194 -3.3994 1.00000
195 -3.3875 1.00000
196 -3.3845 1.00000
197 -3.3802 1.00000
198 -3.3481 1.00000
199 -3.3412 1.00000
200 -3.3237 1.00000
201 -3.2766 1.00000
202 -3.2677 1.00000
203 -3.2608 1.00000
204 -3.2505 1.00000
205 -3.2402 1.00000
206 -3.2210 1.00000
207 -3.2123 1.00000
208 -3.2054 1.00000
209 -3.1992 1.00000
210 -3.0253 1.00000
211 -2.9508 1.00000
212 -2.9080 1.00000
213 -2.8617 1.00000
214 -2.8430 1.00000
215 -2.8335 1.00000
216 -2.8316 1.00000
217 -2.8148 1.00000
218 -2.8108 1.00000
219 -2.8010 1.00000
220 -2.7905 1.00000
221 -2.7668 1.00000
222 -2.7550 1.00000
223 -2.7492 1.00000
224 -2.7390 1.00000
225 -2.7246 1.00000
226 -2.7040 1.00000
227 -2.6973 1.00000
228 -2.6497 1.00000
229 -2.6418 1.00000
230 -2.6315 1.00000
231 -2.5956 1.00000
232 -2.5831 1.00000
233 -2.5720 1.00000
234 -2.5688 1.00000
235 -2.5610 1.00000
236 -2.5324 1.00000
237 -2.4929 1.00000
238 -2.4802 1.00000
239 -2.4704 1.00000
240 -2.4548 1.00000
241 -2.4183 1.00000
242 -2.3958 1.00000
243 -2.3813 1.00000
244 -2.3106 1.00000
245 -2.2566 1.00000
246 -2.2233 1.00000
247 -2.2054 1.00000
248 -2.1815 1.00000
249 -2.1690 1.00000
250 -2.1565 1.00000
251 -2.1421 1.00000
252 -2.1330 1.00000
253 -2.1135 1.00000
254 -2.0958 1.00000
255 -2.0721 1.00000
256 -2.0698 1.00000
257 -2.0649 1.00000
258 -2.0497 1.00000
259 -2.0413 1.00000
260 -2.0385 1.00000
261 -2.0339 1.00000
262 -2.0193 1.00000
263 -2.0006 1.00000
264 -1.9871 1.00000
265 -1.9537 1.00000
266 -1.9096 1.00000
267 -1.8832 1.00000
268 -1.8709 1.00000
269 -1.8578 1.00000
270 -1.8422 1.00000
271 -1.8359 1.00000
272 -1.8238 1.00000
273 -1.8099 1.00000
274 -1.8029 1.00000
275 -1.7851 1.00000
276 -1.7801 1.00000
277 -1.7675 1.00000
278 -1.7583 1.00000
279 -1.7551 1.00000
280 -1.7344 1.00000
281 -1.7058 1.00000
282 -1.6707 1.00000
283 -1.6581 1.00000
284 -1.6427 1.00000
285 -1.6191 1.00000
286 -1.5927 1.00000
287 -1.5753 1.00000
288 -1.5699 1.00000
289 -1.5506 1.00000
290 -1.5273 1.00000
291 -1.4673 1.00000
292 -1.4190 1.00000
293 -1.3608 1.00000
294 -1.3542 1.00000
295 -1.3134 1.00000
296 -1.2797 1.00000
297 -1.2256 1.00000
298 -1.1479 1.00000
299 -1.1145 1.00000
300 -1.0842 1.00000
301 -1.0778 1.00000
302 -1.0619 1.00000
303 -1.0495 1.00000
304 -1.0394 1.00000
305 -1.0242 1.00000
306 -0.9317 1.00000
307 -0.9005 1.00000
308 -0.8667 1.00000
309 -0.8649 1.00000
310 -0.8246 1.00000
311 -0.7977 1.00000
312 -0.7854 1.00000
313 -0.7786 1.00000
314 -0.7364 1.00000
315 -0.7046 1.00003
316 -0.6649 1.00180
317 -0.6480 1.00659
318 -0.5873 1.00080
319 -0.5688 0.85612
320 -0.5523 0.62212
321 -0.5514 0.60688
322 -0.5394 0.40448
323 -0.5256 0.19636
324 -0.5244 0.18136
325 -0.5151 0.08089
326 -0.5142 0.07236
327 -0.5091 0.03391
328 -0.4989 -0.01519
329 -0.4892 -0.03338
330 -0.4781 -0.03374
331 -0.4315 -0.00302
332 -0.4243 -0.00168
333 -0.4163 -0.00082
334 -0.4121 -0.00055
335 -0.3410 -0.00000
336 -0.2882 -0.00000
337 -0.2820 -0.00000
338 -0.2787 -0.00000
339 -0.2700 -0.00000
340 -0.2656 -0.00000
341 -0.2583 -0.00000
342 -0.2565 -0.00000
343 -0.2485 -0.00000
344 -0.2385 -0.00000
345 -0.2350 -0.00000
346 -0.2276 -0.00000
347 -0.2247 -0.00000
348 -0.0939 -0.00000
349 -0.0693 -0.00000
350 -0.0563 -0.00000
351 -0.0332 -0.00000
352 0.0362 -0.00000
353 0.0637 -0.00000
354 0.0714 -0.00000
355 0.0741 -0.00000
356 0.3089 -0.00000
357 0.3980 -0.00000
358 0.4701 -0.00000
359 0.6645 -0.00000
360 0.9491 0.00000
361 1.4854 0.00000
362 1.5061 0.00000
363 1.5106 0.00000
364 1.5171 0.00000
365 1.5274 0.00000
366 1.5324 0.00000
367 1.7097 0.00000
368 1.7478 0.00000
369 1.8362 0.00000
370 1.8520 0.00000
371 1.8554 0.00000
372 1.8984 0.00000
373 1.9329 0.00000
374 1.9574 0.00000
375 1.9888 0.00000
376 2.0110 0.00000
377 2.0172 0.00000
378 2.0519 0.00000
379 2.1037 0.00000
380 2.1546 0.00000
381 2.1846 0.00000
382 2.1909 0.00000
383 2.2647 0.00000
384 2.4631 0.00000
385 2.4853 0.00000
386 2.5727 0.00000
387 2.7710 0.00000
388 3.1087 0.00000
389 3.1601 0.00000
390 3.1726 0.00000
391 3.2192 0.00000
392 3.2527 0.00000
393 3.3531 0.00000
394 3.9081 0.00000
395 4.1324 0.00000
396 4.1869 0.00000
397 4.1937 0.00000
398 4.2345 0.00000
399 4.3119 0.00000
400 4.5075 0.00000
401 4.5993 0.00000
402 4.7606 0.00000
403 5.0116 0.00000
404 5.0662 0.00000
405 5.0811 0.00000
406 5.0924 0.00000
407 5.1558 0.00000
408 5.1867 0.00000
409 5.2809 0.00000
410 5.4740 0.00000
411 5.5112 0.00000
412 5.5450 0.00000
413 5.5706 0.00000
414 5.7133 0.00000
415 5.7840 0.00000
416 5.8100 0.00000
417 5.9996 0.00000
418 6.0558 0.00000
419 6.1471 0.00000
420 6.1873 0.00000
421 6.2938 0.00000
422 6.3081 0.00000
423 6.3163 0.00000
424 6.3745 0.00000
425 6.4108 0.00000
426 6.4571 0.00000
427 6.5277 0.00000
428 6.5867 0.00000
429 6.7112 0.00000
430 6.8569 0.00000
431 6.8925 0.00000
432 6.9185 0.00000
433 6.9981 0.00000
434 7.0656 0.00000
435 7.0975 0.00000
436 7.2469 0.00000
437 7.3374 0.00000
438 7.3862 0.00000
439 7.4058 0.00000
440 7.4342 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -20.9332 1.00000
2 -18.9667 1.00000
3 -18.8801 1.00000
4 -13.6313 1.00000
5 -9.8732 1.00000
6 -9.2041 1.00000
7 -8.6179 1.00000
8 -8.5862 1.00000
9 -8.5635 1.00000
10 -8.0772 1.00000
11 -7.8950 1.00000
12 -7.7571 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.56008
E6 (eV) : -19.7961
E8 (eV) : -17.7640
% E8 : 47.29
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1331.54886 1331.54886 1331.54886
Ewald 385897.23567385738.29151************ 226.40725 77.88813 118.91004
Hartree395788.78700395689.08982************ 135.01978 31.74810 60.48387
E(xc) -2954.32358 -2954.61640 -2972.69296 0.57021 0.22220 0.28593
Local ************************801260.02440 -344.50946 -99.19760 -171.42860
n-local 339.01137 341.63394 285.25888 -0.40355 0.97625 0.96115
augment 3332.14648 3329.20324 3440.49968 -1.55062 -0.46607 -2.02789
Kinetic 9704.17669 9720.40177 9989.33799 -17.01767 -13.01788 -8.43860
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.51828 -39.56422 -26.11576 -0.00365 0.01658 0.00593
-------------------------------------------------------------------------------------
Total -67.89784 -63.31661 -7.36476 -1.48771 -1.83030 -1.24817
in kB -35.17496 -32.80162 -3.81537 -0.77072 -0.94820 -0.64662
external pressure = -23.93 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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5.543448780 9.601535450 0.000000000 0.000000000 0.104150009 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
11.086898000 11.086898005 29.052414000 0.104150009 0.104150009 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.390E+01 0.195E+01 0.103E+04 -.392E+01 -.197E+01 -.103E+04 0.348E-01 -.831E-02 -.391E+00 0.243E-03 0.353E-03 0.875E-03
-.374E+00 0.112E+01 0.103E+04 0.366E+00 -.115E+01 -.103E+04 0.310E-01 0.612E-01 -.337E+00 0.376E-03 0.103E-03 0.715E-03
0.426E+01 0.123E+01 0.102E+04 -.420E+01 -.119E+01 -.102E+04 -.107E+00 -.108E+00 -.692E+00 0.435E-03 0.159E-03 0.783E-03
0.320E+01 0.333E+01 0.103E+04 -.320E+01 -.323E+01 -.103E+04 0.159E-01 -.183E+00 -.267E+00 -.180E-03 -.406E-03 0.632E-03
0.746E+01 -.188E+01 0.101E+04 -.735E+01 0.181E+01 -.101E+04 -.108E+00 0.564E-01 -.237E+00 -.209E-03 -.936E-04 0.644E-03
-.474E+01 0.185E+01 0.997E+03 0.486E+01 -.186E+01 -.996E+03 -.102E+00 0.391E-02 -.475E+00 -.368E-03 -.693E-04 0.630E-03
0.168E+01 -.362E+01 0.101E+04 -.152E+01 0.372E+01 -.101E+04 -.210E+00 -.178E+00 -.437E+00 -.258E-03 -.794E-04 0.837E-03
-.147E+01 -.949E+00 0.104E+04 0.141E+01 0.961E+00 -.104E+04 0.151E+00 -.339E-01 -.494E-01 0.244E-03 0.176E-03 0.842E-03
0.629E+00 -.516E+01 0.103E+04 -.619E+00 0.513E+01 -.103E+04 0.185E-01 0.131E+00 -.179E+00 0.243E-03 0.983E-04 0.900E-03
-.352E+01 0.147E+01 0.993E+03 0.367E+01 -.136E+01 -.992E+03 -.222E+00 -.108E+00 -.452E+00 -.442E-03 -.287E-03 0.576E-03
-.434E+01 -.986E+00 0.102E+04 0.434E+01 0.971E+00 -.102E+04 0.674E-01 0.564E-01 -.255E+00 0.986E-04 0.195E-03 0.769E-03
-.585E+01 -.127E+01 0.103E+04 0.583E+01 0.112E+01 -.103E+04 0.233E-01 0.256E+00 -.490E-01 0.214E-03 -.104E-04 0.670E-03
0.372E+00 -.313E+01 0.102E+04 -.367E+00 0.314E+01 -.102E+04 -.258E-01 -.318E-01 -.322E+00 -.287E-03 -.346E-03 0.746E-03
0.285E+02 0.160E+02 -.768E+03 -.276E+02 -.155E+02 0.769E+03 -.100E+01 -.475E+00 -.145E+00 0.362E-03 0.289E-03 0.105E-02
0.131E+02 -.651E+00 -.802E+03 -.131E+02 0.589E+00 0.802E+03 0.461E-02 -.345E-01 0.435E+00 0.396E-03 0.242E-03 0.105E-02
0.517E+01 0.460E+01 -.818E+03 -.529E+01 -.473E+01 0.818E+03 0.535E-01 0.143E+00 0.567E+00 0.294E-03 0.325E-03 0.990E-03
-.956E+01 0.111E+01 -.801E+03 0.954E+01 -.117E+01 0.800E+03 0.824E-02 0.137E+00 0.385E+00 0.236E-03 0.189E-03 0.890E-03
-.236E+01 0.996E+01 -.807E+03 0.233E+01 -.985E+01 0.807E+03 0.862E-01 -.115E+00 0.363E+00 0.307E-03 0.177E-03 0.851E-03
-.106E+02 -.692E+01 -.793E+03 0.106E+02 0.690E+01 0.793E+03 0.835E-01 -.681E-01 0.492E+00 0.886E-04 0.522E-04 0.942E-03
0.635E+01 -.344E+01 -.809E+03 -.651E+01 0.350E+01 0.809E+03 0.123E+00 -.814E-01 0.599E+00 0.249E-03 -.624E-04 0.102E-02
-.256E+01 -.253E+01 -.814E+03 0.252E+01 0.256E+01 0.813E+03 0.835E-01 -.136E-01 0.502E+00 0.379E-03 0.128E-03 0.920E-03
-.109E+02 0.116E+02 -.830E+03 0.110E+02 -.117E+02 0.830E+03 -.248E+00 -.700E-01 0.344E+00 -.323E-03 0.530E-04 0.100E-02
-.119E+02 0.986E+01 -.830E+03 0.122E+02 -.966E+01 0.830E+03 -.316E+00 -.210E+00 0.330E+00 -.343E-03 -.122E-03 0.993E-03
0.970E+01 0.662E+00 -.791E+03 -.949E+01 -.662E+00 0.791E+03 -.323E+00 -.972E-01 0.314E+00 -.312E-03 0.160E-03 0.108E-02
-.172E+02 0.132E+02 -.887E+03 0.165E+02 -.127E+02 0.887E+03 0.834E+00 -.490E+00 -.828E+00 -.317E-03 -.252E-04 0.899E-03
-.599E+00 -.383E+02 -.820E+03 0.608E+00 0.372E+02 0.820E+03 -.428E-01 0.137E+01 -.997E+00 -.442E-03 -.299E-03 0.103E-02
0.294E+01 -.616E+01 -.813E+03 -.287E+01 0.627E+01 0.813E+03 -.133E+00 -.946E-01 0.562E+00 -.302E-03 -.522E-03 0.981E-03
0.124E+02 -.155E+02 -.799E+03 -.124E+02 0.156E+02 0.799E+03 -.129E-01 -.302E-01 0.580E+00 -.282E-04 -.256E-03 0.105E-02
-.622E+01 0.822E+01 -.811E+03 0.626E+01 -.822E+01 0.811E+03 -.525E-01 -.410E-01 0.492E+00 -.259E-03 -.315E-03 0.886E-03
0.602E+02 0.357E+02 -.245E+04 -.624E+02 -.371E+02 0.245E+04 0.330E+01 0.180E+01 0.211E+01 -.167E-04 0.188E-03 0.310E-03
0.303E+02 0.326E+02 -.267E+04 -.306E+02 -.332E+02 0.267E+04 0.158E+00 0.508E+00 0.835E+00 0.301E-03 0.201E-03 0.360E-03
0.632E+02 0.125E+02 -.267E+04 -.635E+02 -.124E+02 0.267E+04 -.288E+00 -.289E+00 0.838E+00 0.489E-03 0.326E-03 0.333E-03
-.552E+01 0.743E+02 -.262E+04 0.588E+01 -.748E+02 0.262E+04 -.572E+00 0.483E+00 0.126E+01 -.763E-04 0.199E-04 0.287E-03
0.648E+02 -.334E+02 -.263E+04 -.656E+02 0.340E+02 0.262E+04 0.693E+00 -.775E+00 0.134E+01 0.121E-03 0.246E-04 0.171E-03
0.717E+01 -.266E+01 -.268E+04 -.715E+01 0.272E+01 0.268E+04 -.453E-01 0.455E-01 0.958E+00 0.147E-03 -.163E-03 0.134E-03
0.167E+01 -.115E+02 -.267E+04 -.158E+01 0.116E+02 0.267E+04 -.308E+00 -.950E-01 0.971E+00 0.422E-03 0.133E-03 0.271E-03
-.191E+02 0.107E+02 -.267E+04 0.191E+02 -.105E+02 0.267E+04 0.603E-01 -.526E+00 0.104E+01 0.220E-03 0.165E-03 0.343E-03
0.867E+01 -.790E+01 -.268E+04 -.876E+01 0.793E+01 0.268E+04 -.210E-01 0.854E-01 0.103E+01 0.148E-03 -.162E-03 0.479E-03
-.474E+02 0.159E+02 -.265E+04 0.477E+02 -.159E+02 0.265E+04 -.107E+00 0.440E-01 0.141E+01 0.475E-04 0.194E-03 0.474E-03
-.299E+02 0.423E+02 -.266E+04 0.300E+02 -.422E+02 0.266E+04 -.963E-01 -.381E+00 0.122E+01 -.374E-03 -.307E-03 0.406E-03
-.133E+03 0.125E+03 -.260E+04 0.134E+03 -.126E+03 0.260E+04 0.844E+00 -.568E+00 -.328E+01 -.422E-03 -.323E-05 0.458E-03
-.225E+02 -.537E+02 -.265E+04 0.228E+02 0.544E+02 0.265E+04 -.406E-01 -.277E+00 0.118E+01 -.137E-03 -.106E-03 0.458E-03
0.264E+02 -.970E+02 -.247E+04 -.272E+02 0.990E+02 0.248E+04 0.123E+01 -.194E+01 -.136E+01 -.420E-03 -.665E-04 0.306E-03
0.381E+02 -.715E+02 -.267E+04 -.381E+02 0.716E+02 0.267E+04 -.438E+00 0.675E+00 0.936E+00 -.232E-03 -.489E-03 0.278E-03
-.741E+02 -.361E+02 -.258E+04 0.755E+02 0.366E+02 0.258E+04 -.134E+01 -.374E+00 0.180E+01 -.765E-04 0.588E-04 0.484E-03
-.246E+02 -.767E+02 -.184E+04 0.263E+02 0.782E+02 0.184E+04 -.242E+01 -.250E+01 0.867E+01 -.140E-03 -.882E-05 0.777E-05
0.705E+02 0.507E+02 -.105E+03 -.775E+02 -.559E+02 0.103E+03 0.668E+01 0.488E+01 0.131E+01 0.816E-05 -.291E-06 -.138E-03
-.511E+02 0.303E+02 -.100E+03 0.507E+02 -.299E+02 0.101E+03 -.325E+01 0.178E+01 0.217E+01 -.157E-04 -.189E-05 -.126E-03
0.166E+03 0.107E+03 -.198E+04 -.185E+03 -.122E+03 0.199E+04 0.205E+02 0.172E+02 -.182E+02 -.511E-04 0.101E-04 -.856E-04
-.126E+03 -.748E+02 -.194E+04 0.141E+03 0.819E+02 0.197E+04 -.182E+02 -.790E+01 -.348E+02 -.417E-04 -.326E-05 0.200E-03
-.108E+02 -.437E+02 -.698E+03 0.220E+02 0.809E+02 0.719E+03 -.738E+01 -.391E+02 -.240E+02 -.555E-04 -.964E-04 -.964E-03
-----------------------------------------------------------------------------------------------
0.261E+01 0.271E+02 0.707E+02 -.462E-13 -.995E-13 -.159E-10 -.261E+01 -.271E+02 -.708E+02 -.182E-03 -.823E-04 0.327E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.11740 6.41273 0.07421 -0.038489 -0.048343 -0.032352
9.72246 8.81634 0.05915 -0.014785 0.016733 -0.066533
8.34182 6.40379 0.10231 0.013862 0.031138 -0.065993
6.96156 8.81193 0.07447 -0.006503 0.049388 -0.060958
12.50116 4.00050 0.06559 -0.014947 0.010003 -0.031988
11.12192 1.61068 0.08918 0.005902 0.007614 -0.088170
9.72176 4.00841 0.10311 0.037970 -0.015855 -0.001662
2.81408 1.61833 0.00829 -0.085526 -0.032632 -0.042184
15.27494 8.81039 0.06756 -0.006680 -0.009992 -0.039776
13.88573 6.40851 0.06081 -0.019379 -0.016557 -0.046043
12.50265 8.80945 0.06704 -0.039971 -0.007860 -0.050384
5.57364 6.41025 0.07285 -0.017032 0.053965 -0.072797
8.34396 1.60443 0.08437 0.043815 -0.009347 -0.042241
6.95919 4.00830 0.09629 0.024497 -0.005203 -0.139633
5.56163 1.60732 0.07347 -0.016534 -0.007711 -0.153420
4.18176 4.00509 0.06511 -0.025766 -0.002862 -0.087254
12.47528 7.20439 2.35294 0.010535 0.037491 0.086201
11.10628 4.79484 2.37838 -0.038155 0.150495 0.222027
9.70337 7.23690 2.36767 0.105499 -0.124510 0.149920
2.78552 4.81466 2.35606 0.008866 -0.024021 0.062199
5.55343 0.01744 2.35281 0.022213 0.032818 0.083002
4.17412 2.42262 2.36158 -0.048000 -0.073956 0.038647
2.78599 0.04218 2.34556 0.016747 -0.083435 0.181325
1.40815 2.41714 2.36412 0.005877 -0.014613 0.072607
8.34076 4.82110 2.40923 0.008473 0.002683 0.132703
6.95677 7.23400 2.38464 -0.054006 -0.077563 -0.014749
5.55988 4.82557 2.34378 0.089996 -0.021975 0.130277
4.16748 7.20862 2.34650 0.029281 0.097609 0.163702
9.73027 2.42225 2.40387 -0.065323 -0.002771 0.070812
8.32277 0.00686 2.35847 0.062250 0.041047 0.123664
6.95646 2.40770 2.35465 -0.002580 0.111017 0.102809
0.01057 0.01734 2.35852 -0.019673 -0.018547 0.115201
5.56615 3.23393 4.59477 -0.056969 0.046150 0.214496
4.16083 5.62208 4.61309 0.019331 -0.096112 -0.083504
2.76716 3.21677 4.61979 -0.063192 0.005652 0.000101
12.48967 5.61765 4.61594 -0.011705 0.074094 -0.103107
6.92267 0.83930 4.62071 0.051081 -0.004874 -0.089297
11.09357 8.04063 4.60715 0.027556 -0.081904 -0.013503
4.14821 0.82478 4.61531 -0.034033 -0.025612 -0.105864
13.85602 8.02832 4.61432 0.046631 0.017935 -0.025472
9.72765 5.63192 4.68406 -0.160418 -0.191822 -0.145611
8.33195 3.24200 4.67610 -0.001821 -0.005256 0.083111
6.93799 5.62864 4.63769 -0.110035 -0.100527 -0.016589
11.03756 3.25836 4.74751 0.053250 -0.066260 -0.509742
8.32234 7.97839 4.69038 -0.032559 0.342715 -0.614662
1.38935 0.82518 4.61748 -0.058691 0.013572 0.056815
5.54587 8.03000 4.61041 -0.036453 0.037578 -0.032228
9.70651 0.82640 4.62265 -0.008046 -0.038743 -0.042038
6.69790 3.91717 6.87405 1.067036 0.411236 0.985667
5.48901 1.57245 6.94762 -0.141192 -0.109752 -0.102948
4.09919 4.04334 6.94830 -0.584381 -0.148207 -0.158096
8.31128 1.60062 6.91218 -0.215611 0.017121 -0.017020
5.48281 6.46420 6.90633 -0.076045 -0.214326 -0.066880
15.24029 8.83890 6.92449 -0.019377 0.107893 -0.037112
13.85698 6.44989 6.91843 -0.217499 -0.003910 0.005475
12.46043 8.86050 6.91802 0.014154 -0.335064 0.023294
2.75208 1.61853 6.93337 -0.113017 0.109232 -0.020788
12.44359 4.04024 6.91731 0.239005 -0.044172 0.253390
11.08006 1.64543 6.93148 -0.026666 -0.242340 0.174251
9.61563 4.00373 7.23537 1.757221 -0.801647 -2.133840
9.68739 8.82832 6.92180 0.266816 0.357546 0.094238
8.23471 6.54276 6.94810 0.437226 0.033466 -0.040030
6.92587 8.82046 6.93409 -0.482043 0.735321 0.037305
11.12096 6.44537 6.89139 -0.015787 0.092389 0.112013
8.73399 5.29433 8.64903 -0.724832 -0.986217 7.268938
6.77061 3.60694 15.15122 -0.253238 -0.294925 -0.132114
8.36928 3.66056 14.71394 -3.653157 2.209389 2.541363
7.39735 4.28951 8.99627 1.592219 1.834165 -0.904472
9.47503 5.62947 10.05638 -2.351954 -0.789685 -4.740550
7.52728 4.18804 15.31789 3.904761 -1.908349 -2.413953
-----------------------------------------------------------------------------------
total drift: -0.000276 0.000247 0.000046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -439.4607397760 eV
energy without entropy= -439.4636744695 energy(sigma->0) = -439.46171801
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.0 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.374 0.211 7.206 7.791
2 0.373 0.213 7.205 7.792
3 0.378 0.215 7.201 7.794
4 0.375 0.214 7.204 7.792
5 0.374 0.213 7.204 7.792
6 0.375 0.214 7.203 7.793
7 0.377 0.214 7.201 7.792
8 0.374 0.208 7.211 7.792
9 0.375 0.214 7.203 7.792
10 0.374 0.213 7.204 7.792
11 0.375 0.214 7.204 7.792
12 0.374 0.213 7.206 7.794
13 0.375 0.213 7.204 7.793
14 0.377 0.215 7.203 7.796
15 0.375 0.216 7.204 7.795
16 0.375 0.215 7.204 7.794
17 0.365 0.273 7.197 7.835
18 0.363 0.268 7.200 7.832
19 0.362 0.269 7.202 7.833
20 0.366 0.275 7.195 7.836
21 0.366 0.274 7.196 7.836
22 0.366 0.273 7.199 7.838
23 0.363 0.269 7.203 7.836
24 0.363 0.269 7.202 7.834
25 0.365 0.271 7.196 7.831
26 0.365 0.271 7.199 7.835
27 0.364 0.272 7.202 7.838
28 0.365 0.273 7.196 7.834
29 0.364 0.270 7.198 7.832
30 0.365 0.273 7.196 7.834
31 0.363 0.271 7.203 7.838
32 0.367 0.275 7.193 7.834
33 0.374 0.279 7.191 7.844
34 0.364 0.271 7.201 7.835
35 0.364 0.269 7.199 7.831
36 0.367 0.275 7.197 7.839
37 0.364 0.270 7.202 7.836
38 0.365 0.273 7.201 7.839
39 0.364 0.270 7.198 7.833
40 0.363 0.269 7.201 7.834
41 0.363 0.264 7.210 7.837
42 0.365 0.266 7.206 7.836
43 0.367 0.272 7.207 7.846
44 0.367 0.267 7.201 7.836
45 0.372 0.277 7.203 7.852
46 0.363 0.267 7.199 7.829
47 0.364 0.272 7.201 7.837
48 0.365 0.273 7.198 7.836
49 0.374 0.249 7.169 7.792
50 0.380 0.219 7.207 7.806
51 0.379 0.217 7.206 7.802
52 0.375 0.215 7.211 7.801
53 0.375 0.217 7.215 7.807
54 0.377 0.217 7.201 7.795
55 0.377 0.218 7.203 7.798
56 0.377 0.218 7.204 7.798
57 0.375 0.213 7.204 7.792
58 0.377 0.216 7.203 7.795
59 0.376 0.217 7.204 7.797
60 0.387 0.252 7.269 7.908
61 0.379 0.222 7.206 7.807
62 0.402 0.300 7.211 7.914
63 0.379 0.223 7.206 7.809
64 0.366 0.210 7.229 7.805
65 1.136 1.815 0.335 3.286
66 0.159 0.006 0.000 0.165
67 0.117 0.002 0.000 0.120
68 1.306 2.691 0.009 4.006
69 1.309 2.689 0.010 4.008
70 1.264 2.833 0.012 4.109
--------------------------------------------------
tot 29.03 25.75 461.38 516.16
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 -0.000 0.000 0.000
6 -0.000 -0.000 0.000 0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 0.000 0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 0.000 0.000 -0.000
11 -0.000 -0.000 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 0.000 0.000
16 -0.000 -0.000 0.000 0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 -0.000 0.000 0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 -0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 0.000 -0.000 -0.000 -0.000
33 0.000 -0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 -0.000 0.000 0.000
36 -0.000 -0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 -0.000 -0.000 -0.000 -0.000
39 0.000 -0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 -0.000 -0.000
46 0.000 -0.000 -0.000 -0.000
47 0.000 -0.000 -0.000 -0.000
48 0.000 -0.000 -0.000 -0.000
49 -0.000 -0.000 -0.000 -0.000
50 0.000 -0.000 -0.000 -0.000
51 0.000 -0.000 -0.000 -0.000
52 0.000 -0.000 -0.000 -0.000
53 -0.000 -0.000 -0.000 -0.000
54 0.000 -0.000 -0.000 -0.000
55 0.000 -0.000 -0.000 -0.000
56 0.000 -0.000 -0.000 -0.000
57 0.000 -0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 0.000 0.000 0.000
61 0.000 -0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 -0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 0.000 0.000
66 -0.000 -0.000 -0.000 -0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 0.000 0.000 0.000
69 -0.000 0.000 -0.000 0.000
70 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 -0.00 -0.00
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): 4696.859
User time (sec): 3744.286
System time (sec): 952.573
Elapsed time (sec): 4699.159
Maximum memory used (kb): 212688.
Average memory used (kb): N/A
Minor page faults: 165670
Major page faults: 0
Voluntary context switches: 3034