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 2023.06.29 09:44:23
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.30 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 0.671 0.669 0.008- 10 2.77 11 2.77 2 2.77 3 2.77 7 2.77 5 2.78 18 2.78 17 2.80
19 2.80
2 0.421 0.919 0.008- 8 2.77 4 2.77 1 2.77 15 2.77 11 2.77 3 2.77 19 2.80 23 2.80
21 2.80
3 0.421 0.669 0.009- 12 2.77 14 2.77 7 2.77 4 2.77 2 2.77 1 2.77 19 2.79 26 2.80
25 2.81
4 0.171 0.919 0.008- 8 2.76 6 2.76 2 2.77 3 2.77 9 2.77 12 2.78 32 2.80 23 2.81
26 2.81
5 0.922 0.419 0.008- 16 2.77 6 2.77 8 2.77 10 2.77 1 2.78 7 2.78 24 2.80 18 2.80
20 2.80
6 0.922 0.169 0.008- 8 2.76 4 2.76 9 2.77 5 2.77 7 2.78 13 2.78 24 2.80 32 2.80
29 2.82
7 0.671 0.419 0.008- 13 2.77 14 2.77 3 2.77 1 2.77 5 2.78 6 2.78 29 2.79 18 2.79
25 2.82
8 0.171 0.169 0.008- 4 2.76 6 2.76 2 2.77 5 2.77 15 2.77 16 2.77 24 2.79 23 2.81
22 2.83
9 0.921 0.919 0.008- 6 2.77 11 2.77 13 2.77 10 2.77 12 2.77 4 2.77 28 2.80 32 2.80
30 2.81
10 0.921 0.669 0.008- 1 2.77 11 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.79 28 2.80
17 2.80
11 0.671 0.919 0.008- 10 2.77 13 2.77 1 2.77 9 2.77 15 2.77 2 2.77 17 2.79 30 2.80
21 2.80
12 0.172 0.669 0.009- 3 2.77 14 2.77 10 2.77 16 2.77 9 2.77 4 2.78 28 2.79 26 2.80
27 2.81
13 0.671 0.169 0.009- 7 2.77 14 2.77 11 2.77 15 2.77 9 2.77 6 2.78 29 2.78 30 2.79
31 2.82
14 0.421 0.419 0.009- 15 2.77 16 2.77 13 2.77 7 2.77 3 2.77 12 2.77 25 2.80 27 2.80
31 2.80
15 0.421 0.169 0.009- 16 2.77 14 2.77 13 2.77 2 2.77 11 2.77 8 2.77 21 2.79 22 2.79
31 2.82
16 0.172 0.419 0.009- 15 2.77 14 2.77 5 2.77 12 2.77 8 2.77 10 2.78 20 2.79 22 2.79
27 2.82
17 0.754 0.753 0.087- 36 2.76 21 2.77 40 2.77 38 2.77 30 2.77 18 2.77 19 2.77 28 2.77
20 2.77 11 2.79 1 2.80 10 2.80
18 0.754 0.503 0.087- 44 2.75 19 2.77 36 2.77 29 2.77 25 2.77 17 2.77 20 2.78 41 2.78
24 2.78 1 2.78 7 2.79 5 2.80
19 0.504 0.753 0.087- 41 2.76 23 2.77 18 2.77 26 2.77 38 2.77 25 2.77 17 2.77 45 2.78
21 2.78 3 2.79 2 2.80 1 2.80
20 0.004 0.503 0.087- 36 2.76 35 2.76 28 2.77 34 2.77 17 2.77 24 2.77 22 2.78 18 2.78
27 2.78 16 2.79 10 2.79 5 2.80
21 0.505 0.003 0.087- 38 2.76 30 2.77 17 2.77 39 2.77 22 2.77 23 2.77 31 2.78 19 2.78
37 2.78 15 2.79 11 2.80 2 2.80
22 0.255 0.253 0.088- 35 2.75 39 2.75 31 2.76 27 2.77 21 2.77 24 2.77 20 2.78 23 2.78
15 2.79 16 2.79 8 2.83 33 2.83
23 0.255 0.002 0.087- 46 2.76 19 2.77 39 2.77 32 2.77 24 2.77 45 2.77 21 2.77 26 2.77
22 2.78 2 2.80 4 2.81 8 2.81
24 0.005 0.252 0.087- 44 2.76 32 2.77 46 2.77 23 2.77 22 2.77 20 2.77 35 2.78 29 2.78
18 2.78 8 2.79 5 2.80 6 2.80
25 0.504 0.503 0.088- 41 2.75 31 2.76 27 2.76 26 2.76 29 2.77 19 2.77 42 2.77 18 2.77
43 2.78 14 2.80 3 2.81 7 2.82
26 0.255 0.752 0.088- 47 2.76 27 2.76 25 2.76 19 2.77 45 2.77 28 2.77 23 2.77 32 2.78
3 2.80 12 2.80 43 2.80 4 2.81
27 0.255 0.503 0.088- 34 2.75 31 2.76 25 2.76 26 2.76 22 2.77 20 2.78 28 2.78 43 2.78
33 2.79 14 2.80 12 2.81 16 2.82
28 0.004 0.753 0.087- 34 2.77 47 2.77 20 2.77 40 2.77 26 2.77 32 2.77 17 2.77 30 2.77
27 2.78 12 2.79 9 2.80 10 2.80
29 0.754 0.253 0.087- 44 2.75 48 2.76 30 2.77 25 2.77 31 2.77 18 2.77 32 2.77 24 2.78
13 2.78 7 2.79 6 2.82 42 2.82
30 0.754 0.003 0.087- 40 2.76 48 2.76 21 2.77 29 2.77 17 2.77 31 2.77 28 2.77 32 2.78
37 2.78 13 2.79 11 2.80 9 2.81
31 0.504 0.254 0.089- 37 2.75 25 2.76 27 2.76 22 2.76 42 2.77 29 2.77 30 2.77 21 2.78
33 2.79 14 2.80 15 2.82 13 2.82
32 0.005 0.003 0.087- 47 2.76 24 2.77 48 2.77 23 2.77 28 2.77 29 2.77 46 2.78 30 2.78
26 2.78 4 2.80 9 2.80 6 2.80
33 0.339 0.339 0.167- 43 2.73 42 2.74 51 2.77 50 2.77 37 2.77 34 2.77 35 2.78 39 2.79
27 2.79 31 2.79 22 2.83 49 2.90
34 0.087 0.587 0.165- 27 2.75 28 2.77 35 2.77 36 2.77 40 2.77 20 2.77 33 2.77 47 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.089 0.337 0.165- 22 2.75 39 2.76 20 2.76 34 2.77 46 2.77 36 2.78 44 2.78 24 2.78
33 2.78 58 2.80 57 2.80 51 2.81
36 0.838 0.587 0.164- 17 2.76 20 2.76 34 2.77 41 2.77 18 2.77 44 2.77 35 2.78 40 2.78
38 2.79 58 2.79 64 2.80 55 2.81
37 0.587 0.087 0.166- 31 2.75 38 2.77 39 2.77 40 2.77 33 2.77 42 2.77 48 2.78 21 2.78
30 2.78 56 2.79 52 2.80 50 2.81
38 0.587 0.838 0.165- 21 2.76 37 2.77 19 2.77 39 2.77 17 2.77 45 2.77 41 2.77 40 2.78
64 2.78 36 2.79 61 2.80 56 2.81
39 0.337 0.088 0.165- 22 2.75 35 2.76 37 2.77 46 2.77 21 2.77 23 2.77 38 2.77 33 2.79
45 2.79 61 2.79 57 2.80 50 2.82
40 0.837 0.837 0.165- 30 2.76 17 2.77 28 2.77 34 2.77 37 2.77 47 2.77 48 2.78 38 2.78
36 2.78 55 2.79 54 2.80 56 2.81
41 0.588 0.587 0.165- 25 2.75 19 2.76 45 2.77 36 2.77 43 2.77 38 2.77 60 2.77 42 2.78
18 2.78 44 2.78 64 2.80 62 2.81
42 0.586 0.338 0.166- 33 2.74 43 2.74 60 2.76 31 2.77 25 2.77 37 2.77 48 2.78 41 2.78
52 2.78 44 2.79 29 2.82 49 2.91
43 0.339 0.585 0.167- 33 2.73 42 2.74 41 2.77 53 2.77 45 2.78 34 2.78 25 2.78 27 2.78
47 2.79 62 2.80 26 2.80 49 2.90
44 0.839 0.336 0.164- 29 2.75 18 2.75 24 2.76 48 2.76 46 2.76 36 2.77 35 2.78 60 2.78
41 2.78 42 2.79 59 2.81 58 2.82
45 0.338 0.836 0.165- 62 2.75 47 2.76 41 2.77 26 2.77 23 2.77 38 2.77 46 2.77 43 2.78
19 2.78 39 2.79 63 2.81 61 2.81
46 0.088 0.087 0.165- 23 2.76 44 2.76 39 2.77 24 2.77 47 2.77 35 2.77 45 2.77 32 2.78
48 2.78 63 2.79 59 2.80 57 2.81
47 0.088 0.837 0.165- 26 2.76 32 2.76 45 2.76 28 2.77 46 2.77 40 2.77 48 2.78 34 2.78
53 2.78 43 2.79 54 2.81 63 2.82
48 0.837 0.088 0.165- 29 2.76 44 2.76 30 2.76 32 2.77 40 2.78 42 2.78 37 2.78 46 2.78
47 2.78 54 2.80 52 2.81 59 2.81
49 0.422 0.421 0.251- 65 2.31 52 2.80 50 2.80 51 2.80 60 2.81 53 2.82 62 2.82 33 2.90
43 2.90 42 2.91
50 0.421 0.170 0.245- 61 2.74 56 2.76 57 2.77 33 2.77 52 2.79 51 2.79 49 2.80 37 2.81
39 2.82
51 0.169 0.422 0.244- 58 2.75 57 2.76 33 2.77 55 2.77 53 2.79 50 2.79 34 2.80 49 2.80
35 2.81
52 0.673 0.169 0.244- 54 2.74 56 2.76 59 2.77 42 2.78 50 2.79 60 2.79 49 2.80 37 2.80
48 2.81
53 0.168 0.674 0.244- 54 2.74 55 2.75 63 2.77 43 2.77 47 2.78 51 2.79 34 2.79 62 2.82
49 2.82
54 0.920 0.922 0.244- 52 2.74 53 2.74 56 2.77 63 2.77 55 2.77 59 2.77 40 2.80 48 2.80
47 2.81
55 0.920 0.672 0.244- 64 2.75 53 2.75 51 2.77 56 2.77 58 2.77 54 2.77 40 2.79 34 2.80
36 2.81
56 0.671 0.922 0.244- 52 2.76 64 2.76 50 2.76 61 2.77 54 2.77 55 2.77 37 2.79 40 2.81
38 2.81
57 0.170 0.172 0.244- 58 2.76 61 2.76 51 2.76 50 2.77 63 2.77 59 2.77 35 2.80 39 2.80
46 2.81
58 0.921 0.421 0.244- 60 2.74 51 2.75 57 2.76 55 2.77 64 2.77 59 2.78 36 2.79 35 2.80
44 2.82
59 0.921 0.171 0.244- 60 2.74 63 2.74 52 2.77 57 2.77 54 2.77 58 2.78 46 2.80 48 2.81
44 2.81
60 0.675 0.420 0.243- 58 2.74 59 2.74 42 2.76 41 2.77 44 2.78 64 2.78 52 2.79 49 2.81
62 2.84
61 0.420 0.924 0.244- 50 2.74 62 2.74 57 2.76 56 2.77 64 2.79 63 2.79 39 2.79 38 2.80
45 2.81
62 0.420 0.677 0.244- 61 2.74 45 2.75 63 2.76 64 2.77 43 2.80 41 2.81 53 2.82 49 2.82
60 2.84
63 0.169 0.923 0.244- 59 2.74 62 2.76 57 2.77 54 2.77 53 2.77 61 2.79 46 2.79 45 2.81
47 2.82
64 0.672 0.672 0.244- 55 2.75 56 2.76 62 2.77 58 2.77 60 2.78 38 2.78 61 2.79 36 2.80
41 2.80
65 0.431 0.476 0.327- 69 1.46 68 1.60 70 1.85 49 2.31
66 0.349 0.444 0.381- 68 1.03
67 0.583 0.279 0.372- 70 0.98
68 0.292 0.512 0.354- 66 1.03 65 1.60
69 0.453 0.596 0.329- 65 1.46
70 0.513 0.375 0.380- 67 0.98 65 1.85
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 : 3092.6657
direct lattice vectors reciprocal lattice vectors
11.086898000 0.000000000 0.000000000 0.090196555 -0.052074997 0.000000000
5.543448330 9.601535700 0.000000000 0.000000000 0.104150006 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
11.086898000 11.086897997 29.052414000 0.104150006 0.104150006 0.034420548
position of ions in fractional coordinates (direct lattice)
0.671464420 0.669316930 0.008192380
0.421327490 0.919252400 0.008239050
0.421279180 0.669126910 0.008640050
0.171487550 0.919458920 0.008076480
0.921704590 0.418946470 0.007746230
0.922142690 0.168777060 0.007521550
0.671271940 0.419127430 0.008349610
0.171492280 0.168739690 0.007751680
0.921431770 0.919302340 0.008017550
0.921298730 0.669293060 0.008093440
0.671470150 0.919247680 0.008297760
0.171505360 0.669123420 0.008534310
0.671290680 0.169262260 0.008636580
0.421400490 0.419115850 0.009185920
0.421307890 0.169308180 0.008765870
0.171627870 0.418933500 0.008580920
0.754183890 0.753314600 0.087257140
0.754085470 0.503250230 0.086783190
0.504364110 0.752704840 0.087350970
0.004465340 0.503188230 0.086963240
0.504725450 0.003057230 0.087350940
0.255140350 0.253241550 0.087588180
0.255045020 0.002277920 0.087444820
0.005299820 0.252484430 0.086677810
0.504323380 0.502689490 0.088208120
0.254962780 0.752078590 0.087609600
0.255053160 0.502742980 0.088285260
0.004440660 0.753051150 0.087041580
0.754351010 0.253048320 0.086980050
0.754142900 0.003333150 0.087303930
0.504200610 0.253684830 0.088564830
0.004725180 0.002966900 0.086944580
0.338848700 0.338639070 0.167473650
0.087131640 0.587196170 0.164901670
0.088688230 0.336847500 0.164603410
0.837837720 0.586593500 0.164451750
0.587290870 0.087061260 0.165520970
0.586720210 0.837875440 0.164926780
0.337213580 0.088113920 0.164916750
0.837483390 0.837406270 0.164823070
0.587809380 0.587244450 0.165026500
0.586383720 0.337599580 0.166494550
0.338883400 0.585167450 0.166787220
0.838629020 0.336354940 0.163893260
0.337557300 0.836142120 0.165463920
0.088034460 0.087147430 0.164798220
0.087625030 0.837366110 0.164654970
0.837278150 0.087851230 0.164617530
0.421833610 0.421475700 0.250782610
0.420792670 0.170204920 0.244978280
0.169192200 0.421888470 0.244402190
0.672695380 0.169230750 0.244455670
0.167520750 0.673960500 0.243626290
0.920098490 0.921672370 0.243958130
0.920138390 0.671801200 0.243907450
0.670704920 0.921533920 0.244317810
0.170441380 0.172042680 0.244187300
0.921377040 0.421366570 0.243548310
0.921375160 0.171010310 0.243871510
0.675463750 0.419703660 0.242821830
0.420321700 0.923515400 0.244210540
0.420153530 0.676503650 0.244250080
0.168704310 0.923465960 0.244316710
0.671746530 0.672127320 0.243555280
0.430949420 0.476489580 0.326998470
0.349090020 0.444193910 0.380541360
0.582830330 0.279191690 0.371818820
0.292174220 0.512118130 0.354344460
0.452991860 0.595937780 0.328604950
0.513222360 0.375181520 0.379782080
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 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716669 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716669 0.034716669 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 = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 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 13.100928 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 -0.052074997 0.000000000
5.543448330 9.601535700 0.000000000 0.000000000 0.104150006 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
11.086898000 11.086897997 29.052414000 0.104150006 0.104150006 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)
0.67146442 0.66931693 0.00819238
0.42132749 0.91925240 0.00823905
0.42127918 0.66912691 0.00864005
0.17148755 0.91945892 0.00807648
0.92170459 0.41894647 0.00774623
0.92214269 0.16877706 0.00752155
0.67127194 0.41912743 0.00834961
0.17149228 0.16873969 0.00775168
0.92143177 0.91930234 0.00801755
0.92129873 0.66929306 0.00809344
0.67147015 0.91924768 0.00829776
0.17150536 0.66912342 0.00853431
0.67129068 0.16926226 0.00863658
0.42140049 0.41911585 0.00918592
0.42130789 0.16930818 0.00876587
0.17162787 0.41893350 0.00858092
0.75418389 0.75331460 0.08725714
0.75408547 0.50325023 0.08678319
0.50436411 0.75270484 0.08735097
0.00446534 0.50318823 0.08696324
0.50472545 0.00305723 0.08735094
0.25514035 0.25324155 0.08758818
0.25504502 0.00227792 0.08744482
0.00529982 0.25248443 0.08667781
0.50432338 0.50268949 0.08820812
0.25496278 0.75207859 0.08760960
0.25505316 0.50274298 0.08828526
0.00444066 0.75305115 0.08704158
0.75435101 0.25304832 0.08698005
0.75414290 0.00333315 0.08730393
0.50420061 0.25368483 0.08856483
0.00472518 0.00296690 0.08694458
0.33884870 0.33863907 0.16747365
0.08713164 0.58719617 0.16490167
0.08868823 0.33684750 0.16460341
0.83783772 0.58659350 0.16445175
0.58729087 0.08706126 0.16552097
0.58672021 0.83787544 0.16492678
0.33721358 0.08811392 0.16491675
0.83748339 0.83740627 0.16482307
0.58780938 0.58724445 0.16502650
0.58638372 0.33759958 0.16649455
0.33888340 0.58516745 0.16678722
0.83862902 0.33635494 0.16389326
0.33755730 0.83614212 0.16546392
0.08803446 0.08714743 0.16479822
0.08762503 0.83736611 0.16465497
0.83727815 0.08785123 0.16461753
0.42183361 0.42147570 0.25078261
0.42079267 0.17020492 0.24497828
0.16919220 0.42188847 0.24440219
0.67269538 0.16923075 0.24445567
0.16752075 0.67396050 0.24362629
0.92009849 0.92167237 0.24395813
0.92013839 0.67180120 0.24390745
0.67070492 0.92153392 0.24431781
0.17044138 0.17204268 0.24418730
0.92137704 0.42136657 0.24354831
0.92137516 0.17101031 0.24387151
0.67546375 0.41970366 0.24282183
0.42032170 0.92351540 0.24421054
0.42015353 0.67650365 0.24425008
0.16870431 0.92346596 0.24431671
0.67174653 0.67212732 0.24355528
0.43094942 0.47648958 0.32699847
0.34909002 0.44419391 0.38054136
0.58283033 0.27919169 0.37181882
0.29217422 0.51211813 0.35434446
0.45299186 0.59593778 0.32860495
0.51322236 0.37518152 0.37978208
position of ions in cartesian coordinates (Angst):
11.15478135 6.42647040 0.23800842
9.76704309 8.82623474 0.23936429
8.37994975 6.42464591 0.25101431
6.99823799 8.82821765 0.23464124
12.54125288 4.02252949 0.22504668
11.15930886 1.62051897 0.21851918
9.76573478 4.02426698 0.24257633
2.83671717 1.62016016 0.22520502
15.31192507 8.82671424 0.23292918
13.92453654 6.42624121 0.23513397
12.54032308 8.82618942 0.24106996
5.61071354 6.42461240 0.24794231
8.38082789 1.62517763 0.25091350
6.99537131 4.02415580 0.26687315
5.60954875 1.62561853 0.25466968
4.22515690 4.02240496 0.24929644
12.53752042 7.23297703 2.53503056
11.15021034 4.83197505 2.52126116
9.76441383 7.22712239 2.53775654
2.83890472 4.83137975 2.52649205
5.61278718 0.02935410 2.53775567
4.23254648 2.43150778 2.54464807
2.84028565 0.02187153 2.54048311
1.45839296 2.42423827 2.51819962
8.37801509 4.82659108 2.56265882
6.99585514 7.22110943 2.54527037
5.61467810 4.82710467 2.56489992
4.22373328 7.23044750 2.52876802
9.76617299 2.42965248 2.52698042
8.37958255 0.03200336 2.53638992
6.99630948 2.43576395 2.57302211
0.06883445 0.02848680 2.52594993
5.63400916 3.25145512 4.86551381
4.22111123 5.63798499 4.79079159
2.85057407 3.23425330 4.78212641
12.54077210 5.63219843 4.77772032
6.99385357 0.83592180 4.80878375
11.14962633 8.04489095 4.79152109
4.22710753 0.84602895 4.79122970
13.92721131 8.04038620 4.78850807
9.77234191 5.63844855 4.79441820
8.37264232 3.24147442 4.83706860
7.00101121 5.61850616 4.84557137
11.16236064 3.22952396 4.76149484
8.37757399 8.02824842 4.80712631
1.45912635 0.83674916 4.78778611
5.61338553 8.04000060 4.78362436
9.76981620 0.84350672 4.78253663
7.01325497 4.04681398 7.28584021
5.60880759 1.63422862 7.11721041
4.21453360 4.05077721 7.10047361
8.39622698 1.62487509 7.10202733
5.59335068 6.47105580 7.07793184
15.31028127 8.84947016 7.08757259
13.92557572 6.45032321 7.08610022
12.54451271 8.84814083 7.09802216
2.84337590 1.65187393 7.09423053
12.55103707 4.04576616 7.07566633
11.16317924 1.64196160 7.08505607
9.81540325 4.02979967 7.05456033
9.77952372 8.86716608 7.09490571
8.40836236 6.49547395 7.09605444
6.98959331 8.86669138 7.09799021
11.17348833 6.45345446 7.07586883
7.41928763 4.57503171 9.50009493
6.33269143 4.26494368 11.05564513
8.00946513 2.68066898 10.80223429
6.07820617 4.91712051 10.29456195
8.32582484 5.72191787 9.54676705
7.76984333 3.60231876 11.03358622
--------------------------------------------------------------------------------------------------------
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 4844 (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) : 0.4185369E+04 (-0.2504026E+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 = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405923.53057627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.63780428
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00101215
eigenvalues EBANDS = 2490.11892742
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4185.36946949 eV
energy without entropy = 4185.36845733 energy(sigma->0) = 4185.36913210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.4280974E+04 (-0.3877501E+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 = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405923.53057627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.63780428
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00222601
eigenvalues EBANDS = -1790.85583458
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60407866 eV
energy without entropy = -95.60630467 energy(sigma->0) = -95.60482066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.3177591E+03 (-0.2962055E+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 = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405923.53057627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.63780428
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00798718
eigenvalues EBANDS = -2108.62071947
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.36320237 eV
energy without entropy = -413.37118956 energy(sigma->0) = -413.36586477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8741701E+01 (-0.8604044E+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 = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405923.53057627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.63780428
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00973630
eigenvalues EBANDS = -2117.36417005
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.10490385 eV
energy without entropy = -422.11464015 energy(sigma->0) = -422.10814928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2891679E+00 (-0.2878498E+00)
number of electron 666.0000011 magnetization 66.9898141
augmentation part 187.8602619 magnetization 51.8635813
Broyden mixing:
rms(total) = 0.98433E+01 rms(broyden)= 0.98430E+01
rms(prec ) = 0.99091E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405923.53057627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.63780428
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00972713
eigenvalues EBANDS = -2117.65332882
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.39407178 eV
energy without entropy = -422.40379891 energy(sigma->0) = -422.39731416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9449
total energy-change (2. order) : 0.4671440E+02 (-0.9377513E+01)
number of electron 666.0000011 magnetization 63.8997159
augmentation part 197.7950529 magnetization 46.2204913
Broyden mixing:
rms(total) = 0.66143E+01 rms(broyden)= 0.66140E+01
rms(prec ) = 0.67981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0250
1.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405159.35431533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.59839622
PAW double counting = 51614.62289129 -49903.69346244
entropy T*S EENTRO = -0.00033146
eigenvalues EBANDS = -2745.33258819
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.67966753 eV
energy without entropy = -375.67933607 energy(sigma->0) = -375.67955704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9655
total energy-change (2. order) :-0.9678786E+02 (-0.1311632E+02)
number of electron 666.0000011 magnetization 60.8847222
augmentation part 194.1368274 magnetization 49.9475459
Broyden mixing:
rms(total) = 0.86927E+01 rms(broyden)= 0.86924E+01
rms(prec ) = 0.96523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8935
1.4271 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405984.52180952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.56543929
PAW double counting = 56396.31944140 -54730.09716229
entropy T*S EENTRO = -0.00906878
eigenvalues EBANDS = -1962.20411037
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -472.46752790 eV
energy without entropy = -472.45845912 energy(sigma->0) = -472.46450497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9593
total energy-change (2. order) : 0.1054356E+03 (-0.5584913E+01)
number of electron 666.0000011 magnetization 58.4517270
augmentation part 201.0736448 magnetization 43.5044795
Broyden mixing:
rms(total) = 0.25408E+01 rms(broyden)= 0.25405E+01
rms(prec ) = 0.27902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9860
2.0083 0.6349 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405358.70488951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.10090805
PAW double counting = 59596.66951414 -57965.81146929
entropy T*S EENTRO = -0.00602779
eigenvalues EBANDS = -2452.75968093
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.03190296 eV
energy without entropy = -367.02587517 energy(sigma->0) = -367.02989370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9911
total energy-change (2. order) :-0.4769595E+02 (-0.2520328E+01)
number of electron 666.0000011 magnetization 57.1886316
augmentation part 199.3768541 magnetization 45.9893999
Broyden mixing:
rms(total) = 0.60646E+01 rms(broyden)= 0.60644E+01
rms(prec ) = 0.80224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8406
2.1433 0.7146 0.3171 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405441.58465990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.17527199
PAW double counting = 60699.92293878 -59074.73336972
entropy T*S EENTRO = -0.00279597
eigenvalues EBANDS = -2410.98498177
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72785422 eV
energy without entropy = -414.72505825 energy(sigma->0) = -414.72692223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9944
total energy-change (2. order) : 0.4478838E+02 (-0.1100136E+01)
number of electron 666.0000011 magnetization 55.9660086
augmentation part 200.4945772 magnetization 39.5128091
Broyden mixing:
rms(total) = 0.28999E+01 rms(broyden)= 0.28996E+01
rms(prec ) = 0.35360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7658
2.2179 0.7717 0.4178 0.3026 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405466.45732016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64069954
PAW double counting = 61117.79648806 -59495.53429456
entropy T*S EENTRO = 0.00281677
eigenvalues EBANDS = -2340.86760735
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.93947532 eV
energy without entropy = -369.94229210 energy(sigma->0) = -369.94041425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9564
total energy-change (2. order) : 0.6049240E+01 (-0.3395256E+00)
number of electron 666.0000011 magnetization 54.8275068
augmentation part 200.3337470 magnetization 38.4274337
Broyden mixing:
rms(total) = 0.13069E+01 rms(broyden)= 0.13068E+01
rms(prec ) = 0.14269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
2.1300 0.7247 0.7247 0.2979 0.2979 0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405505.49323300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.99404053
PAW double counting = 61379.88925938 -59758.82914460
entropy T*S EENTRO = 0.00005399
eigenvalues EBANDS = -2293.93095414
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.89023547 eV
energy without entropy = -363.89028946 energy(sigma->0) = -363.89025347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9961
total energy-change (2. order) :-0.4985381E+01 (-0.2423477E+00)
number of electron 666.0000011 magnetization 53.4663682
augmentation part 200.1984421 magnetization 37.7546702
Broyden mixing:
rms(total) = 0.12896E+01 rms(broyden)= 0.12895E+01
rms(prec ) = 0.13609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7017
2.0756 0.8487 0.8487 0.4103 0.3057 0.3057 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405500.56862772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.93527489
PAW double counting = 61155.66317200 -59531.45860569
entropy T*S EENTRO = -0.00963063
eigenvalues EBANDS = -2303.91694170
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.87561649 eV
energy without entropy = -368.86598586 energy(sigma->0) = -368.87240628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9955
total energy-change (2. order) :-0.1630478E+01 (-0.1117455E+00)
number of electron 666.0000011 magnetization 51.3942559
augmentation part 199.9757470 magnetization 35.6002644
Broyden mixing:
rms(total) = 0.10220E+01 rms(broyden)= 0.10220E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
2.0925 0.9294 0.9294 0.6932 0.3280 0.3280 0.1170 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405515.28233083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.90811312
PAW double counting = 61087.52055873 -59462.16540416
entropy T*S EENTRO = -0.00422484
eigenvalues EBANDS = -2290.96254883
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.50609444 eV
energy without entropy = -370.50186960 energy(sigma->0) = -370.50468616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9830
total energy-change (2. order) :-0.2150835E+01 (-0.4288705E-01)
number of electron 666.0000011 magnetization 49.1527387
augmentation part 199.8286270 magnetization 33.6089244
Broyden mixing:
rms(total) = 0.81556E+00 rms(broyden)= 0.81555E+00
rms(prec ) = 0.84592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7112
2.0921 1.0693 1.0693 0.7072 0.4558 0.3335 0.3335 0.1170 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405552.20701261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.19897580
PAW double counting = 61186.43435122 -59561.90951952
entropy T*S EENTRO = -0.00853407
eigenvalues EBANDS = -2253.64493287
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.65692968 eV
energy without entropy = -372.64839562 energy(sigma->0) = -372.65408499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10287
total energy-change (2. order) :-0.2902738E+01 (-0.5496701E-01)
number of electron 666.0000011 magnetization 45.4013501
augmentation part 199.6954824 magnetization 30.1376539
Broyden mixing:
rms(total) = 0.74764E+00 rms(broyden)= 0.74761E+00
rms(prec ) = 0.77449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7421
2.1265 1.4425 1.2599 0.6640 0.6640 0.1170 0.3266 0.3266 0.2779 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405584.45083559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.22496732
PAW double counting = 61185.79516798 -59561.47678575
entropy T*S EENTRO = -0.00565662
eigenvalues EBANDS = -2222.12626741
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.55966769 eV
energy without entropy = -375.55401107 energy(sigma->0) = -375.55778215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11334
total energy-change (2. order) :-0.4221294E+01 (-0.1155866E+00)
number of electron 666.0000011 magnetization 41.6987037
augmentation part 199.5882314 magnetization 27.6222467
Broyden mixing:
rms(total) = 0.63855E+00 rms(broyden)= 0.63853E+00
rms(prec ) = 0.65696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7769
2.1681 2.1681 1.0732 0.6713 0.6713 0.5673 0.3209 0.3209 0.1170 0.2568
0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405620.42392593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.60173554
PAW double counting = 61127.60050006 -59503.28258569
entropy T*S EENTRO = -0.01308036
eigenvalues EBANDS = -2187.74334786
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.78096186 eV
energy without entropy = -379.76788150 energy(sigma->0) = -379.77660174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11494
total energy-change (2. order) :-0.3947106E+01 (-0.1226509E+00)
number of electron 666.0000011 magnetization 35.7316292
augmentation part 199.5345753 magnetization 22.9649492
Broyden mixing:
rms(total) = 0.57453E+00 rms(broyden)= 0.57452E+00
rms(prec ) = 0.58865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8745
2.9898 2.6175 1.0155 1.0155 0.6579 0.6579 0.1170 0.3256 0.3256 0.3131
0.2459 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405640.21366034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.11465928
PAW double counting = 60991.97578983 -59366.99560002
entropy T*S EENTRO = -0.01555907
eigenvalues EBANDS = -2170.07343958
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72806752 eV
energy without entropy = -383.71250846 energy(sigma->0) = -383.72288117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12382
total energy-change (2. order) :-0.5235298E+01 (-0.2563613E+00)
number of electron 666.0000011 magnetization 31.6661043
augmentation part 199.4966349 magnetization 20.9882343
Broyden mixing:
rms(total) = 0.65587E+00 rms(broyden)= 0.65586E+00
rms(prec ) = 0.69054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8979
3.9903 2.3887 1.0815 1.0815 0.6339 0.6339 0.3592 0.3409 0.3409 0.1170
0.2661 0.2316 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405654.85836601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.87509426
PAW double counting = 60784.81433583 -59158.69492016
entropy T*S EENTRO = -0.00897208
eigenvalues EBANDS = -2158.57027985
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96336564 eV
energy without entropy = -388.95439356 energy(sigma->0) = -388.96037495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11562
total energy-change (2. order) :-0.2816090E+01 (-0.1101487E+00)
number of electron 666.0000011 magnetization 27.4650745
augmentation part 199.4334606 magnetization 17.9795461
Broyden mixing:
rms(total) = 0.50404E+00 rms(broyden)= 0.50403E+00
rms(prec ) = 0.52748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
5.2904 2.2573 1.2020 1.2020 0.6719 0.6719 0.6787 0.1170 0.3269 0.3269
0.3337 0.2577 0.2107 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405662.41077359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.88494289
PAW double counting = 60731.40367971 -59105.16361230
entropy T*S EENTRO = -0.00662416
eigenvalues EBANDS = -2151.96681059
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.77945568 eV
energy without entropy = -391.77283152 energy(sigma->0) = -391.77724763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11837
total energy-change (2. order) :-0.3297484E+01 (-0.1200141E+00)
number of electron 666.0000011 magnetization 21.9404406
augmentation part 199.3573799 magnetization 14.1773122
Broyden mixing:
rms(total) = 0.49369E+00 rms(broyden)= 0.49368E+00
rms(prec ) = 0.50710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
7.4049 2.2405 1.4053 1.4053 0.7476 0.7476 0.6949 0.1170 0.3976 0.3193
0.3193 0.3397 0.2493 0.2122 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405659.23199876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.19182042
PAW double counting = 60759.17364597 -59133.52587369
entropy T*S EENTRO = -0.01898704
eigenvalues EBANDS = -2155.14528851
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.07693924 eV
energy without entropy = -395.05795220 energy(sigma->0) = -395.07061023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12188
total energy-change (2. order) :-0.3040912E+01 (-0.1339703E+00)
number of electron 666.0000011 magnetization 19.7145243
augmentation part 199.3329907 magnetization 14.7849694
Broyden mixing:
rms(total) = 0.58228E+00 rms(broyden)= 0.58227E+00
rms(prec ) = 0.59519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0789
7.7073 2.2558 1.4240 1.4240 0.7578 0.7578 0.6858 0.4034 0.3436 0.3175
0.3175 0.1170 0.2480 0.2126 0.1907 0.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405636.97851173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.49429734
PAW double counting = 60724.33667649 -59098.99759881
entropy T*S EENTRO = -0.02371918
eigenvalues EBANDS = -2177.42873801
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.11785154 eV
energy without entropy = -398.09413236 energy(sigma->0) = -398.10994514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.9657954E+00 (-0.1597997E-01)
number of electron 666.0000011 magnetization 19.4904297
augmentation part 199.3362369 magnetization 15.6026951
Broyden mixing:
rms(total) = 0.56611E+00 rms(broyden)= 0.56611E+00
rms(prec ) = 0.57591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
7.6244 2.2509 1.4258 1.4258 0.7591 0.7591 0.6869 0.1999 0.4135 0.3433
0.3183 0.3183 0.1170 0.2480 0.2134 0.1862 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405625.08979512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.55390942
PAW double counting = 60680.80154904 -59055.32179101
entropy T*S EENTRO = -0.01714057
eigenvalues EBANDS = -2189.49012111
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.08364697 eV
energy without entropy = -399.06650640 energy(sigma->0) = -399.07793345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10649
total energy-change (2. order) :-0.1130775E+00 (-0.2753781E-02)
number of electron 666.0000011 magnetization 18.2271988
augmentation part 199.3400557 magnetization 14.4439364
Broyden mixing:
rms(total) = 0.56284E+00 rms(broyden)= 0.56284E+00
rms(prec ) = 0.57245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9836
7.5727 2.2494 1.4257 1.4257 0.7611 0.7611 0.6863 0.3780 0.4146 0.3454
0.3180 0.3180 0.1170 0.2476 0.2138 0.1864 0.1864 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405624.05984385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.44239567
PAW double counting = 60676.96978006 -59051.47953125
entropy T*S EENTRO = -0.01592063
eigenvalues EBANDS = -2190.53334689
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.19672452 eV
energy without entropy = -399.18080389 energy(sigma->0) = -399.19141764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) :-0.2718408E+00 (-0.3565977E-02)
number of electron 666.0000011 magnetization 16.6221255
augmentation part 199.3353757 magnetization 13.4386705
Broyden mixing:
rms(total) = 0.57189E+00 rms(broyden)= 0.57189E+00
rms(prec ) = 0.58088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
7.9818 2.2385 1.4282 1.4282 0.7909 0.7909 0.7543 0.7543 0.6877 0.4310
0.3489 0.3204 0.3204 0.1170 0.2530 0.2530 0.2110 0.1933 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405618.15871840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.16330853
PAW double counting = 60660.38766012 -59034.85408105
entropy T*S EENTRO = -0.00863412
eigenvalues EBANDS = -2196.47784278
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46856532 eV
energy without entropy = -399.45993120 energy(sigma->0) = -399.46568728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11018
total energy-change (2. order) :-0.3098998E+00 (-0.3778471E-02)
number of electron 666.0000011 magnetization 13.0257394
augmentation part 199.3344498 magnetization 10.4687164
Broyden mixing:
rms(total) = 0.55571E+00 rms(broyden)= 0.55571E+00
rms(prec ) = 0.56431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1199
9.2414 2.2010 1.4682 1.4682 1.4205 1.4205 0.7552 0.7552 0.6849 0.4199
0.1170 0.3741 0.3288 0.3288 0.2993 0.2993 0.2496 0.2118 0.1925 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405610.94341811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.82717263
PAW double counting = 60646.86753014 -59021.33857183
entropy T*S EENTRO = 0.00102459
eigenvalues EBANDS = -2203.67194487
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.77846508 eV
energy without entropy = -399.77948967 energy(sigma->0) = -399.77880661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12288
total energy-change (2. order) :-0.6367195E+00 (-0.1025022E-01)
number of electron 666.0000011 magnetization 6.2369810
augmentation part 199.3403049 magnetization 4.6433787
Broyden mixing:
rms(total) = 0.47325E+00 rms(broyden)= 0.47325E+00
rms(prec ) = 0.48544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
13.5558 2.1499 1.9139 1.9139 1.4054 1.4054 0.7659 0.7659 0.7473 0.6469
0.4794 0.3773 0.3231 0.3231 0.1170 0.3134 0.2513 0.2513 0.2116 0.1926
0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405594.48829638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.13132697
PAW double counting = 60628.63888274 -59003.19935616
entropy T*S EENTRO = 0.01385951
eigenvalues EBANDS = -2219.99134359
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.41518453 eV
energy without entropy = -400.42904405 energy(sigma->0) = -400.41980437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13886
total energy-change (2. order) :-0.5372941E+00 (-0.2048241E-01)
number of electron 666.0000011 magnetization 4.5110321
augmentation part 199.4072768 magnetization 3.8882664
Broyden mixing:
rms(total) = 0.29040E+00 rms(broyden)= 0.29039E+00
rms(prec ) = 0.30046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
16.3227 2.0520 1.8173 1.8173 1.5851 1.5851 0.8282 0.8282 0.6857 0.6857
0.5377 0.1170 0.4128 0.3997 0.3221 0.3221 0.3014 0.2557 0.2487 0.2116
0.1925 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405544.90865009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.37787747
PAW double counting = 60634.92678955 -59009.83113205
entropy T*S EENTRO = 0.00660055
eigenvalues EBANDS = -2269.00370643
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.95247864 eV
energy without entropy = -400.95907918 energy(sigma->0) = -400.95467882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12022
total energy-change (2. order) :-0.1462377E+00 (-0.5611392E-02)
number of electron 666.0000011 magnetization 4.1811330
augmentation part 199.4424085 magnetization 3.8355195
Broyden mixing:
rms(total) = 0.25583E+00 rms(broyden)= 0.25582E+00
rms(prec ) = 0.27074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
18.3382 1.8470 1.8470 1.8903 1.8903 1.7626 0.9142 0.9142 0.6985 0.6985
0.6014 0.4552 0.3914 0.1170 0.3230 0.3230 0.3068 0.2616 0.2500 0.2115
0.2326 0.1926 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405519.02467444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.05034517
PAW double counting = 60681.30174363 -59056.64284065
entropy T*S EENTRO = 0.00617398
eigenvalues EBANDS = -2294.26920636
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.09871630 eV
energy without entropy = -401.10489028 energy(sigma->0) = -401.10077429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2996841E+00 (-0.3746869E-02)
number of electron 666.0000011 magnetization 4.1459420
augmentation part 199.4666220 magnetization 3.7810776
Broyden mixing:
rms(total) = 0.19960E+00 rms(broyden)= 0.19960E+00
rms(prec ) = 0.21346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5720
20.2189 2.1638 2.1638 2.0208 2.0208 1.5292 0.9777 0.9777 0.7155 0.7155
0.6065 0.4983 0.4326 0.1170 0.3703 0.3231 0.3231 0.3056 0.2514 0.2514
0.2116 0.1926 0.1596 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405498.50767737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.59573130
PAW double counting = 60746.83889839 -59122.70047834
entropy T*S EENTRO = 0.00585652
eigenvalues EBANDS = -2314.11047329
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.39840041 eV
energy without entropy = -401.40425694 energy(sigma->0) = -401.40035259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11095
total energy-change (2. order) :-0.3511538E+00 (-0.3731506E-02)
number of electron 666.0000011 magnetization 3.4205905
augmentation part 199.4901284 magnetization 2.9795513
Broyden mixing:
rms(total) = 0.13323E+00 rms(broyden)= 0.13323E+00
rms(prec ) = 0.14710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6092
21.7630 2.2682 2.2682 2.0903 2.0903 1.4597 1.0436 1.0436 0.7423 0.7423
0.6293 0.6293 0.4508 0.1170 0.3849 0.3228 0.3228 0.3268 0.2955 0.2533
0.2492 0.2115 0.1925 0.1596 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405474.47677533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.08111751
PAW double counting = 60808.35552758 -59184.70064980
entropy T*S EENTRO = 0.00674438
eigenvalues EBANDS = -2337.49526093
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.74955423 eV
energy without entropy = -401.75629860 energy(sigma->0) = -401.75180235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) :-0.1642400E+00 (-0.1410195E-02)
number of electron 666.0000011 magnetization 2.2002355
augmentation part 199.5196918 magnetization 1.8599457
Broyden mixing:
rms(total) = 0.10269E+00 rms(broyden)= 0.10269E+00
rms(prec ) = 0.11186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6279
23.1336 2.3836 2.3836 1.9692 1.9692 1.4260 1.1421 1.1421 0.7774 0.7774
0.6385 0.6385 0.5107 0.4423 0.1170 0.3918 0.3226 0.3226 0.3079 0.2886
0.2526 0.2503 0.2116 0.1926 0.1596 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405452.22676297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.79358896
PAW double counting = 60815.52141757 -59191.98914394
entropy T*S EENTRO = 0.00754621
eigenvalues EBANDS = -2359.50018240
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.91379419 eV
energy without entropy = -401.92134040 energy(sigma->0) = -401.91630959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) :-0.8952228E-01 (-0.9484239E-03)
number of electron 666.0000011 magnetization 1.0260237
augmentation part 199.5421725 magnetization 0.9092406
Broyden mixing:
rms(total) = 0.91655E-01 rms(broyden)= 0.91653E-01
rms(prec ) = 0.10056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6194
23.9085 2.4788 2.4788 1.8876 1.8876 1.4143 1.2294 1.2294 0.7991 0.7991
0.6538 0.6538 0.6087 0.4382 0.4031 0.1170 0.3228 0.3228 0.3240 0.2975
0.2536 0.2502 0.2116 0.2286 0.1925 0.1596 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405433.75046247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.60195708
PAW double counting = 60806.76461294 -59183.25668188
entropy T*S EENTRO = 0.00567657
eigenvalues EBANDS = -2377.84816108
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.00331646 eV
energy without entropy = -402.00899303 energy(sigma->0) = -402.00520865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10466
total energy-change (2. order) :-0.3650622E-01 (-0.8881441E-03)
number of electron 666.0000011 magnetization 0.3065214
augmentation part 199.5563872 magnetization 0.4108823
Broyden mixing:
rms(total) = 0.90352E-01 rms(broyden)= 0.90350E-01
rms(prec ) = 0.96054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
24.0805 2.5165 2.5165 1.8764 1.8764 1.4226 1.2552 1.2552 0.8036 0.8036
0.6552 0.6552 0.6258 0.4399 0.4399 0.3504 0.3237 0.3237 0.1170 0.2952
0.2952 0.2506 0.2506 0.2116 0.1596 0.1927 0.1911 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405416.59288517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.47565861
PAW double counting = 60795.79289674 -59172.27948867
entropy T*S EENTRO = 0.00646012
eigenvalues EBANDS = -2394.92220668
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.03982268 eV
energy without entropy = -402.04628280 energy(sigma->0) = -402.04197606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) :-0.5265629E-01 (-0.5559174E-03)
number of electron 666.0000011 magnetization 0.1983797
augmentation part 199.5611505 magnetization 0.4264982
Broyden mixing:
rms(total) = 0.84110E-01 rms(broyden)= 0.84109E-01
rms(prec ) = 0.86128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
24.0414 2.5289 2.5289 1.8864 1.8864 1.4123 1.2961 1.2961 0.8102 0.8102
0.7397 0.6355 0.6355 0.6466 0.4612 0.1170 0.3723 0.3723 0.3224 0.3224
0.3060 0.2753 0.2538 0.2498 0.2116 0.1925 0.1596 0.1750 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405402.78480635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.36318432
PAW double counting = 60788.96686498 -59165.43310999
entropy T*S EENTRO = 0.00637067
eigenvalues EBANDS = -2408.69072499
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.09247898 eV
energy without entropy = -402.09884965 energy(sigma->0) = -402.09460253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) :-0.7038021E-01 (-0.3521270E-03)
number of electron 666.0000011 magnetization 0.3869948
augmentation part 199.5541218 magnetization 0.6057958
Broyden mixing:
rms(total) = 0.70518E-01 rms(broyden)= 0.70518E-01
rms(prec ) = 0.71534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
24.0920 2.6268 2.6268 1.8856 1.8856 1.6595 1.6595 1.0925 1.0925 0.7880
0.7880 0.7447 0.7447 0.6835 0.4866 0.4393 0.3905 0.1170 0.3227 0.3227
0.3149 0.2993 0.2586 0.2509 0.2509 0.2116 0.1926 0.1596 0.1743 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405393.83746423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.27551959
PAW double counting = 60785.61856572 -59162.03358150
entropy T*S EENTRO = 0.00649700
eigenvalues EBANDS = -2417.67213814
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.16285918 eV
energy without entropy = -402.16935619 energy(sigma->0) = -402.16502485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.1778557E-01 (-0.5420875E-03)
number of electron 666.0000011 magnetization 0.1727233
augmentation part 199.5431312 magnetization 0.3046753
Broyden mixing:
rms(total) = 0.48983E-01 rms(broyden)= 0.48983E-01
rms(prec ) = 0.50288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
24.3513 3.2400 2.2141 2.2141 1.9069 1.9069 1.5430 1.1219 1.1219 0.8269
0.8269 0.7371 0.6740 0.6740 0.5844 0.4503 0.4109 0.1170 0.3701 0.3228
0.3228 0.3019 0.3019 0.2528 0.2528 0.2482 0.2116 0.1926 0.1596 0.1741
0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405381.89792420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.24612634
PAW double counting = 60783.37783812 -59159.71308473
entropy T*S EENTRO = 0.00596890
eigenvalues EBANDS = -2429.67931156
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.18064475 eV
energy without entropy = -402.18661366 energy(sigma->0) = -402.18263439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10670
total energy-change (2. order) :-0.7830786E-02 (-0.2571566E-03)
number of electron 666.0000011 magnetization 0.1255149
augmentation part 199.5452223 magnetization 0.2701634
Broyden mixing:
rms(total) = 0.48287E-01 rms(broyden)= 0.48286E-01
rms(prec ) = 0.49984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
24.3949 3.5132 2.3188 2.3188 1.9127 1.9127 1.4714 1.1725 1.1725 0.8685
0.8685 0.7349 0.6963 0.6963 0.6069 0.4864 0.4404 0.1170 0.3834 0.3228
0.3228 0.3193 0.3082 0.2777 0.2116 0.2552 0.2483 0.2466 0.1926 0.1596
0.1741 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405372.27266032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.21606825
PAW double counting = 60776.91203859 -59153.18806594
entropy T*S EENTRO = 0.00598008
eigenvalues EBANDS = -2439.34157857
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.18847554 eV
energy without entropy = -402.19445562 energy(sigma->0) = -402.19046890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10711
total energy-change (2. order) :-0.1680060E-01 (-0.1712568E-03)
number of electron 666.0000011 magnetization 0.2717604
augmentation part 199.5455907 magnetization 0.4015831
Broyden mixing:
rms(total) = 0.47813E-01 rms(broyden)= 0.47813E-01
rms(prec ) = 0.50215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
24.3311 4.1175 2.4894 2.4894 1.8937 1.8937 1.3962 1.3137 1.3137 0.9282
0.9282 0.7362 0.7362 0.6751 0.6751 0.5853 0.4486 0.1170 0.3923 0.3640
0.3228 0.3228 0.3071 0.2954 0.2541 0.2503 0.2503 0.2116 0.1926 0.1596
0.1703 0.1740 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405366.84540011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.19366337
PAW double counting = 60773.22643813 -59149.45462444
entropy T*S EENTRO = 0.00582854
eigenvalues EBANDS = -2444.81092402
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.20527614 eV
energy without entropy = -402.21110468 energy(sigma->0) = -402.20721899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11701
total energy-change (2. order) :-0.2440665E-01 (-0.4118548E-03)
number of electron 666.0000011 magnetization 0.3432318
augmentation part 199.5434204 magnetization 0.3869328
Broyden mixing:
rms(total) = 0.28911E-01 rms(broyden)= 0.28910E-01
rms(prec ) = 0.30688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
24.2581 5.4070 2.5275 2.5275 1.8814 1.8814 1.4066 1.3263 1.3263 1.0335
1.0335 0.7709 0.7709 0.7107 0.7107 0.6017 0.4846 0.4262 0.1170 0.3891
0.3227 0.3227 0.3513 0.3082 0.2936 0.2532 0.2502 0.2502 0.2116 0.1926
0.1596 0.1742 0.1713 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405358.19357321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.17399006
PAW double counting = 60770.93205862 -59147.07544175
entropy T*S EENTRO = 0.00577914
eigenvalues EBANDS = -2453.55223802
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.22968279 eV
energy without entropy = -402.23546193 energy(sigma->0) = -402.23160917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11817
total energy-change (2. order) :-0.1244877E+00 (-0.4729820E-03)
number of electron 666.0000011 magnetization 0.1578711
augmentation part 199.5388087 magnetization 0.1407498
Broyden mixing:
rms(total) = 0.24967E-01 rms(broyden)= 0.24966E-01
rms(prec ) = 0.27819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6048
24.3584 7.3659 2.4946 2.4946 1.8829 1.8829 2.0147 1.2669 1.2669 1.0609
1.0609 0.8292 0.8292 0.7278 0.7278 0.6246 0.5781 0.4459 0.1170 0.3910
0.3740 0.3227 0.3227 0.3106 0.3016 0.2849 0.2519 0.2519 0.2489 0.2116
0.1926 0.1596 0.1741 0.1708 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405351.19498249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.05450181
PAW double counting = 60772.55349398 -59148.65121340
entropy T*S EENTRO = 0.00573089
eigenvalues EBANDS = -2460.60144367
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.35417050 eV
energy without entropy = -402.35990139 energy(sigma->0) = -402.35608080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11681
total energy-change (2. order) :-0.2290658E+00 (-0.4382723E-03)
number of electron 666.0000011 magnetization 0.0357390
augmentation part 199.5403209 magnetization 0.0282049
Broyden mixing:
rms(total) = 0.15281E-01 rms(broyden)= 0.15280E-01
rms(prec ) = 0.16923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6351
24.5801 8.8367 2.5270 2.5270 2.2823 1.8796 1.8796 1.2658 1.2658 1.1483
1.1483 0.8231 0.8231 0.7177 0.7177 0.6960 0.5936 0.4969 0.4109 0.4109
0.1170 0.3590 0.3228 0.3228 0.3094 0.2971 0.2761 0.2536 0.2495 0.2495
0.2116 0.1926 0.1596 0.1741 0.1707 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405346.27119964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.81767231
PAW double counting = 60779.58815419 -59155.72328474
entropy T*S EENTRO = 0.00567024
eigenvalues EBANDS = -2465.47999103
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.58323629 eV
energy without entropy = -402.58890653 energy(sigma->0) = -402.58512637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.7242443E-01 (-0.1152217E-03)
number of electron 666.0000011 magnetization -0.0129332
augmentation part 199.5425208 magnetization -0.0044193
Broyden mixing:
rms(total) = 0.11035E-01 rms(broyden)= 0.11035E-01
rms(prec ) = 0.11964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
24.7547 10.0333 2.5512 2.5512 2.4054 1.8780 1.8780 1.3219 1.3219 1.2358
1.2358 0.8524 0.8524 0.7272 0.7272 0.7106 0.5868 0.5868 0.4208 0.4208
0.1170 0.3664 0.3228 0.3228 0.3315 0.3078 0.2935 0.2116 0.2617 0.2485
0.2524 0.2508 0.1926 0.1596 0.1741 0.1707 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405345.09937753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.74234423
PAW double counting = 60782.77766610 -59158.94279935
entropy T*S EENTRO = 0.00579408
eigenvalues EBANDS = -2466.61903062
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.65566072 eV
energy without entropy = -402.66145479 energy(sigma->0) = -402.65759207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10764
total energy-change (2. order) :-0.3038334E-01 (-0.6699029E-04)
number of electron 666.0000011 magnetization 0.0432726
augmentation part 199.5439029 magnetization 0.0538725
Broyden mixing:
rms(total) = 0.78584E-02 rms(broyden)= 0.78581E-02
rms(prec ) = 0.86541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
24.6871 10.8593 2.5628 2.5628 2.4451 1.8828 1.8828 1.3510 1.3510 1.3103
1.3103 0.8739 0.8739 0.7337 0.7337 0.6966 0.6966 0.6099 0.4810 0.4583
0.1170 0.3847 0.3731 0.3228 0.3228 0.3147 0.3023 0.2932 0.2116 0.2545
0.2545 0.2487 0.2487 0.1926 0.1596 0.1741 0.1707 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405345.28760933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.71661737
PAW double counting = 60783.71144220 -59159.88962902
entropy T*S EENTRO = 0.00581645
eigenvalues EBANDS = -2466.42242410
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.68604406 eV
energy without entropy = -402.69186051 energy(sigma->0) = -402.68798287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10370
total energy-change (2. order) :-0.6708710E-02 (-0.2197448E-04)
number of electron 666.0000011 magnetization 0.0779029
augmentation part 199.5423342 magnetization 0.0726080
Broyden mixing:
rms(total) = 0.68063E-02 rms(broyden)= 0.68060E-02
rms(prec ) = 0.78719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6449
24.6371 11.2599 2.6211 2.6211 2.5846 1.8836 1.8836 1.4400 1.4400 1.2799
1.2799 0.9030 0.8609 0.8609 0.7228 0.7228 0.7212 0.6253 0.5177 0.4488
0.1170 0.3858 0.3858 0.3228 0.3228 0.3321 0.3027 0.3027 0.2865 0.2116
0.2534 0.2511 0.2495 0.2465 0.1926 0.1596 0.1741 0.1707 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405346.29685158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.71739876
PAW double counting = 60784.02253021 -59160.20205886
entropy T*S EENTRO = 0.00583529
eigenvalues EBANDS = -2465.41934895
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69275277 eV
energy without entropy = -402.69858805 energy(sigma->0) = -402.69469786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9348
total energy-change (2. order) :-0.2665304E-02 (-0.1046271E-04)
number of electron 666.0000011 magnetization 0.0410301
augmentation part 199.5413377 magnetization 0.0267239
Broyden mixing:
rms(total) = 0.42853E-02 rms(broyden)= 0.42851E-02
rms(prec ) = 0.46765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6400
24.7718 11.3984 2.7741 2.7741 2.5045 1.8822 1.8822 1.5376 1.5376 1.2028
1.2028 1.1879 0.8794 0.8794 0.7242 0.7242 0.6583 0.6583 0.5778 0.5778
0.4381 0.4040 0.1170 0.3679 0.3228 0.3228 0.3340 0.3081 0.2956 0.2792
0.2116 0.2524 0.2524 0.2491 0.2454 0.1926 0.1596 0.1741 0.1707 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405347.75106836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.72067089
PAW double counting = 60785.63811702 -59161.83489070
entropy T*S EENTRO = 0.00579441
eigenvalues EBANDS = -2463.95378370
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69541807 eV
energy without entropy = -402.70121248 energy(sigma->0) = -402.69734954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8346
total energy-change (2. order) :-0.8829998E-03 (-0.4762956E-05)
number of electron 666.0000011 magnetization 0.0049105
augmentation part 199.5413840 magnetization -0.0017452
Broyden mixing:
rms(total) = 0.23731E-02 rms(broyden)= 0.23728E-02
rms(prec ) = 0.26294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6286
24.8502 11.4628 2.8740 2.8740 2.1844 2.1844 1.8819 1.8819 1.3209 1.3209
1.2238 1.2238 0.8795 0.8795 0.7250 0.7250 0.7144 0.7144 0.5919 0.5919
0.4382 0.4382 0.1170 0.3764 0.3764 0.3228 0.3228 0.3248 0.3062 0.2956
0.2746 0.2116 0.2523 0.2523 0.2489 0.2443 0.1926 0.1596 0.1741 0.1707
0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405348.55507999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.72142629
PAW double counting = 60785.21432420 -59161.41799023
entropy T*S EENTRO = 0.00577653
eigenvalues EBANDS = -2463.14450023
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69630107 eV
energy without entropy = -402.70207760 energy(sigma->0) = -402.69822658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7659
total energy-change (2. order) :-0.6637963E-03 (-0.2989050E-05)
number of electron 666.0000011 magnetization -0.0070682
augmentation part 199.5414575 magnetization -0.0062126
Broyden mixing:
rms(total) = 0.14144E-02 rms(broyden)= 0.14140E-02
rms(prec ) = 0.16560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6200
24.8798 11.5014 2.8284 2.8284 2.5091 2.5091 1.8819 1.8819 1.2769 1.2769
1.1479 1.1396 1.1396 0.8542 0.8542 0.7210 0.7210 0.7159 0.6274 0.6274
0.5340 0.4521 0.1170 0.3917 0.3777 0.3228 0.3228 0.3415 0.3122 0.3046
0.2944 0.2116 0.1926 0.2714 0.2522 0.2522 0.2490 0.2443 0.1596 0.1741
0.1707 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405349.36636838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.72309186
PAW double counting = 60783.98793529 -59160.19233726
entropy T*S EENTRO = 0.00576013
eigenvalues EBANDS = -2462.33478887
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69696487 eV
energy without entropy = -402.70272499 energy(sigma->0) = -402.69888491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6854
total energy-change (2. order) :-0.6585248E-03 (-0.1395345E-05)
number of electron 666.0000011 magnetization -0.0056444
augmentation part 199.5411992 magnetization -0.0025585
Broyden mixing:
rms(total) = 0.14736E-02 rms(broyden)= 0.14733E-02
rms(prec ) = 0.16569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
24.8837 11.5393 2.8952 2.8952 2.5915 2.5915 1.8820 1.8820 1.3197 1.3197
1.3073 1.1512 1.1512 0.8511 0.8511 0.7183 0.7183 0.6631 0.6631 0.6560
0.5554 0.4470 0.1170 0.4149 0.3849 0.3741 0.3228 0.3228 0.3332 0.3049
0.3015 0.2876 0.2116 0.1926 0.2663 0.2525 0.2517 0.2490 0.2438 0.1596
0.1741 0.1707 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405350.15241612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.72562732
PAW double counting = 60783.26768960 -59159.47238762
entropy T*S EENTRO = 0.00574793
eigenvalues EBANDS = -2461.55162686
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69762339 eV
energy without entropy = -402.70337132 energy(sigma->0) = -402.69953937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6530
total energy-change (2. order) :-0.6840310E-03 (-0.8170406E-06)
number of electron 666.0000011 magnetization -0.0046539
augmentation part 199.5407751 magnetization -0.0022636
Broyden mixing:
rms(total) = 0.97024E-03 rms(broyden)= 0.96981E-03
rms(prec ) = 0.11047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6007
24.8952 11.5673 2.9820 2.9820 2.6682 2.6682 1.8821 1.8821 1.4394 1.4081
1.4081 1.1832 1.1832 0.8708 0.8708 0.7219 0.7219 0.7216 0.7216 0.6316
0.6316 0.5259 0.4496 0.1170 0.3937 0.3809 0.3228 0.3228 0.3543 0.3185
0.3067 0.2949 0.2116 0.1926 0.2749 0.2527 0.2527 0.2496 0.2496 0.2437
0.1596 0.1741 0.1707 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405350.78991604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.72770890
PAW double counting = 60782.91523716 -59159.12022901
entropy T*S EENTRO = 0.00574062
eigenvalues EBANDS = -2460.91659143
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69830742 eV
energy without entropy = -402.70404804 energy(sigma->0) = -402.70022096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6251
total energy-change (2. order) :-0.6968421E-03 (-0.6658746E-06)
number of electron 666.0000011 magnetization -0.0026660
augmentation part 199.5404941 magnetization -0.0009032
Broyden mixing:
rms(total) = 0.71962E-03 rms(broyden)= 0.71905E-03
rms(prec ) = 0.80125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
24.5103 11.5835 3.7485 2.4395 2.4395 1.7012 1.7012 1.8253 1.8253 1.2484
1.2484 0.8793 0.8242 0.8242 0.7002 0.6368 0.5967 0.5733 0.4565 0.4565
0.3852 0.3665 0.3665 0.1498 0.1600 0.1748 0.1691 0.1708 0.1926 0.2087
0.3279 0.3177 0.2988 0.2946 0.2749 0.2579 0.2429 0.2519 0.2480 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405351.36282443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.72922986
PAW double counting = 60782.69968416 -59158.90507081
entropy T*S EENTRO = 0.00573451
eigenvalues EBANDS = -2460.34549993
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69900426 eV
energy without entropy = -402.70473878 energy(sigma->0) = -402.70091577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5747
total energy-change (2. order) :-0.3029930E-03 (-0.4089504E-06)
number of electron 666.0000011 magnetization 0.0010794
augmentation part 199.5404498 magnetization 0.0020686
Broyden mixing:
rms(total) = 0.43273E-03 rms(broyden)= 0.43182E-03
rms(prec ) = 0.50572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6405
24.4932 11.6137 4.4409 2.4922 2.4922 1.6994 1.6994 1.9720 1.9720 1.2792
1.2792 1.0188 0.8264 0.8264 0.7802 0.6728 0.6036 0.6036 0.5677 0.4610
0.3931 0.3677 0.3677 0.3656 0.1492 0.1600 0.1748 0.1691 0.1708 0.1926
0.2089 0.3229 0.3117 0.2978 0.2939 0.2740 0.2575 0.2426 0.2517 0.2472
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405351.78186765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.73042989
PAW double counting = 60782.65541266 -59158.86121531
entropy T*S EENTRO = 0.00573954
eigenvalues EBANDS = -2459.92754877
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69930726 eV
energy without entropy = -402.70504680 energy(sigma->0) = -402.70122044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5507
total energy-change (2. order) :-0.2378251E-03 (-0.3408058E-06)
number of electron 666.0000011 magnetization 0.0015565
augmentation part 199.5404134 magnetization 0.0015148
Broyden mixing:
rms(total) = 0.27405E-03 rms(broyden)= 0.27263E-03
rms(prec ) = 0.31970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6335
24.5107 11.6245 4.7904 2.5758 2.5758 1.7037 1.7037 2.0018 2.0018 1.2710
1.2710 1.1664 0.8209 0.8209 0.8559 0.7044 0.6368 0.5847 0.5847 0.4888
0.4596 0.3928 0.3693 0.3604 0.3604 0.1492 0.1600 0.1748 0.1691 0.1708
0.1926 0.2089 0.3218 0.3103 0.2984 0.2941 0.2738 0.2574 0.2426 0.2517
0.2469 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405352.12141879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.73120112
PAW double counting = 60782.77396662 -59158.98081052
entropy T*S EENTRO = 0.00573990
eigenvalues EBANDS = -2459.58796578
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69954508 eV
energy without entropy = -402.70528498 energy(sigma->0) = -402.70145838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4044
total energy-change (2. order) :-0.1228790E-03 (-0.1359446E-06)
number of electron 666.0000011 magnetization 0.0000538
augmentation part 199.5404110 magnetization -0.0001835
Broyden mixing:
rms(total) = 0.19808E-03 rms(broyden)= 0.19613E-03
rms(prec ) = 0.23241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
24.5209 11.6272 5.1130 2.6848 2.6848 1.7001 1.7001 2.0047 2.0047 1.4066
1.2645 1.2645 0.9626 0.8212 0.8212 0.7577 0.6538 0.5924 0.5924 0.5596
0.4618 0.4021 0.3697 0.3697 0.3781 0.1500 0.1600 0.1748 0.1691 0.1708
0.1926 0.2088 0.3292 0.3205 0.3062 0.2983 0.2938 0.2738 0.2572 0.2426
0.2518 0.2470 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405352.25474014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.73134259
PAW double counting = 60782.80377062 -59159.01058896
entropy T*S EENTRO = 0.00573933
eigenvalues EBANDS = -2459.45493378
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69966796 eV
energy without entropy = -402.70540729 energy(sigma->0) = -402.70158107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3811
total energy-change (2. order) :-0.5615447E-04 (-0.9408701E-07)
number of electron 666.0000011 magnetization -0.0004578
augmentation part 199.5404381 magnetization -0.0003897
Broyden mixing:
rms(total) = 0.14347E-03 rms(broyden)= 0.14078E-03
rms(prec ) = 0.17210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6202
24.5222 11.6335 5.3775 2.7508 2.7508 1.7001 1.7001 2.0041 2.0041 1.6387
1.2605 1.2605 1.0657 0.8195 0.8195 0.7910 0.6625 0.6238 0.5807 0.5807
0.5169 0.4580 0.3934 0.3667 0.3667 0.3757 0.1495 0.1600 0.1748 0.1691
0.1708 0.1926 0.2091 0.3223 0.3147 0.2983 0.2945 0.2735 0.2575 0.2425
0.2517 0.2468 0.2488 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405352.34442777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.73134357
PAW double counting = 60782.79304271 -59158.99949784
entropy T*S EENTRO = 0.00574201
eigenvalues EBANDS = -2459.36566917
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69972412 eV
energy without entropy = -402.70546613 energy(sigma->0) = -402.70163812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3422
total energy-change (2. order) :-0.2252389E-04 (-0.5959444E-07)
number of electron 666.0000011 magnetization -0.0003736
augmentation part 199.5404392 magnetization -0.0002111
Broyden mixing:
rms(total) = 0.10097E-03 rms(broyden)= 0.97110E-04
rms(prec ) = 0.12211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5733
21.0800 11.1872 5.2758 2.4765 1.6743 1.6743 2.1642 1.9028 1.8048 1.1970
1.0807 1.0807 0.7721 0.7721 0.6750 0.5828 0.5828 0.5929 0.5560 0.4317
0.3938 0.3719 0.3719 0.3656 0.1596 0.1924 0.1740 0.1691 0.1708 0.3272
0.3105 0.2934 0.2770 0.2729 0.2638 0.2638 0.2417 0.2509 0.2509 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405352.40795002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.73137681
PAW double counting = 60782.79136465 -59158.99754587
entropy T*S EENTRO = 0.00574080
eigenvalues EBANDS = -2459.30247539
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69974664 eV
energy without entropy = -402.70548744 energy(sigma->0) = -402.70166024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1897707E-04 (-0.4380354E-07)
number of electron 666.0000011 magnetization -0.0001730
augmentation part 199.5404221 magnetization -0.0000478
Broyden mixing:
rms(total) = 0.94522E-04 rms(broyden)= 0.90392E-04
rms(prec ) = 0.11008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5629
21.0972 11.1860 5.4663 2.5689 1.6725 1.6725 2.2347 2.0374 1.8334 1.2277
1.0712 1.0712 0.9047 0.7518 0.7518 0.6018 0.6018 0.5668 0.5668 0.4871
0.4022 0.3754 0.3754 0.3715 0.1596 0.1740 0.1691 0.1708 0.1924 0.3309
0.3255 0.3092 0.2922 0.2735 0.2657 0.2657 0.2620 0.2417 0.2510 0.2510
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405352.46774014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.73144206
PAW double counting = 60782.79118511 -59158.99717501
entropy T*S EENTRO = 0.00574016
eigenvalues EBANDS = -2459.24296018
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69976562 eV
energy without entropy = -402.70550578 energy(sigma->0) = -402.70167900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2987
total energy-change (2. order) :-0.1523304E-04 (-0.3078300E-07)
number of electron 666.0000011 magnetization -0.0004767
augmentation part 199.5404152 magnetization -0.0004154
Broyden mixing:
rms(total) = 0.62762E-04 rms(broyden)= 0.56355E-04
rms(prec ) = 0.70606E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
21.0795 11.1812 5.6737 2.7541 2.3400 1.6722 1.6722 2.1079 1.8519 1.2170
1.2170 1.0647 1.0647 0.7704 0.7704 0.6280 0.6280 0.5697 0.5697 0.5632
0.4139 0.3989 0.3716 0.3716 0.3759 0.1596 0.1740 0.1691 0.1708 0.1924
0.3272 0.3125 0.3016 0.2894 0.2731 0.2656 0.2656 0.2608 0.2417 0.2508
0.2508 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405352.51274221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.73149225
PAW double counting = 60782.79319312 -59158.99904665
entropy T*S EENTRO = 0.00574061
eigenvalues EBANDS = -2459.19816035
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69978085 eV
energy without entropy = -402.70552146 energy(sigma->0) = -402.70169439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3062
total energy-change (2. order) :-0.1344639E-04 (-0.3396993E-07)
number of electron 666.0000011 magnetization -0.0005458
augmentation part 199.5404126 magnetization -0.0004130
Broyden mixing:
rms(total) = 0.57695E-04 rms(broyden)= 0.50651E-04
rms(prec ) = 0.57996E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
21.1632 11.1803 5.8705 3.0819 2.4561 1.6604 1.6604 2.1106 1.8480 1.4513
1.2305 1.0629 1.0629 0.7988 0.7674 0.7674 0.5668 0.5668 0.5998 0.5998
0.5199 0.4114 0.3834 0.3834 0.3766 0.3507 0.1597 0.1740 0.1691 0.1708
0.1924 0.3265 0.3108 0.2971 0.2843 0.2731 0.2663 0.2663 0.2415 0.2470
0.2511 0.2511 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405352.55101320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.73151146
PAW double counting = 60782.78402821 -59158.98980703
entropy T*S EENTRO = 0.00574038
eigenvalues EBANDS = -2459.15999648
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69979430 eV
energy without entropy = -402.70553467 energy(sigma->0) = -402.70170775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2975
total energy-change (2. order) :-0.8279654E-05 (-0.3448704E-07)
number of electron 666.0000011 magnetization -0.0005458
augmentation part 199.5404126 magnetization -0.0004130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 355888.20074717
-Hartree energ DENC = -405352.57727332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.73152679
PAW double counting = 60782.78235305 -59158.98816986
entropy T*S EENTRO = 0.00574037
eigenvalues EBANDS = -2459.13372199
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69980258 eV
energy without entropy = -402.70554295 energy(sigma->0) = -402.70171603
--------------------------------------------------------------------------------------------------------
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 -73.8432 2 -73.8363 3 -73.8335 4 -73.8027 5 -73.8206
6 -73.7877 7 -73.8350 8 -73.7846 9 -73.8328 10 -73.8424
11 -73.8510 12 -73.8300 13 -73.8464 14 -73.8492 15 -73.8522
16 -73.8355 17 -74.3705 18 -74.3544 19 -74.3500 20 -74.3641
21 -74.3579 22 -74.3148 23 -74.3617 24 -74.3694 25 -74.3500
26 -74.2977 27 -74.3349 28 -74.3502 29 -74.3010 30 -74.3607
31 -74.3540 32 -74.3551 33 -74.3366 34 -74.3487 35 -74.3497
36 -74.3630 37 -74.3527 38 -74.3631 39 -74.3443 40 -74.3548
41 -74.3523 42 -74.3053 43 -74.3038 44 -74.3547 45 -74.3799
46 -74.3424 47 -74.3431 48 -74.3430 49 -74.3005 50 -73.8186
51 -73.8221 52 -73.8252 53 -73.8298 54 -73.8730 55 -73.8709
56 -73.8676 57 -73.8510 58 -73.8783 59 -73.8670 60 -73.8390
61 -73.8522 62 -73.9222 63 -73.8226 64 -73.8548 65 -95.9283
66 -40.2302 67 -40.6388 68 -77.1492 69 -76.6681 70 -76.8645
E-fermi : -0.1883 XC(G=0): -5.0633 alpha+bet : -5.3417
Fermi energy: -0.1882611332
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9755 1.00000
2 -21.5891 1.00000
3 -20.4490 1.00000
4 -12.6842 1.00000
5 -9.9634 1.00000
6 -9.7648 1.00000
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299 -0.7249 1.00000
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303 -0.6674 1.00000
304 -0.6642 1.00000
305 -0.6215 1.00000
306 -0.5332 1.00000
307 -0.5238 1.00000
308 -0.5170 1.00000
309 -0.5083 1.00000
310 -0.4840 1.00000
311 -0.4387 1.00000
312 -0.4240 1.00000
313 -0.3976 1.00000
314 -0.3421 1.00006
315 -0.3360 1.00012
316 -0.3296 1.00024
317 -0.3133 1.00116
318 -0.2419 1.03112
319 -0.2241 0.96590
320 -0.1843 0.43298
321 -0.1680 0.18678
322 -0.1628 0.12442
323 -0.1497 0.01763
324 -0.1483 0.01035
325 -0.1418 -0.01618
326 -0.1395 -0.02233
327 -0.1366 -0.02824
328 -0.1332 -0.03266
329 -0.1280 -0.03539
330 -0.1260 -0.03539
331 -0.1137 -0.02808
332 -0.0810 -0.00486
333 -0.0763 -0.00342
334 -0.0728 -0.00260
335 0.0699 -0.00000
336 0.0734 -0.00000
337 0.0768 -0.00000
338 0.0856 -0.00000
339 0.0889 -0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.61319
E6 (eV) : -19.8446
E8 (eV) : -17.7686
% E8 : 47.24
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1331.54882 1331.54882 1331.54882
Ewald 391179.96814391191.16179************ 30.37364 -260.65063 -93.65396
Hartree401354.04206401319.44288************ 8.81472 -179.89438 -42.78006
E(xc) -2955.12634 -2954.70726 -2973.53561 -0.16242 -0.42210 -0.05256
Local ************************811752.70332 -42.78828 425.52179 129.25122
n-local 332.62428 336.59265 268.31447 2.86219 1.69742 -2.31665
augment 3333.44177 3328.12878 3443.76220 0.57637 1.16546 0.47138
Kinetic 9728.66372 9701.92059 10002.21881 -0.51323 13.25841 7.73256
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.54696 -39.56661 -26.45765 -0.00148 -0.00198 -0.00510
-------------------------------------------------------------------------------------
Total -64.90705 -67.03516 -5.49048 -0.83849 0.67399 -1.35317
in kB -33.62556 -34.72804 -2.84438 -0.43439 0.34917 -0.70102
external pressure = -23.73 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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5.543448330 9.601535700 0.000000000 0.000000000 0.104150006 0.000000000
0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.440E+00 -.154E+01 0.286E+04 0.454E+00 0.147E+01 -.286E+04 -.167E-01 0.695E-01 -.108E+01 0.144E-03 -.130E-03 0.188E-03
0.414E+01 -.149E+01 0.287E+04 -.399E+01 0.141E+01 -.287E+04 -.155E+00 0.839E-01 -.103E+01 0.239E-03 0.661E-04 0.122E-03
0.385E+01 -.955E+00 0.286E+04 -.382E+01 0.894E+00 -.286E+04 -.301E-01 0.580E-01 -.108E+01 -.121E-03 0.579E-04 0.412E-04
-.581E+01 -.999E+00 0.286E+04 0.565E+01 0.936E+00 -.286E+04 0.159E+00 0.592E-01 -.102E+01 0.798E-04 0.128E-04 0.154E-03
0.131E+01 0.572E+00 0.286E+04 -.127E+01 -.571E+00 -.286E+04 -.384E-01 -.293E-02 -.103E+01 -.475E-04 -.139E-04 0.177E-03
-.149E+01 0.198E+00 0.286E+04 0.150E+01 -.215E+00 -.286E+04 -.148E-01 0.161E-01 -.994E+00 -.351E-04 -.946E-04 0.165E-03
0.846E+00 -.229E+01 0.286E+04 -.838E+00 0.228E+01 -.286E+04 -.757E-02 0.586E-02 -.961E+00 -.153E-03 0.106E-03 0.113E-03
-.114E+01 0.327E+01 0.285E+04 0.115E+01 -.322E+01 -.285E+04 -.888E-02 -.562E-01 -.102E+01 0.756E-04 -.147E-03 0.498E-04
0.413E+01 -.194E+01 0.285E+04 -.404E+01 0.193E+01 -.285E+04 -.898E-01 0.113E-01 -.103E+01 -.205E-03 0.760E-04 -.245E-04
0.101E+01 0.856E+00 0.284E+04 -.102E+01 -.857E+00 -.284E+04 0.526E-02 0.923E-04 -.960E+00 -.902E-06 -.163E-04 -.763E-04
-.262E+01 -.202E+01 0.285E+04 0.253E+01 0.202E+01 -.285E+04 0.924E-01 0.760E-03 -.105E+01 -.114E-03 -.188E-04 0.264E-04
-.429E+01 -.414E+00 0.285E+04 0.424E+01 0.331E+00 -.285E+04 0.554E-01 0.835E-01 -.106E+01 -.208E-04 -.176E-03 0.223E-04
-.117E+01 -.949E+00 0.104E+04 0.116E+01 0.957E+00 -.104E+04 0.139E-01 -.884E-02 -.386E+00 0.129E-03 0.776E-04 0.353E-04
-.360E+01 0.108E+01 0.105E+04 0.353E+01 -.106E+01 -.105E+04 0.711E-01 -.247E-01 -.335E+00 0.790E-04 -.726E-04 0.235E-04
-.190E+01 -.415E+01 0.104E+04 0.186E+01 0.412E+01 -.104E+04 0.456E-01 0.345E-01 -.352E+00 -.447E-04 0.601E-04 -.348E-04
0.624E+00 0.142E+01 0.105E+04 -.593E+00 -.141E+01 -.105E+04 -.288E-01 -.531E-02 -.361E+00 -.758E-04 -.581E-04 -.558E-04
0.735E+00 -.106E+01 0.104E+04 -.725E+00 0.105E+01 -.104E+04 -.774E-02 0.682E-02 -.381E+00 -.767E-04 0.479E-04 -.295E-04
0.698E-01 0.759E+00 0.103E+04 -.102E-01 -.740E+00 -.103E+04 -.517E-01 -.134E-01 -.371E+00 -.306E-03 -.258E-03 -.206E-03
-.894E+00 -.268E+01 0.104E+04 0.885E+00 0.257E+01 -.104E+04 0.107E-01 0.116E+00 -.497E+00 0.387E-04 0.211E-03 -.388E-04
-.190E+01 0.533E+00 0.105E+04 0.191E+01 -.564E+00 -.105E+04 -.119E-03 0.324E-01 -.368E+00 0.175E-03 -.522E-04 -.410E-04
-.108E+01 0.882E+00 0.103E+04 0.103E+01 -.903E+00 -.103E+04 0.553E-01 0.169E-01 -.424E+00 0.482E-04 0.108E-03 -.495E-04
0.107E+01 -.273E+01 0.104E+04 -.108E+01 0.268E+01 -.104E+04 0.161E-01 0.416E-01 -.288E+00 -.162E-04 0.878E-04 0.628E-04
0.390E+01 0.144E+01 0.103E+04 -.385E+01 -.145E+01 -.102E+04 -.461E-01 0.141E-01 -.393E+00 -.456E-04 0.155E-03 -.159E-03
0.167E+01 -.156E+01 0.105E+04 -.164E+01 0.154E+01 -.105E+04 -.389E-01 0.198E-01 -.344E+00 -.695E-04 0.395E-04 0.213E-03
-.374E+00 0.189E+01 0.105E+04 0.347E+00 -.191E+01 -.105E+04 0.271E-01 0.220E-01 -.272E+00 0.146E-03 0.998E-05 0.532E-04
-.100E+00 0.957E+00 0.104E+04 0.852E-01 -.934E+00 -.104E+04 0.160E-01 -.248E-01 -.382E+00 -.923E-04 -.163E-03 0.171E-03
0.241E+01 0.410E+01 0.102E+04 -.241E+01 -.403E+01 -.102E+04 0.498E-02 -.595E-01 -.490E+00 -.145E-04 -.159E-03 -.191E-03
0.137E+00 -.979E+00 0.105E+04 -.133E+00 0.943E+00 -.105E+04 0.209E-03 0.386E-01 -.365E+00 0.132E-03 -.219E-04 0.178E-03
0.147E+02 0.132E+02 -.831E+03 -.144E+02 -.130E+02 0.831E+03 -.359E+00 -.223E+00 -.855E-01 -.128E-04 -.127E-03 0.254E-04
0.156E+02 -.390E+01 -.786E+03 -.156E+02 0.387E+01 0.786E+03 0.246E-02 0.266E-01 0.448E+00 -.102E-03 0.386E-03 -.815E-05
0.694E+01 0.365E+01 -.794E+03 -.684E+01 -.373E+01 0.793E+03 -.100E+00 0.764E-01 0.496E+00 -.176E-03 -.129E-03 -.214E-03
-.495E+01 -.277E+01 -.792E+03 0.496E+01 0.271E+01 0.792E+03 0.376E-02 0.612E-01 0.491E+00 0.370E-04 0.909E-04 0.390E-04
0.649E+00 0.127E+02 -.807E+03 -.671E+00 -.126E+02 0.806E+03 0.298E-01 -.370E-01 0.396E+00 0.847E-04 -.347E-03 0.199E-03
-.815E+01 -.408E+01 -.801E+03 0.813E+01 0.414E+01 0.800E+03 0.340E-01 -.663E-01 0.432E+00 0.164E-03 0.167E-03 0.186E-03
0.401E+01 0.226E+01 -.800E+03 -.403E+01 -.213E+01 0.800E+03 0.269E-01 -.137E+00 0.532E+00 -.376E-04 -.144E-03 -.763E-04
0.374E+01 -.108E+01 -.803E+03 -.371E+01 0.110E+01 0.802E+03 -.228E-01 -.169E-01 0.459E+00 0.778E-04 0.112E-03 0.187E-03
-.176E+02 -.452E+01 -.777E+03 0.175E+02 0.449E+01 0.777E+03 0.655E-01 0.299E-01 0.281E+00 -.191E-04 -.768E-04 0.889E-04
-.698E+01 0.153E+02 -.805E+03 0.670E+01 -.152E+02 0.805E+03 0.275E+00 -.134E+00 0.298E-01 0.207E-03 0.280E-05 0.151E-03
0.678E+01 -.694E+01 -.802E+03 -.676E+01 0.662E+01 0.802E+03 -.237E-01 0.314E+00 0.491E-01 0.847E-04 0.231E-03 0.291E-04
-.132E+02 0.672E+01 -.773E+03 0.132E+02 -.678E+01 0.772E+03 0.359E-01 0.680E-01 0.615E+00 0.188E-05 -.354E-04 -.101E-04
-.363E+01 -.216E+02 -.796E+03 0.352E+01 0.214E+02 0.795E+03 0.115E+00 0.219E+00 0.221E+00 -.818E-04 0.811E-04 0.199E-04
-.678E+00 -.330E+01 -.803E+03 0.704E+00 0.332E+01 0.802E+03 -.231E-01 -.146E-01 0.444E+00 0.802E-05 -.306E-04 -.105E-03
0.763E+01 -.138E+02 -.786E+03 -.756E+01 0.138E+02 0.785E+03 -.585E-01 0.169E-01 0.483E+00 -.163E-03 0.166E-04 0.672E-04
-.447E+01 0.794E+01 -.793E+03 0.448E+01 -.783E+01 0.792E+03 0.561E-02 -.114E+00 0.512E+00 -.530E-04 -.208E-03 0.167E-03
0.433E+02 0.801E+02 -.247E+04 -.438E+02 -.799E+02 0.247E+04 0.591E+00 -.174E+00 0.186E+00 0.204E-03 0.168E-04 0.207E-03
0.338E+02 0.579E+02 -.263E+04 -.340E+02 -.582E+02 0.263E+04 0.191E+00 0.255E+00 0.989E+00 0.147E-03 -.416E-03 0.141E-03
0.804E+02 0.175E+02 -.260E+04 -.807E+02 -.175E+02 0.260E+04 0.261E+00 0.705E-01 0.117E+01 -.735E-04 0.120E-03 0.209E-03
-.257E+02 0.729E+02 -.261E+04 0.259E+02 -.733E+02 0.261E+04 -.147E+00 0.351E+00 0.890E+00 0.197E-04 -.287E-03 0.123E-03
0.707E+02 -.684E+02 -.255E+04 -.710E+02 0.688E+02 0.255E+04 0.362E+00 -.383E+00 0.124E+01 -.483E-04 0.245E-03 0.598E-04
0.103E+02 -.873E+01 -.266E+04 -.103E+02 0.875E+01 0.266E+04 0.418E-01 -.129E-01 0.907E+00 -.213E-03 0.108E-06 0.207E-04
0.297E+02 -.143E+02 -.265E+04 -.297E+02 0.144E+02 0.265E+04 0.139E-01 -.408E-01 0.975E+00 -.129E-03 0.377E-03 0.115E-03
-.428E+01 0.202E+02 -.267E+04 0.431E+01 -.201E+02 0.267E+04 -.166E-01 -.807E-01 0.909E+00 0.121E-03 -.394E-04 0.160E-03
0.196E+02 0.586E+01 -.267E+04 -.196E+02 -.583E+01 0.266E+04 -.334E-01 -.274E-01 0.903E+00 -.170E-04 -.225E-03 0.686E-04
-.125E+02 0.758E+01 -.265E+04 0.125E+02 -.755E+01 0.265E+04 -.355E-01 -.215E-01 0.914E+00 -.161E-03 0.122E-03 0.123E-03
-.273E+02 0.154E+02 -.265E+04 0.273E+02 -.154E+02 0.265E+04 -.127E-01 0.887E-01 0.868E+00 -.155E-03 -.122E-03 0.775E-04
-.930E+02 0.323E+02 -.254E+04 0.938E+02 -.327E+02 0.253E+04 -.742E+00 0.443E+00 0.135E+01 0.219E-05 0.131E-04 0.146E-03
-.138E+02 -.283E+02 -.265E+04 0.139E+02 0.284E+02 0.265E+04 -.803E-01 -.177E+00 0.973E+00 0.189E-03 0.800E-05 0.163E-03
-.464E+02 -.924E+02 -.248E+04 0.467E+02 0.938E+02 0.248E+04 -.335E+00 -.139E+01 0.285E+01 0.645E-04 0.124E-04 0.163E-03
0.740E+01 -.569E+02 -.265E+04 -.754E+01 0.571E+02 0.265E+04 0.155E+00 -.199E+00 0.100E+01 -.969E-04 -.826E-05 0.125E-03
-.561E+02 -.206E+02 -.263E+04 0.563E+02 0.207E+02 0.263E+04 -.196E+00 -.755E-01 0.111E+01 0.112E-03 0.162E-03 0.239E-03
-.805E+01 0.122E+03 -.172E+04 0.123E+02 -.124E+03 0.171E+04 -.415E+01 0.198E+01 0.107E+02 0.298E-04 0.442E-04 0.238E-03
0.327E+02 0.396E+02 -.349E+03 -.322E+02 -.430E+02 0.354E+03 -.135E+01 0.405E+01 -.493E+01 -.314E-05 0.126E-04 0.488E-04
-.305E+02 0.103E+03 -.272E+03 0.326E+02 -.110E+03 0.270E+03 -.202E+01 0.764E+01 0.172E+01 0.546E-05 -.179E-05 0.390E-04
0.299E+03 -.108E+03 -.182E+04 -.337E+03 0.135E+03 0.181E+04 0.377E+02 -.267E+02 0.440E+01 0.260E-04 0.764E-04 0.259E-03
-.212E+03 -.239E+03 -.187E+04 0.244E+03 0.277E+03 0.187E+04 -.315E+02 -.382E+02 -.440E+01 0.245E-04 0.516E-04 0.223E-03
-.974E+02 0.143E+03 -.182E+04 0.965E+02 -.118E+03 0.184E+04 0.147E+01 -.250E+02 -.266E+02 0.341E-04 0.368E-04 0.240E-03
-----------------------------------------------------------------------------------------------
-.297E+00 0.771E+02 0.184E+02 0.412E-12 -.114E-12 0.282E-10 0.297E+00 -.771E+02 -.184E+02 0.114E-03 0.210E-03 0.523E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.15478 6.42647 0.23801 -0.002585 -0.001363 0.001043
9.76704 8.82623 0.23936 0.000201 -0.001928 -0.005492
8.37995 6.42465 0.25101 -0.002887 -0.000852 0.006680
6.99824 8.82822 0.23464 -0.003106 -0.002771 -0.006069
12.54125 4.02253 0.22505 -0.002770 0.001293 -0.002428
11.15931 1.62052 0.21852 -0.003924 -0.001452 -0.002239
9.76573 4.02427 0.24258 0.001523 -0.003135 0.000504
2.83672 1.62016 0.22521 0.001763 -0.004382 0.013935
15.31193 8.82671 0.23293 -0.000354 -0.001701 -0.007844
13.92454 6.42624 0.23513 -0.000294 -0.001376 -0.000107
12.54032 8.82619 0.24107 0.000653 -0.002841 -0.000610
5.61071 6.42461 0.24794 -0.001172 -0.001057 0.013161
8.38083 1.62518 0.25091 0.000768 -0.001021 0.000778
6.99537 4.02416 0.26687 -0.003474 -0.000920 0.002653
5.60955 1.62562 0.25467 0.001299 -0.002046 0.009578
4.22516 4.02240 0.24930 -0.000961 0.000284 0.008995
12.53752 7.23298 2.53503 0.004480 -0.001692 0.001587
11.15021 4.83198 2.52126 0.004033 0.000507 0.002756
9.76441 7.22712 2.53776 0.007791 0.001042 -0.008645
2.83890 4.83138 2.52649 0.002604 0.002564 0.002384
5.61279 0.02935 2.53776 0.001946 0.001309 0.003463
4.23255 2.43151 2.54465 0.006916 0.005118 0.017135
2.84029 0.02187 2.54048 0.001551 0.003272 -0.006982
1.45839 2.42424 2.51820 0.003742 0.001600 -0.002293
8.37802 4.82659 2.56266 0.002685 -0.003775 0.006534
6.99586 7.22111 2.54527 0.000636 0.001198 0.003001
5.61468 4.82710 2.56490 0.008027 -0.000218 0.019627
4.22373 7.23045 2.52877 -0.001680 -0.001904 0.004125
9.76617 2.42965 2.52698 0.001356 0.002963 0.005454
8.37958 0.03200 2.53639 0.001402 -0.001192 -0.002961
6.99631 2.43576 2.57302 0.001711 0.001695 0.004267
0.06883 0.02849 2.52595 0.004027 0.001997 -0.002753
5.63401 3.25146 4.86551 0.013857 0.000568 0.043791
4.22111 5.63798 4.79079 0.004843 0.001447 0.015429
2.85057 3.23425 4.78213 0.001832 -0.000851 -0.000023
12.54077 5.63220 4.77772 0.008469 0.002736 0.003720
6.99385 0.83592 4.80878 0.007974 -0.003834 0.002503
11.14963 8.04489 4.79152 0.007222 -0.002651 -0.000653
4.22711 0.84603 4.79123 0.008092 -0.000978 0.007815
13.92721 8.04039 4.78851 0.009255 0.002925 -0.003029
9.77234 5.63845 4.79442 0.011529 0.000250 -0.010732
8.37264 3.24147 4.83707 -0.004468 0.001882 0.022055
7.00101 5.61851 4.84557 -0.002658 -0.011294 0.024368
11.16236 3.22952 4.76149 -0.000182 0.001688 0.002893
8.37757 8.02825 4.80713 0.005004 0.019193 -0.042688
1.45913 0.83675 4.78779 0.003084 0.000386 0.003636
5.61339 8.04000 4.78362 0.009324 -0.001119 0.002358
9.76982 0.84351 4.78254 0.006038 0.001167 -0.004932
7.01325 4.04681 7.28584 0.001939 -0.026362 0.102783
5.60881 1.63423 7.11721 -0.008736 -0.023636 0.012042
4.21453 4.05078 7.10047 -0.022283 0.001334 0.013197
8.39623 1.62488 7.10203 0.017865 -0.016845 0.002686
5.59335 6.47106 7.07793 0.003086 0.016547 0.020203
15.31028 8.84947 7.08757 0.012528 0.003197 -0.006454
13.92558 6.45032 7.08610 0.007404 -0.000501 0.004470
12.54451 8.84814 7.09802 0.009839 -0.003253 0.000608
2.84338 1.65187 7.09423 0.009227 -0.003960 0.002133
12.55104 4.04577 7.07567 -0.001867 0.001498 -0.003830
11.16318 1.64196 7.08506 0.007156 0.005130 -0.007620
9.81540 4.02980 7.05456 0.013279 0.016233 0.019707
9.77952 8.86717 7.09491 0.003799 -0.016719 0.000575
8.40836 6.49547 7.09605 0.023994 0.014332 -0.082827
6.98959 8.86669 7.09799 0.018333 -0.010983 0.003719
11.17349 6.45345 7.07587 0.002088 -0.001931 0.012025
7.41929 4.57503 9.50009 0.094891 -0.254396 0.172201
6.33269 4.26494 11.05565 -0.896645 0.684323 -0.130322
8.00947 2.68067 10.80223 0.111976 -0.009631 -0.093146
6.07821 4.91712 10.29456 -0.219302 -0.189913 0.233742
8.32582 5.72192 9.54677 0.040083 0.039797 0.266608
7.76984 3.60232 11.03359 0.646223 -0.224991 -0.688248
-----------------------------------------------------------------------------------
total drift: -0.000187 0.000135 -0.000696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -440.3129891435 eV
energy without entropy= -440.3187295148 energy(sigma->0) = -440.31490260
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.201 7.791
2 0.375 0.214 7.202 7.790
3 0.375 0.214 7.202 7.791
4 0.374 0.213 7.205 7.792
5 0.374 0.213 7.204 7.791
6 0.373 0.212 7.207 7.792
7 0.375 0.213 7.202 7.791
8 0.374 0.212 7.207 7.793
9 0.375 0.213 7.202 7.790
10 0.375 0.214 7.201 7.790
11 0.376 0.214 7.200 7.791
12 0.374 0.213 7.203 7.790
13 0.375 0.214 7.201 7.791
14 0.377 0.215 7.200 7.791
15 0.376 0.214 7.200 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.274 7.196 7.835
18 0.365 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.366 0.273 7.195 7.834
21 0.366 0.273 7.197 7.836
22 0.364 0.271 7.201 7.835
23 0.365 0.272 7.194 7.832
24 0.365 0.273 7.193 7.831
25 0.365 0.273 7.197 7.835
26 0.363 0.271 7.203 7.837
27 0.365 0.271 7.199 7.834
28 0.365 0.273 7.197 7.835
29 0.364 0.271 7.203 7.838
30 0.366 0.273 7.196 7.835
31 0.365 0.272 7.196 7.834
32 0.365 0.272 7.195 7.833
33 0.365 0.271 7.196 7.831
34 0.366 0.273 7.198 7.837
35 0.366 0.273 7.198 7.836
36 0.366 0.273 7.197 7.836
37 0.365 0.273 7.197 7.836
38 0.365 0.273 7.197 7.835
39 0.365 0.272 7.198 7.836
40 0.365 0.272 7.197 7.834
41 0.366 0.274 7.198 7.838
42 0.365 0.271 7.202 7.838
43 0.363 0.270 7.201 7.834
44 0.366 0.273 7.198 7.838
45 0.366 0.274 7.192 7.832
46 0.365 0.272 7.198 7.836
47 0.365 0.272 7.198 7.836
48 0.365 0.272 7.199 7.835
49 0.367 0.257 7.204 7.828
50 0.374 0.214 7.210 7.797
51 0.373 0.213 7.210 7.795
52 0.374 0.215 7.212 7.801
53 0.373 0.213 7.215 7.801
54 0.377 0.218 7.200 7.795
55 0.377 0.217 7.200 7.794
56 0.377 0.217 7.200 7.794
57 0.376 0.216 7.201 7.793
58 0.377 0.218 7.200 7.794
59 0.377 0.217 7.200 7.795
60 0.374 0.214 7.220 7.808
61 0.376 0.216 7.203 7.795
62 0.358 0.215 7.213 7.786
63 0.375 0.214 7.206 7.795
64 0.376 0.215 7.205 7.796
65 1.159 1.803 0.421 3.383
66 0.132 0.005 0.000 0.138
67 0.152 0.005 0.000 0.158
68 1.277 2.877 0.017 4.172
69 1.296 2.831 0.020 4.146
70 1.276 2.843 0.011 4.130
--------------------------------------------------
tot 28.96 25.99 461.33 516.27
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): 4829.615
User time (sec): 3857.296
System time (sec): 972.318
Elapsed time (sec): 4838.525
Maximum memory used (kb): 216232.
Average memory used (kb): N/A
Minor page faults: 212187
Major page faults: 0
Voluntary context switches: 2913