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 2023.09.02 06:59:51
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 = Fast (Davidson and RMM-DIIS)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.672 0.669 0.009- 10 2.77 11 2.77 2 2.77 7 2.77 3 2.78 5 2.78 18 2.78 17 2.80
19 2.80
2 0.422 0.919 0.009- 8 2.77 4 2.77 15 2.77 11 2.77 1 2.77 3 2.77 19 2.80 23 2.80
21 2.80
3 0.422 0.669 0.009- 14 2.77 12 2.77 7 2.77 4 2.77 2 2.77 1 2.78 26 2.79 19 2.79
25 2.81
4 0.172 0.919 0.008- 6 2.76 8 2.76 2 2.77 9 2.77 3 2.77 12 2.78 32 2.79 23 2.81
26 2.81
5 0.922 0.419 0.008- 6 2.77 16 2.77 8 2.77 10 2.77 1 2.78 7 2.78 24 2.80 18 2.81
20 2.81
6 0.922 0.169 0.008- 4 2.76 8 2.76 5 2.77 9 2.77 7 2.78 13 2.78 24 2.81 32 2.81
29 2.82
7 0.672 0.419 0.009- 13 2.77 14 2.77 3 2.77 1 2.77 5 2.78 6 2.78 29 2.78 18 2.79
25 2.82
8 0.172 0.169 0.008- 6 2.76 4 2.76 2 2.77 5 2.77 15 2.77 16 2.77 24 2.79 23 2.82
22 2.83
9 0.922 0.919 0.008- 6 2.77 11 2.77 13 2.77 12 2.77 10 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 12 2.77 9 2.77 5 2.77 16 2.78 20 2.79 28 2.80
17 2.80
11 0.672 0.919 0.009- 10 2.77 1 2.77 13 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 16 2.77 10 2.77 9 2.77 4 2.78 28 2.79 26 2.80
27 2.81
13 0.672 0.169 0.009- 7 2.77 14 2.77 15 2.77 11 2.77 9 2.77 6 2.78 29 2.78 30 2.78
31 2.83
14 0.422 0.419 0.010- 16 2.77 15 2.77 13 2.77 3 2.77 7 2.77 12 2.77 25 2.80 27 2.80
31 2.80
15 0.422 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 2.78 22 2.79
27 2.82
17 0.754 0.753 0.088- 36 2.75 21 2.76 40 2.77 30 2.77 19 2.77 28 2.77 18 2.77 38 2.77
20 2.77 11 2.79 1 2.80 10 2.80
18 0.755 0.503 0.087- 44 2.75 19 2.77 36 2.77 20 2.77 17 2.77 29 2.77 25 2.77 41 2.78
1 2.78 24 2.78 7 2.79 5 2.81
19 0.505 0.753 0.088- 41 2.76 18 2.77 23 2.77 26 2.77 17 2.77 38 2.77 25 2.77 45 2.78
21 2.78 3 2.79 2 2.80 1 2.80
20 0.005 0.503 0.087- 36 2.76 35 2.77 28 2.77 18 2.77 34 2.77 24 2.77 17 2.77 27 2.78
22 2.78 16 2.78 10 2.79 5 2.81
21 0.505 0.003 0.088- 38 2.76 17 2.76 30 2.76 22 2.77 39 2.77 23 2.77 31 2.78 37 2.78
19 2.78 15 2.79 11 2.80 2 2.80
22 0.256 0.253 0.088- 35 2.75 39 2.75 31 2.76 27 2.76 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 0.088- 46 2.76 19 2.77 45 2.77 39 2.77 24 2.77 21 2.77 32 2.77 26 2.77
22 2.78 2 2.80 4 2.81 8 2.82
24 0.006 0.252 0.087- 44 2.75 32 2.77 23 2.77 46 2.77 22 2.77 20 2.77 35 2.78 29 2.78
18 2.78 8 2.79 5 2.80 6 2.81
25 0.505 0.503 0.089- 41 2.75 31 2.76 27 2.76 26 2.77 29 2.77 43 2.77 42 2.77 19 2.77
18 2.77 14 2.80 3 2.81 7 2.82
26 0.255 0.752 0.088- 47 2.75 25 2.77 27 2.77 19 2.77 45 2.77 28 2.77 23 2.77 32 2.78
43 2.79 3 2.79 12 2.80 4 2.81
27 0.255 0.502 0.089- 34 2.75 31 2.76 22 2.76 25 2.76 26 2.77 43 2.77 20 2.78 28 2.78
33 2.79 14 2.80 12 2.81 16 2.82
28 0.005 0.753 0.087- 34 2.77 40 2.77 20 2.77 47 2.77 17 2.77 32 2.77 26 2.77 30 2.78
27 2.78 12 2.79 9 2.80 10 2.80
29 0.755 0.253 0.087- 44 2.75 48 2.76 30 2.77 31 2.77 25 2.77 18 2.77 32 2.77 24 2.78
7 2.78 13 2.78 6 2.82 42 2.82
30 0.754 0.003 0.087- 40 2.76 21 2.76 48 2.77 29 2.77 17 2.77 31 2.77 28 2.78 32 2.78
37 2.78 13 2.78 11 2.80 9 2.81
31 0.505 0.253 0.089- 37 2.75 27 2.76 25 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 2.83
32 0.005 0.003 0.087- 47 2.76 48 2.77 24 2.77 28 2.77 23 2.77 29 2.77 26 2.78 30 2.78
46 2.78 4 2.79 9 2.80 6 2.81
33 0.339 0.338 0.168- 43 2.74 42 2.74 51 2.77 37 2.77 50 2.78 34 2.78 39 2.78 35 2.79
31 2.79 27 2.79 22 2.83 49 2.84
34 0.087 0.587 0.165- 27 2.75 36 2.76 28 2.77 35 2.77 40 2.77 20 2.77 33 2.78 43 2.78
47 2.78 53 2.79 51 2.80 55 2.80
35 0.089 0.337 0.165- 22 2.75 39 2.76 20 2.77 46 2.77 34 2.77 44 2.77 36 2.78 24 2.78
33 2.79 51 2.80 58 2.80 57 2.81
36 0.838 0.587 0.165- 17 2.75 20 2.76 34 2.76 41 2.77 18 2.77 44 2.77 35 2.78 40 2.78
38 2.78 58 2.79 64 2.80 55 2.81
37 0.588 0.087 0.166- 31 2.75 38 2.76 39 2.77 40 2.77 33 2.77 42 2.77 21 2.78 48 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 2.76 39 2.77 45 2.77 19 2.77 41 2.77 17 2.77 40 2.78
36 2.78 64 2.78 61 2.81 56 2.81
39 0.338 0.088 0.165- 22 2.75 35 2.76 46 2.77 37 2.77 23 2.77 38 2.77 21 2.77 33 2.78
45 2.79 61 2.79 57 2.81 50 2.81
40 0.838 0.838 0.165- 30 2.76 37 2.77 28 2.77 17 2.77 34 2.77 47 2.77 48 2.78 38 2.78
36 2.78 55 2.80 54 2.80 56 2.81
41 0.588 0.587 0.165- 25 2.75 19 2.76 36 2.77 45 2.77 60 2.77 38 2.77 43 2.78 42 2.78
18 2.78 44 2.78 62 2.79 64 2.81
42 0.587 0.337 0.167- 33 2.74 43 2.75 60 2.76 31 2.77 25 2.77 48 2.77 37 2.77 41 2.78
52 2.78 44 2.79 29 2.82 49 2.87
43 0.339 0.586 0.167- 33 2.74 42 2.75 25 2.77 27 2.77 45 2.77 41 2.78 34 2.78 53 2.79
47 2.79 26 2.79 62 2.81 49 2.87
44 0.839 0.336 0.164- 18 2.75 29 2.75 24 2.75 48 2.76 46 2.76 36 2.77 35 2.77 60 2.78
41 2.78 42 2.79 59 2.81 58 2.82
45 0.338 0.836 0.166- 62 2.72 47 2.76 41 2.77 23 2.77 38 2.77 26 2.77 43 2.77 19 2.78
46 2.78 39 2.79 63 2.81 61 2.82
46 0.088 0.087 0.165- 23 2.76 44 2.76 35 2.77 39 2.77 47 2.77 24 2.77 48 2.78 45 2.78
32 2.78 63 2.79 59 2.80 57 2.82
47 0.088 0.838 0.165- 26 2.75 32 2.76 53 2.76 45 2.76 46 2.77 28 2.77 40 2.77 48 2.77
34 2.78 43 2.79 54 2.81 63 2.82
48 0.838 0.088 0.165- 29 2.76 44 2.76 30 2.77 32 2.77 42 2.77 47 2.77 40 2.78 46 2.78
37 2.78 54 2.80 52 2.81 59 2.81
49 0.422 0.421 0.249- 65 2.19 52 2.80 50 2.80 51 2.81 60 2.82 53 2.84 33 2.84 62 2.86
42 2.87 43 2.87
50 0.421 0.169 0.245- 61 2.72 56 2.76 57 2.76 33 2.78 52 2.79 49 2.80 51 2.80 37 2.81
39 2.81
51 0.168 0.422 0.245- 58 2.74 57 2.75 55 2.76 33 2.77 34 2.80 35 2.80 50 2.80 53 2.81
49 2.81
52 0.673 0.169 0.245- 54 2.74 56 2.75 59 2.77 42 2.78 50 2.79 60 2.79 49 2.80 37 2.80
48 2.81
53 0.166 0.676 0.243- 54 2.73 55 2.75 47 2.76 63 2.77 43 2.79 34 2.79 51 2.81 49 2.84
62 2.85
54 0.920 0.922 0.244- 53 2.73 52 2.74 56 2.76 63 2.77 59 2.77 55 2.78 48 2.80 40 2.80
47 2.81
55 0.920 0.672 0.244- 64 2.74 53 2.75 56 2.76 51 2.76 58 2.77 54 2.78 40 2.80 34 2.80
36 2.81
56 0.671 0.922 0.245- 52 2.75 64 2.76 50 2.76 55 2.76 54 2.76 61 2.76 37 2.79 40 2.81
38 2.81
57 0.171 0.172 0.245- 51 2.75 63 2.76 61 2.76 50 2.76 58 2.77 59 2.77 35 2.81 39 2.81
46 2.82
58 0.921 0.422 0.244- 60 2.73 51 2.74 57 2.77 64 2.77 55 2.77 59 2.77 36 2.79 35 2.80
44 2.82
59 0.922 0.171 0.244- 60 2.74 63 2.74 57 2.77 52 2.77 54 2.77 58 2.77 46 2.80 48 2.81
44 2.81
60 0.676 0.420 0.243- 58 2.73 59 2.74 42 2.76 41 2.77 44 2.78 64 2.78 52 2.79 49 2.82
62 2.86
61 0.421 0.924 0.245- 62 2.71 50 2.72 57 2.76 56 2.76 64 2.79 39 2.79 63 2.79 38 2.81
45 2.82
62 0.421 0.679 0.244- 61 2.71 45 2.72 64 2.75 63 2.76 41 2.79 43 2.81 53 2.85 60 2.86
49 2.86
63 0.169 0.925 0.245- 59 2.74 57 2.76 62 2.76 54 2.77 53 2.77 46 2.79 61 2.79 45 2.81
47 2.82
64 0.673 0.672 0.244- 55 2.74 62 2.75 56 2.76 58 2.77 60 2.78 38 2.78 61 2.79 36 2.80
41 2.81
65 0.392 0.509 0.318- 68 1.46 69 1.48 49 2.19
66 0.414 0.393 0.387- 70 0.99
67 0.574 0.273 0.368- 70 0.98
68 0.271 0.533 0.346- 65 1.46
69 0.440 0.610 0.326- 65 1.48
70 0.514 0.364 0.382- 67 0.98 66 0.99
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)
0.671748080 0.669030130 0.008524740
0.421531810 0.919035070 0.008659540
0.421562200 0.668805620 0.009052700
0.171684520 0.919233880 0.008446530
0.921999980 0.418600400 0.007861240
0.922459750 0.168513630 0.007621560
0.671525220 0.418850250 0.008616570
0.171733880 0.168500970 0.008004210
0.921654830 0.919040520 0.008243300
0.921440740 0.669049740 0.008364410
0.671674380 0.918957690 0.008535470
0.171607230 0.668840650 0.008961200
0.671553440 0.169012080 0.008833310
0.421573710 0.418868480 0.009605480
0.421585640 0.169019600 0.009145520
0.171848290 0.418693420 0.008953570
0.754449900 0.753268940 0.087554720
0.754569150 0.503111720 0.087004320
0.504853630 0.752565730 0.087714080
0.004678570 0.503065240 0.087210330
0.505227960 0.002800570 0.087739990
0.255546300 0.252907910 0.088009170
0.255404180 0.002337520 0.087854980
0.005655650 0.252368580 0.086868300
0.504664220 0.502542130 0.088506020
0.255253870 0.752157920 0.087861740
0.255368620 0.502360660 0.088664280
0.004667260 0.752881420 0.087355650
0.754651150 0.252881420 0.087140850
0.754393030 0.003232300 0.087461360
0.504561310 0.253483400 0.088930990
0.005042130 0.002814010 0.087179150
0.339293790 0.338236430 0.167852360
0.087321420 0.586979630 0.165175390
0.088852030 0.336552810 0.164903210
0.838143890 0.586676100 0.164742800
0.587846860 0.086759630 0.165842470
0.587215390 0.837809190 0.165387240
0.337591380 0.087983350 0.165384820
0.837938210 0.837515550 0.165086850
0.588376110 0.587145990 0.165276150
0.586989830 0.337432050 0.166748040
0.338772400 0.585742350 0.166544600
0.838961630 0.336331850 0.164050660
0.338030220 0.836214940 0.165756350
0.088300990 0.087333040 0.165112280
0.087969790 0.837726040 0.164902230
0.837647160 0.087969800 0.164790150
0.421569260 0.421213060 0.249075420
0.421404300 0.169241260 0.245394870
0.168099610 0.421715600 0.244501280
0.673221230 0.169135820 0.244750010
0.165665880 0.676138370 0.243483190
0.920238360 0.922365720 0.244248700
0.919996440 0.672137200 0.244259080
0.671377070 0.921614640 0.244744480
0.170670100 0.172130330 0.244721880
0.921311940 0.421559500 0.243909710
0.921555440 0.171434830 0.244162240
0.676070970 0.419723620 0.243019120
0.420875990 0.924037370 0.244790200
0.420787930 0.679410900 0.243871110
0.168544220 0.924595490 0.244707000
0.672588980 0.672220950 0.244052640
0.391666520 0.509439110 0.318366700
0.414402650 0.393209590 0.386633470
0.573635070 0.272539710 0.367696430
0.271009750 0.533194840 0.345631170
0.440223880 0.610150080 0.326032660
0.513907730 0.364220640 0.381525770
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)
0.67174808 0.66903013 0.00852474
0.42153181 0.91903507 0.00865954
0.42156220 0.66880562 0.00905270
0.17168452 0.91923388 0.00844653
0.92199998 0.41860040 0.00786124
0.92245975 0.16851363 0.00762156
0.67152522 0.41885025 0.00861657
0.17173388 0.16850097 0.00800421
0.92165483 0.91904052 0.00824330
0.92144074 0.66904974 0.00836441
0.67167438 0.91895769 0.00853547
0.17160723 0.66884065 0.00896120
0.67155344 0.16901208 0.00883331
0.42157371 0.41886848 0.00960548
0.42158564 0.16901960 0.00914552
0.17184829 0.41869342 0.00895357
0.75444990 0.75326894 0.08755472
0.75456915 0.50311172 0.08700432
0.50485363 0.75256573 0.08771408
0.00467857 0.50306524 0.08721033
0.50522796 0.00280057 0.08773999
0.25554630 0.25290791 0.08800917
0.25540418 0.00233752 0.08785498
0.00565565 0.25236858 0.08686830
0.50466422 0.50254213 0.08850602
0.25525387 0.75215792 0.08786174
0.25536862 0.50236066 0.08866428
0.00466726 0.75288142 0.08735565
0.75465115 0.25288142 0.08714085
0.75439303 0.00323230 0.08746136
0.50456131 0.25348340 0.08893099
0.00504213 0.00281401 0.08717915
0.33929379 0.33823643 0.16785236
0.08732142 0.58697963 0.16517539
0.08885203 0.33655281 0.16490321
0.83814389 0.58667610 0.16474280
0.58784686 0.08675963 0.16584247
0.58721539 0.83780919 0.16538724
0.33759138 0.08798335 0.16538482
0.83793821 0.83751555 0.16508685
0.58837611 0.58714599 0.16527615
0.58698983 0.33743205 0.16674804
0.33877240 0.58574235 0.16654460
0.83896163 0.33633185 0.16405066
0.33803022 0.83621494 0.16575635
0.08830099 0.08733304 0.16511228
0.08796979 0.83772604 0.16490223
0.83764716 0.08796980 0.16479015
0.42156926 0.42121306 0.24907542
0.42140430 0.16924126 0.24539487
0.16809961 0.42171560 0.24450128
0.67322123 0.16913582 0.24475001
0.16566588 0.67613837 0.24348319
0.92023836 0.92236572 0.24424870
0.91999644 0.67213720 0.24425908
0.67137707 0.92161464 0.24474448
0.17067010 0.17213033 0.24472188
0.92131194 0.42155950 0.24390971
0.92155544 0.17143483 0.24416224
0.67607097 0.41972362 0.24301912
0.42087599 0.92403737 0.24479020
0.42078793 0.67941090 0.24387111
0.16854422 0.92459549 0.24470700
0.67258898 0.67222095 0.24405264
0.39166652 0.50943911 0.31836670
0.41440265 0.39320959 0.38663347
0.57363507 0.27253971 0.36769643
0.27100975 0.53319484 0.34563117
0.44022388 0.61015008 0.32603266
0.51390773 0.36422064 0.38152577
position of ions in cartesian coordinates (Angst):
11.15633640 6.42371668 0.24766428
9.76810361 8.82414803 0.25158054
8.38130651 6.42156104 0.26300279
6.99917428 8.82605692 0.24539209
12.54260942 4.01920668 0.22838800
11.16136376 1.61798963 0.22142472
9.76700634 4.02160563 0.25033216
2.83807243 1.61786808 0.23254162
15.31294673 8.82420036 0.23948776
13.92476216 6.42390496 0.24300630
12.54097981 8.82340507 0.24797601
5.61027544 6.42189738 0.26034449
8.38235422 1.62277552 0.25662898
6.99592050 4.02178066 0.27906238
5.61102841 1.62284772 0.26569943
4.22626980 4.02009982 0.26012282
12.54021653 7.23253862 2.54367597
11.15480502 4.83064514 2.52768552
9.76906994 7.22578672 2.54830577
2.84058699 4.83019886 2.53367061
5.61693567 0.02688977 2.54905851
4.23519769 2.42830433 2.55687884
2.84459801 0.02244378 2.55239925
1.46169580 2.42312593 2.52373382
8.38097706 4.82517620 2.57131353
6.99952219 7.22187112 2.55259565
5.61605620 4.82343381 2.57591137
4.22530469 7.22881783 2.53789251
9.76857541 2.42804998 2.53165205
8.38179666 0.03103504 2.54096364
6.99919191 2.43382991 2.58365994
0.07150090 0.02701882 2.53276476
5.63671181 3.24758916 4.87651625
4.22201493 5.63590587 4.79874381
2.85075651 3.23142382 4.79083633
12.54462446 5.63299152 4.78617603
6.99834570 0.83302568 4.81812410
11.15474909 8.04425485 4.80489857
4.23057235 0.84477528 4.80482826
13.93285964 8.04143545 4.79617151
9.77807937 5.63750318 4.80167113
8.37843351 3.23986587 4.84443309
7.00296750 5.62402608 4.83852267
11.16592025 3.22930226 4.76606769
8.38322088 8.02894760 4.81562210
1.46311026 0.83853130 4.79691032
5.61920311 8.04345648 4.79080786
9.77456466 0.84464518 4.78755166
7.00886822 4.04429223 7.23624222
5.61024667 1.62497600 7.12931336
4.20146187 4.04911739 7.10335241
8.40153079 1.62396361 7.11057862
5.58485883 6.49196670 7.07377444
15.31567554 8.85612739 7.09601435
13.92586453 6.45354932 7.09631592
12.55241223 8.84891587 7.11041796
2.84639758 1.65271551 7.10976137
12.55138481 4.04761859 7.08616587
11.16753129 1.64603764 7.09350248
9.82224609 4.02999132 7.06029208
9.78856259 8.87217780 7.11174623
8.43151208 6.52338801 7.08504445
6.99407990 8.87753661 7.10932907
11.18334752 6.45435345 7.09031834
7.16641614 4.89139780 9.24932117
6.77417696 3.77541592 11.23263564
7.87064331 2.61679976 10.68246891
5.96039550 5.11948929 10.04141984
8.26305270 5.85837778 9.47203582
7.71668088 3.49707748 11.08424462
--------------------------------------------------------------------------------------------------------
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 4850 (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) : 0.4186884E+04 (-0.2504548E+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 = 357018.34523418
-Hartree energ DENC = -407048.27097350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.75102644
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00072550
eigenvalues EBANDS = 2486.11605756
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4186.88362492 eV
energy without entropy = 4186.88289941 energy(sigma->0) = 4186.88338308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.4283825E+04 (-0.3877346E+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 = 357018.34523418
-Hartree energ DENC = -407048.27097350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.75102644
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00333441
eigenvalues EBANDS = -1797.70470792
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.94120049 eV
energy without entropy = -96.93786607 energy(sigma->0) = -96.94008902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10056
total energy-change (2. order) :-0.3176931E+03 (-0.2960295E+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 = 357018.34523418
-Hartree energ DENC = -407048.27097350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.75102644
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00531223
eigenvalues EBANDS = -2115.40641173
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63425765 eV
energy without entropy = -414.63956988 energy(sigma->0) = -414.63602839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8636855E+01 (-0.8516006E+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 = 357018.34523418
-Hartree energ DENC = -407048.27097350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.75102644
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00614949
eigenvalues EBANDS = -2124.04410395
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.27111261 eV
energy without entropy = -423.27726210 energy(sigma->0) = -423.27316244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2901090E+00 (-0.2889300E+00)
number of electron 666.0000008 magnetization 67.0027543
augmentation part 187.7380140 magnetization 51.7602875
Broyden mixing:
rms(total) = 0.98722E+01 rms(broyden)= 0.98719E+01
rms(prec ) = 0.99415E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -407048.27097350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.75102644
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00617761
eigenvalues EBANDS = -2124.33424108
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.56122162 eV
energy without entropy = -423.56739923 energy(sigma->0) = -423.56328082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9462
total energy-change (2. order) : 0.4602198E+02 (-0.9580350E+01)
number of electron 666.0000009 magnetization 63.8734248
augmentation part 197.9644177 magnetization 46.5663443
Broyden mixing:
rms(total) = 0.67024E+01 rms(broyden)= 0.67023E+01
rms(prec ) = 0.68946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
1.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406252.24606202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.66166762
PAW double counting = 51676.68837600 -49966.25568349
entropy T*S EENTRO = 0.00615377
eigenvalues EBANDS = -2784.01792527
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.53924400 eV
energy without entropy = -377.54539777 energy(sigma->0) = -377.54129526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9684
total energy-change (2. order) :-0.9893709E+02 (-0.1349712E+02)
number of electron 666.0000009 magnetization 60.7287050
augmentation part 193.7110590 magnetization 50.6044822
Broyden mixing:
rms(total) = 0.88512E+01 rms(broyden)= 0.88510E+01
rms(prec ) = 0.98413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8942
1.4400 0.3484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -407098.54739967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.42052385
PAW double counting = 56584.52977918 -54918.35096103
entropy T*S EENTRO = -0.00773997
eigenvalues EBANDS = -1982.14476512
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.47633338 eV
energy without entropy = -476.46859341 energy(sigma->0) = -476.47375339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9582
total energy-change (2. order) : 0.1107835E+03 (-0.5669706E+01)
number of electron 666.0000009 magnetization 58.2063131
augmentation part 201.1545637 magnetization 43.5592853
Broyden mixing:
rms(total) = 0.24076E+01 rms(broyden)= 0.24072E+01
rms(prec ) = 0.26032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9909
2.0207 0.6377 0.3142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406457.45498948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.34096095
PAW double counting = 59989.98092354 -58360.45043852
entropy T*S EENTRO = -0.00409063
eigenvalues EBANDS = -2482.72945225
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.69285701 eV
energy without entropy = -365.68876638 energy(sigma->0) = -365.69149346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9854
total energy-change (2. order) :-0.3892524E+02 (-0.2454225E+01)
number of electron 666.0000009 magnetization 57.1344687
augmentation part 199.2062876 magnetization 45.8791621
Broyden mixing:
rms(total) = 0.57642E+01 rms(broyden)= 0.57640E+01
rms(prec ) = 0.76213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8410
2.1417 0.7126 0.3145 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406513.11421680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.68910782
PAW double counting = 61075.62340603 -59450.89258673
entropy T*S EENTRO = -0.01007223
eigenvalues EBANDS = -2459.53796358
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.61809611 eV
energy without entropy = -404.60802389 energy(sigma->0) = -404.61473871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9973
total energy-change (2. order) : 0.3489954E+02 (-0.9458358E+00)
number of electron 666.0000009 magnetization 55.8303676
augmentation part 200.5897297 magnetization 39.7402250
Broyden mixing:
rms(total) = 0.29341E+01 rms(broyden)= 0.29338E+01
rms(prec ) = 0.36882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7658
2.2002 0.7898 0.4239 0.3063 0.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406574.13173417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.41208086
PAW double counting = 61460.83863399 -59838.57002676
entropy T*S EENTRO = -0.00508520
eigenvalues EBANDS = -2364.88664981
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.71855172 eV
energy without entropy = -369.71346652 energy(sigma->0) = -369.71685665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9653
total energy-change (2. order) : 0.4368299E+01 (-0.3721504E+00)
number of electron 666.0000009 magnetization 54.5865059
augmentation part 200.3466654 magnetization 38.3969894
Broyden mixing:
rms(total) = 0.13494E+01 rms(broyden)= 0.13493E+01
rms(prec ) = 0.15069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
2.1025 0.7780 0.7780 0.2976 0.2976 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406593.93991962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.87139528
PAW double counting = 61711.21374610 -60089.99264915
entropy T*S EENTRO = -0.01084144
eigenvalues EBANDS = -2337.11621297
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.35025243 eV
energy without entropy = -365.33941099 energy(sigma->0) = -365.34663862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9971
total energy-change (2. order) :-0.3669034E+01 (-0.2727159E+00)
number of electron 666.0000009 magnetization 53.2236674
augmentation part 200.1191726 magnetization 37.7270633
Broyden mixing:
rms(total) = 0.13721E+01 rms(broyden)= 0.13720E+01
rms(prec ) = 0.14575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
2.0417 0.9043 0.9043 0.3794 0.2902 0.2902 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406598.97769281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.72217112
PAW double counting = 61502.36609177 -59878.17566507
entropy T*S EENTRO = -0.01115596
eigenvalues EBANDS = -2336.56726452
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.01928609 eV
energy without entropy = -369.00813013 energy(sigma->0) = -369.01556744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) :-0.1791207E+01 (-0.1113905E+00)
number of electron 666.0000009 magnetization 51.6775196
augmentation part 199.9441072 magnetization 36.2626288
Broyden mixing:
rms(total) = 0.11156E+01 rms(broyden)= 0.11155E+01
rms(prec ) = 0.11713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
2.0750 1.0322 0.7995 0.6128 0.3273 0.3273 0.2279 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406614.29930988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.42613583
PAW double counting = 61436.14983970 -59811.02244797
entropy T*S EENTRO = -0.00342030
eigenvalues EBANDS = -2322.68552013
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.81049337 eV
energy without entropy = -370.80707307 energy(sigma->0) = -370.80935327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9771
total energy-change (2. order) :-0.1410129E+01 (-0.3581167E-01)
number of electron 666.0000009 magnetization 49.7630221
augmentation part 199.8699324 magnetization 34.6173962
Broyden mixing:
rms(total) = 0.90604E+00 rms(broyden)= 0.90603E+00
rms(prec ) = 0.94047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
2.1123 1.0841 0.7673 0.7673 0.4083 0.3349 0.3349 0.1072 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406637.24002156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.18250720
PAW double counting = 61518.30673118 -59894.08846447
entropy T*S EENTRO = -0.00971413
eigenvalues EBANDS = -2298.99588979
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.22062219 eV
energy without entropy = -372.21090806 energy(sigma->0) = -372.21738415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10054
total energy-change (2. order) :-0.2266610E+01 (-0.3250010E-01)
number of electron 666.0000009 magnetization 44.5161921
augmentation part 199.7830169 magnetization 29.3896462
Broyden mixing:
rms(total) = 0.76498E+00 rms(broyden)= 0.76496E+00
rms(prec ) = 0.78806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7394
2.1694 1.3333 1.3333 0.6584 0.6584 0.1072 0.3241 0.3241 0.2777 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406665.69986998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.38048088
PAW double counting = 61565.04573685 -59941.65021738
entropy T*S EENTRO = -0.00801548
eigenvalues EBANDS = -2270.17957631
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.48723204 eV
energy without entropy = -374.47921656 energy(sigma->0) = -374.48456022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12033
total energy-change (2. order) :-0.5853911E+01 (-0.1727959E+00)
number of electron 666.0000009 magnetization 40.4661779
augmentation part 199.6081466 magnetization 26.9583054
Broyden mixing:
rms(total) = 0.70293E+00 rms(broyden)= 0.70291E+00
rms(prec ) = 0.73359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7860
2.2292 2.2292 1.1313 0.6765 0.6765 0.4815 0.3266 0.3266 0.1072 0.2550
0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406721.81507825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.78592120
PAW double counting = 61493.85350034 -59870.79031897
entropy T*S EENTRO = -0.00935162
eigenvalues EBANDS = -2215.99004493
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.34114284 eV
energy without entropy = -380.33179122 energy(sigma->0) = -380.33802563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11818
total energy-change (2. order) :-0.3925473E+01 (-0.1361383E+00)
number of electron 666.0000009 magnetization 35.9649920
augmentation part 199.4965123 magnetization 23.6973354
Broyden mixing:
rms(total) = 0.61811E+00 rms(broyden)= 0.61809E+00
rms(prec ) = 0.64631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8694
3.2084 2.5174 0.9426 0.9426 0.6589 0.6589 0.1072 0.3241 0.3241 0.2976
0.2445 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406746.34733472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.45108272
PAW double counting = 61301.32885658 -59677.16924307
entropy T*S EENTRO = -0.01227537
eigenvalues EBANDS = -2194.14193183
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.26661632 eV
energy without entropy = -384.25434094 energy(sigma->0) = -384.26252452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12090
total energy-change (2. order) :-0.4153864E+01 (-0.1674568E+00)
number of electron 666.0000009 magnetization 32.0353236
augmentation part 199.4041667 magnetization 21.2533464
Broyden mixing:
rms(total) = 0.64785E+00 rms(broyden)= 0.64784E+00
rms(prec ) = 0.67681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
4.3710 2.3726 1.0240 1.0240 0.6540 0.6540 0.3384 0.3384 0.3403 0.1072
0.2601 0.2156 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406759.00827624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.89048780
PAW double counting = 61112.05418733 -59486.68120273
entropy T*S EENTRO = -0.01082894
eigenvalues EBANDS = -2184.28907654
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.42047996 eV
energy without entropy = -388.40965102 energy(sigma->0) = -388.41687031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11601
total energy-change (2. order) :-0.2929637E+01 (-0.1125352E+00)
number of electron 666.0000009 magnetization 28.0665590
augmentation part 199.3659127 magnetization 18.4364543
Broyden mixing:
rms(total) = 0.49622E+00 rms(broyden)= 0.49621E+00
rms(prec ) = 0.50547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0002
5.7129 2.2670 1.0529 1.0529 0.7577 0.6748 0.6748 0.3965 0.3203 0.3203
0.1072 0.2611 0.2055 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406762.29834968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.88225047
PAW double counting = 61038.17814640 -59412.47967271
entropy T*S EENTRO = -0.00762096
eigenvalues EBANDS = -2182.24910011
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.35011721 eV
energy without entropy = -391.34249625 energy(sigma->0) = -391.34757689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11965
total energy-change (2. order) :-0.3575027E+01 (-0.1260306E+00)
number of electron 666.0000009 magnetization 22.2694191
augmentation part 199.3439543 magnetization 14.1453344
Broyden mixing:
rms(total) = 0.49766E+00 rms(broyden)= 0.49766E+00
rms(prec ) = 0.50881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
7.5579 2.2564 1.3608 1.3608 0.7306 0.7306 0.7335 0.4466 0.1072 0.3218
0.3218 0.3249 0.2571 0.2072 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406749.85123361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.03090466
PAW double counting = 61072.99090572 -59447.90484409
entropy T*S EENTRO = -0.01684071
eigenvalues EBANDS = -2194.79826566
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.92514432 eV
energy without entropy = -394.90830361 energy(sigma->0) = -394.91953075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12763
total energy-change (2. order) :-0.3507818E+01 (-0.1766617E+00)
number of electron 666.0000009 magnetization 19.1900404
augmentation part 199.3710307 magnetization 13.8522810
Broyden mixing:
rms(total) = 0.57671E+00 rms(broyden)= 0.57669E+00
rms(prec ) = 0.58845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
8.2629 2.2855 1.4565 1.4565 0.7625 0.7625 0.6858 0.4657 0.3207 0.3207
0.3303 0.1072 0.2567 0.2088 0.1951 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406713.90745685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.97173473
PAW double counting = 61042.99313191 -59418.08912630
entropy T*S EENTRO = -0.02686816
eigenvalues EBANDS = -2230.99860658
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.43296187 eV
energy without entropy = -398.40609371 energy(sigma->0) = -398.42400581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10873
total energy-change (2. order) :-0.9186875E+00 (-0.3076051E-01)
number of electron 666.0000009 magnetization 17.9777025
augmentation part 199.3634668 magnetization 14.1008381
Broyden mixing:
rms(total) = 0.55456E+00 rms(broyden)= 0.55455E+00
rms(prec ) = 0.55997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0841
8.4454 2.2920 1.4653 1.4653 0.7640 0.7640 0.6836 0.4595 0.3188 0.3188
0.3231 0.1072 0.2553 0.2080 0.1952 0.1825 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406693.02845191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.04991605
PAW double counting = 61003.23662378 -59378.17614271
entropy T*S EENTRO = -0.02093597
eigenvalues EBANDS = -2252.03688801
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.35164939 eV
energy without entropy = -399.33071342 energy(sigma->0) = -399.34467074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) :-0.3381755E+00 (-0.6214147E-02)
number of electron 666.0000009 magnetization 16.5657384
augmentation part 199.3691189 magnetization 13.2055813
Broyden mixing:
rms(total) = 0.54589E+00 rms(broyden)= 0.54589E+00
rms(prec ) = 0.55162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
8.7723 2.2897 1.4577 1.4577 0.7472 0.7472 0.6959 0.4131 0.4131 0.4453
0.1072 0.3196 0.3196 0.3217 0.2562 0.2076 0.1956 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406686.60800226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.70972960
PAW double counting = 60986.98790251 -59361.86064358
entropy T*S EENTRO = -0.01428873
eigenvalues EBANDS = -2258.52875181
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.68982489 eV
energy without entropy = -399.67553616 energy(sigma->0) = -399.68506198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10518
total energy-change (2. order) :-0.2950132E+00 (-0.4953952E-02)
number of electron 666.0000009 magnetization 13.5206415
augmentation part 199.3582500 magnetization 10.7536443
Broyden mixing:
rms(total) = 0.54519E+00 rms(broyden)= 0.54519E+00
rms(prec ) = 0.55096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
9.6178 2.2772 1.4242 1.4242 0.9275 0.9275 0.7242 0.7242 0.7113 0.4639
0.3443 0.3224 0.3224 0.1072 0.2579 0.2418 0.2060 0.1957 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406682.14791009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.42396464
PAW double counting = 60972.28354228 -59347.12177773
entropy T*S EENTRO = -0.00682033
eigenvalues EBANDS = -2263.04006629
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.98483814 eV
energy without entropy = -399.97801781 energy(sigma->0) = -399.98256470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11630
total energy-change (2. order) :-0.5133056E+00 (-0.1170201E-01)
number of electron 666.0000009 magnetization 9.2698748
augmentation part 199.3592151 magnetization 7.3648701
Broyden mixing:
rms(total) = 0.48363E+00 rms(broyden)= 0.48363E+00
rms(prec ) = 0.48823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
12.1116 2.2069 1.5402 1.5402 1.3837 1.3837 0.7448 0.7448 0.6811 0.5043
0.1072 0.3276 0.3276 0.3350 0.3350 0.2721 0.2525 0.2069 0.1955 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406671.01363128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.89454211
PAW double counting = 60947.98863579 -59322.82718813
entropy T*S EENTRO = 0.00812212
eigenvalues EBANDS = -2274.17285368
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.49814370 eV
energy without entropy = -400.50626582 energy(sigma->0) = -400.50085107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11871
total energy-change (2. order) :-0.4887084E+00 (-0.1279551E-01)
number of electron 666.0000009 magnetization 6.2941368
augmentation part 199.3876685 magnetization 5.0371369
Broyden mixing:
rms(total) = 0.33838E+00 rms(broyden)= 0.33838E+00
rms(prec ) = 0.34618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
14.8669 2.0687 1.5626 1.5626 1.5268 1.5268 0.7527 0.7527 0.5964 0.5964
0.4385 0.1072 0.3843 0.3222 0.3222 0.2930 0.2563 0.2302 0.2067 0.1955
0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406647.81212111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.28336946
PAW double counting = 60945.30835177 -59320.39956921
entropy T*S EENTRO = 0.00862122
eigenvalues EBANDS = -2296.99973366
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.98685214 eV
energy without entropy = -400.99547337 energy(sigma->0) = -400.98972588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11252
total energy-change (2. order) :-0.3490643E+00 (-0.6338375E-02)
number of electron 666.0000009 magnetization 6.5424691
augmentation part 199.4178216 magnetization 5.8610280
Broyden mixing:
rms(total) = 0.28024E+00 rms(broyden)= 0.28023E+00
rms(prec ) = 0.29347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
15.9958 1.8285 1.8285 1.8438 1.4814 1.4814 0.7956 0.7956 0.6308 0.5899
0.5899 0.3924 0.3422 0.3215 0.3215 0.1072 0.2584 0.2532 0.2068 0.1950
0.1982 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406621.09212437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.73191694
PAW double counting = 60983.97079182 -59359.51556187
entropy T*S EENTRO = 0.00993483
eigenvalues EBANDS = -2323.06510321
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.33591649 eV
energy without entropy = -401.34585132 energy(sigma->0) = -401.33922810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3758411E+00 (-0.3494267E-02)
number of electron 666.0000009 magnetization 6.3033590
augmentation part 199.4386023 magnetization 5.4372735
Broyden mixing:
rms(total) = 0.22678E+00 rms(broyden)= 0.22678E+00
rms(prec ) = 0.23635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
18.3847 2.2102 2.2102 1.7589 1.7589 1.4959 0.8844 0.8844 0.6817 0.6817
0.6148 0.4444 0.1072 0.3779 0.3217 0.3217 0.3034 0.2608 0.2457 0.2068
0.1955 0.1672 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406604.63693811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.24803952
PAW double counting = 61046.56382730 -59422.50731073
entropy T*S EENTRO = 0.00789529
eigenvalues EBANDS = -2339.01150026
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.71175761 eV
energy without entropy = -401.71965290 energy(sigma->0) = -401.71438937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) :-0.4429289E+00 (-0.4253349E-02)
number of electron 666.0000009 magnetization 4.3251040
augmentation part 199.4778189 magnetization 3.4385908
Broyden mixing:
rms(total) = 0.19639E+00 rms(broyden)= 0.19639E+00
rms(prec ) = 0.20221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5838
20.8281 2.3889 2.3889 1.7694 1.7694 1.4476 0.9427 0.9427 0.7119 0.7119
0.5921 0.4813 0.1072 0.4012 0.3233 0.3233 0.3402 0.2912 0.2589 0.2439
0.2067 0.1956 0.1673 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406570.88706982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.58327139
PAW double counting = 61131.87818861 -59508.49363156
entropy T*S EENTRO = 0.00903092
eigenvalues EBANDS = -2371.86870541
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.15468650 eV
energy without entropy = -402.16371742 energy(sigma->0) = -402.15769680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) :-0.2600603E+00 (-0.2289169E-02)
number of electron 666.0000009 magnetization 3.2907803
augmentation part 199.5216334 magnetization 2.7436507
Broyden mixing:
rms(total) = 0.14720E+00 rms(broyden)= 0.14720E+00
rms(prec ) = 0.15616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
22.0695 2.4386 2.4386 1.7001 1.7001 1.4756 0.9868 0.9868 0.7331 0.7331
0.5741 0.5170 0.4754 0.1072 0.3660 0.3218 0.3218 0.3146 0.2596 0.2495
0.2273 0.2068 0.1955 0.1756 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406539.32029090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.11561406
PAW double counting = 61147.06875336 -59524.00326004
entropy T*S EENTRO = 0.00970937
eigenvalues EBANDS = -2402.90950204
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.41474683 eV
energy without entropy = -402.42445620 energy(sigma->0) = -402.41798329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10045
total energy-change (2. order) :-0.5311330E-01 (-0.9786144E-03)
number of electron 666.0000009 magnetization 2.1243477
augmentation part 199.5487471 magnetization 1.7530067
Broyden mixing:
rms(total) = 0.95935E-01 rms(broyden)= 0.95933E-01
rms(prec ) = 0.99514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5947
23.0907 2.5334 2.5334 1.6460 1.4407 1.4407 1.1270 1.1270 0.7870 0.7870
0.6113 0.6113 0.5339 0.3629 0.3629 0.3216 0.3216 0.1072 0.2918 0.2588
0.2441 0.2067 0.1955 0.1798 0.1672 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406525.59159050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.97757755
PAW double counting = 61140.66763779 -59517.66062447
entropy T*S EENTRO = 0.00837959
eigenvalues EBANDS = -2416.49346947
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.46786013 eV
energy without entropy = -402.47623971 energy(sigma->0) = -402.47065332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) :-0.7912938E-01 (-0.6733641E-03)
number of electron 666.0000009 magnetization 1.4496922
augmentation part 199.5588728 magnetization 1.3038968
Broyden mixing:
rms(total) = 0.71672E-01 rms(broyden)= 0.71670E-01
rms(prec ) = 0.74002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5776
23.4452 2.6203 2.6203 1.7498 1.3487 1.3487 1.2046 1.2046 0.8164 0.8164
0.6159 0.6159 0.6055 0.3947 0.3947 0.1072 0.3221 0.3221 0.3337 0.2862
0.2596 0.2444 0.2068 0.1955 0.1783 0.1675 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406511.75794970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.83587112
PAW double counting = 61130.29853026 -59507.31637224
entropy T*S EENTRO = 0.00832282
eigenvalues EBANDS = -2430.23962115
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.54698950 eV
energy without entropy = -402.55531232 energy(sigma->0) = -402.54976378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) :-0.4950885E-01 (-0.4505289E-03)
number of electron 666.0000009 magnetization 0.3995069
augmentation part 199.5610251 magnetization 0.3735841
Broyden mixing:
rms(total) = 0.60762E-01 rms(broyden)= 0.60761E-01
rms(prec ) = 0.63044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6059
24.0980 2.8176 2.8176 1.9997 1.4007 1.4007 1.2919 1.2919 0.8870 0.8870
0.7176 0.7176 0.6244 0.4947 0.4095 0.1072 0.3592 0.3221 0.3221 0.3030
0.2744 0.2581 0.2446 0.2067 0.1955 0.1784 0.1676 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406500.82721200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.75092169
PAW double counting = 61123.83517052 -59500.83398414
entropy T*S EENTRO = 0.00804780
eigenvalues EBANDS = -2441.15367161
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.59649836 eV
energy without entropy = -402.60454615 energy(sigma->0) = -402.59918096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.9814980E-01 (-0.1009996E-02)
number of electron 666.0000009 magnetization 0.1404292
augmentation part 199.5560728 magnetization 0.2953054
Broyden mixing:
rms(total) = 0.65697E-01 rms(broyden)= 0.65695E-01
rms(prec ) = 0.68207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5893
24.3438 2.8729 2.8729 2.1940 1.4225 1.4225 1.2722 1.2722 0.9089 0.9089
0.7765 0.7765 0.5813 0.5813 0.4286 0.1072 0.3848 0.3220 0.3220 0.3432
0.2965 0.2590 0.2590 0.2438 0.2067 0.1955 0.1782 0.1676 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406479.58185072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.59480116
PAW double counting = 61113.38569181 -59490.28938919
entropy T*S EENTRO = 0.00825366
eigenvalues EBANDS = -2462.43638425
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69464816 eV
energy without entropy = -402.70290182 energy(sigma->0) = -402.69739938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10580
total energy-change (2. order) :-0.3519595E-01 (-0.3463168E-03)
number of electron 666.0000009 magnetization 0.1503372
augmentation part 199.5558496 magnetization 0.3358003
Broyden mixing:
rms(total) = 0.63962E-01 rms(broyden)= 0.63962E-01
rms(prec ) = 0.66273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5664
24.4058 2.9083 2.9083 2.3804 1.4164 1.4164 1.4258 1.1406 1.1406 0.8283
0.8283 0.7385 0.6477 0.6477 0.4614 0.1072 0.4005 0.3534 0.3220 0.3220
0.3024 0.2709 0.2595 0.2437 0.2068 0.1956 0.1994 0.1782 0.1677 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406471.34988486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.54131178
PAW double counting = 61111.37166698 -59488.23112426
entropy T*S EENTRO = 0.00845887
eigenvalues EBANDS = -2470.69450200
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.72984411 eV
energy without entropy = -402.73830298 energy(sigma->0) = -402.73266373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) :-0.4793589E-01 (-0.2756365E-03)
number of electron 666.0000009 magnetization 0.3184977
augmentation part 199.5562998 magnetization 0.4773350
Broyden mixing:
rms(total) = 0.52097E-01 rms(broyden)= 0.52096E-01
rms(prec ) = 0.53756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
24.3855 2.9644 2.9644 2.6198 1.4034 1.4034 1.5285 1.2642 1.2642 0.8508
0.8508 0.6935 0.6935 0.6524 0.4828 0.4425 0.1072 0.3752 0.3531 0.3218
0.3218 0.2962 0.2662 0.2583 0.2443 0.2067 0.1955 0.1786 0.1678 0.1686
0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406465.85734404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.49049188
PAW double counting = 61110.31187463 -59487.11986313
entropy T*S EENTRO = 0.00866481
eigenvalues EBANDS = -2476.23583352
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.77777999 eV
energy without entropy = -402.78644480 energy(sigma->0) = -402.78066826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11490
total energy-change (2. order) :-0.3707372E-01 (-0.4327257E-03)
number of electron 666.0000009 magnetization 0.3092728
augmentation part 199.5551577 magnetization 0.3997445
Broyden mixing:
rms(total) = 0.36482E-01 rms(broyden)= 0.36481E-01
rms(prec ) = 0.38235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
24.4151 3.9069 2.6965 2.6965 1.3927 1.3927 1.6101 1.4433 1.4433 0.8834
0.8834 0.7434 0.7434 0.6293 0.6293 0.4752 0.3948 0.1072 0.3554 0.3220
0.3220 0.3064 0.2856 0.2587 0.2587 0.2443 0.2067 0.1955 0.1784 0.1702
0.1679 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406460.12172187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.46043923
PAW double counting = 61108.93322703 -59485.66652499
entropy T*S EENTRO = 0.00849401
eigenvalues EBANDS = -2482.05299649
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.81485371 eV
energy without entropy = -402.82334772 energy(sigma->0) = -402.81768504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11673
total energy-change (2. order) :-0.3294329E-01 (-0.5625846E-03)
number of electron 666.0000009 magnetization 0.0913781
augmentation part 199.5520992 magnetization 0.1389874
Broyden mixing:
rms(total) = 0.26905E-01 rms(broyden)= 0.26904E-01
rms(prec ) = 0.28203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
24.5349 5.1194 2.6332 2.6332 1.7392 1.5306 1.5306 1.3858 1.3858 0.8766
0.8766 0.7804 0.7804 0.6859 0.6859 0.4873 0.4261 0.1072 0.3938 0.3531
0.3220 0.3220 0.3026 0.2780 0.2581 0.2524 0.2443 0.2067 0.1955 0.1784
0.1700 0.1679 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406451.34092467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.42282578
PAW double counting = 61108.97597678 -59485.64826035
entropy T*S EENTRO = 0.00841600
eigenvalues EBANDS = -2490.89005992
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.84779700 eV
energy without entropy = -402.85621300 energy(sigma->0) = -402.85060233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11715
total energy-change (2. order) :-0.9314644E-01 (-0.5551320E-03)
number of electron 666.0000009 magnetization -0.0971435
augmentation part 199.5511840 magnetization -0.0403606
Broyden mixing:
rms(total) = 0.20461E-01 rms(broyden)= 0.20461E-01
rms(prec ) = 0.21173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6180
24.6489 6.8944 2.7853 2.7853 1.8144 1.3949 1.3949 1.4616 1.4616 1.0208
0.9674 0.8460 0.8460 0.6864 0.6864 0.5714 0.4662 0.4137 0.1072 0.3525
0.3525 0.3218 0.3218 0.3001 0.2731 0.2590 0.2442 0.2489 0.2067 0.1955
0.1784 0.1699 0.1678 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406443.35785221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.31314296
PAW double counting = 61111.53528684 -59488.20428331
entropy T*S EENTRO = 0.00823589
eigenvalues EBANDS = -2498.85970298
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.94094344 eV
energy without entropy = -402.94917933 energy(sigma->0) = -402.94368874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12083
total energy-change (2. order) :-0.1398879E+00 (-0.6822506E-03)
number of electron 666.0000009 magnetization -0.1288890
augmentation part 199.5524479 magnetization -0.0652948
Broyden mixing:
rms(total) = 0.17470E-01 rms(broyden)= 0.17470E-01
rms(prec ) = 0.18271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6515
24.6687 8.6256 2.8603 2.8603 2.0246 1.4039 1.4039 1.4222 1.3339 1.3339
0.9811 0.8526 0.8526 0.6938 0.6938 0.5990 0.4817 0.4817 0.1072 0.3855
0.3636 0.3219 0.3219 0.3245 0.2972 0.2719 0.2584 0.2440 0.2479 0.2067
0.1955 0.1784 0.1699 0.1678 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406437.43660824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.16663926
PAW double counting = 61110.25097940 -59486.89865708
entropy T*S EENTRO = 0.00825779
eigenvalues EBANDS = -2504.79567183
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.08083132 eV
energy without entropy = -403.08908911 energy(sigma->0) = -403.08358392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.1020347E+00 (-0.2615656E-03)
number of electron 666.0000009 magnetization -0.0735339
augmentation part 199.5528997 magnetization -0.0225229
Broyden mixing:
rms(total) = 0.12230E-01 rms(broyden)= 0.12230E-01
rms(prec ) = 0.12745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6713
24.6681 9.9942 2.9031 2.9031 2.2944 1.4073 1.4073 1.3829 1.3829 1.1891
1.1891 0.8562 0.8562 0.7166 0.7166 0.6015 0.6015 0.4862 0.4162 0.1072
0.3730 0.3587 0.3219 0.3219 0.3067 0.2972 0.2711 0.2589 0.2445 0.2468
0.2067 0.1955 0.1784 0.1699 0.1678 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406435.51186977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.06883563
PAW double counting = 61110.66459355 -59487.30997864
entropy T*S EENTRO = 0.00839931
eigenvalues EBANDS = -2506.72707552
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.18286607 eV
energy without entropy = -403.19126538 energy(sigma->0) = -403.18566584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.3587930E-01 (-0.5808481E-04)
number of electron 666.0000009 magnetization -0.0467495
augmentation part 199.5528276 magnetization -0.0168381
Broyden mixing:
rms(total) = 0.76869E-02 rms(broyden)= 0.76866E-02
rms(prec ) = 0.81533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6725
24.7274 10.7369 2.9718 2.9718 2.3904 1.4079 1.4079 1.4726 1.4726 1.1469
1.1469 0.8521 0.8521 0.7289 0.7116 0.7116 0.6329 0.5156 0.4851 0.1072
0.3948 0.3220 0.3220 0.3612 0.3418 0.3008 0.2862 0.2683 0.2588 0.2443
0.2471 0.2067 0.1955 0.1784 0.1699 0.1678 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406435.59422783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.03697976
PAW double counting = 61114.18078879 -59490.85661928
entropy T*S EENTRO = 0.00831693
eigenvalues EBANDS = -2506.61821312
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.21874537 eV
energy without entropy = -403.22706230 energy(sigma->0) = -403.22151768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9821
total energy-change (2. order) :-0.1054112E-01 (-0.2177446E-04)
number of electron 666.0000009 magnetization -0.0312634
augmentation part 199.5528986 magnetization -0.0118121
Broyden mixing:
rms(total) = 0.49695E-02 rms(broyden)= 0.49692E-02
rms(prec ) = 0.53583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6718
24.8021 11.2509 3.0578 3.0578 2.4268 1.5850 1.5850 1.4056 1.4056 1.1057
1.0719 1.0719 0.8485 0.8485 0.7051 0.7051 0.6343 0.6031 0.4776 0.4131
0.1072 0.3805 0.3533 0.3219 0.3219 0.3159 0.3000 0.2714 0.2597 0.2597
0.2453 0.2453 0.2067 0.1955 0.1784 0.1699 0.1678 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406436.01971530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.02874958
PAW double counting = 61115.64053931 -59492.33478725
entropy T*S EENTRO = 0.00829785
eigenvalues EBANDS = -2506.17660005
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.22928649 eV
energy without entropy = -403.23758433 energy(sigma->0) = -403.23205243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9518
total energy-change (2. order) :-0.4534326E-02 (-0.1772875E-04)
number of electron 666.0000009 magnetization -0.0115652
augmentation part 199.5530194 magnetization 0.0004268
Broyden mixing:
rms(total) = 0.31936E-02 rms(broyden)= 0.31933E-02
rms(prec ) = 0.35176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6697
24.8154 11.5703 3.1105 3.1105 2.4982 1.6897 1.6897 1.4025 1.4025 1.2133
1.1554 1.1554 0.8513 0.8513 0.7273 0.7273 0.6586 0.6586 0.4931 0.4931
0.1072 0.4070 0.3606 0.3606 0.3219 0.3219 0.3116 0.2958 0.2716 0.2587
0.2507 0.2447 0.2452 0.2067 0.1955 0.1784 0.1699 0.1678 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406436.80808391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.02775558
PAW double counting = 61115.38060187 -59492.08286121
entropy T*S EENTRO = 0.00830568
eigenvalues EBANDS = -2505.38376819
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23382081 eV
energy without entropy = -403.24212649 energy(sigma->0) = -403.23658937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8395
total energy-change (2. order) :-0.9270474E-03 (-0.5113543E-05)
number of electron 666.0000009 magnetization 0.0006507
augmentation part 199.5528304 magnetization 0.0063871
Broyden mixing:
rms(total) = 0.21836E-02 rms(broyden)= 0.21833E-02
rms(prec ) = 0.24515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
24.8208 11.7037 3.0760 3.0760 2.6019 2.0693 1.4023 1.4023 1.4588 1.3181
1.2341 1.2341 0.8539 0.8539 0.7254 0.7254 0.7034 0.7034 0.5320 0.4871
0.4187 0.1072 0.3690 0.3690 0.3219 0.3219 0.3371 0.3046 0.2979 0.2706
0.2588 0.2500 0.2440 0.2440 0.2067 0.1955 0.1784 0.1699 0.1678 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406437.66349451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.03021472
PAW double counting = 61115.21212557 -59491.92082959
entropy T*S EENTRO = 0.00828591
eigenvalues EBANDS = -2504.52527934
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23474786 eV
energy without entropy = -403.24303377 energy(sigma->0) = -403.23750983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7426
total energy-change (2. order) :-0.2397093E-03 (-0.2322654E-05)
number of electron 666.0000009 magnetization 0.0053801
augmentation part 199.5522980 magnetization 0.0073550
Broyden mixing:
rms(total) = 0.12342E-02 rms(broyden)= 0.12337E-02
rms(prec ) = 0.14400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
24.8226 11.7763 2.9823 2.9823 2.8445 2.3389 1.4019 1.4019 1.3477 1.3477
1.3523 1.0999 0.9221 0.8535 0.8535 0.8140 0.6855 0.6855 0.5642 0.5642
0.4841 0.1072 0.4059 0.3756 0.3562 0.3219 0.3219 0.3187 0.3016 0.2877
0.2706 0.2587 0.2488 0.2438 0.2438 0.2067 0.1955 0.1784 0.1699 0.1678
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406438.55354762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.03358569
PAW double counting = 61114.68993314 -59491.40112266
entropy T*S EENTRO = 0.00826314
eigenvalues EBANDS = -2503.63632862
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23498757 eV
energy without entropy = -403.24325070 energy(sigma->0) = -403.23774195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6534
total energy-change (2. order) :-0.2828263E-03 (-0.9665852E-06)
number of electron 666.0000009 magnetization 0.0050567
augmentation part 199.5519749 magnetization 0.0055770
Broyden mixing:
rms(total) = 0.10121E-02 rms(broyden)= 0.10116E-02
rms(prec ) = 0.11783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6245
24.8244 11.8032 3.0589 2.9331 2.9331 2.4113 1.4016 1.4016 1.4342 1.4342
1.4007 1.0631 1.0631 0.8449 0.8449 0.8092 0.6963 0.6963 0.6023 0.5680
0.4839 0.1072 0.4055 0.4055 0.3566 0.3566 0.3219 0.3219 0.3153 0.2967
0.2813 0.2696 0.2067 0.2588 0.2490 0.2437 0.2437 0.1955 0.1784 0.1699
0.1678 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406439.15912326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.03560416
PAW double counting = 61114.34023979 -59491.05271223
entropy T*S EENTRO = 0.00826102
eigenvalues EBANDS = -2503.03176925
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23527039 eV
energy without entropy = -403.24353141 energy(sigma->0) = -403.23802407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6140
total energy-change (2. order) :-0.3292674E-03 (-0.5898760E-06)
number of electron 666.0000009 magnetization 0.0021459
augmentation part 199.5518137 magnetization 0.0023814
Broyden mixing:
rms(total) = 0.73770E-03 rms(broyden)= 0.73699E-03
rms(prec ) = 0.87194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6159
24.8226 11.8205 3.3295 2.8851 2.8851 2.5157 1.4020 1.4020 1.4998 1.4998
1.4712 1.1437 1.1437 0.8487 0.8487 0.8242 0.7119 0.7119 0.6572 0.6156
0.5229 0.4852 0.4097 0.1072 0.3700 0.3614 0.3219 0.3219 0.3292 0.3047
0.2957 0.2067 0.2720 0.2632 0.2590 0.2484 0.2435 0.2435 0.1955 0.1784
0.1699 0.1678 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406439.66118914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.03693847
PAW double counting = 61114.09853028 -59490.81241216
entropy T*S EENTRO = 0.00824865
eigenvalues EBANDS = -2502.52994513
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23559966 eV
energy without entropy = -403.24384831 energy(sigma->0) = -403.23834921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5707
total energy-change (2. order) :-0.3212702E-03 (-0.4310479E-06)
number of electron 666.0000009 magnetization 0.0024476
augmentation part 199.5517331 magnetization 0.0030022
Broyden mixing:
rms(total) = 0.59554E-03 rms(broyden)= 0.59467E-03
rms(prec ) = 0.68824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6042
24.8163 11.8327 3.6035 2.8902 2.8902 2.5433 1.4023 1.4023 1.5784 1.4951
1.4951 1.2102 1.2102 0.8521 0.8521 0.8863 0.7092 0.7092 0.7208 0.6288
0.5361 0.4889 0.4259 0.1072 0.4011 0.3739 0.3555 0.3219 0.3219 0.3205
0.3018 0.2940 0.2709 0.2067 0.2588 0.2574 0.2483 0.2433 0.2433 0.1955
0.1784 0.1699 0.1678 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406440.09520207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.03799878
PAW double counting = 61113.79372079 -59490.50729996
entropy T*S EENTRO = 0.00825444
eigenvalues EBANDS = -2502.09762229
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23592093 eV
energy without entropy = -403.24417537 energy(sigma->0) = -403.23867241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5405
total energy-change (2. order) :-0.2724926E-03 (-0.3586128E-06)
number of electron 666.0000009 magnetization 0.0045993
augmentation part 199.5516247 magnetization 0.0047656
Broyden mixing:
rms(total) = 0.41442E-03 rms(broyden)= 0.41318E-03
rms(prec ) = 0.47832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
24.5363 11.8114 3.8161 2.3152 2.1879 1.9113 1.9113 1.3982 1.3982 1.2488
1.2488 0.9007 0.9007 0.6869 0.6869 0.6637 0.5931 0.5427 0.5427 0.4687
0.3909 0.3735 0.3564 0.1460 0.3239 0.3161 0.1776 0.1677 0.1677 0.1699
0.1955 0.2086 0.2970 0.2904 0.2727 0.2623 0.2547 0.2433 0.2433 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406440.50623079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.03906776
PAW double counting = 61113.64019251 -59490.35324994
entropy T*S EENTRO = 0.00825569
eigenvalues EBANDS = -2501.68845802
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23619342 eV
energy without entropy = -403.24444911 energy(sigma->0) = -403.23894532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.1358690E-03 (-0.1564948E-06)
number of electron 666.0000009 magnetization 0.0050834
augmentation part 199.5515920 magnetization 0.0046118
Broyden mixing:
rms(total) = 0.36955E-03 rms(broyden)= 0.36817E-03
rms(prec ) = 0.41715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6176
24.5107 11.8161 4.2272 2.3974 2.3974 1.9663 1.9663 1.4095 1.4095 1.2758
1.2758 0.9461 0.9461 0.7306 0.6839 0.6839 0.6223 0.5498 0.5498 0.4500
0.4500 0.3842 0.3735 0.1460 0.3365 0.1776 0.1678 0.1678 0.1699 0.1955
0.2086 0.3190 0.3110 0.2950 0.2850 0.2717 0.2621 0.2521 0.2432 0.2432
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406440.69000710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.03948260
PAW double counting = 61113.65160773 -59490.36440999
entropy T*S EENTRO = 0.00825476
eigenvalues EBANDS = -2501.50548666
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23632929 eV
energy without entropy = -403.24458405 energy(sigma->0) = -403.23908088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4764
total energy-change (2. order) :-0.1962234E-03 (-0.2039537E-06)
number of electron 666.0000009 magnetization 0.0018183
augmentation part 199.5514648 magnetization 0.0011327
Broyden mixing:
rms(total) = 0.27454E-03 rms(broyden)= 0.27269E-03
rms(prec ) = 0.30257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6224
24.5402 11.8176 4.7293 2.5797 2.5797 2.0372 2.0372 1.4004 1.4004 1.3225
1.3225 0.9935 0.9935 0.7018 0.7018 0.7201 0.7201 0.5479 0.5479 0.5519
0.4840 0.4035 0.3749 0.3675 0.1459 0.3282 0.3206 0.1776 0.1678 0.1678
0.1699 0.1955 0.2084 0.3005 0.2937 0.2753 0.2689 0.2616 0.2431 0.2431
0.2501 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406440.94421339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.04002567
PAW double counting = 61113.66497696 -59490.37784424
entropy T*S EENTRO = 0.00825795
eigenvalues EBANDS = -2501.25195784
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23652552 eV
energy without entropy = -403.24478347 energy(sigma->0) = -403.23927817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3892
total energy-change (2. order) :-0.1775258E-03 (-0.1293476E-06)
number of electron 666.0000009 magnetization -0.0000008
augmentation part 199.5514941 magnetization -0.0000370
Broyden mixing:
rms(total) = 0.19583E-03 rms(broyden)= 0.19324E-03
rms(prec ) = 0.21833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6145
24.6116 11.8183 5.0101 2.8984 2.4335 2.0881 2.0881 1.3921 1.3921 1.2752
1.2752 1.0878 1.0878 0.7937 0.7937 0.6768 0.6768 0.5723 0.5723 0.5715
0.4686 0.4686 0.3784 0.3743 0.3590 0.1479 0.1775 0.1677 0.1677 0.1699
0.1955 0.2078 0.3274 0.3177 0.2976 0.2936 0.2747 0.2681 0.2615 0.2430
0.2431 0.2499 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406441.09219789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.04008190
PAW double counting = 61113.69668996 -59490.40980899
entropy T*S EENTRO = 0.00825593
eigenvalues EBANDS = -2501.10395333
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23670304 eV
energy without entropy = -403.24495897 energy(sigma->0) = -403.23945502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3514
total energy-change (2. order) :-0.9267143E-04 (-0.7261974E-07)
number of electron 666.0000009 magnetization -0.0009129
augmentation part 199.5515096 magnetization -0.0006099
Broyden mixing:
rms(total) = 0.12921E-03 rms(broyden)= 0.12525E-03
rms(prec ) = 0.14144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6226
24.6081 11.8240 5.4625 3.3953 2.3034 2.0442 1.9108 1.9108 1.4072 1.4072
1.2351 1.2351 0.9497 0.9497 0.7102 0.7102 0.7109 0.7109 0.5567 0.5567
0.5382 0.4732 0.4268 0.3839 0.3735 0.1426 0.3507 0.1780 0.1678 0.1678
0.1699 0.1955 0.2079 0.3269 0.3178 0.2979 0.2941 0.2743 0.2676 0.2595
0.2431 0.2431 0.2499 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406441.16073627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.04006765
PAW double counting = 61113.70802404 -59490.42123248
entropy T*S EENTRO = 0.00825697
eigenvalues EBANDS = -2501.03540500
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23679571 eV
energy without entropy = -403.24505268 energy(sigma->0) = -403.23954804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3886
total energy-change (2. order) :-0.9781150E-04 (-0.9960412E-07)
number of electron 666.0000009 magnetization 0.0004950
augmentation part 199.5515213 magnetization 0.0009242
Broyden mixing:
rms(total) = 0.13857E-03 rms(broyden)= 0.13489E-03
rms(prec ) = 0.14543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
22.1354 11.3545 5.6444 3.5084 2.3086 1.9436 1.8028 1.5051 1.5051 1.2518
1.2518 0.8633 0.8633 0.6947 0.6947 0.6388 0.6388 0.5315 0.5077 0.4544
0.4039 0.4039 0.3669 0.3669 0.1960 0.1779 0.1675 0.1675 0.1698 0.3317
0.3143 0.2931 0.2836 0.2836 0.2686 0.2603 0.2493 0.2476 0.2439 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406441.23134400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.04008091
PAW double counting = 61113.69640207 -59490.40943303
entropy T*S EENTRO = 0.00825639
eigenvalues EBANDS = -2500.96508524
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23689353 eV
energy without entropy = -403.24514992 energy(sigma->0) = -403.23964566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) :-0.1516912E-04 (-0.4699376E-07)
number of electron 666.0000009 magnetization -0.0008737
augmentation part 199.5514895 magnetization -0.0008165
Broyden mixing:
rms(total) = 0.96807E-04 rms(broyden)= 0.91462E-04
rms(prec ) = 0.11538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6259
22.0155 11.4180 5.9298 3.6612 2.3146 1.9917 1.8029 1.5204 1.5204 1.3307
1.3307 0.8898 0.8898 0.6999 0.6999 0.6512 0.6512 0.5579 0.5579 0.4542
0.4017 0.4017 0.3964 0.3600 0.3527 0.1781 0.1677 0.1677 0.1699 0.1961
0.3148 0.3148 0.2958 0.2849 0.2680 0.2600 0.2600 0.2428 0.2438 0.2475
0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406441.29214130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.04027596
PAW double counting = 61113.67472915 -59490.38761781
entropy T*S EENTRO = 0.00825693
eigenvalues EBANDS = -2500.90464101
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23690869 eV
energy without entropy = -403.24516562 energy(sigma->0) = -403.23966100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2734
total energy-change (2. order) :-0.2122173E-04 (-0.2078206E-07)
number of electron 666.0000009 magnetization -0.0006584
augmentation part 199.5515000 magnetization -0.0002845
Broyden mixing:
rms(total) = 0.98321E-04 rms(broyden)= 0.93064E-04
rms(prec ) = 0.10695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6351
22.0402 11.4231 6.6189 3.7043 2.5754 2.2034 1.8012 1.5268 1.5268 1.3683
1.3683 0.8902 0.8902 0.8487 0.6916 0.6916 0.6372 0.6372 0.5396 0.5396
0.4710 0.4061 0.4042 0.3903 0.3630 0.1955 0.1816 0.1635 0.1710 0.1672
0.1687 0.3393 0.3147 0.3106 0.2941 0.2878 0.2720 0.2680 0.2427 0.2438
0.2476 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406441.29862880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.04020355
PAW double counting = 61113.66100622 -59490.37379013
entropy T*S EENTRO = 0.00825613
eigenvalues EBANDS = -2500.89820626
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23692992 eV
energy without entropy = -403.24518604 energy(sigma->0) = -403.23968196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) :-0.9559109E-05 (-0.1997485E-07)
number of electron 666.0000009 magnetization -0.0006584
augmentation part 199.5515000 magnetization -0.0002845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 357018.34523418
-Hartree energ DENC = -406441.31963402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.04023250
PAW double counting = 61113.66562890 -59490.37842221
entropy T*S EENTRO = 0.00825618
eigenvalues EBANDS = -2500.87723020
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23693948 eV
energy without entropy = -403.24519565 energy(sigma->0) = -403.23969153
--------------------------------------------------------------------------------------------------------
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 -73.9084 2 -73.9034 3 -73.8940 4 -73.8726 5 -73.8759
6 -73.8470 7 -73.8973 8 -73.8444 9 -73.8937 10 -73.9048
11 -73.9140 12 -73.8913 13 -73.9052 14 -73.9099 15 -73.9164
16 -73.8991 17 -74.4366 18 -74.4178 19 -74.4138 20 -74.4272
21 -74.4206 22 -74.3748 23 -74.4281 24 -74.4425 25 -74.4159
26 -74.3577 27 -74.4002 28 -74.4116 29 -74.3646 30 -74.4223
31 -74.4179 32 -74.4210 33 -74.4127 34 -74.4073 35 -74.4201
36 -74.4276 37 -74.4103 38 -74.4189 39 -74.4138 40 -74.4114
41 -74.4153 42 -74.3878 43 -74.3495 44 -74.4255 45 -74.4659
46 -74.4086 47 -74.4117 48 -74.4102 49 -74.6212 50 -73.8847
51 -73.8816 52 -73.8936 53 -73.9115 54 -73.9500 55 -73.9415
56 -73.9406 57 -73.9166 58 -73.9545 59 -73.9406 60 -73.9008
61 -73.9255 62 -74.0696 63 -73.8856 64 -73.9210 65 -95.5767
66 -40.3055 67 -40.5589 68 -76.5017 69 -76.7404 70 -76.7815
E-fermi : -0.2502 XC(G=0): -5.0540 alpha+bet : -5.3417
Fermi energy: -0.2502171341
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5437 1.00000
2 -21.2390 1.00000
3 -20.9069 1.00000
4 -11.9868 1.00000
5 -9.8473 1.00000
6 -9.7524 1.00000
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305 -0.6779 1.00000
306 -0.6004 1.00000
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312 -0.4969 1.00000
313 -0.4601 1.00000
314 -0.4035 1.00006
315 -0.3999 1.00010
316 -0.3830 1.00056
317 -0.3770 1.00098
318 -0.3104 1.03538
319 -0.2869 0.97081
320 -0.2519 0.52810
321 -0.2320 0.21363
322 -0.2292 0.17700
323 -0.2185 0.06514
324 -0.2161 0.04617
325 -0.2095 0.00649
326 -0.2061 -0.00825
327 -0.2037 -0.01617
328 -0.1962 -0.03161
329 -0.1930 -0.03435
330 -0.1858 -0.03489
331 -0.1760 -0.02833
332 -0.1492 -0.00750
333 -0.1438 -0.00516
334 -0.1387 -0.00354
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336 0.0096 -0.00000
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350 0.2829 -0.00000
351 0.2873 -0.00000
352 0.3232 -0.00000
353 0.3627 -0.00000
354 0.3641 -0.00000
355 0.3659 -0.00000
356 0.5847 -0.00000
357 0.6604 -0.00000
358 0.6783 -0.00000
359 0.7544 -0.00000
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361 1.8048 0.00000
362 1.8067 0.00000
363 1.8122 0.00000
364 1.8154 0.00000
365 1.8216 0.00000
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368 2.0933 0.00000
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370 2.1319 0.00000
371 2.1405 0.00000
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375 2.3129 0.00000
376 2.3217 0.00000
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380 2.3810 0.00000
381 2.4666 0.00000
382 2.4834 0.00000
383 2.5019 0.00000
384 2.7193 0.00000
385 2.8174 0.00000
386 2.8309 0.00000
387 2.9335 0.00000
388 3.4080 0.00000
389 3.4244 0.00000
390 3.4639 0.00000
391 3.4667 0.00000
392 3.5147 0.00000
393 3.6893 0.00000
394 4.0615 0.00000
395 4.3931 0.00000
396 4.4135 0.00000
397 4.4510 0.00000
398 4.4891 0.00000
399 4.5288 0.00000
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spin component 2
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k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.68885
E6 (eV) : -19.8879
E8 (eV) : -17.8010
% E8 : 47.23
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 392490.64148392382.67771************ 50.28760 -165.70914 -97.61774
Hartree402526.38807402506.36855************ 16.16490 -174.76935 -19.05731
E(xc) -2955.34220 -2955.44760 -2974.22688 -0.03410 -0.00436 -0.22349
Local ************************814382.84059 -69.09450 346.11996 103.93407
n-local 336.09956 336.92956 271.68063 1.32723 2.21779 -2.82594
augment 3332.68109 3328.27645 3444.67310 0.80018 0.01006 0.78846
Kinetic 9705.66099 9715.53218 10015.96054 1.00612 -9.29227 14.52279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62376 -39.66603 -26.45799 0.00281 -0.00255 -0.00682
-------------------------------------------------------------------------------------
Total -65.27649 -65.00405 -0.62044 0.46023 -1.42988 -0.48599
in kB -33.81695 -33.67581 -0.32142 0.23843 -0.74076 -0.25177
external pressure = -22.60 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
11.086898000 11.086897997 29.052414000 0.104150006 0.104150006 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.488E+01 -.230E+01 0.286E+04 -.478E+01 0.228E+01 -.285E+04 -.104E+00 0.185E-01 -.103E+01 -.122E-03 0.813E-05 -.489E-05
0.118E+01 0.887E+00 0.284E+04 -.120E+01 -.894E+00 -.284E+04 0.175E-01 0.367E-02 -.951E+00 -.251E-04 0.218E-03 0.123E-05
-.234E+01 -.219E+01 0.285E+04 0.226E+01 0.219E+01 -.285E+04 0.870E-01 0.602E-02 -.106E+01 -.320E-04 -.523E-04 -.159E-04
-.478E+01 0.116E+00 0.285E+04 0.473E+01 -.187E+00 -.285E+04 0.465E-01 0.661E-01 -.109E+01 -.203E-04 0.149E-03 -.452E-04
-.109E+01 -.106E+01 0.104E+04 0.108E+01 0.107E+01 -.104E+04 0.179E-01 -.167E-01 -.374E+00 -.787E-04 -.975E-04 0.118E-02
-.348E+01 0.160E+01 0.106E+04 0.342E+01 -.157E+01 -.106E+04 0.549E-01 -.315E-01 -.336E+00 0.124E-03 0.489E-03 0.113E-02
-.251E+01 -.437E+01 0.104E+04 0.248E+01 0.434E+01 -.104E+04 0.339E-01 0.313E-01 -.346E+00 -.240E-04 0.555E-04 0.107E-02
0.113E+01 0.201E+01 0.105E+04 -.110E+01 -.199E+01 -.105E+04 -.254E-01 -.266E-01 -.353E+00 0.480E-04 0.310E-03 0.124E-02
0.784E+00 -.138E+01 0.104E+04 -.766E+00 0.137E+01 -.104E+04 -.133E-01 0.101E-01 -.388E+00 0.686E-04 -.262E-03 0.112E-02
0.181E+00 0.892E+00 0.103E+04 -.102E+00 -.879E+00 -.103E+04 -.771E-01 -.138E-01 -.414E+00 0.196E-03 0.183E-03 0.120E-02
-.960E+00 -.313E+01 0.104E+04 0.967E+00 0.301E+01 -.104E+04 -.293E-02 0.129E+00 -.542E+00 0.471E-05 -.431E-03 0.124E-02
-.131E+01 0.584E+00 0.106E+04 0.132E+01 -.609E+00 -.106E+04 -.123E-01 0.290E-01 -.385E+00 0.113E-03 0.165E-04 0.118E-02
-.258E+01 0.202E+01 0.103E+04 0.254E+01 -.205E+01 -.103E+04 0.586E-01 0.331E-01 -.432E+00 -.135E-03 0.263E-03 0.101E-02
0.108E+01 -.358E+01 0.104E+04 -.110E+01 0.357E+01 -.104E+04 0.157E-01 0.175E-01 -.263E+00 0.104E-03 0.216E-04 0.118E-02
0.474E+01 0.215E+01 0.103E+04 -.471E+01 -.219E+01 -.103E+04 -.313E-01 0.429E-01 -.398E+00 -.411E-04 0.730E-04 0.116E-02
0.210E+01 -.204E+01 0.105E+04 -.208E+01 0.201E+01 -.105E+04 -.177E-01 0.258E-01 -.351E+00 -.123E-05 -.123E-03 0.126E-02
-.783E+00 0.200E+01 0.105E+04 0.741E+00 -.202E+01 -.105E+04 0.507E-01 0.195E-01 -.279E+00 -.226E-03 -.875E-04 0.120E-02
-.166E+00 0.587E+00 0.104E+04 0.139E+00 -.564E+00 -.104E+04 0.273E-01 -.280E-01 -.353E+00 -.113E-03 -.133E-03 0.125E-02
0.213E+01 0.490E+01 0.102E+04 -.214E+01 -.485E+01 -.102E+04 0.553E-02 -.636E-01 -.495E+00 -.839E-04 0.400E-04 0.125E-02
0.437E+00 -.225E+01 0.105E+04 -.443E+00 0.219E+01 -.105E+04 0.298E-02 0.658E-01 -.375E+00 0.405E-04 -.318E-03 0.140E-02
0.163E+02 0.166E+02 -.829E+03 -.159E+02 -.163E+02 0.830E+03 -.448E+00 -.263E+00 -.257E+00 -.476E-04 0.345E-04 0.163E-02
0.179E+02 -.324E+01 -.782E+03 -.179E+02 0.320E+01 0.781E+03 -.866E-02 0.403E-01 0.401E+00 -.872E-04 0.710E-04 0.173E-02
0.836E+01 0.400E+01 -.792E+03 -.828E+01 -.409E+01 0.792E+03 -.876E-01 0.964E-01 0.527E+00 0.977E-04 0.209E-03 0.182E-02
-.346E+01 -.191E+01 -.792E+03 0.347E+01 0.187E+01 0.791E+03 -.222E-02 0.416E-01 0.502E+00 0.102E-03 0.231E-03 0.171E-02
-.511E+00 0.122E+02 -.808E+03 0.493E+00 -.122E+02 0.808E+03 0.275E-01 -.730E-03 0.420E+00 0.165E-04 -.538E-04 0.182E-02
-.940E+01 -.415E+01 -.804E+03 0.939E+01 0.422E+01 0.803E+03 0.143E-01 -.645E-01 0.438E+00 -.224E-04 -.196E-03 0.182E-02
0.339E+01 0.180E+01 -.803E+03 -.341E+01 -.167E+01 0.803E+03 0.225E-01 -.137E+00 0.537E+00 -.279E-04 -.162E-03 0.190E-02
0.521E+01 -.239E+01 -.801E+03 -.518E+01 0.242E+01 0.801E+03 -.224E-01 -.290E-01 0.476E+00 -.828E-04 -.171E-03 0.174E-02
-.202E+02 -.143E+01 -.776E+03 0.201E+02 0.141E+01 0.776E+03 0.936E-01 0.157E-01 0.243E+00 0.101E-03 0.407E-03 0.180E-02
-.106E+02 0.176E+02 -.804E+03 0.103E+02 -.175E+02 0.805E+03 0.315E+00 -.152E+00 -.481E-01 -.144E-03 -.131E-03 0.171E-02
0.477E+01 -.568E+01 -.787E+03 -.477E+01 0.539E+01 0.787E+03 -.411E-02 0.302E+00 0.958E-01 -.115E-03 0.301E-03 0.175E-02
-.123E+02 0.651E+01 -.771E+03 0.122E+02 -.657E+01 0.771E+03 0.510E-01 0.640E-01 0.652E+00 0.865E-04 0.285E-04 0.193E-02
-.498E+01 -.248E+02 -.791E+03 0.488E+01 0.245E+02 0.791E+03 0.107E+00 0.341E+00 0.119E+00 -.601E-04 -.343E-04 0.179E-02
0.108E+00 -.516E+01 -.802E+03 -.795E-01 0.519E+01 0.802E+03 -.263E-01 -.252E-01 0.449E+00 -.399E-04 -.349E-03 0.189E-02
0.918E+01 -.169E+02 -.780E+03 -.910E+01 0.169E+02 0.779E+03 -.778E-01 0.310E-01 0.464E+00 0.166E-03 -.178E-04 0.173E-02
-.335E+01 0.602E+01 -.791E+03 0.335E+01 -.590E+01 0.790E+03 0.276E-02 -.118E+00 0.535E+00 0.517E-04 -.184E-03 0.180E-02
0.201E+02 0.108E+03 -.244E+04 -.204E+02 -.109E+03 0.244E+04 0.324E+00 0.208E+00 -.608E+00 -.329E-04 0.805E-04 0.410E-03
0.279E+02 0.539E+02 -.264E+04 -.282E+02 -.544E+02 0.264E+04 0.251E+00 0.463E+00 0.100E+01 0.460E-04 -.186E-03 0.446E-03
0.818E+02 0.252E+02 -.260E+04 -.825E+02 -.253E+02 0.260E+04 0.622E+00 0.176E+00 0.133E+01 0.299E-04 0.132E-03 0.421E-03
-.258E+02 0.638E+02 -.262E+04 0.260E+02 -.643E+02 0.262E+04 -.167E+00 0.394E+00 0.873E+00 -.101E-03 -.108E-03 0.470E-03
0.753E+02 -.717E+02 -.252E+04 -.761E+02 0.727E+02 0.252E+04 0.748E+00 -.946E+00 0.150E+01 0.717E-04 0.776E-04 0.483E-03
0.155E+02 -.171E+02 -.266E+04 -.155E+02 0.172E+02 0.266E+04 0.234E-01 -.345E-01 0.898E+00 -.270E-04 -.126E-03 0.286E-03
0.361E+02 -.149E+02 -.266E+04 -.363E+02 0.149E+02 0.265E+04 0.940E-01 -.445E-01 0.992E+00 -.692E-04 0.366E-04 0.326E-03
-.485E+01 0.173E+02 -.267E+04 0.490E+01 -.172E+02 0.267E+04 -.356E-01 -.754E-01 0.913E+00 -.186E-03 -.942E-04 0.395E-03
0.204E+02 0.357E+01 -.267E+04 -.204E+02 -.356E+01 0.267E+04 -.406E-01 -.327E-02 0.879E+00 0.608E-04 -.144E-03 0.335E-03
-.615E+01 0.908E+01 -.266E+04 0.619E+01 -.905E+01 0.266E+04 -.364E-01 -.298E-01 0.901E+00 0.307E-04 0.207E-03 0.364E-03
-.221E+02 0.934E+01 -.266E+04 0.221E+02 -.943E+01 0.266E+04 -.414E-01 0.937E-01 0.862E+00 -.904E-05 -.710E-04 0.320E-03
-.864E+02 0.347E+02 -.255E+04 0.874E+02 -.352E+02 0.255E+04 -.889E+00 0.541E+00 0.145E+01 -.152E-04 0.162E-03 0.664E-03
-.182E+02 -.312E+02 -.266E+04 0.184E+02 0.314E+02 0.266E+04 -.123E+00 -.211E+00 0.959E+00 0.424E-04 -.260E-03 0.411E-03
-.583E+02 -.814E+02 -.246E+04 0.592E+02 0.834E+02 0.246E+04 -.873E+00 -.192E+01 0.305E+01 0.472E-04 0.266E-03 0.578E-03
0.754E+01 -.649E+02 -.265E+04 -.771E+01 0.652E+02 0.265E+04 0.167E+00 -.283E+00 0.996E+00 0.169E-03 -.265E-03 0.287E-03
-.554E+02 -.154E+02 -.264E+04 0.558E+02 0.155E+02 0.264E+04 -.292E+00 -.628E-01 0.112E+01 -.535E-04 0.241E-03 0.426E-03
-.105E+02 0.954E+02 -.175E+04 0.101E+02 -.991E+02 0.175E+04 0.377E+00 0.415E+01 0.155E+01 0.212E-04 0.190E-03 -.621E-04
0.765E+02 0.945E+00 -.309E+03 -.833E+02 0.550E+00 0.310E+03 0.725E+01 -.256E+01 -.134E+01 0.130E-04 0.368E-04 -.455E-05
-.229E+02 0.961E+02 -.257E+03 0.238E+02 -.103E+03 0.254E+03 -.170E+01 0.726E+01 0.332E+01 0.142E-05 0.343E-04 -.148E-04
0.291E+03 -.735E+02 -.191E+04 -.332E+03 0.821E+02 0.194E+04 0.416E+02 -.843E+01 -.254E+02 0.115E-03 0.165E-03 -.927E-04
-.226E+03 -.198E+03 -.192E+04 0.261E+03 0.227E+03 0.193E+04 -.355E+02 -.293E+02 -.120E+02 -.441E-04 0.114E-03 -.116E-03
-.956E+02 0.109E+03 -.176E+04 0.128E+03 -.831E+02 0.177E+04 -.316E+02 -.251E+02 -.136E+02 0.645E-05 0.287E-03 -.428E-04
-----------------------------------------------------------------------------------------------
0.197E+02 0.552E+02 0.474E+02 0.242E-12 0.142E-13 -.118E-10 -.197E+02 -.552E+02 -.474E+02 0.107E-03 0.769E-03 0.530E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.15634 6.42372 0.24766 -0.000757 0.000179 -0.012264
9.76810 8.82415 0.25158 -0.002245 0.001659 -0.009301
8.38131 6.42156 0.26300 0.000956 -0.000775 -0.019097
6.99917 8.82606 0.24539 0.002316 -0.001923 -0.014356
12.54261 4.01921 0.22839 -0.000435 -0.003185 -0.001228
11.16136 1.61799 0.22142 -0.001894 0.001013 -0.001216
9.76701 4.02161 0.25033 0.002103 -0.004206 -0.005211
2.83807 1.61787 0.23254 0.002080 -0.004573 -0.000358
15.31295 8.82420 0.23949 0.000387 -0.000219 -0.005612
13.92476 6.42390 0.24301 0.001510 -0.000408 -0.005902
12.54098 8.82341 0.24798 0.003110 -0.002902 -0.007050
5.61028 6.42190 0.26034 0.000376 -0.001066 -0.006336
8.38235 1.62278 0.25663 0.000642 -0.001797 0.000414
6.99592 4.02178 0.27906 0.000018 -0.002415 -0.006207
5.61103 1.62285 0.26570 0.000331 -0.001506 0.004087
4.22627 4.02010 0.26012 0.000448 -0.005434 0.001966
12.54022 7.23254 2.54368 0.001835 0.000437 0.009813
11.15481 4.83065 2.52769 -0.003317 -0.001433 0.004821
9.76907 7.22579 2.54831 0.007014 -0.002740 -0.010439
2.84059 4.83020 2.53367 0.001681 -0.001829 0.005055
5.61694 0.02689 2.54906 0.004739 -0.000921 0.002181
4.23520 2.42830 2.55688 0.001968 -0.001047 0.000684
2.84460 0.02244 2.55240 0.003522 0.002836 0.004293
1.46170 2.42313 2.52373 -0.001300 0.003821 0.007698
8.38098 4.82518 2.57131 0.015037 0.005850 -0.014575
6.99952 7.22187 2.55260 -0.000483 0.006620 -0.027839
5.61606 4.82343 2.57591 -0.003053 0.007799 -0.013028
4.22530 7.22882 2.53789 0.003294 -0.000789 0.003589
9.76858 2.42805 2.53165 0.009156 -0.000826 0.000809
8.38180 0.03104 2.54096 0.000597 -0.005099 0.014273
6.99919 2.43383 2.58366 -0.000253 -0.009299 -0.003980
0.07150 0.02702 2.53276 -0.002584 0.009861 0.001307
5.63671 3.24759 4.87652 0.005693 0.002808 -0.002012
4.22201 5.63591 4.79874 0.003042 0.001541 -0.013962
2.85076 3.23142 4.79084 -0.005926 0.002357 -0.015370
12.54462 5.63299 4.78618 0.004092 -0.004079 -0.011095
6.99835 0.83303 4.81812 0.008873 -0.000504 -0.007069
11.15475 8.04425 4.80490 0.006099 0.001069 -0.017975
4.23057 0.84478 4.80483 0.002810 -0.000865 -0.003701
13.93286 8.04144 4.79617 0.002370 0.002564 -0.013992
9.77808 5.63750 4.80167 0.023878 -0.006447 -0.033903
8.37843 3.23987 4.84443 -0.000336 0.000961 -0.001949
7.00297 5.62403 4.83852 -0.003241 0.011847 -0.030877
11.16592 3.22930 4.76607 0.011376 0.000077 -0.004091
8.38322 8.02895 4.81562 0.007773 0.034146 -0.045804
1.46311 0.83853 4.79691 0.002761 -0.000393 -0.004785
5.61920 8.04346 4.79081 -0.001851 0.018576 -0.024722
9.77456 0.84465 4.78755 0.001674 -0.007429 -0.004051
7.00887 4.04429 7.23624 -0.019377 -0.056911 -0.182907
5.61025 1.62498 7.12931 -0.011945 -0.004078 -0.001862
4.20146 4.04912 7.10335 -0.017688 -0.001422 -0.014040
8.40153 1.62396 7.11058 0.013706 -0.006047 0.006432
5.58486 6.49197 7.07377 0.010016 0.019148 0.006685
15.31568 8.85613 7.09601 -0.005250 0.005907 0.003813
13.92586 6.45355 7.09632 0.003095 0.004561 0.000792
12.55241 8.84892 7.11042 0.009956 0.004388 0.009742
2.84640 1.65272 7.10976 0.005086 0.002124 0.005506
12.55138 4.04762 7.08617 0.002264 0.000160 0.004306
11.16753 1.64604 7.09350 0.000296 0.004376 0.004249
9.82225 4.02999 7.06029 0.032432 0.005179 0.000775
9.78856 8.87218 7.11175 0.014248 0.027719 -0.000424
8.43151 6.52339 7.08504 0.051494 0.040525 -0.020161
6.99408 8.87754 7.10933 0.005316 0.017907 -0.003890
11.18335 6.45435 7.09032 0.014974 0.003487 -0.002776
7.16642 4.89140 9.24932 -0.037386 0.403047 0.566013
6.77418 3.77542 11.23264 0.503631 -1.066869 -0.105892
7.87064 2.61680 10.68247 -0.773739 0.129056 0.251336
5.96040 5.11949 10.04142 -0.177412 0.100950 -0.155703
8.26305 5.85838 9.47204 -0.155437 -0.036559 -0.217170
7.71668 3.49708 11.08424 0.415833 0.361436 0.183542
-----------------------------------------------------------------------------------
total drift: -0.000014 0.000088 -0.001085
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -440.9257901834 eV
energy without entropy= -440.9340463620 energy(sigma->0) = -440.92854224
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
3 0.376 0.214 7.202 7.792
4 0.374 0.213 7.205 7.792
5 0.374 0.212 7.205 7.791
6 0.373 0.211 7.207 7.792
7 0.375 0.213 7.203 7.791
8 0.375 0.211 7.207 7.793
9 0.374 0.213 7.203 7.790
10 0.375 0.214 7.202 7.791
11 0.376 0.214 7.200 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.377 0.215 7.200 7.792
15 0.376 0.214 7.201 7.791
16 0.375 0.214 7.203 7.792
17 0.366 0.274 7.196 7.835
18 0.365 0.273 7.198 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.273 7.196 7.835
21 0.366 0.273 7.197 7.836
22 0.364 0.270 7.202 7.836
23 0.365 0.272 7.195 7.832
24 0.365 0.273 7.192 7.830
25 0.365 0.273 7.197 7.836
26 0.363 0.271 7.205 7.839
27 0.365 0.272 7.199 7.835
28 0.365 0.273 7.198 7.835
29 0.364 0.271 7.204 7.838
30 0.365 0.273 7.197 7.835
31 0.365 0.272 7.197 7.834
32 0.365 0.272 7.195 7.833
33 0.366 0.272 7.197 7.835
34 0.366 0.273 7.200 7.838
35 0.366 0.273 7.198 7.836
36 0.365 0.273 7.198 7.836
37 0.365 0.273 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.836
40 0.365 0.272 7.199 7.835
41 0.366 0.275 7.199 7.840
42 0.366 0.272 7.202 7.840
43 0.364 0.270 7.206 7.840
44 0.366 0.274 7.198 7.839
45 0.367 0.276 7.190 7.833
46 0.365 0.273 7.198 7.836
47 0.365 0.273 7.199 7.837
48 0.365 0.272 7.199 7.836
49 0.381 0.285 7.203 7.869
50 0.374 0.214 7.211 7.799
51 0.372 0.212 7.216 7.799
52 0.374 0.215 7.212 7.802
53 0.370 0.214 7.226 7.810
54 0.378 0.219 7.199 7.796
55 0.377 0.217 7.201 7.795
56 0.378 0.218 7.199 7.795
57 0.377 0.216 7.202 7.794
58 0.378 0.219 7.199 7.796
59 0.378 0.218 7.200 7.795
60 0.373 0.213 7.222 7.807
61 0.377 0.218 7.203 7.798
62 0.357 0.222 7.213 7.792
63 0.375 0.214 7.208 7.797
64 0.376 0.215 7.206 7.798
65 1.148 1.872 0.485 3.506
66 0.145 0.005 0.000 0.150
67 0.151 0.005 0.000 0.156
68 1.295 2.837 0.019 4.151
69 1.299 2.812 0.018 4.129
70 1.250 2.926 0.013 4.189
--------------------------------------------------
tot 28.97 26.12 461.44 516.53
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): 4679.988
User time (sec): 3776.219
System time (sec): 903.769
Elapsed time (sec): 4685.000
Maximum memory used (kb): 217268.
Average memory used (kb): N/A
Minor page faults: 214477
Major page faults: 0
Voluntary context switches: 3149