vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.06.23 13:00:19
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.672 0.669 0.008- 10 2.77 11 2.77 2 2.77 5 2.77 3 2.77 7 2.77 18 2.79 19 2.80
17 2.80
2 0.421 0.919 0.008- 8 2.77 4 2.77 15 2.77 1 2.77 3 2.77 11 2.77 19 2.80 23 2.80
21 2.80
3 0.421 0.669 0.009- 12 2.77 14 2.77 7 2.77 4 2.77 2 2.77 1 2.77 19 2.79 26 2.79
25 2.81
4 0.172 0.920 0.008- 8 2.76 6 2.76 2 2.77 9 2.77 3 2.77 12 2.78 32 2.80 23 2.81
26 2.81
5 0.922 0.419 0.008- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 24 2.80 20 2.80
18 2.80
6 0.922 0.169 0.008- 4 2.76 8 2.76 9 2.77 5 2.77 13 2.78 7 2.78 24 2.80 32 2.80
29 2.81
7 0.671 0.419 0.009- 13 2.77 14 2.77 3 2.77 5 2.77 1 2.77 6 2.78 18 2.79 29 2.79
25 2.82
8 0.172 0.169 0.008- 4 2.76 6 2.76 2 2.77 5 2.77 15 2.77 16 2.78 24 2.79 23 2.81
22 2.82
9 0.922 0.919 0.008- 6 2.77 11 2.77 13 2.77 4 2.77 10 2.77 12 2.77 28 2.80 32 2.80
30 2.81
10 0.921 0.669 0.008- 1 2.77 11 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.79 28 2.80
17 2.81
11 0.672 0.919 0.009- 10 2.77 13 2.77 1 2.77 9 2.77 15 2.77 2 2.77 17 2.79 30 2.80
21 2.80
12 0.172 0.669 0.009- 3 2.77 14 2.77 9 2.77 10 2.77 16 2.77 4 2.78 28 2.79 26 2.80
27 2.81
13 0.671 0.169 0.009- 7 2.77 14 2.77 11 2.77 9 2.77 15 2.77 6 2.78 29 2.78 30 2.79
31 2.82
14 0.422 0.419 0.009- 15 2.77 16 2.77 13 2.77 7 2.77 3 2.77 12 2.77 25 2.80 27 2.80
31 2.80
15 0.421 0.169 0.009- 16 2.77 14 2.77 13 2.77 2 2.77 11 2.77 8 2.77 21 2.79 22 2.79
31 2.82
16 0.172 0.419 0.009- 15 2.77 14 2.77 5 2.77 12 2.77 8 2.78 10 2.78 20 2.79 22 2.79
27 2.82
17 0.754 0.753 0.088- 36 2.76 40 2.77 21 2.77 38 2.77 30 2.77 28 2.77 19 2.77 18 2.77
20 2.77 11 2.79 1 2.80 10 2.81
18 0.754 0.503 0.087- 44 2.76 19 2.77 36 2.77 41 2.77 29 2.77 17 2.77 25 2.77 20 2.78
24 2.78 1 2.79 7 2.79 5 2.80
19 0.505 0.753 0.087- 41 2.76 18 2.77 23 2.77 38 2.77 26 2.77 17 2.77 25 2.77 45 2.77
21 2.78 3 2.79 2 2.80 1 2.80
20 0.005 0.503 0.087- 36 2.76 35 2.76 28 2.77 34 2.77 17 2.77 18 2.78 24 2.78 22 2.78
27 2.78 16 2.79 10 2.79 5 2.80
21 0.505 0.003 0.088- 38 2.76 30 2.77 17 2.77 39 2.77 22 2.77 23 2.77 31 2.78 19 2.78
37 2.78 15 2.79 11 2.80 2 2.80
22 0.255 0.253 0.088- 39 2.75 35 2.75 31 2.76 27 2.76 21 2.77 24 2.78 20 2.78 23 2.78
15 2.79 16 2.79 8 2.82 33 2.83
23 0.255 0.002 0.088- 45 2.76 46 2.77 19 2.77 39 2.77 24 2.77 32 2.77 21 2.77 26 2.78
22 2.78 2 2.80 4 2.81 8 2.81
24 0.005 0.252 0.087- 44 2.76 32 2.77 46 2.77 23 2.77 35 2.77 22 2.78 20 2.78 29 2.78
18 2.78 8 2.79 5 2.80 6 2.80
25 0.504 0.503 0.088- 41 2.75 31 2.76 27 2.76 26 2.77 29 2.77 18 2.77 19 2.77 42 2.78
43 2.78 14 2.80 3 2.81 7 2.82
26 0.255 0.752 0.088- 47 2.76 27 2.76 45 2.77 25 2.77 19 2.77 28 2.77 23 2.78 32 2.78
3 2.79 12 2.80 43 2.80 4 2.81
27 0.255 0.503 0.088- 34 2.75 31 2.76 25 2.76 22 2.76 26 2.76 20 2.78 43 2.78 28 2.78
33 2.79 14 2.80 12 2.81 16 2.82
28 0.004 0.753 0.087- 34 2.76 20 2.77 47 2.77 17 2.77 26 2.77 40 2.77 32 2.77 30 2.77
27 2.78 12 2.79 9 2.80 10 2.80
29 0.754 0.253 0.087- 44 2.75 48 2.76 30 2.77 25 2.77 31 2.77 18 2.77 32 2.77 24 2.78
13 2.78 7 2.79 6 2.81 42 2.81
30 0.754 0.003 0.088- 40 2.76 48 2.76 21 2.77 29 2.77 17 2.77 31 2.77 28 2.77 32 2.78
37 2.78 13 2.79 11 2.80 9 2.81
31 0.504 0.254 0.089- 37 2.75 25 2.76 27 2.76 22 2.76 42 2.77 29 2.77 30 2.77 21 2.78
33 2.79 14 2.80 15 2.82 13 2.82
32 0.005 0.003 0.087- 47 2.76 24 2.77 23 2.77 48 2.77 28 2.77 29 2.77 46 2.77 30 2.78
26 2.78 4 2.80 9 2.80 6 2.80
33 0.339 0.339 0.168- 43 2.73 42 2.74 51 2.77 50 2.77 37 2.77 34 2.78 39 2.79 35 2.79
31 2.79 27 2.79 22 2.83 49 2.88
34 0.087 0.587 0.165- 27 2.75 28 2.76 36 2.77 35 2.77 20 2.77 40 2.77 33 2.78 47 2.78
43 2.78 53 2.79 51 2.80 55 2.81
35 0.088 0.337 0.165- 22 2.75 39 2.76 20 2.76 34 2.77 46 2.77 24 2.77 44 2.77 36 2.77
33 2.79 51 2.80 57 2.80 58 2.80
36 0.838 0.587 0.165- 17 2.76 20 2.76 34 2.77 41 2.77 18 2.77 44 2.77 35 2.77 40 2.78
38 2.79 58 2.79 64 2.80 55 2.81
37 0.587 0.087 0.166- 31 2.75 38 2.77 39 2.77 40 2.77 33 2.77 42 2.77 48 2.77 21 2.78
30 2.78 56 2.79 52 2.80 50 2.81
38 0.587 0.838 0.165- 21 2.76 37 2.77 39 2.77 17 2.77 19 2.77 45 2.77 41 2.77 40 2.78
64 2.78 36 2.79 61 2.81 56 2.81
39 0.337 0.088 0.165- 22 2.75 35 2.76 37 2.77 23 2.77 46 2.77 21 2.77 38 2.77 45 2.79
33 2.79 61 2.79 57 2.81 50 2.81
40 0.837 0.837 0.165- 30 2.76 17 2.77 37 2.77 34 2.77 28 2.77 47 2.77 48 2.77 38 2.78
36 2.78 55 2.79 54 2.80 56 2.81
41 0.588 0.587 0.165- 25 2.75 19 2.76 36 2.77 18 2.77 38 2.77 43 2.77 45 2.77 42 2.78
60 2.78 44 2.78 62 2.80 64 2.81
42 0.587 0.337 0.167- 33 2.74 43 2.75 60 2.76 31 2.77 37 2.77 48 2.77 25 2.78 41 2.78
52 2.79 44 2.79 29 2.81 49 2.89
43 0.339 0.585 0.167- 33 2.73 42 2.75 41 2.77 27 2.78 25 2.78 45 2.78 34 2.78 53 2.78
47 2.79 62 2.79 26 2.80 49 2.89
44 0.839 0.336 0.164- 29 2.75 24 2.76 18 2.76 46 2.76 48 2.76 36 2.77 35 2.77 60 2.77
41 2.78 42 2.79 59 2.82 58 2.82
45 0.337 0.837 0.165- 62 2.74 23 2.76 47 2.76 26 2.77 46 2.77 38 2.77 41 2.77 19 2.77
43 2.78 39 2.79 63 2.82 61 2.82
46 0.088 0.087 0.165- 44 2.76 23 2.77 39 2.77 47 2.77 24 2.77 35 2.77 45 2.77 32 2.77
48 2.78 63 2.79 59 2.80 57 2.81
47 0.087 0.837 0.165- 32 2.76 26 2.76 45 2.76 28 2.77 53 2.77 46 2.77 40 2.77 48 2.77
34 2.78 43 2.79 54 2.82 63 2.82
48 0.837 0.088 0.165- 29 2.76 44 2.76 30 2.76 32 2.77 42 2.77 40 2.77 37 2.77 47 2.77
46 2.78 54 2.80 52 2.81 59 2.81
49 0.422 0.421 0.250- 65 2.22 52 2.79 50 2.80 60 2.81 51 2.82 53 2.83 62 2.84 33 2.88
43 2.89 42 2.89
50 0.420 0.170 0.245- 61 2.73 56 2.76 57 2.76 33 2.77 52 2.79 51 2.80 49 2.80 37 2.81
39 2.81
51 0.168 0.422 0.244- 58 2.75 57 2.76 55 2.76 33 2.77 53 2.79 50 2.80 34 2.80 35 2.80
49 2.82
52 0.673 0.169 0.245- 54 2.74 56 2.76 59 2.76 42 2.79 50 2.79 49 2.79 60 2.80 37 2.80
48 2.81
53 0.166 0.675 0.244- 54 2.74 55 2.75 63 2.77 47 2.77 43 2.78 34 2.79 51 2.79 49 2.83
62 2.83
54 0.920 0.922 0.244- 53 2.74 52 2.74 56 2.77 63 2.77 55 2.77 59 2.77 48 2.80 40 2.80
47 2.82
55 0.920 0.672 0.244- 64 2.75 53 2.75 51 2.76 56 2.77 58 2.77 54 2.77 40 2.79 34 2.81
36 2.81
56 0.670 0.921 0.245- 52 2.76 64 2.76 50 2.76 61 2.76 54 2.77 55 2.77 37 2.79 40 2.81
38 2.81
57 0.170 0.172 0.244- 51 2.76 61 2.76 63 2.76 50 2.76 58 2.76 59 2.77 35 2.80 46 2.81
39 2.81
58 0.921 0.421 0.244- 60 2.73 51 2.75 57 2.76 55 2.77 64 2.77 59 2.77 36 2.79 35 2.80
44 2.82
59 0.921 0.171 0.244- 60 2.74 63 2.74 52 2.76 57 2.77 54 2.77 58 2.77 46 2.80 48 2.81
44 2.82
60 0.675 0.420 0.243- 58 2.73 59 2.74 42 2.76 44 2.77 64 2.78 41 2.78 52 2.80 49 2.81
62 2.85
61 0.420 0.924 0.244- 62 2.72 50 2.73 57 2.76 56 2.76 64 2.79 63 2.79 39 2.79 38 2.81
45 2.82
62 0.420 0.678 0.244- 61 2.72 45 2.74 64 2.76 63 2.76 43 2.79 41 2.80 53 2.83 49 2.84
60 2.85
63 0.168 0.924 0.245- 59 2.74 62 2.76 57 2.76 54 2.77 53 2.77 61 2.79 46 2.79 47 2.82
45 2.82
64 0.671 0.672 0.244- 55 2.75 62 2.76 56 2.76 58 2.77 60 2.78 38 2.78 61 2.79 36 2.80
41 2.81
65 0.409 0.495 0.322- 69 1.46 68 1.49 70 2.03 49 2.22
66 0.395 0.413 0.382- 70 1.10
67 0.575 0.280 0.370- 70 0.98
68 0.283 0.522 0.348- 65 1.49
69 0.456 0.597 0.329- 65 1.46
70 0.507 0.376 0.378- 67 0.98 66 1.10 65 2.03
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)
0.671610660 0.669342800 0.008444010
0.421474160 0.919276320 0.008405900
0.421406270 0.669165920 0.008763000
0.171542830 0.919502150 0.008285360
0.921791950 0.418962900 0.008035600
0.922263780 0.168781340 0.007851990
0.671488780 0.419108680 0.008572750
0.171642280 0.168658310 0.008090920
0.921539610 0.919367560 0.008272800
0.921357770 0.669368350 0.008315130
0.671635770 0.919263830 0.008556400
0.171569340 0.669180810 0.008697930
0.671497110 0.169261960 0.008873770
0.421528030 0.419122830 0.009192340
0.421499170 0.169268950 0.008964040
0.171701460 0.418982740 0.008748100
0.754287580 0.753267370 0.087552520
0.754256370 0.503157650 0.087073500
0.504582100 0.752639940 0.087450700
0.004535020 0.503225740 0.087172530
0.504839640 0.003009470 0.087590300
0.255258610 0.253266940 0.087836040
0.255060300 0.002389450 0.087656930
0.005362280 0.252487520 0.087023520
0.504427350 0.502538330 0.088249240
0.254942470 0.752060390 0.087675060
0.255245300 0.502590430 0.088375920
0.004447720 0.752984040 0.087266150
0.754497020 0.252942060 0.087285770
0.754183350 0.003285760 0.087595600
0.504299280 0.253612170 0.088710920
0.004801910 0.002903330 0.087279920
0.338985090 0.338510740 0.167735040
0.087035090 0.587119850 0.165032510
0.088494150 0.336695780 0.164798910
0.837775820 0.586544250 0.164735650
0.587331100 0.086882790 0.165797680
0.586633920 0.837803730 0.165183550
0.337091260 0.088102360 0.165148760
0.837415480 0.837382870 0.165118250
0.587896720 0.587083120 0.165041180
0.586517050 0.337344080 0.166693240
0.338693520 0.585194500 0.166658450
0.838578990 0.336156880 0.164226290
0.337121370 0.836688200 0.165278760
0.087761710 0.087173250 0.165173510
0.087477040 0.837452150 0.164873080
0.837182720 0.087741060 0.164981580
0.422124050 0.421310240 0.250223870
0.420366510 0.169714630 0.245145740
0.168219300 0.421842310 0.244381420
0.672694930 0.168830370 0.244861160
0.166358440 0.674832050 0.243608340
0.919632840 0.921751900 0.244343450
0.919634320 0.671802440 0.244179730
0.670359880 0.921484880 0.244688320
0.170029180 0.171984790 0.244489010
0.920853450 0.421377780 0.243858620
0.920932320 0.171051950 0.244300260
0.675420320 0.419966180 0.243060390
0.419957940 0.923558280 0.244479220
0.420018920 0.678045670 0.243599330
0.168322330 0.923635370 0.244621050
0.671439780 0.672221280 0.243881100
0.409308830 0.495478260 0.322120630
0.394944860 0.412878480 0.381968420
0.575123530 0.279672840 0.369576270
0.283234130 0.521599220 0.348464640
0.455672880 0.596611030 0.329298450
0.507029960 0.376167400 0.378127500
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)
0.67161066 0.66934280 0.00844401
0.42147416 0.91927632 0.00840590
0.42140627 0.66916592 0.00876300
0.17154283 0.91950215 0.00828536
0.92179195 0.41896290 0.00803560
0.92226378 0.16878134 0.00785199
0.67148878 0.41910868 0.00857275
0.17164228 0.16865831 0.00809092
0.92153961 0.91936756 0.00827280
0.92135777 0.66936835 0.00831513
0.67163577 0.91926383 0.00855640
0.17156934 0.66918081 0.00869793
0.67149711 0.16926196 0.00887377
0.42152803 0.41912283 0.00919234
0.42149917 0.16926895 0.00896404
0.17170146 0.41898274 0.00874810
0.75428758 0.75326737 0.08755252
0.75425637 0.50315765 0.08707350
0.50458210 0.75263994 0.08745070
0.00453502 0.50322574 0.08717253
0.50483964 0.00300947 0.08759030
0.25525861 0.25326694 0.08783604
0.25506030 0.00238945 0.08765693
0.00536228 0.25248752 0.08702352
0.50442735 0.50253833 0.08824924
0.25494247 0.75206039 0.08767506
0.25524530 0.50259043 0.08837592
0.00444772 0.75298404 0.08726615
0.75449702 0.25294206 0.08728577
0.75418335 0.00328576 0.08759560
0.50429928 0.25361217 0.08871092
0.00480191 0.00290333 0.08727992
0.33898509 0.33851074 0.16773504
0.08703509 0.58711985 0.16503251
0.08849415 0.33669578 0.16479891
0.83777582 0.58654425 0.16473565
0.58733110 0.08688279 0.16579768
0.58663392 0.83780373 0.16518355
0.33709126 0.08810236 0.16514876
0.83741548 0.83738287 0.16511825
0.58789672 0.58708312 0.16504118
0.58651705 0.33734408 0.16669324
0.33869352 0.58519450 0.16665845
0.83857899 0.33615688 0.16422629
0.33712137 0.83668820 0.16527876
0.08776171 0.08717325 0.16517351
0.08747704 0.83745215 0.16487308
0.83718272 0.08774106 0.16498158
0.42212405 0.42131024 0.25022387
0.42036651 0.16971463 0.24514574
0.16821930 0.42184231 0.24438142
0.67269493 0.16883037 0.24486116
0.16635844 0.67483205 0.24360834
0.91963284 0.92175190 0.24434345
0.91963432 0.67180244 0.24417973
0.67035988 0.92148488 0.24468832
0.17002918 0.17198479 0.24448901
0.92085345 0.42137778 0.24385862
0.92093232 0.17105195 0.24430026
0.67542032 0.41996618 0.24306039
0.41995794 0.92355828 0.24447922
0.42001892 0.67804567 0.24359933
0.16832233 0.92363537 0.24462105
0.67143978 0.67222128 0.24388110
0.40930883 0.49547826 0.32212063
0.39494486 0.41287848 0.38196842
0.57512353 0.27967284 0.36957627
0.28323413 0.52159922 0.34846464
0.45567288 0.59661103 0.32929845
0.50702996 0.37616740 0.37812750
position of ions in cartesian coordinates (Angst):
11.15654611 6.42671879 0.24531887
9.76880180 8.82646440 0.24421169
8.38157503 6.42502047 0.25458630
6.99909052 8.82863272 0.24070971
12.54231252 4.02268724 0.23345358
11.16067510 1.62056006 0.22811926
9.76803492 4.02408695 0.24905908
2.83792908 1.61937878 0.23506076
15.31348222 8.82734045 0.24034481
13.92560848 6.42696411 0.24157460
12.54224882 8.82634448 0.24858408
5.61174102 6.42516344 0.25269586
8.38311490 1.62517475 0.25780444
6.99682402 4.02422281 0.26705967
5.61145198 1.62524187 0.26042700
4.22624574 4.02287774 0.25415342
12.53840821 7.23252354 2.54361206
11.15159187 4.83108614 2.52969537
9.76647089 7.22649925 2.54065394
2.83988519 4.83173991 2.53257243
5.61378844 0.02889553 2.54470966
4.23399837 2.43175157 2.55184900
2.84107332 0.02294239 2.54664542
1.45910257 2.42426794 2.52824333
8.37832984 4.82513972 2.56385346
6.99552907 7.22093468 2.54717214
5.61596269 4.82563996 2.56753382
4.22343954 7.22980314 2.53529232
9.76720274 2.42863222 2.53586233
8.37976832 0.03154834 2.54486364
6.99700064 2.43506630 2.57726637
0.06933275 0.02787643 2.53569237
5.63480991 3.25022295 4.87310782
4.21961772 5.63725220 4.79459280
2.84758127 3.23279655 4.78780616
12.53981281 5.63172556 4.78596830
6.99331026 0.83420821 4.81682284
11.14827212 8.04420242 4.79898088
4.22568730 0.84591795 4.79797015
13.92632868 8.04016152 4.79708376
9.77241591 5.63689954 4.79484469
8.37270419 3.23902123 4.84284102
6.99905598 5.61876588 4.84183029
11.16070802 3.22762228 4.77117017
8.37576805 8.03349162 4.80174696
1.45624553 0.83699707 4.79868919
5.61222174 8.04082672 4.78996098
9.76814746 0.84244892 4.79311316
7.01555783 4.04522531 7.26960746
5.60136490 1.62952108 7.12207553
4.20349127 4.05033400 7.09987019
8.39400251 1.62103082 7.11380779
5.58529566 6.47942402 7.07741035
15.30555953 8.85023377 7.09876707
13.91999402 6.45033511 7.09401061
12.54041543 8.84766997 7.10878637
2.83848497 1.65131810 7.10299594
12.54529422 4.04587380 7.08468159
11.15850034 1.64236140 7.09751229
9.81637701 4.03232027 7.06149108
9.77572845 8.86757780 7.10271151
8.41541806 6.51027971 7.07714859
6.98629745 8.86831798 7.10683202
11.17060829 6.45435662 7.08533468
7.28462338 4.75735220 9.35838190
6.66748390 3.96426747 11.09710467
7.92668785 2.68528876 10.73708280
6.03164623 5.00815353 10.12373899
8.35928116 5.72838210 9.56691490
7.70665399 3.61178472 10.98551667
--------------------------------------------------------------------------------------------------------
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 4848 (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) : 0.4188038E+04 (-0.2504330E+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 = 356616.60158074
-Hartree energ DENC = -406649.38165042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.83797852
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00205550
eigenvalues EBANDS = 2490.04081483
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4188.03822291 eV
energy without entropy = 4188.04027841 energy(sigma->0) = 4188.03890807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.4283453E+04 (-0.3881430E+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 = 356616.60158074
-Hartree energ DENC = -406649.38165042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.83797852
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00084749
eigenvalues EBANDS = -1793.41344274
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41482666 eV
energy without entropy = -95.41397916 energy(sigma->0) = -95.41454416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10088
total energy-change (2. order) :-0.3182278E+03 (-0.2966085E+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 = 356616.60158074
-Hartree energ DENC = -406649.38165042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.83797852
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00570723
eigenvalues EBANDS = -2111.64775172
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64258091 eV
energy without entropy = -413.64828814 energy(sigma->0) = -413.64448332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10736
total energy-change (2. order) :-0.8659035E+01 (-0.8533454E+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 = 356616.60158074
-Hartree energ DENC = -406649.38165042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.83797852
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00672955
eigenvalues EBANDS = -2120.30780863
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.30161550 eV
energy without entropy = -422.30834505 energy(sigma->0) = -422.30385868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.3003607E+00 (-0.2989373E+00)
number of electron 666.0000010 magnetization 66.9988129
augmentation part 187.8112320 magnetization 51.7808914
Broyden mixing:
rms(total) = 0.98891E+01 rms(broyden)= 0.98888E+01
rms(prec ) = 0.99558E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406649.38165042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.83797852
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00676074
eigenvalues EBANDS = -2120.60820055
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.60197623 eV
energy without entropy = -422.60873697 energy(sigma->0) = -422.60422981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9463
total energy-change (2. order) : 0.4624554E+02 (-0.9395091E+01)
number of electron 666.0000010 magnetization 63.8665863
augmentation part 197.8584401 magnetization 46.3527211
Broyden mixing:
rms(total) = 0.66624E+01 rms(broyden)= 0.66622E+01
rms(prec ) = 0.68473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0371
1.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -405876.44621131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.51240522
PAW double counting = 51679.42313832 -49968.72272318
entropy T*S EENTRO = 0.00704280
eigenvalues EBANDS = -2757.01066886
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.35644108 eV
energy without entropy = -376.36348388 energy(sigma->0) = -376.35878868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9666
total energy-change (2. order) :-0.9810829E+02 (-0.1337607E+02)
number of electron 666.0000010 magnetization 60.7910970
augmentation part 193.9336733 magnetization 50.1863210
Broyden mixing:
rms(total) = 0.87945E+01 rms(broyden)= 0.87942E+01
rms(prec ) = 0.97614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8974
1.4381 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406717.18447275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.52443366
PAW double counting = 56605.12733643 -54939.34550891
entropy T*S EENTRO = -0.01506765
eigenvalues EBANDS = -1959.45202352
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.46472678 eV
energy without entropy = -474.44965914 energy(sigma->0) = -474.45970424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9574
total energy-change (2. order) : 0.1093799E+03 (-0.5603746E+01)
number of electron 666.0000010 magnetization 58.1706651
augmentation part 201.1538212 magnetization 43.4749469
Broyden mixing:
rms(total) = 0.22878E+01 rms(broyden)= 0.22874E+01
rms(prec ) = 0.23873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
2.0300 0.6366 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406080.26351975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.80046213
PAW double counting = 59947.97104365 -58318.19087995
entropy T*S EENTRO = -0.00603591
eigenvalues EBANDS = -2457.27646523
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.08481912 eV
energy without entropy = -365.07878321 energy(sigma->0) = -365.08280715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9785
total energy-change (2. order) :-0.1563160E+02 (-0.1840254E+01)
number of electron 666.0000010 magnetization 57.2792683
augmentation part 200.3372754 magnetization 42.6897249
Broyden mixing:
rms(total) = 0.42876E+01 rms(broyden)= 0.42875E+01
rms(prec ) = 0.54264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
2.1050 0.6937 0.3288 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406180.94922681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.93297307
PAW double counting = 61056.33841043 -59431.48299028
entropy T*S EENTRO = -0.00160095
eigenvalues EBANDS = -2366.43456386
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.71642246 eV
energy without entropy = -380.71482151 energy(sigma->0) = -380.71588881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9971
total energy-change (2. order) : 0.3776096E+01 (-0.7750108E+00)
number of electron 666.0000010 magnetization 55.9254823
augmentation part 200.1890808 magnetization 40.6412315
Broyden mixing:
rms(total) = 0.37594E+01 rms(broyden)= 0.37591E+01
rms(prec ) = 0.50104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7761
2.2060 0.8192 0.4339 0.3165 0.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406187.27347466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.39857957
PAW double counting = 61291.91452507 -59667.98494396
entropy T*S EENTRO = -0.01595199
eigenvalues EBANDS = -2356.85963619
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.94032621 eV
energy without entropy = -376.92437422 energy(sigma->0) = -376.93500888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9796
total energy-change (2. order) : 0.1177814E+02 (-0.3043774E+00)
number of electron 666.0000010 magnetization 54.5071531
augmentation part 200.2159886 magnetization 38.1985877
Broyden mixing:
rms(total) = 0.12340E+01 rms(broyden)= 0.12338E+01
rms(prec ) = 0.13241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7421
2.1533 0.7978 0.7978 0.3033 0.3033 0.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406236.47590629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.35990537
PAW double counting = 61636.36650964 -60014.19531807
entropy T*S EENTRO = 0.00130091
eigenvalues EBANDS = -2293.09925433
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.16218683 eV
energy without entropy = -365.16348774 energy(sigma->0) = -365.16262047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9944
total energy-change (2. order) :-0.3338754E+01 (-0.1859740E+00)
number of electron 666.0000010 magnetization 52.8860756
augmentation part 200.1433745 magnetization 37.4637334
Broyden mixing:
rms(total) = 0.12873E+01 rms(broyden)= 0.12872E+01
rms(prec ) = 0.13597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
2.0732 0.9532 0.9532 0.3736 0.2819 0.2819 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406241.50462233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.11072206
PAW double counting = 61563.57412406 -59940.21347388
entropy T*S EENTRO = -0.00924221
eigenvalues EBANDS = -2290.33902446
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.50094081 eV
energy without entropy = -368.49169860 energy(sigma->0) = -368.49786007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9946
total energy-change (2. order) :-0.1348120E+01 (-0.8548930E-01)
number of electron 666.0000010 magnetization 51.2742600
augmentation part 199.9752193 magnetization 35.7303648
Broyden mixing:
rms(total) = 0.95887E+00 rms(broyden)= 0.95885E+00
rms(prec ) = 0.99408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
2.0702 1.0371 1.0371 0.5709 0.3298 0.3298 0.2268 0.0983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406255.23238381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.33309632
PAW double counting = 61443.48715750 -59818.93203097
entropy T*S EENTRO = -0.00625067
eigenvalues EBANDS = -2278.37922552
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.84906120 eV
energy without entropy = -369.84281053 energy(sigma->0) = -369.84697764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9870
total energy-change (2. order) :-0.2050064E+01 (-0.4285798E-01)
number of electron 666.0000010 magnetization 48.5626434
augmentation part 199.8718285 magnetization 33.2439676
Broyden mixing:
rms(total) = 0.83197E+00 rms(broyden)= 0.83196E+00
rms(prec ) = 0.86019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
2.0932 1.1092 1.1092 0.7461 0.3641 0.3641 0.3042 0.0983 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406279.92055578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.79232954
PAW double counting = 61460.42927916 -59836.15229463
entropy T*S EENTRO = -0.00917721
eigenvalues EBANDS = -2253.91928195
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.89912493 eV
energy without entropy = -371.88994771 energy(sigma->0) = -371.89606586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10412
total energy-change (2. order) :-0.3408442E+01 (-0.5545727E-01)
number of electron 666.0000010 magnetization 44.0638727
augmentation part 199.7104835 magnetization 29.0569103
Broyden mixing:
rms(total) = 0.71585E+00 rms(broyden)= 0.71583E+00
rms(prec ) = 0.73532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
2.1233 1.6354 1.2381 0.8035 0.5743 0.0983 0.3363 0.3363 0.2735 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406322.30190899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.39836340
PAW double counting = 61490.73425496 -59867.09171013
entropy T*S EENTRO = -0.01096596
eigenvalues EBANDS = -2211.91617605
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.30756682 eV
energy without entropy = -375.29660086 energy(sigma->0) = -375.30391150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11766
total energy-change (2. order) :-0.5151821E+01 (-0.1623097E+00)
number of electron 666.0000010 magnetization 39.0148904
augmentation part 199.5457540 magnetization 25.4091641
Broyden mixing:
rms(total) = 0.67084E+00 rms(broyden)= 0.67082E+00
rms(prec ) = 0.70093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8236
2.4022 2.4022 1.1445 0.8095 0.6699 0.4323 0.0983 0.3214 0.3214 0.2511
0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406369.09695421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.22515051
PAW double counting = 61439.64724943 -59816.27651838
entropy T*S EENTRO = -0.01137591
eigenvalues EBANDS = -2166.82751477
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.45938739 eV
energy without entropy = -380.44801148 energy(sigma->0) = -380.45559542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12026
total energy-change (2. order) :-0.4901193E+01 (-0.1930341E+00)
number of electron 666.0000010 magnetization 35.1209950
augmentation part 199.4821377 magnetization 23.3163819
Broyden mixing:
rms(total) = 0.61741E+00 rms(broyden)= 0.61740E+00
rms(prec ) = 0.64408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
3.2596 2.4263 1.0143 1.0143 0.6114 0.6114 0.0983 0.3261 0.3261 0.3059
0.2408 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406395.19910776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.24605001
PAW double counting = 61230.97881543 -59606.68053963
entropy T*S EENTRO = -0.01240644
eigenvalues EBANDS = -2143.57396824
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.36058068 eV
energy without entropy = -385.34817424 energy(sigma->0) = -385.35644520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11606
total energy-change (2. order) :-0.3143904E+01 (-0.1212023E+00)
number of electron 666.0000010 magnetization 30.3135771
augmentation part 199.4653370 magnetization 19.7587218
Broyden mixing:
rms(total) = 0.57871E+00 rms(broyden)= 0.57870E+00
rms(prec ) = 0.60065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
4.4238 2.3533 1.0984 1.0984 0.6579 0.6579 0.3429 0.3429 0.3423 0.0983
0.2553 0.2117 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406403.22554955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.25719845
PAW double counting = 61089.54587395 -59464.55271505
entropy T*S EENTRO = -0.01053819
eigenvalues EBANDS = -2137.39932988
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.50448431 eV
energy without entropy = -388.49394613 energy(sigma->0) = -388.50097159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11975
total energy-change (2. order) :-0.3897830E+01 (-0.1488432E+00)
number of electron 666.0000010 magnetization 26.0808761
augmentation part 199.4100886 magnetization 17.0297590
Broyden mixing:
rms(total) = 0.46442E+00 rms(broyden)= 0.46442E+00
rms(prec ) = 0.47356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0431
6.0446 2.2825 1.1982 1.1982 0.7664 0.6491 0.6491 0.0983 0.4138 0.3209
0.3209 0.2583 0.2078 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406404.88885833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.36059181
PAW double counting = 60997.53178481 -59372.17987046
entropy T*S EENTRO = -0.01108256
eigenvalues EBANDS = -2137.09545502
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.40231382 eV
energy without entropy = -392.39123125 energy(sigma->0) = -392.39861963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11890
total energy-change (2. order) :-0.3400283E+01 (-0.1224527E+00)
number of electron 666.0000010 magnetization 20.8395008
augmentation part 199.3736592 magnetization 13.5698989
Broyden mixing:
rms(total) = 0.51132E+00 rms(broyden)= 0.51131E+00
rms(prec ) = 0.52481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
7.7975 2.2694 1.3782 1.3782 0.7826 0.7826 0.7327 0.4203 0.0983 0.3137
0.3137 0.3206 0.2509 0.2082 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406391.75586547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.61216628
PAW double counting = 60993.64150222 -59368.55630222
entropy T*S EENTRO = -0.02561563
eigenvalues EBANDS = -2150.59905771
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.80259659 eV
energy without entropy = -395.77698096 energy(sigma->0) = -395.79405805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12136
total energy-change (2. order) :-0.2638505E+01 (-0.1231589E+00)
number of electron 666.0000010 magnetization 18.4712415
augmentation part 199.3590895 magnetization 14.0037449
Broyden mixing:
rms(total) = 0.59487E+00 rms(broyden)= 0.59486E+00
rms(prec ) = 0.60411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
8.0139 2.2793 1.4040 1.4040 0.7979 0.7979 0.7208 0.4238 0.3219 0.3113
0.3113 0.0983 0.2494 0.2085 0.1929 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406363.78502408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.26845327
PAW double counting = 60970.59287763 -59345.70631822
entropy T*S EENTRO = -0.02333302
eigenvalues EBANDS = -2178.66833321
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.44110169 eV
energy without entropy = -398.41776868 energy(sigma->0) = -398.43332402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) :-0.7935119E+00 (-0.1709928E-01)
number of electron 666.0000010 magnetization 17.8890894
augmentation part 199.3592503 magnetization 14.5187580
Broyden mixing:
rms(total) = 0.57933E+00 rms(broyden)= 0.57933E+00
rms(prec ) = 0.58614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
8.0869 2.2789 1.4046 1.4046 0.7954 0.7954 0.7222 0.4222 0.3174 0.3113
0.3113 0.0983 0.2495 0.2083 0.1927 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406349.65972229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.48074231
PAW double counting = 60934.74793133 -59309.73080413
entropy T*S EENTRO = -0.01310937
eigenvalues EBANDS = -2192.94022734
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.23461355 eV
energy without entropy = -399.22150418 energy(sigma->0) = -399.23024376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) :-0.1599657E+00 (-0.3441487E-02)
number of electron 666.0000010 magnetization 16.2344865
augmentation part 199.3646714 magnetization 13.0990999
Broyden mixing:
rms(total) = 0.57583E+00 rms(broyden)= 0.57583E+00
rms(prec ) = 0.58294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
8.4594 2.2679 1.3986 1.3986 0.7666 0.7666 0.7383 0.5367 0.5367 0.4170
0.0983 0.3153 0.3153 0.3162 0.2505 0.2085 0.1939 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406347.29123286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.32661630
PAW double counting = 60927.39035870 -59302.35629111
entropy T*S EENTRO = -0.00945232
eigenvalues EBANDS = -2195.33515393
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.39457928 eV
energy without entropy = -399.38512696 energy(sigma->0) = -399.39142851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10882
total energy-change (2. order) :-0.3502525E+00 (-0.5315872E-02)
number of electron 666.0000010 magnetization 11.3106573
augmentation part 199.3588587 magnetization 8.8324284
Broyden mixing:
rms(total) = 0.57353E+00 rms(broyden)= 0.57353E+00
rms(prec ) = 0.58162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
10.1519 2.2252 1.3913 1.3913 1.2704 1.2704 0.7428 0.7428 0.7499 0.4231
0.0983 0.3531 0.3218 0.3218 0.2608 0.2538 0.2077 0.1926 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406341.37253053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.98611995
PAW double counting = 60914.92747066 -59289.90586170
entropy T*S EENTRO = 0.00035983
eigenvalues EBANDS = -2201.26096591
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.74483177 eV
energy without entropy = -399.74519159 energy(sigma->0) = -399.74495171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12862
total energy-change (2. order) :-0.8222269E+00 (-0.2294536E-01)
number of electron 666.0000010 magnetization 7.0476014
augmentation part 199.3890755 magnetization 5.5856961
Broyden mixing:
rms(total) = 0.42260E+00 rms(broyden)= 0.42259E+00
rms(prec ) = 0.42927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
13.5509 2.1015 1.6156 1.6156 1.4635 1.4635 0.7651 0.7651 0.6404 0.5167
0.0983 0.4004 0.3316 0.3316 0.3325 0.2669 0.2495 0.2079 0.1926 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406320.21881626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.08692663
PAW double counting = 60893.02502481 -59268.14877739
entropy T*S EENTRO = 0.01269541
eigenvalues EBANDS = -2222.20468778
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.56705865 eV
energy without entropy = -400.57975405 energy(sigma->0) = -400.57129045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12054
total energy-change (2. order) :-0.4442685E+00 (-0.1080162E-01)
number of electron 666.0000010 magnetization 5.7112227
augmentation part 199.4082017 magnetization 4.9738277
Broyden mixing:
rms(total) = 0.29262E+00 rms(broyden)= 0.29262E+00
rms(prec ) = 0.30193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
15.6122 1.9598 1.6387 1.6387 1.5884 1.5884 0.7934 0.7934 0.6811 0.6811
0.4593 0.0983 0.3943 0.3193 0.3193 0.3255 0.2560 0.2484 0.2078 0.1926
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406292.21749036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.44558060
PAW double counting = 60921.36828714 -59296.86825788
entropy T*S EENTRO = 0.00939291
eigenvalues EBANDS = -2249.62941550
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.01132716 eV
energy without entropy = -401.02072007 energy(sigma->0) = -401.01445813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10789
total energy-change (2. order) :-0.3981151E+00 (-0.4332677E-02)
number of electron 666.0000010 magnetization 4.9147055
augmentation part 199.4225460 magnetization 4.2962194
Broyden mixing:
rms(total) = 0.26943E+00 rms(broyden)= 0.26942E+00
rms(prec ) = 0.28873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
17.9728 1.9103 1.9103 1.6458 1.6458 1.7222 0.8730 0.8730 0.7034 0.7034
0.5315 0.0983 0.4041 0.3491 0.3214 0.3214 0.2624 0.2540 0.2077 0.1926
0.2299 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406266.09198114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.90349708
PAW double counting = 60992.98480302 -59368.91698770
entropy T*S EENTRO = 0.00599419
eigenvalues EBANDS = -2275.17534361
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.40944222 eV
energy without entropy = -401.41543641 energy(sigma->0) = -401.41144028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10724
total energy-change (2. order) :-0.1703577E+00 (-0.4087478E-02)
number of electron 666.0000010 magnetization 3.9591618
augmentation part 199.4530220 magnetization 3.4551715
Broyden mixing:
rms(total) = 0.22089E+00 rms(broyden)= 0.22089E+00
rms(prec ) = 0.23873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6228
20.8607 2.2010 2.2010 1.7714 1.7714 1.5035 0.9430 0.9430 0.6760 0.6760
0.6704 0.0983 0.4144 0.3906 0.3223 0.3223 0.3092 0.2590 0.2487 0.2078
0.1926 0.1640 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406240.14100012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.57983242
PAW double counting = 61034.40363915 -59410.58816118
entropy T*S EENTRO = 0.01087568
eigenvalues EBANDS = -2300.72556180
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.57979991 eV
energy without entropy = -401.59067559 energy(sigma->0) = -401.58342514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.1589965E+00 (-0.3438465E-02)
number of electron 666.0000010 magnetization 2.7942278
augmentation part 199.5085478 magnetization 2.3636977
Broyden mixing:
rms(total) = 0.12115E+00 rms(broyden)= 0.12114E+00
rms(prec ) = 0.12667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6619
22.4476 2.3818 2.3818 1.7721 1.7721 1.4605 1.0183 1.0183 0.7078 0.7078
0.6387 0.5207 0.4222 0.0983 0.3540 0.3237 0.3237 0.2962 0.2573 0.2487
0.2078 0.1926 0.1639 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406205.55452335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.20288267
PAW double counting = 61078.20192183 -59454.71342272
entropy T*S EENTRO = 0.00958994
eigenvalues EBANDS = -2334.76582073
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.73879642 eV
energy without entropy = -401.74838636 energy(sigma->0) = -401.74199307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) :-0.1613477E+00 (-0.1512779E-02)
number of electron 666.0000010 magnetization 1.8849666
augmentation part 199.5287969 magnetization 1.6517304
Broyden mixing:
rms(total) = 0.10077E+00 rms(broyden)= 0.10077E+00
rms(prec ) = 0.10914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6495
23.1325 2.4548 2.4548 1.7306 1.7306 1.4835 1.0756 1.0756 0.7573 0.7573
0.6414 0.5679 0.4358 0.0983 0.3598 0.3218 0.3218 0.3261 0.2705 0.2555
0.2494 0.2078 0.1926 0.1639 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406181.54083407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.89646411
PAW double counting = 61093.59196972 -59470.28954638
entropy T*S EENTRO = 0.00844035
eigenvalues EBANDS = -2358.44721376
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90014409 eV
energy without entropy = -401.90858444 energy(sigma->0) = -401.90295754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10144
total energy-change (2. order) :-0.3863634E-01 (-0.7915217E-03)
number of electron 666.0000010 magnetization 1.4370177
augmentation part 199.5424762 magnetization 1.3706454
Broyden mixing:
rms(total) = 0.90362E-01 rms(broyden)= 0.90360E-01
rms(prec ) = 0.97916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6210
23.4265 2.4915 2.4915 1.6824 1.6824 1.5264 1.1442 1.1442 0.7987 0.7987
0.6615 0.5474 0.4999 0.0983 0.3744 0.3744 0.3203 0.3203 0.2961 0.2570
0.2506 0.2078 0.2243 0.1926 0.1640 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406165.40988869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.76648470
PAW double counting = 61091.37237139 -59468.13182154
entropy T*S EENTRO = 0.00947261
eigenvalues EBANDS = -2374.42597485
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.93878043 eV
energy without entropy = -401.94825304 energy(sigma->0) = -401.94193797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.5607300E-01 (-0.4771370E-03)
number of electron 666.0000010 magnetization 1.0624782
augmentation part 199.5484579 magnetization 1.0651011
Broyden mixing:
rms(total) = 0.84685E-01 rms(broyden)= 0.84684E-01
rms(prec ) = 0.92004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
23.6554 2.5221 2.5221 1.6241 1.6241 1.5768 1.2469 1.2469 0.8352 0.8352
0.6809 0.5648 0.5648 0.4048 0.4048 0.0983 0.3234 0.3234 0.3257 0.2844
0.2573 0.2485 0.2078 0.1926 0.1846 0.1639 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406154.46752106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.66957667
PAW double counting = 61085.39933902 -59462.16228961
entropy T*S EENTRO = 0.00848852
eigenvalues EBANDS = -2385.32302292
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.99485343 eV
energy without entropy = -402.00334195 energy(sigma->0) = -401.99768294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10678
total energy-change (2. order) :-0.6958981E-01 (-0.4626079E-03)
number of electron 666.0000010 magnetization 0.6979369
augmentation part 199.5496201 magnetization 0.7484136
Broyden mixing:
rms(total) = 0.62802E-01 rms(broyden)= 0.62801E-01
rms(prec ) = 0.66626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6008
24.0659 2.6347 2.6347 1.7716 1.6037 1.6037 1.2398 1.2398 0.9493 0.9493
0.7480 0.7480 0.6221 0.5152 0.4187 0.0983 0.3609 0.3228 0.3228 0.3021
0.2625 0.2539 0.2486 0.2078 0.1926 0.1640 0.1739 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406142.72669575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.57048263
PAW double counting = 61072.56771290 -59449.27832205
entropy T*S EENTRO = 0.00927695
eigenvalues EBANDS = -2397.08747387
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.06444324 eV
energy without entropy = -402.07372019 energy(sigma->0) = -402.06753556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.6952867E-01 (-0.6882980E-03)
number of electron 666.0000010 magnetization 0.4801400
augmentation part 199.5491531 magnetization 0.5653313
Broyden mixing:
rms(total) = 0.51239E-01 rms(broyden)= 0.51238E-01
rms(prec ) = 0.52698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
24.1833 2.6382 2.6382 2.2103 1.6218 1.6218 1.4585 1.0710 1.0710 0.8344
0.7870 0.7870 0.5817 0.5817 0.4256 0.0983 0.3895 0.3477 0.3226 0.3226
0.3018 0.2573 0.2552 0.2468 0.2078 0.1926 0.1733 0.1640 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406126.45693127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.46816567
PAW double counting = 61062.18325058 -59438.82386801
entropy T*S EENTRO = 0.00904345
eigenvalues EBANDS = -2413.39420827
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.13397191 eV
energy without entropy = -402.14301536 energy(sigma->0) = -402.13698639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10797
total energy-change (2. order) :-0.1523383E-01 (-0.3115981E-03)
number of electron 666.0000010 magnetization 0.3557995
augmentation part 199.5499700 magnetization 0.4558240
Broyden mixing:
rms(total) = 0.42927E-01 rms(broyden)= 0.42927E-01
rms(prec ) = 0.43739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5905
24.2396 2.9304 2.6902 2.6902 1.6382 1.6382 1.4312 1.1918 1.1918 0.8523
0.8523 0.6979 0.6979 0.6609 0.5194 0.4118 0.0983 0.3656 0.3222 0.3222
0.3196 0.2920 0.2587 0.2514 0.2464 0.2078 0.1926 0.1734 0.1640 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406116.19572255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.43164760
PAW double counting = 61058.36476554 -59434.96685239
entropy T*S EENTRO = 0.00945415
eigenvalues EBANDS = -2423.67307404
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14920574 eV
energy without entropy = -402.15865989 energy(sigma->0) = -402.15235712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11430
total energy-change (2. order) :-0.1777420E-01 (-0.4497360E-03)
number of electron 666.0000010 magnetization 0.2500512
augmentation part 199.5516719 magnetization 0.3321395
Broyden mixing:
rms(total) = 0.44501E-01 rms(broyden)= 0.44501E-01
rms(prec ) = 0.47081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5813
24.2804 3.7631 2.6326 2.6326 1.6301 1.6301 1.4405 1.2536 1.2536 0.8870
0.8870 0.7362 0.7362 0.6235 0.5475 0.0983 0.4133 0.3764 0.3461 0.3223
0.3223 0.2977 0.2078 0.2634 0.2557 0.2475 0.2380 0.1926 0.1640 0.1734
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406104.70183696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.40216321
PAW double counting = 61053.63968880 -59430.16901314
entropy T*S EENTRO = 0.00906247
eigenvalues EBANDS = -2435.22762027
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.16697994 eV
energy without entropy = -402.17604241 energy(sigma->0) = -402.17000076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.6614382E-02 (-0.3857185E-03)
number of electron 666.0000010 magnetization 0.1728947
augmentation part 199.5517464 magnetization 0.2377092
Broyden mixing:
rms(total) = 0.36914E-01 rms(broyden)= 0.36913E-01
rms(prec ) = 0.39503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5879
24.3284 4.9014 2.5687 2.5687 1.6098 1.6098 1.5344 1.3009 1.3009 0.9316
0.9316 0.7808 0.7808 0.6079 0.6079 0.4784 0.4098 0.0983 0.3653 0.3227
0.3227 0.3154 0.2948 0.2582 0.2513 0.2467 0.2078 0.1926 0.1640 0.1675
0.1732 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406095.62993464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.38599025
PAW double counting = 61050.73959597 -59427.21031719
entropy T*S EENTRO = 0.00965951
eigenvalues EBANDS = -2444.34916416
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.17359432 eV
energy without entropy = -402.18325383 energy(sigma->0) = -402.17681416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11461
total energy-change (2. order) :-0.5441452E-01 (-0.3822859E-03)
number of electron 666.0000010 magnetization 0.0971964
augmentation part 199.5488600 magnetization 0.1443775
Broyden mixing:
rms(total) = 0.24833E-01 rms(broyden)= 0.24832E-01
rms(prec ) = 0.26082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6060
24.3987 6.0776 2.5975 2.5975 1.8297 1.6033 1.6033 1.2753 1.2753 0.9898
0.9898 0.8198 0.8198 0.6765 0.5821 0.5525 0.0983 0.3977 0.3977 0.3506
0.3230 0.3230 0.3051 0.2837 0.2580 0.2515 0.2458 0.2078 0.1926 0.1640
0.1734 0.1674 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406088.39820458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.32376584
PAW double counting = 61052.30160467 -59428.73700155
entropy T*S EENTRO = 0.00925507
eigenvalues EBANDS = -2451.60800424
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.22800884 eV
energy without entropy = -402.23726391 energy(sigma->0) = -402.23109386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11472
total energy-change (2. order) :-0.1538901E+00 (-0.3716385E-03)
number of electron 666.0000010 magnetization 0.0849919
augmentation part 199.5457177 magnetization 0.1188468
Broyden mixing:
rms(total) = 0.17847E-01 rms(broyden)= 0.17846E-01
rms(prec ) = 0.18665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
24.4504 7.5082 2.7322 2.7322 2.0939 1.6090 1.6090 1.3127 1.3127 1.0514
1.0514 0.8222 0.8222 0.7156 0.6155 0.6155 0.4711 0.4204 0.0983 0.3637
0.3225 0.3225 0.3319 0.3025 0.2759 0.2584 0.2507 0.2459 0.2078 0.1926
0.1640 0.1734 0.1674 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406083.96170063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.16727997
PAW double counting = 61057.62625106 -59434.05541201
entropy T*S EENTRO = 0.00923314
eigenvalues EBANDS = -2456.04812639
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.38189890 eV
energy without entropy = -402.39113204 energy(sigma->0) = -402.38497662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11238
total energy-change (2. order) :-0.1425810E+00 (-0.2146384E-03)
number of electron 666.0000010 magnetization 0.0700785
augmentation part 199.5445484 magnetization 0.0856031
Broyden mixing:
rms(total) = 0.12860E-01 rms(broyden)= 0.12860E-01
rms(prec ) = 0.13626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6809
24.5203 9.3743 2.8076 2.8076 2.2880 1.6122 1.6122 1.3847 1.3847 1.1086
1.1086 0.8313 0.8313 0.6847 0.6847 0.6551 0.5070 0.0983 0.4211 0.3924
0.3635 0.3225 0.3225 0.3174 0.2950 0.2677 0.2579 0.2507 0.2454 0.2078
0.1926 0.1640 0.1734 0.1674 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406082.42285257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.03061144
PAW double counting = 61062.46912008 -59438.91047493
entropy T*S EENTRO = 0.00911885
eigenvalues EBANDS = -2457.58057871
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.52447990 eV
energy without entropy = -402.53359875 energy(sigma->0) = -402.52751951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.8612650E-01 (-0.1539364E-03)
number of electron 666.0000010 magnetization 0.0520296
augmentation part 199.5449715 magnetization 0.0521283
Broyden mixing:
rms(total) = 0.83605E-02 rms(broyden)= 0.83601E-02
rms(prec ) = 0.91621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
24.5650 10.4576 2.8189 2.8189 2.4303 1.6148 1.6148 1.4150 1.4150 1.1364
1.1364 0.8344 0.8344 0.7446 0.7446 0.6096 0.5998 0.4838 0.0983 0.4116
0.3679 0.3579 0.3225 0.3225 0.3074 0.2966 0.2627 0.2582 0.2507 0.2454
0.2078 0.1926 0.1640 0.1734 0.1674 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406081.70935583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.95345968
PAW double counting = 61062.68668812 -59439.12840619
entropy T*S EENTRO = 0.00919172
eigenvalues EBANDS = -2458.30275982
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.61060639 eV
energy without entropy = -402.61979811 energy(sigma->0) = -402.61367030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.1496076E-01 (-0.3441992E-04)
number of electron 666.0000010 magnetization 0.0225061
augmentation part 199.5455004 magnetization 0.0198855
Broyden mixing:
rms(total) = 0.61715E-02 rms(broyden)= 0.61712E-02
rms(prec ) = 0.67811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6829
24.6054 11.0438 2.8514 2.8514 2.4655 1.6176 1.6176 1.4303 1.4303 1.1380
1.1380 0.9751 0.8329 0.8329 0.7355 0.6409 0.6409 0.4973 0.0983 0.4089
0.4089 0.3660 0.3226 0.3226 0.3221 0.3058 0.2820 0.2078 0.2593 0.2455
0.2548 0.2505 0.1926 0.1640 0.1734 0.1674 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406081.78711461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.93975767
PAW double counting = 61063.52164292 -59439.97699855
entropy T*S EENTRO = 0.00913598
eigenvalues EBANDS = -2458.21256652
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.62556716 eV
energy without entropy = -402.63470314 energy(sigma->0) = -402.62861249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) :-0.6303122E-02 (-0.1888858E-04)
number of electron 666.0000010 magnetization 0.0144760
augmentation part 199.5455037 magnetization 0.0144504
Broyden mixing:
rms(total) = 0.33294E-02 rms(broyden)= 0.33291E-02
rms(prec ) = 0.37567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6823
24.6363 11.4531 2.9338 2.9338 2.4861 1.6161 1.6161 1.6009 1.6009 1.2265
1.0885 1.0885 0.8287 0.8287 0.7025 0.7025 0.6422 0.5773 0.5066 0.0983
0.4123 0.3796 0.3598 0.3226 0.3226 0.3171 0.2970 0.2078 0.2717 0.2586
0.2448 0.2503 0.2503 0.1926 0.1640 0.1734 0.1674 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406082.18151142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.93369290
PAW double counting = 61063.69483032 -59440.16307639
entropy T*S EENTRO = 0.00913731
eigenvalues EBANDS = -2457.80551895
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63187028 eV
energy without entropy = -402.64100759 energy(sigma->0) = -402.63491605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9007
total energy-change (2. order) :-0.2036056E-02 (-0.8347263E-05)
number of electron 666.0000010 magnetization 0.0215185
augmentation part 199.5453032 magnetization 0.0213033
Broyden mixing:
rms(total) = 0.21993E-02 rms(broyden)= 0.21990E-02
rms(prec ) = 0.25443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6727
24.6563 11.6625 3.0061 3.0061 2.5700 1.6139 1.6139 1.7366 1.7366 1.2035
1.1089 1.1089 0.8299 0.8299 0.7622 0.7622 0.6314 0.6314 0.5190 0.0983
0.4164 0.4164 0.3584 0.3584 0.3225 0.3225 0.3096 0.2978 0.2078 0.2698
0.2581 0.2510 0.2464 0.2437 0.1926 0.1640 0.1734 0.1674 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406083.04187292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.93432999
PAW double counting = 61063.46735466 -59439.94332684
entropy T*S EENTRO = 0.00913634
eigenvalues EBANDS = -2456.94010351
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63390634 eV
energy without entropy = -402.64304267 energy(sigma->0) = -402.63695178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8276
total energy-change (2. order) :-0.7728012E-03 (-0.4216974E-05)
number of electron 666.0000010 magnetization 0.0146919
augmentation part 199.5447529 magnetization 0.0116777
Broyden mixing:
rms(total) = 0.15574E-02 rms(broyden)= 0.15569E-02
rms(prec ) = 0.18206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
24.7019 11.7207 2.9740 2.9740 2.7597 2.0621 1.6150 1.6150 1.6030 1.1448
1.1448 1.0527 1.0527 0.8264 0.8264 0.7942 0.6541 0.6541 0.5858 0.4933
0.0983 0.4151 0.3835 0.3712 0.3226 0.3226 0.3303 0.3109 0.2945 0.2078
0.1926 0.2673 0.2585 0.2507 0.2463 0.2435 0.1640 0.1734 0.1674 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406084.22052906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.93807947
PAW double counting = 61063.28792130 -59439.77001629
entropy T*S EENTRO = 0.00910821
eigenvalues EBANDS = -2455.75981870
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63467914 eV
energy without entropy = -402.64378734 energy(sigma->0) = -402.63771521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7071
total energy-change (2. order) :-0.1940991E-03 (-0.1807843E-05)
number of electron 666.0000010 magnetization 0.0044829
augmentation part 199.5445386 magnetization 0.0023494
Broyden mixing:
rms(total) = 0.13230E-02 rms(broyden)= 0.13226E-02
rms(prec ) = 0.15365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6443
24.7298 11.7435 3.1394 2.8063 2.8063 2.3637 1.6161 1.6161 1.4459 1.2676
1.2676 1.0799 1.0799 0.8235 0.8235 0.7842 0.6643 0.6643 0.6100 0.5009
0.0983 0.4336 0.4060 0.3833 0.3592 0.3226 0.3226 0.3206 0.3052 0.2932
0.2078 0.1926 0.2670 0.2582 0.2508 0.2460 0.2428 0.1640 0.1734 0.1674
0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406085.08828144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.94120966
PAW double counting = 61062.60067220 -59439.08350902
entropy T*S EENTRO = 0.00910142
eigenvalues EBANDS = -2454.89464199
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63487324 eV
energy without entropy = -402.64397465 energy(sigma->0) = -402.63790704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6512
total energy-change (2. order) :-0.2978864E-03 (-0.8441054E-06)
number of electron 666.0000010 magnetization 0.0008698
augmentation part 199.5443601 magnetization 0.0006606
Broyden mixing:
rms(total) = 0.86994E-03 rms(broyden)= 0.86933E-03
rms(prec ) = 0.10326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6298
24.7351 11.7676 3.3636 2.7880 2.7880 2.4546 1.6161 1.6161 1.3846 1.3846
1.3860 1.0771 1.0771 0.8231 0.8231 0.7062 0.7062 0.6912 0.6912 0.5854
0.5032 0.0983 0.4063 0.4003 0.3674 0.3413 0.3225 0.3225 0.3124 0.2970
0.2078 0.1926 0.2784 0.2652 0.2583 0.2508 0.2460 0.2429 0.1640 0.1734
0.1674 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406085.68229592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.94312388
PAW double counting = 61061.86500004 -59438.34653415
entropy T*S EENTRO = 0.00910037
eigenvalues EBANDS = -2454.30414129
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63517112 eV
energy without entropy = -402.64427149 energy(sigma->0) = -402.63820458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5775
total energy-change (2. order) :-0.3877469E-03 (-0.4255521E-06)
number of electron 666.0000010 magnetization 0.0001116
augmentation part 199.5442000 magnetization 0.0005287
Broyden mixing:
rms(total) = 0.65340E-03 rms(broyden)= 0.65262E-03
rms(prec ) = 0.77667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6185
24.7349 11.7856 3.5804 2.8211 2.8211 2.4813 1.6160 1.6160 1.4215 1.4215
1.4282 1.0966 1.0966 0.8304 0.8304 0.8218 0.8218 0.6818 0.6818 0.6092
0.5090 0.0983 0.4421 0.4117 0.3834 0.3646 0.3225 0.3225 0.3336 0.3108
0.2958 0.2078 0.1926 0.2699 0.2609 0.2582 0.2507 0.2460 0.2426 0.1640
0.1734 0.1674 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406086.14606665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.94430434
PAW double counting = 61061.52195360 -59438.00346719
entropy T*S EENTRO = 0.00910228
eigenvalues EBANDS = -2453.84196118
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63555887 eV
energy without entropy = -402.64466114 energy(sigma->0) = -402.63859296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5866
total energy-change (2. order) :-0.4047241E-03 (-0.4201682E-06)
number of electron 666.0000010 magnetization 0.0009184
augmentation part 199.5440421 magnetization 0.0012693
Broyden mixing:
rms(total) = 0.45299E-03 rms(broyden)= 0.45187E-03
rms(prec ) = 0.54140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6172
24.7355 11.7995 4.0046 2.8630 2.8630 2.4694 1.6163 1.6163 1.7353 1.4080
1.4080 1.1048 1.1048 0.9362 0.9362 0.8287 0.8287 0.6903 0.6903 0.6252
0.5807 0.5041 0.0983 0.4082 0.4082 0.3666 0.3616 0.3225 0.3225 0.3219
0.3084 0.2943 0.2078 0.1926 0.2682 0.2590 0.2560 0.2509 0.2459 0.2425
0.1640 0.1734 0.1674 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406086.66519361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.94549420
PAW double counting = 61061.35618609 -59437.83842593
entropy T*S EENTRO = 0.00910018
eigenvalues EBANDS = -2453.32370047
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63596359 eV
energy without entropy = -402.64506378 energy(sigma->0) = -402.63899699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5573
total energy-change (2. order) :-0.2696348E-03 (-0.3849968E-06)
number of electron 666.0000010 magnetization 0.0001359
augmentation part 199.5439554 magnetization 0.0000726
Broyden mixing:
rms(total) = 0.43825E-03 rms(broyden)= 0.43710E-03
rms(prec ) = 0.49268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
24.7061 11.8003 4.3497 2.4491 2.4491 1.7446 1.7446 1.5330 1.5330 1.2385
1.2385 0.8893 0.8519 0.8519 0.7824 0.6106 0.6106 0.4973 0.4825 0.1093
0.4228 0.3852 0.3852 0.1638 0.1739 0.1673 0.1693 0.1924 0.2065 0.3478
0.3287 0.3159 0.3032 0.2946 0.2683 0.2424 0.2610 0.2463 0.2545 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406087.13265346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.94645527
PAW double counting = 61061.43211680 -59437.91562312
entropy T*S EENTRO = 0.00910148
eigenvalues EBANDS = -2452.85620615
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63623323 eV
energy without entropy = -402.64533471 energy(sigma->0) = -402.63926706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4293
total energy-change (2. order) :-0.1225537E-03 (-0.1652696E-06)
number of electron 666.0000010 magnetization 0.0004945
augmentation part 199.5440066 magnetization 0.0004875
Broyden mixing:
rms(total) = 0.26400E-03 rms(broyden)= 0.26212E-03
rms(prec ) = 0.30374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
24.7125 11.8148 4.8656 2.5422 2.5422 1.9276 1.9276 1.5392 1.5392 1.3071
1.3071 0.8886 0.8886 0.8647 0.7336 0.7336 0.5843 0.5843 0.1084 0.4641
0.4569 0.4126 0.3837 0.3758 0.1638 0.1739 0.1673 0.1693 0.3415 0.3276
0.1925 0.2065 0.3084 0.2975 0.2859 0.2671 0.2609 0.2422 0.2462 0.2529
0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406087.33890411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.94677100
PAW double counting = 61061.46163055 -59437.94528303
entropy T*S EENTRO = 0.00909853
eigenvalues EBANDS = -2452.65024467
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63635578 eV
energy without entropy = -402.64545431 energy(sigma->0) = -402.63938863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.1154302E-03 (-0.1520721E-06)
number of electron 666.0000010 magnetization 0.0003668
augmentation part 199.5440012 magnetization 0.0002312
Broyden mixing:
rms(total) = 0.16984E-03 rms(broyden)= 0.16692E-03
rms(prec ) = 0.20066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6450
24.7160 11.8209 5.1916 2.8587 2.5444 2.0109 1.8768 1.5356 1.5356 1.3261
1.3261 0.9364 0.8962 0.8962 0.7748 0.7748 0.5892 0.5892 0.5199 0.5199
0.1085 0.4564 0.3992 0.3845 0.3649 0.1638 0.1738 0.1674 0.1693 0.3409
0.1925 0.2060 0.3225 0.3073 0.2961 0.2799 0.2670 0.2610 0.2423 0.2462
0.2523 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406087.53046931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.94709232
PAW double counting = 61061.56640132 -59438.05030970
entropy T*S EENTRO = 0.00910007
eigenvalues EBANDS = -2452.45886186
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63647121 eV
energy without entropy = -402.64557128 energy(sigma->0) = -402.63950457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3594
total energy-change (2. order) :-0.3513022E-04 (-0.7748980E-07)
number of electron 666.0000010 magnetization -0.0004258
augmentation part 199.5440012 magnetization -0.0005257
Broyden mixing:
rms(total) = 0.12445E-03 rms(broyden)= 0.12044E-03
rms(prec ) = 0.14957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6485
24.7136 11.8249 5.6276 3.2828 2.5009 1.5432 1.5432 1.9667 1.8813 1.4607
1.2689 1.2689 0.8960 0.8960 0.8011 0.8011 0.6760 0.5937 0.5937 0.1082
0.4868 0.4719 0.4197 0.3858 0.3858 0.1639 0.1738 0.1674 0.1693 0.1926
0.2060 0.3557 0.3354 0.3229 0.3069 0.2959 0.2787 0.2666 0.2611 0.2422
0.2462 0.2524 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406087.62602668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.94721642
PAW double counting = 61061.58229447 -59438.06592225
entropy T*S EENTRO = 0.00909923
eigenvalues EBANDS = -2452.36374348
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63650634 eV
energy without entropy = -402.64560557 energy(sigma->0) = -402.63953942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3733
total energy-change (2. order) :-0.2786753E-04 (-0.8368703E-07)
number of electron 666.0000010 magnetization -0.0001054
augmentation part 199.5439966 magnetization -0.0000043
Broyden mixing:
rms(total) = 0.87843E-04 rms(broyden)= 0.82060E-04
rms(prec ) = 0.10092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
24.7204 11.8313 5.9967 3.4628 2.5162 2.0479 1.8474 1.8474 1.5381 1.5381
1.2970 1.2970 0.9031 0.9031 0.8864 0.7523 0.7523 0.6328 0.5794 0.5794
0.4856 0.1084 0.4456 0.4073 0.3876 0.3732 0.1638 0.1738 0.1674 0.1693
0.1926 0.2060 0.3488 0.3321 0.3209 0.3070 0.2956 0.2773 0.2422 0.2666
0.2611 0.2462 0.2525 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406087.72554506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.94729862
PAW double counting = 61061.54080666 -59438.02381788
entropy T*S EENTRO = 0.00909984
eigenvalues EBANDS = -2452.26495233
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63653421 eV
energy without entropy = -402.64563405 energy(sigma->0) = -402.63956749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3011
total energy-change (2. order) :-0.1339730E-04 (-0.3363337E-07)
number of electron 666.0000010 magnetization 0.0001195
augmentation part 199.5439817 magnetization 0.0001400
Broyden mixing:
rms(total) = 0.70036E-04 rms(broyden)= 0.62636E-04
rms(prec ) = 0.78937E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6098
20.5498 10.9432 6.1160 3.4497 2.4611 1.4938 1.4938 2.0669 1.8367 1.3560
1.3560 0.8653 0.7839 0.7839 0.6711 0.6343 0.5740 0.5449 0.4836 0.4400
0.1638 0.1673 0.1693 0.1730 0.1933 0.4121 0.3862 0.3862 0.3698 0.3353
0.3204 0.3034 0.2938 0.2804 0.2761 0.2666 0.2544 0.2421 0.2494 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406087.78023721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.94737027
PAW double counting = 61061.52620300 -59438.00895008
entropy T*S EENTRO = 0.00909980
eigenvalues EBANDS = -2452.21060933
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63654761 eV
energy without entropy = -402.64564741 energy(sigma->0) = -402.63958087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2707
total energy-change (2. order) :-0.9983523E-05 (-0.1659008E-07)
number of electron 666.0000010 magnetization 0.0001195
augmentation part 199.5439817 magnetization 0.0001400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 356616.60158074
-Hartree energ DENC = -406087.81105291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.94739692
PAW double counting = 61061.51766261 -59438.00033860
entropy T*S EENTRO = 0.00909999
eigenvalues EBANDS = -2452.17990154
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63655759 eV
energy without entropy = -402.64565758 energy(sigma->0) = -402.63959092
--------------------------------------------------------------------------------------------------------
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 -73.8284 2 -73.8175 3 -73.8136 4 -73.7874 5 -73.8053
6 -73.7752 7 -73.8171 8 -73.7722 9 -73.8161 10 -73.8262
11 -73.8358 12 -73.8115 13 -73.8269 14 -73.8222 15 -73.8340
16 -73.8173 17 -74.3564 18 -74.3422 19 -74.3342 20 -74.3487
21 -74.3394 22 -74.2931 23 -74.3520 24 -74.3606 25 -74.3340
26 -74.2765 27 -74.3223 28 -74.3339 29 -74.2822 30 -74.3417
31 -74.3368 32 -74.3414 33 -74.3322 34 -74.3310 35 -74.3403
36 -74.3478 37 -74.3282 38 -74.3405 39 -74.3339 40 -74.3337
41 -74.3352 42 -74.2943 43 -74.2812 44 -74.3440 45 -74.3724
46 -74.3270 47 -74.3310 48 -74.3286 49 -74.4972 50 -73.8065
51 -73.8090 52 -73.8066 53 -73.8219 54 -73.8613 55 -73.8581
56 -73.8529 57 -73.8377 58 -73.8697 59 -73.8508 60 -73.8257
61 -73.8463 62 -73.9309 63 -73.8071 64 -73.8415 65 -95.7242
66 -39.9296 67 -41.1942 68 -76.3876 69 -76.5869 70 -77.5991
E-fermi : -0.1708 XC(G=0): -5.0661 alpha+bet : -5.3417
Fermi energy: -0.1708454995
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7753 1.00000
2 -21.6354 1.00000
3 -20.8051 1.00000
4 -11.9785 1.00000
5 -10.6045 1.00000
6 -9.7583 1.00000
7 -8.4626 1.00000
8 -8.0983 1.00000
9 -7.9265 1.00000
10 -7.9251 1.00000
11 -7.9235 1.00000
12 -7.9133 1.00000
13 -7.9087 1.00000
14 -7.8159 1.00000
15 -7.4435 1.00000
16 -7.2778 1.00000
17 -7.2381 1.00000
18 -7.0335 1.00000
19 -6.9901 1.00000
20 -6.9826 1.00000
21 -6.9726 1.00000
22 -6.8554 1.00000
23 -6.8489 1.00000
24 -6.8425 1.00000
25 -6.8398 1.00000
26 -6.8376 1.00000
27 -6.8329 1.00000
28 -6.8286 1.00000
29 -6.8262 1.00000
30 -6.7521 1.00000
31 -6.3843 1.00000
32 -6.3801 1.00000
33 -6.3752 1.00000
34 -6.1121 1.00000
35 -6.1054 1.00000
36 -6.0971 1.00000
37 -6.0880 1.00000
38 -6.0863 1.00000
39 -6.0854 1.00000
40 -6.0832 1.00000
41 -6.0800 1.00000
42 -6.0797 1.00000
43 -6.0777 1.00000
44 -6.0719 1.00000
45 -6.0687 1.00000
46 -6.0576 1.00000
47 -6.0547 1.00000
48 -6.0496 1.00000
49 -6.0002 1.00000
50 -5.9925 1.00000
51 -5.9861 1.00000
52 -5.9358 1.00000
53 -5.9140 1.00000
54 -5.9110 1.00000
55 -5.9087 1.00000
56 -5.9035 1.00000
57 -5.8983 1.00000
58 -5.7442 1.00000
59 -5.7377 1.00000
60 -5.7356 1.00000
61 -5.7297 1.00000
62 -5.7213 1.00000
63 -5.7155 1.00000
64 -5.6527 1.00000
65 -5.6048 1.00000
66 -5.5994 1.00000
67 -5.5924 1.00000
68 -5.5877 1.00000
69 -5.5814 1.00000
70 -5.5722 1.00000
71 -5.2831 1.00000
72 -5.2556 1.00000
73 -5.2496 1.00000
74 -5.2465 1.00000
75 -5.2418 1.00000
76 -5.2404 1.00000
77 -5.1749 1.00000
78 -5.1656 1.00000
79 -5.1580 1.00000
80 -5.1163 1.00000
81 -5.0952 1.00000
82 -5.0930 1.00000
83 -5.0878 1.00000
84 -5.0797 1.00000
85 -5.0762 1.00000
86 -5.0591 1.00000
87 -5.0545 1.00000
88 -5.0512 1.00000
89 -5.0458 1.00000
90 -5.0359 1.00000
91 -5.0315 1.00000
92 -4.7194 1.00000
93 -4.6704 1.00000
94 -4.6624 1.00000
95 -4.6500 1.00000
96 -4.6415 1.00000
97 -4.6276 1.00000
98 -4.6191 1.00000
99 -4.6030 1.00000
100 -4.6012 1.00000
101 -4.5892 1.00000
102 -4.5877 1.00000
103 -4.5822 1.00000
104 -4.5804 1.00000
105 -4.5754 1.00000
106 -4.5667 1.00000
107 -4.5657 1.00000
108 -4.5631 1.00000
109 -4.5581 1.00000
110 -4.4710 1.00000
111 -4.4605 1.00000
112 -4.4457 1.00000
113 -4.4427 1.00000
114 -4.4403 1.00000
115 -4.4337 1.00000
116 -4.3525 1.00000
117 -4.2678 1.00000
118 -4.2035 1.00000
119 -4.1838 1.00000
120 -4.1732 1.00000
121 -4.1655 1.00000
122 -4.1587 1.00000
123 -4.1536 1.00000
124 -4.1477 1.00000
125 -4.1371 1.00000
126 -4.1262 1.00000
127 -4.0857 1.00000
128 -4.0732 1.00000
129 -4.0590 1.00000
130 -4.0239 1.00000
131 -4.0143 1.00000
132 -4.0047 1.00000
133 -3.9992 1.00000
134 -3.9903 1.00000
135 -3.9756 1.00000
136 -3.9533 1.00000
137 -3.8946 1.00000
138 -3.8763 1.00000
139 -3.8650 1.00000
140 -3.8571 1.00000
141 -3.8538 1.00000
142 -3.8495 1.00000
143 -3.8280 1.00000
144 -3.8244 1.00000
145 -3.7918 1.00000
146 -3.7251 1.00000
147 -3.7135 1.00000
148 -3.6983 1.00000
149 -3.6452 1.00000
150 -3.6337 1.00000
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154 -3.5505 1.00000
155 -3.5311 1.00000
156 -3.5100 1.00000
157 -3.4927 1.00000
158 -3.4568 1.00000
159 -3.4085 1.00000
160 -3.3784 1.00000
161 -3.3762 1.00000
162 -3.3716 1.00000
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164 -3.3542 1.00000
165 -3.3179 1.00000
166 -3.2979 1.00000
167 -3.2948 1.00000
168 -3.2769 1.00000
169 -3.2628 1.00000
170 -3.2582 1.00000
171 -3.2559 1.00000
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173 -3.2358 1.00000
174 -3.1998 1.00000
175 -3.1911 1.00000
176 -3.1884 1.00000
177 -3.1815 1.00000
178 -3.1782 1.00000
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180 -3.1720 1.00000
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183 -3.1648 1.00000
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185 -3.1571 1.00000
186 -3.1545 1.00000
187 -3.1453 1.00000
188 -3.1358 1.00000
189 -3.1275 1.00000
190 -3.1240 1.00000
191 -3.1186 1.00000
192 -3.1133 1.00000
193 -3.0801 1.00000
194 -3.0428 1.00000
195 -3.0376 1.00000
196 -3.0333 1.00000
197 -3.0302 1.00000
198 -3.0151 1.00000
199 -3.0119 1.00000
200 -2.9879 1.00000
201 -2.9821 1.00000
202 -2.9630 1.00000
203 -2.9567 1.00000
204 -2.9214 1.00000
205 -2.8925 1.00000
206 -2.8787 1.00000
207 -2.8717 1.00000
208 -2.8698 1.00000
209 -2.8475 1.00000
210 -2.8419 1.00000
211 -2.8353 1.00000
212 -2.8309 1.00000
213 -2.7638 1.00000
214 -2.6560 1.00000
215 -2.4792 1.00000
216 -2.4719 1.00000
217 -2.4583 1.00000
218 -2.4524 1.00000
219 -2.4481 1.00000
220 -2.4357 1.00000
221 -2.4203 1.00000
222 -2.4082 1.00000
223 -2.3983 1.00000
224 -2.3979 1.00000
225 -2.3850 1.00000
226 -2.3822 1.00000
227 -2.3531 1.00000
228 -2.3462 1.00000
229 -2.3361 1.00000
230 -2.2948 1.00000
231 -2.2538 1.00000
232 -2.2406 1.00000
233 -2.2182 1.00000
234 -2.2083 1.00000
235 -2.1869 1.00000
236 -2.1801 1.00000
237 -2.1783 1.00000
238 -2.1649 1.00000
239 -2.1213 1.00000
240 -2.1116 1.00000
241 -2.1062 1.00000
242 -2.1007 1.00000
243 -2.0780 1.00000
244 -1.9697 1.00000
245 -1.8738 1.00000
246 -1.8539 1.00000
247 -1.8464 1.00000
248 -1.8314 1.00000
249 -1.7926 1.00000
250 -1.7885 1.00000
251 -1.7856 1.00000
252 -1.7843 1.00000
253 -1.7563 1.00000
254 -1.7284 1.00000
255 -1.7253 1.00000
256 -1.7155 1.00000
257 -1.7103 1.00000
258 -1.7076 1.00000
259 -1.6937 1.00000
260 -1.6881 1.00000
261 -1.6800 1.00000
262 -1.6728 1.00000
263 -1.6717 1.00000
264 -1.6665 1.00000
265 -1.5585 1.00000
266 -1.5509 1.00000
267 -1.5325 1.00000
268 -1.4953 1.00000
269 -1.4894 1.00000
270 -1.4849 1.00000
271 -1.4605 1.00000
272 -1.4549 1.00000
273 -1.4521 1.00000
274 -1.4358 1.00000
275 -1.4196 1.00000
276 -1.4183 1.00000
277 -1.4059 1.00000
278 -1.3931 1.00000
279 -1.3837 1.00000
280 -1.3779 1.00000
281 -1.3634 1.00000
282 -1.3580 1.00000
283 -1.3220 1.00000
284 -1.2671 1.00000
285 -1.2580 1.00000
286 -1.2305 1.00000
287 -1.2248 1.00000
288 -1.2113 1.00000
289 -1.2069 1.00000
290 -1.1600 1.00000
291 -1.1445 1.00000
292 -1.1297 1.00000
293 -1.1099 1.00000
294 -0.9496 1.00000
295 -0.9390 1.00000
296 -0.8979 1.00000
297 -0.7847 1.00000
298 -0.7718 1.00000
299 -0.7104 1.00000
300 -0.7000 1.00000
301 -0.6958 1.00000
302 -0.6956 1.00000
303 -0.6536 1.00000
304 -0.6498 1.00000
305 -0.6071 1.00000
306 -0.5183 1.00000
307 -0.5095 1.00000
308 -0.5037 1.00000
309 -0.4936 1.00000
310 -0.4722 1.00000
311 -0.4207 1.00000
312 -0.4138 1.00000
313 -0.3851 1.00000
314 -0.3246 1.00006
315 -0.3210 1.00009
316 -0.3031 1.00059
317 -0.2992 1.00085
318 -0.2280 1.03431
319 -0.2090 0.97999
320 -0.1704 0.49263
321 -0.1535 0.22471
322 -0.1448 0.11867
323 -0.1370 0.04829
324 -0.1333 0.02383
325 -0.1290 0.00089
326 -0.1258 -0.01144
327 -0.1231 -0.01976
328 -0.1178 -0.03029
329 -0.1142 -0.03399
330 -0.1075 -0.03521
331 -0.0995 -0.03072
332 -0.0674 -0.00638
333 -0.0623 -0.00442
334 -0.0587 -0.00338
335 0.0836 -0.00000
336 0.0882 -0.00000
337 0.0934 -0.00000
338 0.1014 -0.00000
339 0.1061 -0.00000
340 0.1092 -0.00000
341 0.1106 -0.00000
342 0.1215 -0.00000
343 0.1258 -0.00000
344 0.1288 -0.00000
345 0.1323 -0.00000
346 0.1351 -0.00000
347 0.1401 -0.00000
348 0.1759 -0.00000
349 0.2410 -0.00000
350 0.3680 -0.00000
351 0.3712 -0.00000
352 0.4085 -0.00000
353 0.4430 -0.00000
354 0.4437 -0.00000
355 0.4461 -0.00000
356 0.6921 -0.00000
357 0.6979 -0.00000
358 0.7612 -0.00000
359 0.8336 -0.00000
360 1.5535 0.00000
361 1.8870 0.00000
362 1.8900 0.00000
363 1.8940 0.00000
364 1.8966 0.00000
365 1.9038 0.00000
366 1.9167 0.00000
367 2.1472 0.00000
368 2.1615 0.00000
369 2.1844 0.00000
370 2.2090 0.00000
371 2.2184 0.00000
372 2.2385 0.00000
373 2.2406 0.00000
374 2.3123 0.00000
375 2.3940 0.00000
376 2.4032 0.00000
377 2.4102 0.00000
378 2.4281 0.00000
379 2.4289 0.00000
380 2.4531 0.00000
381 2.5482 0.00000
382 2.5634 0.00000
383 2.5765 0.00000
384 2.7870 0.00000
385 2.8965 0.00000
386 2.9129 0.00000
387 2.9988 0.00000
388 3.4952 0.00000
389 3.5084 0.00000
390 3.5384 0.00000
391 3.5450 0.00000
392 3.5817 0.00000
393 3.7188 0.00000
394 3.8926 0.00000
395 4.4682 0.00000
396 4.4813 0.00000
397 4.5196 0.00000
398 4.5454 0.00000
399 4.5912 0.00000
400 4.8897 0.00000
401 5.1846 0.00000
402 5.2926 0.00000
403 5.3347 0.00000
404 5.3550 0.00000
405 5.4052 0.00000
406 5.4438 0.00000
407 5.4599 0.00000
408 5.5184 0.00000
409 5.6949 0.00000
410 5.7450 0.00000
411 5.7827 0.00000
412 5.8477 0.00000
413 5.8572 0.00000
414 5.9229 0.00000
415 5.9367 0.00000
416 5.9812 0.00000
417 6.0372 0.00000
418 6.1414 0.00000
419 6.2092 0.00000
420 6.3157 0.00000
421 6.3752 0.00000
422 6.4309 0.00000
423 6.4392 0.00000
424 6.5129 0.00000
425 6.5548 0.00000
426 6.5971 0.00000
427 6.7431 0.00000
428 6.7839 0.00000
429 6.7907 0.00000
430 6.8109 0.00000
431 6.8288 0.00000
432 6.8586 0.00000
433 6.9789 0.00000
434 7.1586 0.00000
435 7.1803 0.00000
436 7.2579 0.00000
437 7.2859 0.00000
438 7.3119 0.00000
439 7.3789 0.00000
440 7.4014 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.7752 1.00000
2 -21.6353 1.00000
3 -20.8051 1.00000
4 -11.9784 1.00000
5 -10.6042 1.00000
6 -9.5161 1.00000
7 -8.8421 1.00000
8 -8.3002 1.00000
9 -8.2238 1.00000
10 -8.2062 1.00000
11 -7.9574 1.00000
12 -7.5066 1.00000
13 -7.4320 1.00000
14 -7.3338 1.00000
15 -7.3213 1.00000
16 -7.2031 1.00000
17 -7.0541 1.00000
18 -7.0244 1.00000
19 -7.0098 1.00000
20 -7.0008 1.00000
21 -6.9940 1.00000
22 -6.9453 1.00000
23 -6.8179 1.00000
24 -6.8088 1.00000
25 -6.7614 1.00000
26 -6.6621 1.00000
27 -6.6562 1.00000
28 -6.6226 1.00000
29 -6.5919 1.00000
30 -6.5871 1.00000
31 -6.5022 1.00000
32 -6.4939 1.00000
33 -6.4483 1.00000
34 -6.3792 1.00000
35 -6.3751 1.00000
36 -6.3691 1.00000
37 -6.2663 1.00000
38 -6.2592 1.00000
39 -6.2560 1.00000
40 -6.2341 1.00000
41 -6.2249 1.00000
42 -6.1317 1.00000
43 -6.1201 1.00000
44 -6.1076 1.00000
45 -6.0791 1.00000
46 -6.0251 1.00000
47 -6.0148 1.00000
48 -5.9441 1.00000
49 -5.9429 1.00000
50 -5.9297 1.00000
51 -5.9220 1.00000
52 -5.9190 1.00000
53 -5.9116 1.00000
54 -5.8888 1.00000
55 -5.8767 1.00000
56 -5.8641 1.00000
57 -5.8571 1.00000
58 -5.8513 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.66413
E6 (eV) : -19.8752
E8 (eV) : -17.7890
% 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 392027.16868391900.61503************ 43.19251 -203.88510 -75.56237
Hartree402130.82210402073.40342************ 16.75163 -173.75651 -21.44051
E(xc) -2955.10234 -2955.12700 -2973.98519 -0.13119 -0.21206 -0.04597
Local ************************813364.76443 -62.52155 375.43211 87.97105
n-local 336.15101 336.11260 270.56952 2.56762 2.59299 -3.00959
augment 3332.46694 3328.54103 3444.60040 0.23863 0.12309 0.37740
Kinetic 9707.66166 9712.33601 10015.33860 0.53954 -2.57086 11.23045
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59345 -39.62422 -26.49936 -0.00475 -0.00036 -0.00293
-------------------------------------------------------------------------------------
Total -67.45766 -65.07176 -1.45431 0.63242 -2.27669 -0.48246
in kB -34.94692 -33.71088 -0.75342 0.32763 -1.17946 -0.24994
external pressure = -23.14 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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0.187E+01 -.199E+01 0.105E+04 -.185E+01 0.196E+01 -.105E+04 -.251E-01 0.247E-01 -.350E+00 -.656E-03 0.598E-04 0.543E-03
-.298E+00 0.213E+01 0.105E+04 0.267E+00 -.215E+01 -.105E+04 0.258E-01 0.209E-01 -.289E+00 0.685E-03 -.376E-03 0.733E-03
-.240E+00 0.658E+00 0.104E+04 0.218E+00 -.632E+00 -.104E+04 0.228E-01 -.253E-01 -.394E+00 -.282E-03 -.468E-03 0.694E-03
0.238E+01 0.439E+01 0.102E+04 -.239E+01 -.433E+01 -.102E+04 0.538E-02 -.551E-01 -.463E+00 -.404E-03 -.798E-03 0.206E-03
0.527E+00 -.160E+01 0.105E+04 -.525E+00 0.155E+01 -.105E+04 0.143E-02 0.498E-01 -.392E+00 0.192E-03 0.282E-03 0.874E-03
0.157E+02 0.147E+02 -.830E+03 -.152E+02 -.145E+02 0.830E+03 -.442E+00 -.257E+00 -.197E+00 -.307E-03 -.412E-03 -.994E-04
0.164E+02 -.344E+01 -.782E+03 -.164E+02 0.342E+01 0.782E+03 -.972E-02 0.258E-01 0.431E+00 -.475E-03 0.514E-03 -.114E-03
0.690E+01 0.383E+01 -.792E+03 -.680E+01 -.392E+01 0.792E+03 -.901E-01 0.886E-01 0.528E+00 -.672E-03 -.345E-03 -.313E-03
-.463E+01 -.262E+01 -.793E+03 0.463E+01 0.257E+01 0.793E+03 0.798E-03 0.475E-01 0.487E+00 0.251E-03 -.838E-04 -.450E-03
0.530E+00 0.123E+02 -.808E+03 -.545E+00 -.123E+02 0.808E+03 0.205E-01 -.227E-01 0.400E+00 0.303E-03 -.601E-03 0.157E-04
-.875E+01 -.440E+01 -.801E+03 0.874E+01 0.446E+01 0.801E+03 0.186E-01 -.630E-01 0.438E+00 0.477E-03 0.392E-03 -.427E-03
0.345E+01 0.169E+01 -.800E+03 -.345E+01 -.155E+01 0.800E+03 0.145E-01 -.134E+00 0.536E+00 -.317E-03 -.119E-03 -.336E-03
0.442E+01 -.160E+01 -.804E+03 -.440E+01 0.163E+01 0.804E+03 -.160E-01 -.222E-01 0.460E+00 0.166E-03 0.312E-03 0.571E-05
-.183E+02 -.359E+01 -.772E+03 0.183E+02 0.355E+01 0.772E+03 0.703E-01 0.407E-01 0.292E+00 0.532E-03 -.124E-03 0.641E-04
-.820E+01 0.164E+02 -.804E+03 0.789E+01 -.163E+02 0.804E+03 0.322E+00 -.136E+00 0.106E-01 0.559E-03 -.740E-03 0.549E-03
0.625E+01 -.681E+01 -.792E+03 -.625E+01 0.647E+01 0.792E+03 -.628E-02 0.362E+00 0.421E-01 -.299E-03 0.476E-03 0.388E-03
-.129E+02 0.673E+01 -.775E+03 0.129E+02 -.681E+01 0.775E+03 0.493E-01 0.809E-01 0.610E+00 0.457E-03 -.646E-03 0.314E-03
-.413E+01 -.220E+02 -.786E+03 0.402E+01 0.218E+02 0.785E+03 0.120E+00 0.190E+00 0.293E+00 -.263E-03 0.762E-03 0.384E-04
-.565E+00 -.414E+01 -.806E+03 0.576E+00 0.416E+01 0.806E+03 -.496E-02 -.104E-01 0.415E+00 -.346E-03 0.236E-03 0.308E-03
0.819E+01 -.148E+02 -.784E+03 -.812E+01 0.148E+02 0.783E+03 -.582E-01 0.169E-01 0.484E+00 -.387E-03 0.674E-03 0.478E-03
-.397E+01 0.728E+01 -.796E+03 0.396E+01 -.716E+01 0.795E+03 0.212E-01 -.115E+00 0.504E+00 0.363E-03 -.294E-03 0.713E-03
0.349E+02 0.954E+02 -.245E+04 -.352E+02 -.954E+02 0.245E+04 0.317E+00 0.318E-01 -.563E+00 0.348E-03 -.809E-04 -.292E-04
0.314E+02 0.564E+02 -.263E+04 -.317E+02 -.568E+02 0.263E+04 0.261E+00 0.366E+00 0.996E+00 0.114E-03 -.338E-03 -.367E-03
0.810E+02 0.213E+02 -.260E+04 -.816E+02 -.214E+02 0.260E+04 0.472E+00 0.110E+00 0.128E+01 -.393E-03 0.311E-04 -.204E-03
-.250E+02 0.696E+02 -.262E+04 0.252E+02 -.701E+02 0.262E+04 -.179E+00 0.423E+00 0.832E+00 0.819E-03 -.424E-03 -.377E-03
0.719E+02 -.707E+02 -.253E+04 -.725E+02 0.714E+02 0.253E+04 0.556E+00 -.704E+00 0.142E+01 -.180E-03 0.745E-03 -.205E-03
0.118E+02 -.115E+02 -.266E+04 -.119E+02 0.116E+02 0.266E+04 0.681E-01 -.336E-01 0.890E+00 0.298E-03 0.519E-03 -.554E-03
0.322E+02 -.147E+02 -.266E+04 -.322E+02 0.147E+02 0.265E+04 0.592E-01 -.395E-01 0.980E+00 0.228E-03 0.427E-03 -.436E-03
-.405E+01 0.188E+02 -.267E+04 0.408E+01 -.188E+02 0.267E+04 -.123E-01 -.746E-01 0.896E+00 0.638E-03 0.231E-03 -.620E-03
0.194E+02 0.524E+01 -.267E+04 -.194E+02 -.523E+01 0.267E+04 -.252E-01 -.116E-01 0.892E+00 -.869E-03 -.196E-03 -.470E-03
-.115E+02 0.841E+01 -.265E+04 0.115E+02 -.839E+01 0.265E+04 0.591E-03 -.240E-01 0.906E+00 -.330E-03 -.720E-03 -.416E-03
-.261E+02 0.138E+02 -.266E+04 0.261E+02 -.139E+02 0.266E+04 -.128E-02 0.893E-01 0.848E+00 -.767E-04 -.292E-03 -.520E-03
-.908E+02 0.342E+02 -.254E+04 0.917E+02 -.347E+02 0.254E+04 -.869E+00 0.468E+00 0.141E+01 0.360E-03 -.857E-03 -.113E-03
-.152E+02 -.302E+02 -.265E+04 0.153E+02 0.303E+02 0.265E+04 -.808E-01 -.162E+00 0.943E+00 -.271E-03 0.319E-03 -.345E-03
-.486E+02 -.883E+02 -.247E+04 0.492E+02 0.900E+02 0.247E+04 -.546E+00 -.165E+01 0.288E+01 -.279E-03 0.150E-03 -.384E-05
0.683E+01 -.598E+02 -.265E+04 -.698E+01 0.600E+02 0.265E+04 0.160E+00 -.200E+00 0.974E+00 -.661E-03 0.632E-03 -.372E-03
-.568E+02 -.197E+02 -.263E+04 0.570E+02 0.198E+02 0.263E+04 -.210E+00 -.839E-01 0.110E+01 0.226E-03 -.121E-03 -.253E-03
-.456E+01 0.892E+02 -.172E+04 0.506E+01 -.904E+02 0.172E+04 -.950E+00 0.188E+01 0.488E+01 0.513E-04 0.105E-03 0.284E-03
0.644E+02 0.118E+02 -.321E+03 -.671E+02 -.115E+02 0.322E+03 0.447E+01 -.165E+01 -.832E+00 -.938E-05 0.193E-04 0.103E-03
-.288E+02 0.101E+03 -.271E+03 0.302E+02 -.109E+03 0.269E+03 -.213E+01 0.749E+01 0.200E+01 0.234E-04 -.149E-04 0.743E-04
0.310E+03 -.918E+02 -.188E+04 -.351E+03 0.103E+03 0.190E+04 0.414E+02 -.114E+02 -.191E+02 -.216E-04 0.227E-03 0.449E-03
-.238E+03 -.216E+03 -.189E+04 0.274E+03 0.248E+03 0.190E+04 -.368E+02 -.315E+02 -.997E+01 -.296E-04 0.756E-04 0.387E-03
-.999E+02 0.142E+03 -.181E+04 0.120E+03 -.115E+03 0.182E+04 -.210E+02 -.262E+02 -.136E+02 0.599E-04 0.141E-03 0.544E-03
-----------------------------------------------------------------------------------------------
0.151E+02 0.624E+02 0.368E+02 0.227E-12 0.256E-12 0.130E-10 -.151E+02 -.624E+02 -.368E+02 0.953E-04 0.577E-03 0.488E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.15655 6.42672 0.24532 0.000237 -0.002395 -0.007955
9.76880 8.82646 0.24421 -0.002332 0.000152 -0.006262
8.38158 6.42502 0.25459 -0.001346 -0.006119 -0.005085
6.99909 8.82863 0.24071 -0.000214 -0.000581 -0.013030
12.54231 4.02269 0.23345 0.000575 -0.004416 -0.007995
11.16068 1.62056 0.22812 0.001599 -0.001459 -0.008719
9.76803 4.02409 0.24906 -0.001121 -0.003302 -0.004665
2.83793 1.61938 0.23506 -0.000053 -0.000135 -0.007640
15.31348 8.82734 0.24034 0.000404 -0.002711 -0.007615
13.92561 6.42696 0.24157 0.000467 -0.002515 0.000391
12.54225 8.82634 0.24858 -0.000749 -0.004296 -0.004378
5.61174 6.42516 0.25270 -0.003536 -0.003672 0.005165
8.38311 1.62517 0.25780 -0.001137 -0.002380 -0.006203
6.99682 4.02422 0.26706 -0.001630 -0.002473 0.021310
5.61145 1.62524 0.26043 0.001466 0.000081 0.010671
4.22625 4.02288 0.25415 0.002084 -0.002038 0.010305
12.53841 7.23252 2.54361 0.001618 -0.001362 -0.002216
11.15159 4.83109 2.52970 0.004625 -0.001868 -0.009680
9.76647 7.22650 2.54065 0.003899 0.002721 -0.012449
2.83989 4.83174 2.53257 0.001820 -0.000538 -0.000637
5.61379 0.02890 2.54471 0.002824 0.000570 -0.000970
4.23400 2.43175 2.55185 0.005824 0.004528 0.013630
2.84107 0.02294 2.54665 0.003783 0.013085 -0.008474
1.45910 2.42427 2.52824 0.003951 0.003836 -0.003525
8.37833 4.82514 2.56385 0.001678 0.003572 0.009273
6.99553 7.22093 2.54717 0.000968 0.009181 -0.018276
5.61596 4.82564 2.56753 -0.000033 -0.003178 0.027003
4.22344 7.22980 2.53529 0.001525 -0.001299 0.002337
9.76720 2.42863 2.53586 -0.004038 0.002034 -0.008395
8.37977 0.03155 2.54486 0.000847 0.000499 -0.009329
6.99700 2.43507 2.57727 -0.000817 0.002053 0.023029
0.06933 0.02788 2.53569 0.002945 0.003858 -0.009226
5.63481 3.25022 4.87311 0.016802 0.001735 0.056819
4.21962 5.63725 4.79459 0.001519 -0.000403 0.009869
2.84758 3.23280 4.78781 0.003645 0.002171 0.001844
12.53981 5.63173 4.78597 0.007400 0.002259 -0.004939
6.99331 0.83421 4.81682 0.006585 -0.003811 -0.002031
11.14827 8.04420 4.79898 0.005283 0.001763 -0.007899
4.22569 0.84592 4.79797 0.006821 0.006373 0.004603
13.92633 8.04016 4.79708 0.006550 0.004718 -0.007046
9.77242 5.63690 4.79484 0.015274 -0.000596 -0.016701
8.37270 3.23902 4.84284 0.010089 0.001699 0.023451
6.99906 5.61877 4.84183 0.001276 0.018947 -0.013468
11.16071 3.22762 4.77117 0.004869 0.000436 -0.009315
8.37577 8.03349 4.80175 0.005642 0.007851 -0.021074
1.45625 0.83700 4.79869 0.006342 0.005105 -0.004616
5.61222 8.04083 4.78996 0.008088 0.003748 -0.006866
9.76815 0.84245 4.79311 0.006911 0.000930 -0.010447
7.01556 4.04523 7.26961 0.010087 0.007859 -0.049335
5.60136 1.62952 7.12208 0.002420 -0.020382 0.015318
4.20349 4.05033 7.09987 -0.022334 -0.008028 0.005419
8.39400 1.62103 7.11381 0.013205 -0.003610 -0.001614
5.58530 6.47942 7.07741 -0.003177 0.025616 0.005241
15.30556 8.85023 7.09877 0.018222 0.002447 -0.007706
13.91999 6.45034 7.09401 0.006739 0.005057 0.001404
12.54042 8.84767 7.10879 0.014358 -0.000215 -0.001094
2.83848 1.65132 7.10300 0.006322 -0.001713 0.010242
12.54529 4.04587 7.08468 0.006249 0.003735 0.003653
11.15850 1.64236 7.09751 0.011578 0.000583 -0.002695
9.81638 4.03232 7.06149 0.029000 -0.003661 -0.006929
9.77573 8.86758 7.10271 0.010081 0.001626 -0.005395
8.41542 6.51028 7.07715 0.046501 0.039713 -0.038847
6.98630 8.86832 7.10683 0.014959 0.010753 -0.007420
11.17061 6.45436 7.08533 0.022474 0.001130 -0.003851
7.28462 4.75735 9.35838 -0.457082 0.743823 -0.368497
6.66748 3.96427 11.09710 1.710787 -1.388719 0.014004
7.92669 2.68529 10.73708 -0.704049 0.047794 0.239773
6.03165 5.00815 10.12374 -0.067312 0.166218 -0.249397
8.35928 5.72838 9.56691 -0.042742 0.200432 -0.170505
7.70665 3.61178 10.98552 -0.765514 0.117183 0.665658
-----------------------------------------------------------------------------------
total drift: -0.000197 0.000091 -0.000826
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -440.3006893330 eV
energy without entropy= -440.3097893191 energy(sigma->0) = -440.30372266
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
4 0.374 0.213 7.206 7.792
5 0.374 0.213 7.204 7.791
6 0.373 0.212 7.207 7.792
7 0.375 0.213 7.203 7.791
8 0.375 0.212 7.206 7.793
9 0.375 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 0.214 7.200 7.791
15 0.376 0.214 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.366 0.274 7.196 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.366 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 7.194 7.832
24 0.365 0.273 7.193 7.831
25 0.365 0.273 7.197 7.835
26 0.363 0.271 7.204 7.838
27 0.364 0.272 7.198 7.834
28 0.365 0.273 7.197 7.835
29 0.364 0.271 7.204 7.839
30 0.366 0.273 7.197 7.835
31 0.365 0.272 7.196 7.833
32 0.365 0.272 7.195 7.833
33 0.365 0.272 7.196 7.833
34 0.366 0.273 7.199 7.838
35 0.366 0.273 7.198 7.836
36 0.365 0.273 7.197 7.836
37 0.365 0.273 7.198 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 7.198 7.835
41 0.366 0.274 7.199 7.839
42 0.365 0.271 7.203 7.839
43 0.364 0.270 7.203 7.837
44 0.366 0.274 7.198 7.838
45 0.366 0.275 7.192 7.834
46 0.365 0.273 7.199 7.836
47 0.365 0.272 7.199 7.836
48 0.365 0.272 7.199 7.836
49 0.377 0.277 7.196 7.850
50 0.374 0.214 7.211 7.798
51 0.372 0.212 7.212 7.797
52 0.374 0.215 7.213 7.802
53 0.371 0.213 7.220 7.804
54 0.377 0.218 7.200 7.795
55 0.377 0.217 7.200 7.794
56 0.377 0.217 7.200 7.795
57 0.376 0.216 7.201 7.794
58 0.378 0.218 7.199 7.795
59 0.377 0.217 7.201 7.795
60 0.373 0.214 7.221 7.808
61 0.377 0.217 7.203 7.797
62 0.360 0.217 7.217 7.794
63 0.375 0.214 7.207 7.796
64 0.376 0.215 7.205 7.797
65 1.148 1.850 0.487 3.486
66 0.114 0.004 0.000 0.119
67 0.148 0.005 0.000 0.154
68 1.289 2.844 0.018 4.151
69 1.297 2.827 0.019 4.144
70 1.260 2.891 0.012 4.163
--------------------------------------------------
tot 28.93 26.07 461.42 516.42
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): 4705.542
User time (sec): 3718.976
System time (sec): 986.567
Elapsed time (sec): 4711.742
Maximum memory used (kb): 216204.
Average memory used (kb): N/A
Minor page faults: 299116
Major page faults: 8
Voluntary context switches: 2943