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 2023.06.14 09:49:45
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 100
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
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 = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.671 0.670 0.007- 11 2.77 10 2.77 2 2.77 3 2.77 7 2.78 5 2.78 18 2.78 17 2.80
19 2.82
2 0.421 0.920 0.008- 4 2.77 8 2.77 15 2.77 1 2.77 3 2.77 11 2.78 21 2.80 23 2.80
19 2.81
3 0.421 0.669 0.008- 7 2.77 14 2.77 12 2.77 2 2.77 4 2.77 1 2.77 26 2.80 19 2.80
25 2.81
4 0.171 0.920 0.007- 6 2.76 8 2.76 2 2.77 3 2.77 9 2.77 12 2.78 32 2.79 23 2.80
26 2.81
5 0.922 0.419 0.007- 8 2.77 16 2.77 6 2.77 10 2.77 7 2.78 1 2.78 24 2.79 18 2.80
20 2.80
6 0.922 0.169 0.007- 8 2.76 4 2.76 5 2.77 9 2.77 7 2.78 13 2.78 24 2.80 32 2.81
29 2.81
7 0.671 0.419 0.007- 3 2.77 14 2.77 13 2.77 1 2.78 5 2.78 6 2.78 29 2.78 18 2.78
25 2.83
8 0.171 0.169 0.006- 6 2.76 4 2.76 5 2.77 2 2.77 16 2.77 15 2.77 24 2.80 22 2.82
23 2.84
9 0.921 0.919 0.007- 6 2.77 11 2.77 13 2.77 12 2.77 10 2.77 4 2.77 28 2.79 32 2.79
30 2.81
10 0.921 0.669 0.007- 1 2.77 12 2.77 11 2.77 9 2.77 5 2.77 16 2.77 20 2.79 28 2.80
17 2.80
11 0.671 0.919 0.007- 1 2.77 13 2.77 10 2.77 9 2.77 15 2.77 2 2.78 17 2.79 21 2.80
30 2.80
12 0.171 0.669 0.007- 10 2.77 9 2.77 3 2.77 14 2.77 16 2.77 4 2.78 28 2.79 27 2.81
26 2.81
13 0.671 0.169 0.008- 11 2.77 14 2.77 9 2.77 15 2.77 7 2.77 29 2.78 6 2.78 30 2.79
31 2.82
14 0.421 0.419 0.008- 7 2.77 3 2.77 13 2.77 15 2.77 12 2.77 16 2.77 27 2.79 31 2.80
25 2.80
15 0.421 0.170 0.008- 16 2.77 14 2.77 13 2.77 2 2.77 8 2.77 11 2.77 22 2.79 21 2.79
31 2.82
16 0.171 0.419 0.007- 15 2.77 5 2.77 8 2.77 14 2.77 12 2.77 10 2.77 22 2.79 20 2.79
27 2.81
17 0.754 0.753 0.086- 36 2.75 21 2.77 40 2.77 38 2.77 18 2.77 30 2.77 19 2.78 20 2.78
28 2.78 11 2.79 1 2.80 10 2.80
18 0.753 0.503 0.086- 44 2.76 19 2.77 25 2.77 17 2.77 36 2.77 29 2.77 20 2.78 1 2.78
7 2.78 24 2.79 41 2.79 5 2.80
19 0.503 0.753 0.087- 41 2.76 23 2.76 38 2.76 26 2.76 25 2.77 18 2.77 17 2.78 21 2.78
45 2.80 3 2.80 2 2.81 1 2.82
20 0.004 0.503 0.086- 36 2.76 35 2.76 34 2.77 27 2.77 24 2.77 22 2.77 28 2.77 18 2.78
17 2.78 16 2.79 10 2.79 5 2.80
21 0.504 0.003 0.086- 38 2.76 17 2.77 39 2.77 30 2.77 22 2.77 23 2.77 37 2.77 31 2.77
19 2.78 15 2.79 2 2.80 11 2.80
22 0.254 0.253 0.086- 39 2.75 35 2.76 24 2.76 21 2.77 31 2.77 20 2.77 23 2.77 27 2.78
15 2.79 16 2.79 8 2.82 33 2.84
23 0.255 0.002 0.087- 46 2.75 19 2.76 39 2.76 26 2.76 24 2.77 32 2.77 21 2.77 22 2.77
2 2.80 4 2.80 45 2.82 8 2.84
24 0.005 0.252 0.086- 44 2.75 22 2.76 46 2.76 32 2.77 23 2.77 20 2.77 29 2.78 35 2.78
18 2.79 5 2.79 6 2.80 8 2.80
25 0.504 0.503 0.087- 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 27 2.77 18 2.77 43 2.77
29 2.78 14 2.80 3 2.81 7 2.83
26 0.254 0.753 0.087- 47 2.76 19 2.76 23 2.76 25 2.77 27 2.77 32 2.77 28 2.77 43 2.79
3 2.80 45 2.80 4 2.81 12 2.81
27 0.254 0.503 0.087- 34 2.75 31 2.77 25 2.77 26 2.77 28 2.77 20 2.77 22 2.78 33 2.78
43 2.79 14 2.79 12 2.81 16 2.81
28 0.004 0.753 0.086- 34 2.76 47 2.77 32 2.77 27 2.77 26 2.77 40 2.77 20 2.77 30 2.77
17 2.78 9 2.79 12 2.79 10 2.80
29 0.754 0.253 0.086- 44 2.76 48 2.76 30 2.77 32 2.77 18 2.77 31 2.78 25 2.78 24 2.78
13 2.78 7 2.78 42 2.81 6 2.81
30 0.754 0.003 0.086- 40 2.76 48 2.76 21 2.77 29 2.77 17 2.77 37 2.77 28 2.77 32 2.77
31 2.78 13 2.79 11 2.80 9 2.81
31 0.503 0.254 0.087- 37 2.74 27 2.77 42 2.77 25 2.77 22 2.77 21 2.77 29 2.78 30 2.78
33 2.78 14 2.80 15 2.82 13 2.82
32 0.004 0.003 0.086- 47 2.76 48 2.77 24 2.77 28 2.77 23 2.77 46 2.77 26 2.77 29 2.77
30 2.77 4 2.79 9 2.79 6 2.81
33 0.338 0.339 0.166- 43 2.74 42 2.75 51 2.77 34 2.77 50 2.77 37 2.77 31 2.78 27 2.78
35 2.78 39 2.79 22 2.84 49 2.88
34 0.087 0.587 0.164- 27 2.75 28 2.76 35 2.77 36 2.77 20 2.77 33 2.77 40 2.77 47 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.088 0.337 0.164- 39 2.76 22 2.76 20 2.76 34 2.77 44 2.77 46 2.77 36 2.77 24 2.78
33 2.78 57 2.80 58 2.80 51 2.81
36 0.838 0.587 0.163- 17 2.75 20 2.76 34 2.77 44 2.77 41 2.77 18 2.77 35 2.77 40 2.78
64 2.78 38 2.79 58 2.80 55 2.82
37 0.587 0.088 0.164- 31 2.74 39 2.77 38 2.77 21 2.77 42 2.77 33 2.77 40 2.77 30 2.77
48 2.78 56 2.79 52 2.80 50 2.80
38 0.586 0.838 0.164- 21 2.76 19 2.76 37 2.77 39 2.77 17 2.77 40 2.77 45 2.77 64 2.77
41 2.78 36 2.79 61 2.80 56 2.81
39 0.337 0.088 0.164- 22 2.75 35 2.76 23 2.76 46 2.76 37 2.77 21 2.77 38 2.77 61 2.79
33 2.79 57 2.81 45 2.81 50 2.82
40 0.837 0.837 0.164- 30 2.76 17 2.77 34 2.77 47 2.77 38 2.77 37 2.77 28 2.77 36 2.78
48 2.78 55 2.79 54 2.80 56 2.81
41 0.587 0.587 0.164- 45 2.75 25 2.76 19 2.76 60 2.76 36 2.77 42 2.77 43 2.77 38 2.78
44 2.78 18 2.79 64 2.79 62 2.85
42 0.587 0.338 0.165- 33 2.75 25 2.76 60 2.76 43 2.76 31 2.77 41 2.77 48 2.77 37 2.77
52 2.78 44 2.79 29 2.81 49 2.89
43 0.338 0.587 0.165- 33 2.74 45 2.75 42 2.76 41 2.77 25 2.77 53 2.77 34 2.78 47 2.78
26 2.79 27 2.79 62 2.86 49 2.87
44 0.839 0.336 0.163- 24 2.75 18 2.76 60 2.76 29 2.76 46 2.76 48 2.77 36 2.77 35 2.77
41 2.78 42 2.79 59 2.82 58 2.83
45 0.338 0.834 0.166- 62 2.74 43 2.75 41 2.75 47 2.77 38 2.77 63 2.77 61 2.79 46 2.79
19 2.80 26 2.80 39 2.81 23 2.82
46 0.088 0.087 0.164- 23 2.75 39 2.76 24 2.76 44 2.76 47 2.77 32 2.77 35 2.77 48 2.78
63 2.79 45 2.79 59 2.80 57 2.82
47 0.087 0.838 0.164- 26 2.76 32 2.76 28 2.77 45 2.77 48 2.77 46 2.77 40 2.77 34 2.78
53 2.78 43 2.78 54 2.81 63 2.82
48 0.837 0.088 0.164- 30 2.76 29 2.76 44 2.77 32 2.77 47 2.77 42 2.77 40 2.78 46 2.78
37 2.78 52 2.80 54 2.81 59 2.81
49 0.422 0.423 0.248- 65 2.29 50 2.79 52 2.79 51 2.79 53 2.81 60 2.81 62 2.82 43 2.87
33 2.88 42 2.89
50 0.420 0.172 0.244- 61 2.74 56 2.77 57 2.77 51 2.77 33 2.77 52 2.78 49 2.79 37 2.80
39 2.82
51 0.170 0.422 0.243- 58 2.76 57 2.76 33 2.77 50 2.77 55 2.77 53 2.77 49 2.79 34 2.80
35 2.81
52 0.672 0.170 0.243- 54 2.75 56 2.76 59 2.77 50 2.78 60 2.78 42 2.78 49 2.79 48 2.80
37 2.80
53 0.167 0.674 0.242- 55 2.75 54 2.75 51 2.77 43 2.77 47 2.78 63 2.78 34 2.79 49 2.81
62 2.82
54 0.920 0.922 0.243- 53 2.75 52 2.75 56 2.76 63 2.76 55 2.77 59 2.77 40 2.80 48 2.81
47 2.81
55 0.920 0.672 0.243- 64 2.75 53 2.75 54 2.77 58 2.77 51 2.77 56 2.78 40 2.79 34 2.80
36 2.82
56 0.670 0.923 0.243- 61 2.76 52 2.76 64 2.76 54 2.76 50 2.77 55 2.78 37 2.79 40 2.81
38 2.81
57 0.170 0.173 0.243- 61 2.75 58 2.76 51 2.76 63 2.77 50 2.77 59 2.77 35 2.80 39 2.81
46 2.82
58 0.922 0.422 0.243- 60 2.73 57 2.76 51 2.76 55 2.77 64 2.77 59 2.78 36 2.80 35 2.80
44 2.83
59 0.921 0.171 0.243- 63 2.73 60 2.73 52 2.77 57 2.77 54 2.77 58 2.78 46 2.80 48 2.81
44 2.82
60 0.677 0.418 0.241- 59 2.73 58 2.73 44 2.76 41 2.76 42 2.76 52 2.78 64 2.79 49 2.81
62 2.87
61 0.420 0.925 0.243- 50 2.74 62 2.75 57 2.75 56 2.76 45 2.79 39 2.79 63 2.80 64 2.80
38 2.80
62 0.419 0.678 0.245- 69 2.12 45 2.74 61 2.75 63 2.76 64 2.78 49 2.82 53 2.82 41 2.85
43 2.86 60 2.87
63 0.167 0.925 0.243- 59 2.73 54 2.76 62 2.76 57 2.77 45 2.77 53 2.78 46 2.79 61 2.80
47 2.82
64 0.672 0.672 0.242- 55 2.75 56 2.76 58 2.77 38 2.77 62 2.78 36 2.78 41 2.79 60 2.79
61 2.80
65 0.436 0.481 0.323- 68 1.48 69 1.60 49 2.29
66 0.405 0.408 0.408- 70 0.95
67 0.558 0.304 0.396- 70 1.01
68 0.302 0.522 0.346- 65 1.48
69 0.456 0.613 0.315- 65 1.60 62 2.12
70 0.488 0.339 0.422- 66 0.95 67 1.01
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)
0.670988750 0.669697050 0.007149560
0.420672120 0.919501330 0.007530930
0.421025420 0.669204860 0.007749320
0.171157210 0.919658790 0.007264960
0.921515010 0.418951820 0.006839090
0.921917390 0.168956540 0.006551600
0.670700220 0.419465250 0.007257090
0.170651470 0.169250920 0.006197190
0.921003130 0.919455490 0.007202690
0.921001450 0.669401140 0.007192580
0.671045640 0.919364030 0.007328920
0.170915350 0.669343330 0.007296920
0.670800580 0.169266510 0.007585950
0.421068690 0.419302310 0.008127190
0.420665780 0.169515240 0.007532710
0.171081530 0.419056060 0.007352220
0.753507500 0.753350630 0.086254520
0.753451580 0.503443350 0.085628890
0.503340590 0.752999700 0.086893740
0.004081180 0.502982710 0.086043240
0.504292290 0.003011480 0.086304260
0.254165540 0.252608460 0.086130930
0.254642470 0.002140580 0.086682020
0.005062510 0.252281800 0.085711870
0.503681650 0.503243170 0.087319450
0.254414000 0.752934630 0.086727140
0.254061700 0.503124760 0.086858370
0.004151260 0.753178940 0.086096320
0.754123090 0.252997180 0.085674390
0.753798370 0.003301280 0.086385780
0.503486270 0.253659110 0.087323910
0.004243260 0.002934840 0.086014160
0.338089070 0.339364270 0.165788170
0.086654710 0.587381100 0.163751290
0.088461600 0.337046470 0.163625750
0.837531000 0.586572830 0.163383060
0.586504740 0.087566290 0.164220940
0.586195260 0.838159420 0.163970750
0.336710850 0.088263140 0.163769140
0.836686260 0.837435070 0.163895800
0.587351790 0.587150110 0.164379850
0.586726420 0.337552260 0.164885930
0.337719220 0.586533810 0.165388660
0.838646790 0.336465480 0.162756290
0.338183850 0.834072160 0.166241590
0.087968460 0.087086730 0.163651890
0.086694060 0.837674240 0.163728110
0.837054260 0.087802340 0.163597690
0.421956760 0.422566320 0.247953920
0.420357960 0.172220970 0.243599380
0.170449800 0.422058580 0.243230180
0.671907940 0.170326680 0.243005850
0.167193600 0.673730340 0.242449340
0.919553270 0.921760020 0.243062750
0.920269040 0.671928720 0.242886220
0.669959990 0.922584160 0.243250890
0.170239330 0.172827190 0.243140450
0.921956040 0.421541700 0.242682800
0.921442540 0.170787450 0.242890510
0.677013770 0.418304740 0.241177620
0.419804220 0.925478720 0.243294970
0.419189960 0.678021010 0.245323410
0.167398400 0.924781830 0.243266640
0.672451820 0.672364620 0.242153060
0.436326140 0.480948280 0.322504500
0.404552180 0.408288590 0.407539670
0.558350450 0.304220340 0.395924520
0.302492780 0.522266830 0.345993300
0.455626380 0.613397640 0.315236850
0.487861320 0.338555280 0.421808320
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 = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 32.07 1.00 16.00
Ionic Valenz
ZVAL = 10.00 6.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 666.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.57E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.18 298.15
Fermi-wavevector in a.u.,A,eV,Ry = 0.981270 1.854332 13.100928 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)
0.67098875 0.66969705 0.00714956
0.42067212 0.91950133 0.00753093
0.42102542 0.66920486 0.00774932
0.17115721 0.91965879 0.00726496
0.92151501 0.41895182 0.00683909
0.92191739 0.16895654 0.00655160
0.67070022 0.41946525 0.00725709
0.17065147 0.16925092 0.00619719
0.92100313 0.91945549 0.00720269
0.92100145 0.66940114 0.00719258
0.67104564 0.91936403 0.00732892
0.17091535 0.66934333 0.00729692
0.67080058 0.16926651 0.00758595
0.42106869 0.41930231 0.00812719
0.42066578 0.16951524 0.00753271
0.17108153 0.41905606 0.00735222
0.75350750 0.75335063 0.08625452
0.75345158 0.50344335 0.08562889
0.50334059 0.75299970 0.08689374
0.00408118 0.50298271 0.08604324
0.50429229 0.00301148 0.08630426
0.25416554 0.25260846 0.08613093
0.25464247 0.00214058 0.08668202
0.00506251 0.25228180 0.08571187
0.50368165 0.50324317 0.08731945
0.25441400 0.75293463 0.08672714
0.25406170 0.50312476 0.08685837
0.00415126 0.75317894 0.08609632
0.75412309 0.25299718 0.08567439
0.75379837 0.00330128 0.08638578
0.50348627 0.25365911 0.08732391
0.00424326 0.00293484 0.08601416
0.33808907 0.33936427 0.16578817
0.08665471 0.58738110 0.16375129
0.08846160 0.33704647 0.16362575
0.83753100 0.58657283 0.16338306
0.58650474 0.08756629 0.16422094
0.58619526 0.83815942 0.16397075
0.33671085 0.08826314 0.16376914
0.83668626 0.83743507 0.16389580
0.58735179 0.58715011 0.16437985
0.58672642 0.33755226 0.16488593
0.33771922 0.58653381 0.16538866
0.83864679 0.33646548 0.16275629
0.33818385 0.83407216 0.16624159
0.08796846 0.08708673 0.16365189
0.08669406 0.83767424 0.16372811
0.83705426 0.08780234 0.16359769
0.42195676 0.42256632 0.24795392
0.42035796 0.17222097 0.24359938
0.17044980 0.42205858 0.24323018
0.67190794 0.17032668 0.24300585
0.16719360 0.67373034 0.24244934
0.91955327 0.92176002 0.24306275
0.92026904 0.67192872 0.24288622
0.66995999 0.92258416 0.24325089
0.17023933 0.17282719 0.24314045
0.92195604 0.42154170 0.24268280
0.92144254 0.17078745 0.24289051
0.67701377 0.41830474 0.24117762
0.41980422 0.92547872 0.24329497
0.41918996 0.67802101 0.24532341
0.16739840 0.92478183 0.24326664
0.67245182 0.67236462 0.24215306
0.43632614 0.48094828 0.32250450
0.40455218 0.40828859 0.40753967
0.55835045 0.30422034 0.39592452
0.30249278 0.52226683 0.34599330
0.45562638 0.61339764 0.31523685
0.48786132 0.33855528 0.42180832
position of ions in cartesian coordinates (Angst):
11.15161482 6.43012013 0.20771198
9.76115700 8.82862485 0.21879170
8.37756845 6.42539435 0.22513645
6.99568351 8.83013670 0.21106463
12.53918069 4.02258086 0.19869207
11.15780592 1.62224225 0.19033980
9.76126887 4.02751057 0.21083598
2.83022917 1.62506875 0.18004333
15.30802176 8.82818471 0.20925553
13.92183977 6.42727894 0.20896181
12.53626156 8.82730656 0.21292282
5.60539122 6.42672388 0.21199314
8.37541776 1.62521844 0.22039016
6.99272631 4.02594610 0.23611449
5.60357757 1.62760663 0.21884341
4.21977909 4.02358172 0.21359974
12.53022109 7.23332297 2.50590202
11.14425301 4.83382930 2.48772596
9.75470071 7.22995350 2.52447291
2.83350629 4.82940645 2.49976383
5.60773117 0.02891483 2.50734709
4.21822936 2.42542915 2.50231144
2.83506129 0.02055286 2.51832193
1.45463865 2.42229271 2.49013673
8.37396959 4.83190726 2.53684081
6.99451629 7.22932873 2.51963278
5.60580226 4.83077034 2.52344532
4.22123313 7.23167448 2.50130593
9.76336257 2.42916146 2.48904785
8.37558612 0.03169736 2.50971544
6.98824709 2.43551700 2.53697039
0.06331372 0.02817897 2.49891899
5.62960733 3.25841815 4.81654655
4.21684871 5.63976060 4.75737027
2.84916443 3.23616371 4.75372303
12.53725694 5.63199997 4.74667230
6.98793743 0.84077086 4.77101474
11.14538049 8.04761759 4.76374611
4.22236101 0.84746169 4.75788886
13.91853326 8.04066272 4.76156863
9.76674568 5.63754274 4.77563146
8.37617948 3.24102008 4.79033430
6.99567841 5.63162532 4.80493982
11.16317042 3.23058532 4.72846312
8.37304577 8.00837362 4.82971950
1.45805813 0.83616635 4.75448246
5.60477207 8.04295912 4.75669684
9.76706294 0.84303730 4.75290782
7.02066612 4.05728561 7.20365994
5.61516387 1.65358579 7.07715004
4.22941948 4.05241052 7.06642389
8.39357195 1.63539770 7.05990656
5.58844772 6.46884591 7.04373860
15.30472235 8.85031174 7.06155964
13.92773112 6.45154759 7.05643102
12.54207569 8.85822475 7.06702556
2.84548469 1.65940643 7.06381701
12.55842721 4.04744768 7.05052118
11.16269086 1.63982180 7.05655565
9.82483332 4.01636789 7.00679206
9.78467003 8.88601697 7.06830619
8.40609076 6.51004293 7.12723727
6.98240928 8.87932576 7.06748314
11.18262327 6.45573290 7.03513095
7.50361535 4.61784208 9.36953425
6.74855546 3.92019747 11.84001121
7.87680422 2.92098246 11.50256307
6.24886578 5.01456361 10.05194059
8.45182132 5.88955934 9.15839147
7.28563239 3.25065061 12.25454994
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 105933. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14080. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 31680. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 666.0000000 magnetization 70.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4850 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8824
total energy-change (2. order) : 0.4172630E+04 (-0.2503342E+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 = 354739.07713776
-Hartree energ DENC = -404778.16340417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.98288982
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00379757
eigenvalues EBANDS = 2481.78832049
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4172.63029619 eV
energy without entropy = 4172.62649862 energy(sigma->0) = 4172.62903033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.4271078E+04 (-0.3868771E+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 = 354739.07713776
-Hartree energ DENC = -404778.16340417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.98288982
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00047070
eigenvalues EBANDS = -1789.28670649
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.44805766 eV
energy without entropy = -98.44852835 energy(sigma->0) = -98.44821456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.3174251E+03 (-0.2954472E+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 = 354739.07713776
-Hartree energ DENC = -404778.16340417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.98288982
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00383747
eigenvalues EBANDS = -2106.71520744
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87319184 eV
energy without entropy = -415.87702931 energy(sigma->0) = -415.87447099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8647115E+01 (-0.8528752E+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 = 354739.07713776
-Hartree energ DENC = -404778.16340417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.98288982
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00509796
eigenvalues EBANDS = -2115.36358299
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.52030690 eV
energy without entropy = -424.52540486 energy(sigma->0) = -424.52200622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.2935658E+00 (-0.2923458E+00)
number of electron 666.0000012 magnetization 66.9760434
augmentation part 187.5608342 magnetization 52.0420805
Broyden mixing:
rms(total) = 0.96792E+01 rms(broyden)= 0.96789E+01
rms(prec ) = 0.97515E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404778.16340417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.98288982
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00510984
eigenvalues EBANDS = -2115.65716064
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.81387267 eV
energy without entropy = -424.81898251 energy(sigma->0) = -424.81557595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9467
total energy-change (2. order) : 0.4752803E+02 (-0.9734835E+01)
number of electron 666.0000013 magnetization 63.9545093
augmentation part 197.9483389 magnetization 46.5899289
Broyden mixing:
rms(total) = 0.67416E+01 rms(broyden)= 0.67413E+01
rms(prec ) = 0.69405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
1.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403952.43066528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.63275789
PAW double counting = 51480.05972101 -49769.92210181
entropy T*S EENTRO = 0.00509539
eigenvalues EBANDS = -2803.98678286
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28584269 eV
energy without entropy = -377.29093808 energy(sigma->0) = -377.28754116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) :-0.9675239E+02 (-0.1344873E+02)
number of electron 666.0000012 magnetization 60.7655187
augmentation part 193.8004677 magnetization 50.7695257
Broyden mixing:
rms(total) = 0.86061E+01 rms(broyden)= 0.86057E+01
rms(prec ) = 0.95789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8825
1.4163 0.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404773.71938295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.02142122
PAW double counting = 56114.57450937 -54446.83135773
entropy T*S EENTRO = -0.00669721
eigenvalues EBANDS = -2025.43285358
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.03822792 eV
energy without entropy = -474.03153071 energy(sigma->0) = -474.03599552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9602
total energy-change (2. order) : 0.1052053E+03 (-0.5667873E+01)
number of electron 666.0000013 magnetization 58.0922491
augmentation part 200.6781141 magnetization 43.6415915
Broyden mixing:
rms(total) = 0.25902E+01 rms(broyden)= 0.25899E+01
rms(prec ) = 0.27644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
2.0586 0.6301 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404132.42627786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.60339585
PAW double counting = 59410.55966644 -57779.73828235
entropy T*S EENTRO = -0.00496369
eigenvalues EBANDS = -2531.18255117
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.83287983 eV
energy without entropy = -368.82791613 energy(sigma->0) = -368.83122526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9832
total energy-change (2. order) :-0.2619446E+02 (-0.2703790E+01)
number of electron 666.0000012 magnetization 57.1259534
augmentation part 199.7885016 magnetization 44.3849107
Broyden mixing:
rms(total) = 0.51887E+01 rms(broyden)= 0.51885E+01
rms(prec ) = 0.67239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8466
2.1612 0.7049 0.3123 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404148.96970189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.03901450
PAW double counting = 60757.21094071 -59134.60157707
entropy T*S EENTRO = 0.00256838
eigenvalues EBANDS = -2532.06471463
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.02733703 eV
energy without entropy = -395.02990542 energy(sigma->0) = -395.02819316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9944
total energy-change (2. order) : 0.1905729E+02 (-0.9254229E+00)
number of electron 666.0000013 magnetization 55.8399574
augmentation part 200.6774824 magnetization 41.2654881
Broyden mixing:
rms(total) = 0.35823E+01 rms(broyden)= 0.35819E+01
rms(prec ) = 0.46108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
2.2150 0.8069 0.3777 0.3094 0.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404192.38532985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89057939
PAW double counting = 61034.24798726 -59413.22702430
entropy T*S EENTRO = -0.00140515
eigenvalues EBANDS = -2470.85098583
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.97004552 eV
energy without entropy = -375.96864037 energy(sigma->0) = -375.96957714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9771
total energy-change (2. order) : 0.9221801E+01 (-0.4274178E+00)
number of electron 666.0000013 magnetization 54.6878458
augmentation part 200.4164222 magnetization 38.9197294
Broyden mixing:
rms(total) = 0.14487E+01 rms(broyden)= 0.14485E+01
rms(prec ) = 0.16127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.1048 0.7474 0.7474 0.2930 0.2930 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404202.21579102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.82410758
PAW double counting = 61214.95003187 -59594.34788066
entropy T*S EENTRO = -0.00853004
eigenvalues EBANDS = -2449.30631532
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.74824463 eV
energy without entropy = -366.73971459 energy(sigma->0) = -366.74540128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9956
total energy-change (2. order) :-0.2467168E+01 (-0.3084998E+00)
number of electron 666.0000013 magnetization 53.4367358
augmentation part 200.1127688 magnetization 38.3320580
Broyden mixing:
rms(total) = 0.14425E+01 rms(broyden)= 0.14424E+01
rms(prec ) = 0.15282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
2.0250 0.8870 0.8870 0.3437 0.2751 0.2751 0.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404207.79328564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.07793945
PAW double counting = 60991.27327133 -59367.41335468
entropy T*S EENTRO = -0.01078290
eigenvalues EBANDS = -2447.70533281
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.21541230 eV
energy without entropy = -369.20462940 energy(sigma->0) = -369.21181800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9837
total energy-change (2. order) :-0.1202777E+01 (-0.1266468E+00)
number of electron 666.0000013 magnetization 51.8865726
augmentation part 199.9215455 magnetization 36.7806813
Broyden mixing:
rms(total) = 0.11109E+01 rms(broyden)= 0.11109E+01
rms(prec ) = 0.11576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6739
2.0260 1.1231 0.7432 0.5261 0.3267 0.3267 0.2174 0.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404215.12236547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.20350164
PAW double counting = 60902.46764880 -59277.27389101
entropy T*S EENTRO = 0.00195456
eigenvalues EBANDS = -2442.05117040
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.41818892 eV
energy without entropy = -370.42014348 energy(sigma->0) = -370.41884044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9817
total energy-change (2. order) :-0.1553230E+01 (-0.4467194E-01)
number of electron 666.0000013 magnetization 49.9128900
augmentation part 199.8427801 magnetization 35.0114655
Broyden mixing:
rms(total) = 0.97948E+00 rms(broyden)= 0.97947E+00
rms(prec ) = 0.10238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6672
2.0822 1.1688 0.7121 0.7121 0.3653 0.3653 0.2943 0.1019 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404227.70810941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.01167937
PAW double counting = 60950.64802645 -59325.94704094
entropy T*S EENTRO = -0.00957407
eigenvalues EBANDS = -2429.32253361
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.97141924 eV
energy without entropy = -371.96184518 energy(sigma->0) = -371.96822789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9925
total energy-change (2. order) :-0.2006319E+01 (-0.3061222E-01)
number of electron 666.0000013 magnetization 44.6460036
augmentation part 199.7738281 magnetization 29.7492534
Broyden mixing:
rms(total) = 0.76356E+00 rms(broyden)= 0.76355E+00
rms(prec ) = 0.77605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
2.1475 1.2913 1.2913 0.6627 0.6627 0.1019 0.3190 0.3190 0.2820 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404249.47793486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.37187275
PAW double counting = 61026.37832616 -59402.66859184
entropy T*S EENTRO = -0.00688945
eigenvalues EBANDS = -2406.93065351
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.97773779 eV
energy without entropy = -373.97084834 energy(sigma->0) = -373.97544131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12056
total energy-change (2. order) :-0.6310666E+01 (-0.1711869E+00)
number of electron 666.0000013 magnetization 40.3095817
augmentation part 199.5189465 magnetization 26.7268076
Broyden mixing:
rms(total) = 0.73573E+00 rms(broyden)= 0.73571E+00
rms(prec ) = 0.77743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7693
2.1627 2.1627 1.2105 0.6363 0.6363 0.4364 0.3270 0.3270 0.1019 0.2583
0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404289.89087970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.37558061
PAW double counting = 61000.16456039 -59376.99970499
entropy T*S EENTRO = -0.00901853
eigenvalues EBANDS = -2368.28507452
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.28840380 eV
energy without entropy = -380.27938526 energy(sigma->0) = -380.28539762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11969
total energy-change (2. order) :-0.4366079E+01 (-0.1553783E+00)
number of electron 666.0000013 magnetization 35.5422595
augmentation part 199.4115830 magnetization 23.3209584
Broyden mixing:
rms(total) = 0.74361E+00 rms(broyden)= 0.74359E+00
rms(prec ) = 0.80225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8584
3.2449 2.4355 1.1264 0.7296 0.6493 0.6493 0.1019 0.3197 0.3197 0.2911
0.2024 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404300.60339441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.76905567
PAW double counting = 60844.74807621 -59220.88126794
entropy T*S EENTRO = -0.01140763
eigenvalues EBANDS = -2360.03167773
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.65448288 eV
energy without entropy = -384.64307525 energy(sigma->0) = -384.65068034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12072
total energy-change (2. order) :-0.4093060E+01 (-0.1838218E+00)
number of electron 666.0000013 magnetization 32.1968845
augmentation part 199.3829525 magnetization 21.4831551
Broyden mixing:
rms(total) = 0.65612E+00 rms(broyden)= 0.65610E+00
rms(prec ) = 0.68617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8998
4.2842 2.3732 0.9817 0.9817 0.6548 0.6548 0.3347 0.3347 0.3360 0.1019
0.2590 0.2044 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404295.05422458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.23761342
PAW double counting = 60639.96147461 -59014.93530400
entropy T*S EENTRO = -0.01131720
eigenvalues EBANDS = -2368.30191823
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.74754301 eV
energy without entropy = -388.73622581 energy(sigma->0) = -388.74377061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11255
total energy-change (2. order) :-0.2831297E+01 (-0.9076220E-01)
number of electron 666.0000013 magnetization 29.4620617
augmentation part 199.3526694 magnetization 19.7786077
Broyden mixing:
rms(total) = 0.51401E+00 rms(broyden)= 0.51400E+00
rms(prec ) = 0.52220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9597
5.3204 2.2870 0.9993 0.9993 0.7751 0.6249 0.6249 0.4114 0.1019 0.3134
0.3134 0.2681 0.2031 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404281.14299561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.19957543
PAW double counting = 60536.16272247 -58910.54516185
entropy T*S EENTRO = -0.00912071
eigenvalues EBANDS = -2383.59999246
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.57883977 eV
energy without entropy = -391.56971906 energy(sigma->0) = -391.57579953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11190
total energy-change (2. order) :-0.2630239E+01 (-0.6786978E-01)
number of electron 666.0000013 magnetization 24.1604602
augmentation part 199.3142953 magnetization 15.5288475
Broyden mixing:
rms(total) = 0.51622E+00 rms(broyden)= 0.51621E+00
rms(prec ) = 0.52949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0749
7.0440 2.2354 1.2730 1.2730 0.8058 0.6783 0.6783 0.4435 0.1019 0.3142
0.3142 0.3073 0.2559 0.2040 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404263.52597761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.08912514
PAW double counting = 60548.94135266 -58923.69564015
entropy T*S EENTRO = -0.01348393
eigenvalues EBANDS = -2401.36058816
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.20907909 eV
energy without entropy = -394.19559516 energy(sigma->0) = -394.20458445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12647
total energy-change (2. order) :-0.3529556E+01 (-0.1579232E+00)
number of electron 666.0000013 magnetization 20.3615269
augmentation part 199.3281881 magnetization 14.2034597
Broyden mixing:
rms(total) = 0.59307E+00 rms(broyden)= 0.59305E+00
rms(prec ) = 0.61183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
8.0222 2.2277 1.4201 1.4201 0.7277 0.7277 0.7398 0.4730 0.3150 0.3150
0.3263 0.1019 0.2571 0.2057 0.1968 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404221.41731188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.08225456
PAW double counting = 60522.65275020 -58897.69660803
entropy T*S EENTRO = -0.02370820
eigenvalues EBANDS = -2443.69214484
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.73863523 eV
energy without entropy = -397.71492703 energy(sigma->0) = -397.73073250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11270
total energy-change (2. order) :-0.1354939E+01 (-0.5142436E-01)
number of electron 666.0000013 magnetization 18.9099847
augmentation part 199.3445669 magnetization 14.5572773
Broyden mixing:
rms(total) = 0.57644E+00 rms(broyden)= 0.57644E+00
rms(prec ) = 0.58319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0508
8.1327 2.2317 1.4310 1.4310 0.7333 0.7333 0.7333 0.4715 0.3134 0.3134
0.3229 0.2546 0.1019 0.2057 0.1957 0.1292 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404189.79907410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.77272166
PAW double counting = 60487.84761197 -58862.89666426
entropy T*S EENTRO = -0.02374108
eigenvalues EBANDS = -2475.35056188
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.09357473 eV
energy without entropy = -399.06983365 energy(sigma->0) = -399.08566104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10094
total energy-change (2. order) :-0.4723918E+00 (-0.8154826E-02)
number of electron 666.0000013 magnetization 18.3428773
augmentation part 199.3451902 magnetization 14.6338567
Broyden mixing:
rms(total) = 0.56188E+00 rms(broyden)= 0.56188E+00
rms(prec ) = 0.56692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
8.1545 2.2325 1.4297 1.4297 0.7328 0.7328 0.7343 0.4700 0.3132 0.3132
0.3223 0.2550 0.1019 0.2054 0.1956 0.1531 0.1256 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404179.54754359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.30283339
PAW double counting = 60468.91700788 -58843.88349761
entropy T*S EENTRO = -0.01693800
eigenvalues EBANDS = -2485.69396153
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.56596650 eV
energy without entropy = -399.54902850 energy(sigma->0) = -399.56032050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) :-0.1724808E+00 (-0.2331504E-02)
number of electron 666.0000013 magnetization 15.4577975
augmentation part 199.3393149 magnetization 12.0206958
Broyden mixing:
rms(total) = 0.56515E+00 rms(broyden)= 0.56515E+00
rms(prec ) = 0.57038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
8.5957 2.2385 1.4062 1.4062 0.6730 0.6730 0.7181 0.7181 0.7441 0.4784
0.3347 0.3177 0.3177 0.1019 0.2552 0.2416 0.2025 0.1918 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404177.06225886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.13656207
PAW double counting = 60462.47923124 -58837.41828025
entropy T*S EENTRO = -0.01358455
eigenvalues EBANDS = -2488.21624993
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.73844732 eV
energy without entropy = -399.72486277 energy(sigma->0) = -399.73391914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11764
total energy-change (2. order) :-0.4239657E+00 (-0.1007180E-01)
number of electron 666.0000013 magnetization 10.3701052
augmentation part 199.3286971 magnetization 8.0293013
Broyden mixing:
rms(total) = 0.54718E+00 rms(broyden)= 0.54718E+00
rms(prec ) = 0.55246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
10.6947 2.2087 1.5758 1.5758 1.3459 1.3459 0.7215 0.7215 0.7362 0.5084
0.1019 0.3311 0.3311 0.3234 0.3234 0.2771 0.2508 0.2035 0.1935 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404162.80147673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.70266523
PAW double counting = 60430.22386343 -58805.07249649
entropy T*S EENTRO = 0.00609028
eigenvalues EBANDS = -2502.57719166
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.16241298 eV
energy without entropy = -400.16850326 energy(sigma->0) = -400.16444307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13029
total energy-change (2. order) :-0.7229597E+00 (-0.2080075E-01)
number of electron 666.0000013 magnetization 5.8554647
augmentation part 199.3607191 magnetization 4.4309139
Broyden mixing:
rms(total) = 0.40804E+00 rms(broyden)= 0.40803E+00
rms(prec ) = 0.41839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
14.2263 2.1282 1.8344 1.8344 1.3582 1.3582 0.7181 0.7181 0.7329 0.5346
0.1019 0.3755 0.3755 0.3140 0.3140 0.3070 0.2579 0.2386 0.2033 0.1933
0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404134.01058773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.90104580
PAW double counting = 60400.68032690 -58775.62581227
entropy T*S EENTRO = 0.01362193
eigenvalues EBANDS = -2531.20010024
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.88537265 eV
energy without entropy = -400.89899458 energy(sigma->0) = -400.88991329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12640
total energy-change (2. order) :-0.3062061E+00 (-0.1252551E-01)
number of electron 666.0000013 magnetization 5.5342481
augmentation part 199.4014735 magnetization 4.9121884
Broyden mixing:
rms(total) = 0.32576E+00 rms(broyden)= 0.32575E+00
rms(prec ) = 0.33977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
15.5448 2.0576 1.7263 1.7263 1.4497 1.4497 0.7473 0.7473 0.7255 0.5191
0.4592 0.4592 0.1019 0.3517 0.3169 0.3169 0.2613 0.2519 0.2034 0.1731
0.1935 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404103.41717372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.41018877
PAW double counting = 60413.91132563 -58789.17963469
entropy T*S EENTRO = 0.00743913
eigenvalues EBANDS = -2561.27985679
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.19157872 eV
energy without entropy = -401.19901785 energy(sigma->0) = -401.19405843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) :-0.3590522E+00 (-0.2986737E-02)
number of electron 666.0000013 magnetization 6.1741369
augmentation part 199.3887078 magnetization 5.5435228
Broyden mixing:
rms(total) = 0.24779E+00 rms(broyden)= 0.24779E+00
rms(prec ) = 0.25937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
16.8577 1.7043 1.7043 1.8739 1.7630 1.7630 0.8805 0.8805 0.6273 0.6273
0.6329 0.4965 0.1019 0.3624 0.3188 0.3188 0.3050 0.2683 0.2484 0.2034
0.1934 0.1732 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404096.57846462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.97069134
PAW double counting = 60467.51295108 -58843.08148335
entropy T*S EENTRO = 0.00629497
eigenvalues EBANDS = -2567.73675327
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.55063088 eV
energy without entropy = -401.55692585 energy(sigma->0) = -401.55272920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) :-0.6448085E+00 (-0.3890807E-02)
number of electron 666.0000013 magnetization 4.6742380
augmentation part 199.3936694 magnetization 3.8440084
Broyden mixing:
rms(total) = 0.21115E+00 rms(broyden)= 0.21115E+00
rms(prec ) = 0.22174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
19.3978 2.1081 2.1081 1.8760 1.8760 1.5442 0.9696 0.9696 0.6874 0.6874
0.5685 0.5685 0.1019 0.3725 0.3725 0.3181 0.3181 0.2912 0.2629 0.2460
0.2034 0.1933 0.1734 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404085.33294197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.22430850
PAW double counting = 60547.43320701 -58923.45739471
entropy T*S EENTRO = 0.00721461
eigenvalues EBANDS = -2578.42596574
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.19543935 eV
energy without entropy = -402.20265395 energy(sigma->0) = -402.19784422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10736
total energy-change (2. order) :-0.3988724E+00 (-0.3719459E-02)
number of electron 666.0000013 magnetization 3.6924858
augmentation part 199.4590358 magnetization 3.0719793
Broyden mixing:
rms(total) = 0.15062E+00 rms(broyden)= 0.15061E+00
rms(prec ) = 0.15840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
21.1677 2.2117 2.2117 1.8706 1.8706 1.4885 1.0324 1.0324 0.7190 0.7190
0.5999 0.5999 0.1019 0.4098 0.4052 0.3176 0.3176 0.3302 0.2626 0.2626
0.2462 0.2034 0.1934 0.1734 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404052.72445775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.56968286
PAW double counting = 60596.92958069 -58973.42866713
entropy T*S EENTRO = 0.00665487
eigenvalues EBANDS = -2610.30323822
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.59431171 eV
energy without entropy = -402.60096658 energy(sigma->0) = -402.59653000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10128
total energy-change (2. order) :-0.1349448E+00 (-0.1288179E-02)
number of electron 666.0000013 magnetization 3.0011410
augmentation part 199.4842299 magnetization 2.5367531
Broyden mixing:
rms(total) = 0.12215E+00 rms(broyden)= 0.12215E+00
rms(prec ) = 0.12990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
22.0221 2.3198 2.3198 1.7885 1.7885 1.4332 1.0941 1.0941 0.7520 0.7520
0.6209 0.6209 0.4594 0.1019 0.3988 0.3541 0.3180 0.3180 0.2790 0.2660
0.2464 0.2033 0.1932 0.1927 0.1734 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404039.37090793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.33259377
PAW double counting = 60603.81994383 -58980.45806844
entropy T*S EENTRO = 0.00467537
eigenvalues EBANDS = -2623.41362602
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.72925646 eV
energy without entropy = -402.73393183 energy(sigma->0) = -402.73081492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9978
total energy-change (2. order) :-0.6924964E-01 (-0.6000700E-03)
number of electron 666.0000013 magnetization 2.4173778
augmentation part 199.4960078 magnetization 2.0810833
Broyden mixing:
rms(total) = 0.80304E-01 rms(broyden)= 0.80302E-01
rms(prec ) = 0.83141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
22.5832 2.4182 2.4182 1.6455 1.6455 1.3697 1.2230 1.2230 0.7972 0.7972
0.6120 0.6120 0.5262 0.4759 0.1019 0.3805 0.3186 0.3186 0.3215 0.2792
0.2635 0.2466 0.2034 0.1934 0.1704 0.1722 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404030.08870575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.19402981
PAW double counting = 60610.75538807 -58987.50279614
entropy T*S EENTRO = 0.00489881
eigenvalues EBANDS = -2632.51745387
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.79850610 eV
energy without entropy = -402.80340492 energy(sigma->0) = -402.80013904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10101
total energy-change (2. order) :-0.8003786E-01 (-0.3937803E-03)
number of electron 666.0000013 magnetization 1.1807024
augmentation part 199.5015657 magnetization 0.9463119
Broyden mixing:
rms(total) = 0.64122E-01 rms(broyden)= 0.64121E-01
rms(prec ) = 0.65907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
23.1737 2.5322 2.5322 1.5073 1.5073 1.4190 1.4190 1.4138 0.8513 0.8513
0.6485 0.6485 0.6254 0.4995 0.4076 0.1019 0.3561 0.3180 0.3180 0.3122
0.2650 0.2650 0.2467 0.2034 0.1934 0.1740 0.1725 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404022.10383588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.06582900
PAW double counting = 60613.74218214 -58990.54228827
entropy T*S EENTRO = 0.00375391
eigenvalues EBANDS = -2640.40031782
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.87854397 eV
energy without entropy = -402.88229787 energy(sigma->0) = -402.87979527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11009
total energy-change (2. order) :-0.1071791E+00 (-0.7851861E-03)
number of electron 666.0000013 magnetization 0.2461207
augmentation part 199.5089362 magnetization 0.2498904
Broyden mixing:
rms(total) = 0.56885E-01 rms(broyden)= 0.56884E-01
rms(prec ) = 0.58828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
23.6608 2.6559 2.6559 1.7346 1.5443 1.5443 1.4157 1.4157 0.9138 0.9138
0.7040 0.7040 0.6346 0.5784 0.4719 0.1019 0.3736 0.3412 0.3181 0.3181
0.2925 0.2636 0.2636 0.2463 0.2034 0.1934 0.1742 0.1720 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -404007.02260627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.89134358
PAW double counting = 60602.74280636 -58979.48083166
entropy T*S EENTRO = 0.00348409
eigenvalues EBANDS = -2655.47605210
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.98572305 eV
energy without entropy = -402.98920713 energy(sigma->0) = -402.98688441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11162
total energy-change (2. order) :-0.8131493E-01 (-0.7910911E-03)
number of electron 666.0000013 magnetization -0.0535115
augmentation part 199.5126746 magnetization 0.1161088
Broyden mixing:
rms(total) = 0.64106E-01 rms(broyden)= 0.64105E-01
rms(prec ) = 0.65806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
23.8223 2.7514 2.7514 2.3033 1.5674 1.5674 1.3858 1.3858 0.9008 0.9008
0.8533 0.6959 0.6959 0.6124 0.4883 0.1019 0.3832 0.3596 0.3182 0.3182
0.3109 0.2692 0.2692 0.2518 0.2437 0.2034 0.1934 0.1741 0.1721 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403993.98959397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.75966440
PAW double counting = 60597.64671914 -58974.32644994
entropy T*S EENTRO = 0.00413243
eigenvalues EBANDS = -2668.51764300
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.06703798 eV
energy without entropy = -403.07117041 energy(sigma->0) = -403.06841546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11193
total energy-change (2. order) :-0.8326200E-01 (-0.6237426E-03)
number of electron 666.0000013 magnetization -0.0979378
augmentation part 199.5099489 magnetization 0.0991533
Broyden mixing:
rms(total) = 0.60075E-01 rms(broyden)= 0.60074E-01
rms(prec ) = 0.62848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
23.8959 2.8030 2.7289 2.7289 1.5759 1.5759 1.2809 1.2809 1.2431 0.8715
0.8715 0.6747 0.6747 0.6225 0.5075 0.4392 0.1019 0.3876 0.3182 0.3182
0.3374 0.2940 0.2702 0.2608 0.2465 0.2034 0.1934 0.2150 0.1741 0.1720
0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403986.00263429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.66511520
PAW double counting = 60594.79039515 -58971.37970879
entropy T*S EENTRO = 0.00373599
eigenvalues EBANDS = -2676.58333619
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.15029998 eV
energy without entropy = -403.15403596 energy(sigma->0) = -403.15154531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.3204679E-01 (-0.3458051E-03)
number of electron 666.0000013 magnetization -0.0176824
augmentation part 199.5054687 magnetization 0.1581969
Broyden mixing:
rms(total) = 0.49170E-01 rms(broyden)= 0.49169E-01
rms(prec ) = 0.51245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
23.9905 4.0193 2.5202 2.5202 1.5721 1.5721 1.4391 1.3311 1.3311 0.8985
0.8985 0.6967 0.6967 0.6292 0.6292 0.4806 0.3926 0.1019 0.3502 0.3182
0.3182 0.3087 0.2783 0.2627 0.2528 0.2455 0.2034 0.1934 0.1693 0.1746
0.1721 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403982.60459317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.63293763
PAW double counting = 60595.35033851 -58971.90223615
entropy T*S EENTRO = 0.00427134
eigenvalues EBANDS = -2680.01919788
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.18234677 eV
energy without entropy = -403.18661810 energy(sigma->0) = -403.18377055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11461
total energy-change (2. order) :-0.2903018E-01 (-0.4409589E-03)
number of electron 666.0000013 magnetization 0.0390766
augmentation part 199.5035169 magnetization 0.1626028
Broyden mixing:
rms(total) = 0.33967E-01 rms(broyden)= 0.33966E-01
rms(prec ) = 0.34991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
24.0818 4.7056 2.4595 2.4595 1.5465 1.5465 1.5386 1.4409 1.4409 0.9198
0.9198 0.7101 0.7101 0.6620 0.6620 0.4718 0.4718 0.1019 0.3810 0.3470
0.3181 0.3181 0.3145 0.2714 0.2636 0.2486 0.2463 0.2034 0.1934 0.1742
0.1720 0.1695 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403979.53910399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.60796542
PAW double counting = 60595.25625253 -58971.76493787
entropy T*S EENTRO = 0.00400205
eigenvalues EBANDS = -2683.13168804
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.21137695 eV
energy without entropy = -403.21537900 energy(sigma->0) = -403.21271096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11158
total energy-change (2. order) :-0.3868686E-01 (-0.3034350E-03)
number of electron 666.0000013 magnetization -0.0124924
augmentation part 199.5040618 magnetization 0.0690857
Broyden mixing:
rms(total) = 0.23946E-01 rms(broyden)= 0.23946E-01
rms(prec ) = 0.24593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5655
24.1673 5.9803 2.6253 2.6253 1.5454 1.5454 1.6209 1.4054 1.4054 0.9091
0.9091 0.9233 0.8378 0.6946 0.6946 0.6101 0.4843 0.1019 0.4008 0.3180
0.3180 0.3538 0.3412 0.3021 0.2719 0.2628 0.2492 0.2443 0.2034 0.1934
0.1742 0.1720 0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403977.27004863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.56889108
PAW double counting = 60597.12999775 -58973.63558905
entropy T*S EENTRO = 0.00381178
eigenvalues EBANDS = -2685.40325970
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25006380 eV
energy without entropy = -403.25387558 energy(sigma->0) = -403.25133439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11968
total energy-change (2. order) :-0.1016762E+00 (-0.5884247E-03)
number of electron 666.0000013 magnetization -0.0398411
augmentation part 199.5059359 magnetization 0.0180730
Broyden mixing:
rms(total) = 0.20292E-01 rms(broyden)= 0.20292E-01
rms(prec ) = 0.21174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5868
24.1809 7.3199 2.7193 2.7193 1.5544 1.5544 1.7262 1.4755 1.2279 1.2279
0.8841 0.8841 0.9015 0.6785 0.6785 0.6499 0.4762 0.4762 0.1019 0.3839
0.3578 0.3181 0.3181 0.3211 0.2963 0.2694 0.2632 0.2489 0.2437 0.2034
0.1934 0.1742 0.1720 0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403974.30411412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.46930661
PAW double counting = 60594.97881334 -58971.46037834
entropy T*S EENTRO = 0.00391774
eigenvalues EBANDS = -2688.39541819
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.35173999 eV
energy without entropy = -403.35565773 energy(sigma->0) = -403.35304591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.1089228E+00 (-0.3467860E-03)
number of electron 666.0000013 magnetization -0.0556874
augmentation part 199.5047547 magnetization -0.0152817
Broyden mixing:
rms(total) = 0.12764E-01 rms(broyden)= 0.12763E-01
rms(prec ) = 0.13349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
24.1900 8.9715 2.7685 2.7685 2.0356 1.5596 1.5596 1.3834 1.3834 1.1865
1.1865 0.8708 0.8708 0.6856 0.6856 0.6794 0.5727 0.4944 0.1019 0.4003
0.3677 0.3181 0.3181 0.3405 0.3078 0.2799 0.2649 0.2649 0.2479 0.2439
0.2034 0.1934 0.1742 0.1720 0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403972.78808473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.36490473
PAW double counting = 60595.04770076 -58971.52489662
entropy T*S EENTRO = 0.00385149
eigenvalues EBANDS = -2689.92027136
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.46066277 eV
energy without entropy = -403.46451426 energy(sigma->0) = -403.46194660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11110
total energy-change (2. order) :-0.8398940E-01 (-0.1630281E-03)
number of electron 666.0000013 magnetization -0.0532572
augmentation part 199.5043359 magnetization -0.0235790
Broyden mixing:
rms(total) = 0.95471E-02 rms(broyden)= 0.95468E-02
rms(prec ) = 0.10152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
24.2302 10.0863 2.7988 2.7988 2.2579 1.5621 1.5621 1.4482 1.4482 1.2198
1.2198 0.8802 0.8802 0.6949 0.6949 0.6527 0.6527 0.4892 0.4892 0.1019
0.3889 0.3181 0.3181 0.3556 0.3378 0.3071 0.2735 0.2646 0.2601 0.2478
0.2436 0.2034 0.1934 0.1742 0.1720 0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403972.25328386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.28579376
PAW double counting = 60596.78224503 -58973.27835225
entropy T*S EENTRO = 0.00382538
eigenvalues EBANDS = -2690.44101319
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.54465217 eV
energy without entropy = -403.54847755 energy(sigma->0) = -403.54592730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10560
total energy-change (2. order) :-0.2858019E-01 (-0.4984030E-04)
number of electron 666.0000013 magnetization -0.0229863
augmentation part 199.5038232 magnetization -0.0005632
Broyden mixing:
rms(total) = 0.62211E-02 rms(broyden)= 0.62208E-02
rms(prec ) = 0.66255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
24.2966 10.8963 2.8934 2.8934 2.4913 1.5637 1.5637 1.4451 1.4451 1.2427
1.2427 0.8867 0.8867 0.8487 0.6887 0.6887 0.7073 0.5663 0.4947 0.1019
0.3992 0.3704 0.3486 0.3181 0.3181 0.3157 0.3012 0.2704 0.2641 0.2557
0.2471 0.2433 0.2034 0.1934 0.1742 0.1720 0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403972.28750677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.26093889
PAW double counting = 60597.38633787 -58973.89293973
entropy T*S EENTRO = 0.00386171
eigenvalues EBANDS = -2690.40005728
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.57323237 eV
energy without entropy = -403.57709407 energy(sigma->0) = -403.57451960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10046
total energy-change (2. order) :-0.9979652E-02 (-0.2870580E-04)
number of electron 666.0000013 magnetization 0.0041764
augmentation part 199.5040244 magnetization 0.0145489
Broyden mixing:
rms(total) = 0.41190E-02 rms(broyden)= 0.41188E-02
rms(prec ) = 0.44705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
24.3008 11.2786 2.9374 2.9374 2.6254 1.5624 1.5624 1.5599 1.5599 1.1547
1.1547 1.1096 0.8859 0.8859 0.6893 0.6893 0.6928 0.6154 0.4850 0.4850
0.1019 0.3931 0.3535 0.3535 0.3181 0.3181 0.3094 0.2944 0.2707 0.2639
0.2529 0.2477 0.2432 0.2034 0.1934 0.1742 0.1720 0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403972.65886148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25460235
PAW double counting = 60597.88876489 -58974.40542691
entropy T*S EENTRO = 0.00379253
eigenvalues EBANDS = -2690.02221636
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58321202 eV
energy without entropy = -403.58700455 energy(sigma->0) = -403.58447620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8689
total energy-change (2. order) :-0.2132413E-02 (-0.7682508E-05)
number of electron 666.0000013 magnetization 0.0264038
augmentation part 199.5038123 magnetization 0.0285421
Broyden mixing:
rms(total) = 0.24605E-02 rms(broyden)= 0.24603E-02
rms(prec ) = 0.27565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
24.3016 11.5605 2.9175 2.9175 2.8306 1.5603 1.5603 1.7059 1.7059 1.2927
1.1741 1.1741 0.8853 0.8853 0.6894 0.6894 0.7069 0.7069 0.5414 0.4991
0.1019 0.3998 0.3673 0.3600 0.3181 0.3181 0.3232 0.3040 0.2794 0.2034
0.2676 0.2634 0.2510 0.2468 0.2428 0.1934 0.1742 0.1720 0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403973.04642355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25524441
PAW double counting = 60597.96615943 -58974.48648277
entropy T*S EENTRO = 0.00382995
eigenvalues EBANDS = -2689.63380486
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58534443 eV
energy without entropy = -403.58917438 energy(sigma->0) = -403.58662108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8089
total energy-change (2. order) :-0.1116728E-02 (-0.4226168E-05)
number of electron 666.0000013 magnetization 0.0246051
augmentation part 199.5033697 magnetization 0.0202305
Broyden mixing:
rms(total) = 0.18369E-02 rms(broyden)= 0.18367E-02
rms(prec ) = 0.20222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6261
24.3293 11.7007 3.0475 2.8545 2.8545 2.0471 1.5610 1.5610 1.5346 1.2557
1.2557 1.2918 0.8931 0.8931 0.7620 0.7620 0.6852 0.6852 0.5543 0.5427
0.4990 0.1019 0.3974 0.3699 0.3494 0.3181 0.3181 0.3198 0.3052 0.2034
0.1934 0.2733 0.2640 0.2640 0.2490 0.2426 0.2464 0.1742 0.1720 0.1694
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403973.48674512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25707301
PAW double counting = 60597.59713505 -58974.11826677
entropy T*S EENTRO = 0.00379968
eigenvalues EBANDS = -2689.19558995
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58646116 eV
energy without entropy = -403.59026084 energy(sigma->0) = -403.58772772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6924
total energy-change (2. order) :-0.6425540E-03 (-0.1724597E-05)
number of electron 666.0000013 magnetization 0.0124948
augmentation part 199.5032314 magnetization 0.0079094
Broyden mixing:
rms(total) = 0.13764E-02 rms(broyden)= 0.13763E-02
rms(prec ) = 0.15180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6132
24.3552 11.7652 3.1853 2.7731 2.7731 2.4865 1.5614 1.5614 1.4763 1.3271
1.3271 1.1228 0.8886 0.8886 0.8872 0.8872 0.6828 0.6828 0.6299 0.5501
0.4992 0.1019 0.4021 0.3804 0.3490 0.3490 0.3181 0.3181 0.3099 0.3022
0.2034 0.1934 0.2727 0.2625 0.2625 0.2481 0.2462 0.2422 0.1742 0.1720
0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403973.67962796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25727265
PAW double counting = 60597.47691028 -58974.00085448
entropy T*S EENTRO = 0.00379392
eigenvalues EBANDS = -2689.00073107
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58710371 eV
energy without entropy = -403.59089763 energy(sigma->0) = -403.58836835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6540
total energy-change (2. order) :-0.5741870E-03 (-0.1015911E-05)
number of electron 666.0000013 magnetization 0.0068576
augmentation part 199.5032282 magnetization 0.0046659
Broyden mixing:
rms(total) = 0.88340E-03 rms(broyden)= 0.88316E-03
rms(prec ) = 0.10040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6011
24.3640 11.7842 3.3755 2.7409 2.7409 2.6608 1.5615 1.5615 1.5474 1.3648
1.3648 1.1045 1.1045 0.8772 0.8772 0.7807 0.6860 0.6860 0.6576 0.5595
0.5595 0.4929 0.1019 0.3993 0.3689 0.3558 0.3181 0.3181 0.3243 0.3068
0.2927 0.2034 0.1934 0.2717 0.2633 0.2604 0.2481 0.2423 0.2457 0.1742
0.1720 0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403973.77285728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25713762
PAW double counting = 60597.13626341 -58973.66120510
entropy T*S EENTRO = 0.00378082
eigenvalues EBANDS = -2688.90693031
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58767790 eV
energy without entropy = -403.59145872 energy(sigma->0) = -403.58893817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5490
total energy-change (2. order) :-0.2899376E-03 (-0.5144327E-06)
number of electron 666.0000013 magnetization 0.0042785
augmentation part 199.5031409 magnetization 0.0032563
Broyden mixing:
rms(total) = 0.66086E-03 rms(broyden)= 0.66056E-03
rms(prec ) = 0.75918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
24.3671 11.7965 3.6566 2.7613 2.7613 2.6945 1.5617 1.5617 1.6595 1.3978
1.3978 1.1908 1.1908 0.8850 0.8850 0.7623 0.7623 0.6879 0.6879 0.6436
0.5535 0.4955 0.1019 0.4044 0.3815 0.3657 0.3181 0.3181 0.3449 0.3182
0.3042 0.2034 0.1934 0.2766 0.2691 0.2635 0.2565 0.2479 0.2418 0.2450
0.1742 0.1720 0.1694 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403973.86145796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25756423
PAW double counting = 60596.87529037 -58973.39985639
entropy T*S EENTRO = 0.00379006
eigenvalues EBANDS = -2688.81943110
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58796784 eV
energy without entropy = -403.59175789 energy(sigma->0) = -403.58923119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5683
total energy-change (2. order) :-0.2540681E-03 (-0.6122893E-06)
number of electron 666.0000013 magnetization 0.0051487
augmentation part 199.5029897 magnetization 0.0045142
Broyden mixing:
rms(total) = 0.43913E-03 rms(broyden)= 0.43869E-03
rms(prec ) = 0.50857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6200
24.2263 11.7464 3.9708 2.5744 2.1473 1.5488 1.5488 1.7590 1.7590 1.2813
1.2813 0.9173 0.7678 0.7678 0.7334 0.5736 0.5736 0.5255 0.5255 0.5183
0.1245 0.3865 0.3674 0.3432 0.3335 0.3156 0.3032 0.1670 0.1695 0.1727
0.1718 0.1931 0.2077 0.2747 0.2693 0.2654 0.2420 0.2483 0.2446 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403973.99872410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25848137
PAW double counting = 60596.65535534 -58973.17950723
entropy T*S EENTRO = 0.00379272
eigenvalues EBANDS = -2688.68375296
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58822191 eV
energy without entropy = -403.59201462 energy(sigma->0) = -403.58948614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4737
total energy-change (2. order) :-0.1106090E-03 (-0.2928602E-06)
number of electron 666.0000013 magnetization 0.0051122
augmentation part 199.5029096 magnetization 0.0041243
Broyden mixing:
rms(total) = 0.37535E-03 rms(broyden)= 0.37485E-03
rms(prec ) = 0.42050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6101
24.2198 11.7523 4.1994 2.6333 2.3379 1.5659 1.5659 1.8080 1.8080 1.2738
1.2738 0.9077 0.9077 0.7719 0.7719 0.6280 0.6026 0.5249 0.5249 0.5200
0.1241 0.4020 0.3825 0.3619 0.1670 0.1695 0.1727 0.1720 0.1931 0.2078
0.3370 0.3239 0.3072 0.3018 0.2747 0.2419 0.2442 0.2483 0.2535 0.2678
0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403974.07713047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25914846
PAW double counting = 60596.53591272 -58973.05953443
entropy T*S EENTRO = 0.00379282
eigenvalues EBANDS = -2688.60665456
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58833251 eV
energy without entropy = -403.59212533 energy(sigma->0) = -403.58959679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) :-0.1282501E-03 (-0.2435684E-06)
number of electron 666.0000013 magnetization 0.0022050
augmentation part 199.5027992 magnetization 0.0011895
Broyden mixing:
rms(total) = 0.28274E-03 rms(broyden)= 0.28208E-03
rms(prec ) = 0.31434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6061
24.2470 11.7518 4.3414 2.7983 2.4361 1.8984 1.8984 1.5676 1.5676 1.2978
1.2978 1.0148 1.0148 0.7670 0.7670 0.6411 0.6411 0.5507 0.5309 0.5309
0.5128 0.1220 0.3927 0.3748 0.3586 0.1670 0.1695 0.1726 0.1719 0.3377
0.1931 0.3209 0.2068 0.3062 0.2992 0.2744 0.2418 0.2439 0.2483 0.2527
0.2664 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403974.13242730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25942874
PAW double counting = 60596.57316304 -58973.09728811
entropy T*S EENTRO = 0.00379174
eigenvalues EBANDS = -2688.55126183
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58846076 eV
energy without entropy = -403.59225251 energy(sigma->0) = -403.58972468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.1081691E-03 (-0.1838278E-06)
number of electron 666.0000013 magnetization -0.0003694
augmentation part 199.5027926 magnetization -0.0007248
Broyden mixing:
rms(total) = 0.20846E-03 rms(broyden)= 0.20756E-03
rms(prec ) = 0.23212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6038
24.2910 11.7512 4.5063 3.2015 2.4492 1.9852 1.9852 1.5576 1.5576 1.3272
1.2636 1.2636 0.9887 0.7719 0.7719 0.6878 0.6878 0.5777 0.5318 0.5318
0.5081 0.4410 0.1232 0.3769 0.3732 0.1670 0.1695 0.1727 0.1719 0.1931
0.2075 0.3381 0.3338 0.3140 0.3022 0.2929 0.2744 0.2418 0.2439 0.2483
0.2526 0.2657 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403974.13479589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25941888
PAW double counting = 60596.59297199 -58973.11748845
entropy T*S EENTRO = 0.00379196
eigenvalues EBANDS = -2688.54860038
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58856893 eV
energy without entropy = -403.59236090 energy(sigma->0) = -403.58983292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3879
total energy-change (2. order) :-0.7964380E-04 (-0.1540575E-06)
number of electron 666.0000013 magnetization -0.0003604
augmentation part 199.5028134 magnetization -0.0001437
Broyden mixing:
rms(total) = 0.11451E-03 rms(broyden)= 0.11289E-03
rms(prec ) = 0.12982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5997
24.2862 11.7626 4.6915 3.5133 2.4520 1.9712 1.9712 1.5652 1.5652 1.5997
1.2323 1.2323 0.9144 0.9144 0.7785 0.7785 0.6757 0.6399 0.5617 0.5215
0.5215 0.5259 0.1228 0.3964 0.3848 0.3604 0.1670 0.1695 0.1726 0.1719
0.1932 0.2071 0.3373 0.3336 0.3143 0.3032 0.2882 0.2744 0.2418 0.2439
0.2482 0.2525 0.2640 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403974.12333579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25938232
PAW double counting = 60596.60524589 -58973.13002192
entropy T*S EENTRO = 0.00379255
eigenvalues EBANDS = -2688.55984459
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58864858 eV
energy without entropy = -403.59244112 energy(sigma->0) = -403.58991276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2925
total energy-change (2. order) :-0.2384399E-04 (-0.5455621E-07)
number of electron 666.0000013 magnetization -0.0001856
augmentation part 199.5028173 magnetization -0.0000043
Broyden mixing:
rms(total) = 0.92968E-04 rms(broyden)= 0.90962E-04
rms(prec ) = 0.10530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5723
20.5437 11.0319 4.8253 3.2435 2.3255 2.0748 1.6266 1.6266 1.5589 1.1796
1.1796 1.1350 0.9756 0.7604 0.6588 0.6588 0.5866 0.5866 0.4796 0.4520
0.4227 0.3746 0.3746 0.1940 0.1669 0.1696 0.1721 0.1721 0.3280 0.3327
0.3011 0.3011 0.2875 0.2786 0.2378 0.2414 0.2474 0.2520 0.2641 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403974.11941962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25942183
PAW double counting = 60596.60553589 -58973.13033120
entropy T*S EENTRO = 0.00379194
eigenvalues EBANDS = -2688.56380422
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58867242 eV
energy without entropy = -403.59246436 energy(sigma->0) = -403.58993640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) :-0.1385360E-04 (-0.5379118E-07)
number of electron 666.0000013 magnetization -0.0001743
augmentation part 199.5028148 magnetization -0.0000528
Broyden mixing:
rms(total) = 0.71836E-04 rms(broyden)= 0.69222E-04
rms(prec ) = 0.81102E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
20.8214 11.0353 5.1770 3.1882 2.4434 2.0720 1.6143 1.6143 1.7669 1.2549
1.2549 1.0308 1.0308 0.7589 0.7095 0.7095 0.5999 0.5800 0.5800 0.4557
0.4350 0.3862 0.3738 0.1936 0.1669 0.1697 0.1717 0.1722 0.3491 0.3306
0.3216 0.3013 0.3013 0.2856 0.2781 0.2642 0.2642 0.2377 0.2474 0.2520
0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403974.11385241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25947037
PAW double counting = 60596.59091229 -58973.11563166
entropy T*S EENTRO = 0.00379296
eigenvalues EBANDS = -2688.56951079
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58868627 eV
energy without entropy = -403.59247924 energy(sigma->0) = -403.58995060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) :-0.5931564E-05 (-0.2955533E-07)
number of electron 666.0000013 magnetization -0.0001743
augmentation part 199.5028148 magnetization -0.0000528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54882325
Ewald energy TEWEN = 354739.07713776
-Hartree energ DENC = -403974.10787190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.25950265
PAW double counting = 60596.58399493 -58973.10868890
entropy T*S EENTRO = 0.00379214
eigenvalues EBANDS = -2688.57555409
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58869221 eV
energy without entropy = -403.59248435 energy(sigma->0) = -403.58995625
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.9698 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -74.2172 2 -74.2360 3 -74.2217 4 -74.2230 5 -74.2119
6 -74.1984 7 -74.2231 8 -74.1492 9 -74.2304 10 -74.2355
11 -74.2487 12 -74.2027 13 -74.2442 14 -74.2447 15 -74.2400
16 -74.2269 17 -74.7690 18 -74.7265 19 -74.7484 20 -74.7703
21 -74.7615 22 -74.7046 23 -74.7101 24 -74.7810 25 -74.7724
26 -74.6962 27 -74.7182 28 -74.7516 29 -74.7071 30 -74.7703
31 -74.7673 32 -74.7566 33 -74.7149 34 -74.7527 35 -74.7410
36 -74.7621 37 -74.7550 38 -74.7517 39 -74.7477 40 -74.7482
41 -74.7378 42 -74.7147 43 -74.6672 44 -74.7605 45 -74.7953
46 -74.7434 47 -74.7403 48 -74.7440 49 -74.6545 50 -74.2545
51 -74.2423 52 -74.2564 53 -74.2455 54 -74.2538 55 -74.2654
56 -74.2681 57 -74.2523 58 -74.2513 59 -74.2686 60 -74.2759
61 -74.2505 62 -74.6806 63 -74.2501 64 -74.2540 65 -94.7540
66 -39.0165 67 -38.5666 68 -76.1908 69 -76.6808 70 -74.8439
E-fermi : -0.5860 XC(G=0): -5.0780 alpha+bet : -5.3417
Fermi energy: -0.5860278861
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4911 1.00000
2 -20.2059 1.00000
3 -19.4440 1.00000
4 -11.8394 1.00000
5 -10.1759 1.00000
6 -8.8634 1.00000
7 -8.4107 1.00000
8 -8.3430 1.00000
9 -8.3366 1.00000
10 -8.3343 1.00000
11 -8.3228 1.00000
12 -8.3190 1.00000
13 -8.0262 1.00000
14 -7.6736 1.00000
15 -7.6496 1.00000
16 -7.4073 1.00000
17 -7.4018 1.00000
18 -7.3911 1.00000
19 -7.2881 1.00000
20 -7.2733 1.00000
21 -7.2659 1.00000
22 -7.2566 1.00000
23 -7.2501 1.00000
24 -7.2494 1.00000
25 -7.2482 1.00000
26 -7.2412 1.00000
27 -7.2213 1.00000
28 -7.1200 1.00000
29 -6.9984 1.00000
30 -6.8102 1.00000
31 -6.7927 1.00000
32 -6.7832 1.00000
33 -6.6826 1.00000
34 -6.5296 1.00000
35 -6.5087 1.00000
36 -6.5047 1.00000
37 -6.5017 1.00000
38 -6.5011 1.00000
39 -6.4966 1.00000
40 -6.4945 1.00000
41 -6.4923 1.00000
42 -6.4875 1.00000
43 -6.4852 1.00000
44 -6.4821 1.00000
45 -6.4680 1.00000
46 -6.4616 1.00000
47 -6.4440 1.00000
48 -6.4324 1.00000
49 -6.4039 1.00000
50 -6.3940 1.00000
51 -6.3811 1.00000
52 -6.3433 1.00000
53 -6.3303 1.00000
54 -6.3268 1.00000
55 -6.3185 1.00000
56 -6.3113 1.00000
57 -6.2933 1.00000
58 -6.1532 1.00000
59 -6.1490 1.00000
60 -6.1411 1.00000
61 -6.1273 1.00000
62 -6.1201 1.00000
63 -6.0876 1.00000
64 -6.0202 1.00000
65 -6.0142 1.00000
66 -6.0079 1.00000
67 -6.0017 1.00000
68 -5.9994 1.00000
69 -5.9922 1.00000
70 -5.6906 1.00000
71 -5.6735 1.00000
72 -5.6696 1.00000
73 -5.6562 1.00000
74 -5.6554 1.00000
75 -5.6470 1.00000
76 -5.5985 1.00000
77 -5.5769 1.00000
78 -5.5570 1.00000
79 -5.5260 1.00000
80 -5.5097 1.00000
81 -5.5076 1.00000
82 -5.5017 1.00000
83 -5.5003 1.00000
84 -5.4785 1.00000
85 -5.4712 1.00000
86 -5.4674 1.00000
87 -5.4657 1.00000
88 -5.4540 1.00000
89 -5.4486 1.00000
90 -5.4392 1.00000
91 -5.1369 1.00000
92 -5.0918 1.00000
93 -5.0745 1.00000
94 -5.0556 1.00000
95 -5.0466 1.00000
96 -5.0375 1.00000
97 -5.0219 1.00000
98 -5.0173 1.00000
99 -5.0081 1.00000
100 -5.0050 1.00000
101 -4.9971 1.00000
102 -4.9934 1.00000
103 -4.9892 1.00000
104 -4.9848 1.00000
105 -4.9825 1.00000
106 -4.9740 1.00000
107 -4.9721 1.00000
108 -4.9606 1.00000
109 -4.8948 1.00000
110 -4.8647 1.00000
111 -4.8580 1.00000
112 -4.8488 1.00000
113 -4.8448 1.00000
114 -4.8423 1.00000
115 -4.7670 1.00000
116 -4.6203 1.00000
117 -4.5906 1.00000
118 -4.5851 1.00000
119 -4.5802 1.00000
120 -4.5737 1.00000
121 -4.5706 1.00000
122 -4.5640 1.00000
123 -4.5605 1.00000
124 -4.4982 1.00000
125 -4.4969 1.00000
126 -4.4904 1.00000
127 -4.4737 1.00000
128 -4.4473 1.00000
129 -4.4206 1.00000
130 -4.4188 1.00000
131 -4.4136 1.00000
132 -4.4079 1.00000
133 -4.3976 1.00000
134 -4.3560 1.00000
135 -4.3199 1.00000
136 -4.2798 1.00000
137 -4.2759 1.00000
138 -4.2713 1.00000
139 -4.2690 1.00000
140 -4.2641 1.00000
141 -4.2439 1.00000
142 -4.2374 1.00000
143 -4.2238 1.00000
144 -4.1352 1.00000
145 -4.1300 1.00000
146 -4.1236 1.00000
147 -4.0565 1.00000
148 -4.0447 1.00000
149 -4.0400 1.00000
150 -4.0297 1.00000
151 -4.0196 1.00000
152 -3.9705 1.00000
153 -3.9454 1.00000
154 -3.9288 1.00000
155 -3.9071 1.00000
156 -3.8354 1.00000
157 -3.8164 1.00000
158 -3.8073 1.00000
159 -3.7853 1.00000
160 -3.7802 1.00000
161 -3.7768 1.00000
162 -3.7641 1.00000
163 -3.7283 1.00000
164 -3.7166 1.00000
165 -3.7037 1.00000
166 -3.6886 1.00000
167 -3.6840 1.00000
168 -3.6741 1.00000
169 -3.6660 1.00000
170 -3.6472 1.00000
171 -3.6253 1.00000
172 -3.6086 1.00000
173 -3.6016 1.00000
174 -3.5993 1.00000
175 -3.5988 1.00000
176 -3.5930 1.00000
177 -3.5859 1.00000
178 -3.5817 1.00000
179 -3.5775 1.00000
180 -3.5727 1.00000
181 -3.5717 1.00000
182 -3.5654 1.00000
183 -3.5627 1.00000
184 -3.5564 1.00000
185 -3.5508 1.00000
186 -3.5434 1.00000
187 -3.5337 1.00000
188 -3.5241 1.00000
189 -3.5230 1.00000
190 -3.4885 1.00000
191 -3.4778 1.00000
192 -3.4499 1.00000
193 -3.4413 1.00000
194 -3.4375 1.00000
195 -3.4326 1.00000
196 -3.4190 1.00000
197 -3.4037 1.00000
198 -3.4023 1.00000
199 -3.3773 1.00000
200 -3.3693 1.00000
201 -3.3197 1.00000
202 -3.3138 1.00000
203 -3.3020 1.00000
204 -3.2973 1.00000
205 -3.2831 1.00000
206 -3.2761 1.00000
207 -3.2564 1.00000
208 -3.2529 1.00000
209 -3.2418 1.00000
210 -3.1827 1.00000
211 -3.1041 1.00000
212 -3.0298 1.00000
213 -2.9025 1.00000
214 -2.8760 1.00000
215 -2.8699 1.00000
216 -2.8678 1.00000
217 -2.8601 1.00000
218 -2.8529 1.00000
219 -2.8400 1.00000
220 -2.8339 1.00000
221 -2.8165 1.00000
222 -2.8100 1.00000
223 -2.7988 1.00000
224 -2.7924 1.00000
225 -2.7753 1.00000
226 -2.7610 1.00000
227 -2.7456 1.00000
228 -2.7242 1.00000
229 -2.6810 1.00000
230 -2.6693 1.00000
231 -2.6323 1.00000
232 -2.6181 1.00000
233 -2.6049 1.00000
234 -2.5960 1.00000
235 -2.5919 1.00000
236 -2.5885 1.00000
237 -2.5821 1.00000
238 -2.5315 1.00000
239 -2.5156 1.00000
240 -2.5089 1.00000
241 -2.4966 1.00000
242 -2.4373 1.00000
243 -2.3459 1.00000
244 -2.2751 1.00000
245 -2.2642 1.00000
246 -2.2420 1.00000
247 -2.2263 1.00000
248 -2.2118 1.00000
249 -2.2084 1.00000
250 -2.1962 1.00000
251 -2.1814 1.00000
252 -2.1677 1.00000
253 -2.1419 1.00000
254 -2.1353 1.00000
255 -2.1302 1.00000
256 -2.1212 1.00000
257 -2.1135 1.00000
258 -2.1029 1.00000
259 -2.0980 1.00000
260 -2.0929 1.00000
261 -2.0865 1.00000
262 -2.0801 1.00000
263 -2.0592 1.00000
264 -1.9719 1.00000
265 -1.9554 1.00000
266 -1.9418 1.00000
267 -1.9081 1.00000
268 -1.9028 1.00000
269 -1.8992 1.00000
270 -1.8794 1.00000
271 -1.8626 1.00000
272 -1.8555 1.00000
273 -1.8478 1.00000
274 -1.8412 1.00000
275 -1.8181 1.00000
276 -1.8169 1.00000
277 -1.8098 1.00000
278 -1.7928 1.00000
279 -1.7868 1.00000
280 -1.7786 1.00000
281 -1.7674 1.00000
282 -1.7298 1.00000
283 -1.6854 1.00000
284 -1.6616 1.00000
285 -1.6479 1.00000
286 -1.6341 1.00000
287 -1.6305 1.00000
288 -1.6124 1.00000
289 -1.5760 1.00000
290 -1.5524 1.00000
291 -1.5313 1.00000
292 -1.5071 1.00000
293 -1.4349 1.00000
294 -1.3806 1.00000
295 -1.3325 1.00000
296 -1.3018 1.00000
297 -1.2130 1.00000
298 -1.1764 1.00000
299 -1.1402 1.00000
300 -1.1220 1.00000
301 -1.1113 1.00000
302 -1.1069 1.00000
303 -1.0952 1.00000
304 -1.0682 1.00000
305 -1.0627 1.00000
306 -0.9481 1.00000
307 -0.9178 1.00000
308 -0.9100 1.00000
309 -0.9025 1.00000
310 -0.8921 1.00000
311 -0.8263 1.00000
312 -0.8156 1.00000
313 -0.7945 1.00000
314 -0.7497 1.00002
315 -0.7311 1.00016
316 -0.7209 1.00046
317 -0.6794 1.01200
318 -0.6432 1.03430
319 -0.6230 0.97303
320 -0.5953 0.65381
321 -0.5797 0.39366
322 -0.5671 0.20316
323 -0.5615 0.13538
324 -0.5553 0.07385
325 -0.5447 0.00354
326 -0.5395 -0.01634
327 -0.5367 -0.02364
328 -0.5309 -0.03276
329 -0.5240 -0.03542
330 -0.5223 -0.03511
331 -0.5028 -0.02009
332 -0.4809 -0.00566
333 -0.4750 -0.00369
334 -0.4704 -0.00257
335 -0.3627 -0.00000
336 -0.3159 -0.00000
337 -0.3106 -0.00000
338 -0.3088 -0.00000
339 -0.3067 -0.00000
340 -0.2986 -0.00000
341 -0.2978 -0.00000
342 -0.2929 -0.00000
343 -0.2858 -0.00000
344 -0.2837 -0.00000
345 -0.2808 -0.00000
346 -0.2753 -0.00000
347 -0.2696 -0.00000
348 -0.2611 -0.00000
349 -0.1081 -0.00000
350 -0.0459 -0.00000
351 -0.0313 -0.00000
352 -0.0216 -0.00000
353 0.0310 -0.00000
354 0.0359 -0.00000
355 0.0369 -0.00000
356 0.2831 -0.00000
357 0.3497 -0.00000
358 0.3746 -0.00000
359 0.5623 -0.00000
360 0.9832 0.00000
361 1.4753 0.00000
362 1.4796 0.00000
363 1.4816 0.00000
364 1.4860 0.00000
365 1.4870 0.00000
366 1.4889 0.00000
367 1.7625 0.00000
368 1.7869 0.00000
369 1.8060 0.00000
370 1.8220 0.00000
371 1.8233 0.00000
372 1.8254 0.00000
373 1.8518 0.00000
374 1.9566 0.00000
375 1.9939 0.00000
376 1.9990 0.00000
377 2.0075 0.00000
378 2.0196 0.00000
379 2.0305 0.00000
380 2.0791 0.00000
381 2.1399 0.00000
382 2.1501 0.00000
383 2.2104 0.00000
384 2.3982 0.00000
385 2.4919 0.00000
386 2.5047 0.00000
387 2.5670 0.00000
388 3.0966 0.00000
389 3.1207 0.00000
390 3.1525 0.00000
391 3.1652 0.00000
392 3.2383 0.00000
393 3.3332 0.00000
394 4.0687 0.00000
395 4.1092 0.00000
396 4.1629 0.00000
397 4.1838 0.00000
398 4.2318 0.00000
399 4.5328 0.00000
400 4.6985 0.00000
401 4.8094 0.00000
402 4.9512 0.00000
403 5.0103 0.00000
404 5.0357 0.00000
405 5.0499 0.00000
406 5.0712 0.00000
407 5.1884 0.00000
408 5.2525 0.00000
409 5.3505 0.00000
410 5.4977 0.00000
411 5.5005 0.00000
412 5.5072 0.00000
413 5.6699 0.00000
414 5.7581 0.00000
415 5.7819 0.00000
416 5.8401 0.00000
417 5.9773 0.00000
418 6.0830 0.00000
419 6.1265 0.00000
420 6.1784 0.00000
421 6.2461 0.00000
422 6.2635 0.00000
423 6.2884 0.00000
424 6.2980 0.00000
425 6.4969 0.00000
426 6.5840 0.00000
427 6.6497 0.00000
428 6.7690 0.00000
429 6.7895 0.00000
430 6.8334 0.00000
431 6.8674 0.00000
432 6.8914 0.00000
433 6.9105 0.00000
434 6.9359 0.00000
435 7.2237 0.00000
436 7.3361 0.00000
437 7.4605 0.00000
438 7.4998 0.00000
439 7.5329 0.00000
440 7.5775 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.4911 1.00000
2 -20.2058 1.00000
3 -19.4439 1.00000
4 -11.8393 1.00000
5 -9.9332 1.00000
6 -9.2579 1.00000
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k-point 2 : 0.3333 -0.0000 0.0000
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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) -37.59800
E6 (eV) : -19.8292
E8 (eV) : -17.7688
% E8 : 47.26
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 390142.01619390099.24615************ 73.06550 -266.59002 -196.14295
Hartree400031.52490400036.68682************ 72.25513 -214.28741 -91.53717
E(xc) -2954.94462 -2954.81332 -2973.13624 -0.06776 -0.27903 -0.42653
Local ************************809552.52327 -154.37073 472.42307 272.69888
n-local 335.28282 337.12294 274.20054 -2.11516 0.26570 -0.87330
augment 3333.96923 3329.04422 3440.90313 1.47372 2.11249 0.55595
Kinetic 9714.98744 9718.67188 9993.47047 8.52176 5.93414 16.26586
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.54354 -39.57355 -26.37857 -0.00255 0.02374 -0.00597
-------------------------------------------------------------------------------------
Total -66.20235 -67.19454 -3.43641 -1.24008 -0.39732 0.53477
in kB -34.29659 -34.81061 -1.78026 -0.64243 -0.20584 0.27704
external pressure = -23.63 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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-.271E+01 0.526E-01 0.105E+04 0.268E+01 -.288E-01 -.105E+04 0.281E-01 -.231E-01 -.250E+00 0.221E-03 0.262E-03 -.134E-02
-.183E+01 -.482E+01 0.103E+04 0.173E+01 0.482E+01 -.103E+04 0.107E+00 -.793E-02 -.392E+00 0.226E-03 0.360E-03 -.149E-02
0.940E+00 0.558E+00 0.104E+04 -.922E+00 -.561E+00 -.104E+04 -.153E-01 -.153E-02 -.413E+00 0.115E-03 0.392E-03 -.152E-02
0.104E+01 -.669E+00 0.104E+04 -.104E+01 0.639E+00 -.104E+04 0.119E-01 0.296E-01 -.390E+00 0.171E-03 0.642E-04 -.190E-02
-.170E+01 0.207E+00 0.104E+04 0.165E+01 -.277E+00 -.104E+04 0.473E-01 0.625E-01 -.341E+00 0.317E-03 -.209E-03 -.174E-02
-.124E+01 0.805E-01 0.103E+04 0.124E+01 -.244E+00 -.103E+04 0.108E-01 0.165E+00 -.505E+00 0.353E-03 -.305E-04 -.158E-02
-.148E+01 0.519E+00 0.105E+04 0.150E+01 -.588E+00 -.105E+04 -.112E-01 0.636E-01 -.450E+00 0.200E-03 -.172E-04 -.153E-02
-.116E+01 0.135E+01 0.103E+04 0.111E+01 -.134E+01 -.103E+04 0.587E-01 -.695E-02 -.517E+00 -.201E-03 -.112E-03 -.868E-03
-.277E-01 -.321E+01 0.103E+04 0.661E-01 0.329E+01 -.103E+04 -.388E-01 -.734E-01 -.258E+00 -.234E-03 0.407E-04 -.854E-03
0.275E+01 0.187E+01 0.103E+04 -.274E+01 -.191E+01 -.103E+04 -.565E-02 0.382E-01 -.365E+00 -.134E-03 0.295E-04 -.106E-02
0.260E+01 -.140E+01 0.104E+04 -.254E+01 0.139E+01 -.104E+04 -.553E-01 0.126E-01 -.349E+00 -.220E-03 0.260E-04 -.119E-02
0.913E-01 0.141E+01 0.105E+04 -.562E-01 -.146E+01 -.105E+04 -.277E-01 0.497E-01 -.224E+00 -.313E-03 -.194E-03 -.939E-03
0.480E+00 0.101E+01 0.104E+04 -.482E+00 -.997E+00 -.103E+04 0.374E-02 -.139E-01 -.389E+00 -.276E-03 -.209E-03 -.133E-02
0.236E+01 0.359E+01 0.102E+04 -.241E+01 -.351E+01 -.102E+04 0.415E-01 -.774E-01 -.558E+00 -.187E-03 -.315E-03 -.118E-02
-.405E+00 -.133E+01 0.104E+04 0.415E+00 0.128E+01 -.104E+04 -.947E-02 0.557E-01 -.402E+00 -.255E-03 -.308E-03 -.998E-03
0.154E+02 0.157E+02 -.820E+03 -.150E+02 -.154E+02 0.820E+03 -.455E+00 -.339E+00 -.870E-01 0.562E-03 0.262E-03 -.910E-03
0.171E+02 -.317E+01 -.787E+03 -.171E+02 0.312E+01 0.787E+03 -.275E-01 0.493E-01 0.470E+00 0.345E-03 0.501E-03 -.814E-03
0.656E+01 0.418E+01 -.800E+03 -.646E+01 -.426E+01 0.799E+03 -.102E+00 0.735E-01 0.486E+00 0.143E-03 0.279E-03 -.104E-02
-.555E+01 -.186E+01 -.794E+03 0.554E+01 0.179E+01 0.793E+03 0.183E-01 0.724E-01 0.490E+00 0.206E-03 0.233E-03 -.103E-02
0.144E+00 0.123E+02 -.807E+03 -.181E+00 -.123E+02 0.807E+03 0.481E-01 -.340E-01 0.434E+00 0.389E-03 0.172E-03 -.111E-02
-.889E+01 -.597E+01 -.803E+03 0.884E+01 0.602E+01 0.803E+03 0.636E-01 -.490E-01 0.437E+00 0.120E-03 0.686E-04 -.114E-02
0.355E+01 0.184E+01 -.801E+03 -.361E+01 -.171E+01 0.800E+03 0.640E-01 -.136E+00 0.603E+00 0.241E-03 -.171E-03 -.118E-02
0.370E+01 -.240E+01 -.809E+03 -.369E+01 0.242E+01 0.809E+03 0.926E-03 -.389E-02 0.431E+00 0.487E-03 0.104E-03 -.841E-03
-.182E+02 -.355E+01 -.786E+03 0.181E+02 0.361E+01 0.786E+03 0.184E+00 -.647E-01 0.275E+00 -.441E-03 -.161E-03 -.613E-03
-.580E+01 0.173E+02 -.796E+03 0.552E+01 -.172E+02 0.796E+03 0.273E+00 -.156E+00 0.166E+00 -.179E-03 -.813E-05 -.585E-03
0.617E+01 -.406E+01 -.795E+03 -.610E+01 0.389E+01 0.795E+03 -.872E-01 0.165E+00 0.155E+00 -.115E-03 0.726E-04 -.393E-03
-.143E+02 0.829E+01 -.774E+03 0.142E+02 -.828E+01 0.773E+03 0.521E-01 -.206E-02 0.627E+00 -.506E-03 -.244E-04 -.728E-03
-.468E+01 -.286E+02 -.826E+03 0.460E+01 0.278E+02 0.827E+03 0.955E-01 0.836E+00 -.478E+00 -.432E-03 -.316E-03 -.636E-03
-.103E+01 -.376E+01 -.803E+03 0.111E+01 0.376E+01 0.803E+03 -.687E-01 0.600E-02 0.534E+00 -.380E-03 -.523E-03 -.818E-03
0.866E+01 -.157E+02 -.789E+03 -.860E+01 0.157E+02 0.789E+03 -.508E-01 0.229E-01 0.483E+00 -.196E-03 -.198E-03 -.498E-03
-.360E+01 0.700E+01 -.798E+03 0.361E+01 -.692E+01 0.798E+03 0.438E-02 -.708E-01 0.488E+00 -.239E-03 -.281E-03 -.632E-03
0.448E+02 0.996E+02 -.247E+04 -.449E+02 -.995E+02 0.247E+04 0.130E+00 -.899E-01 -.163E+01 0.181E-03 0.372E-03 -.116E-03
0.274E+02 0.533E+02 -.264E+04 -.275E+02 -.534E+02 0.264E+04 0.123E+00 0.106E+00 0.107E+01 0.313E-03 0.194E-03 0.164E-03
0.800E+02 0.202E+02 -.261E+04 -.801E+02 -.203E+02 0.261E+04 0.124E+00 0.950E-01 0.130E+01 0.418E-03 0.476E-03 0.310E-03
-.228E+02 0.680E+02 -.262E+04 0.228E+02 -.683E+02 0.262E+04 -.660E-01 0.217E+00 0.107E+01 0.218E-03 0.405E-04 -.701E-04
0.792E+02 -.669E+02 -.255E+04 -.798E+02 0.672E+02 0.255E+04 0.609E+00 -.325E+00 0.163E+01 0.164E-03 0.241E-03 0.274E-04
0.146E+02 -.136E+02 -.267E+04 -.147E+02 0.136E+02 0.266E+04 0.755E-01 0.218E-01 0.100E+01 0.215E-03 -.213E-03 -.235E-04
0.292E+02 -.129E+02 -.266E+04 -.292E+02 0.130E+02 0.266E+04 -.304E-02 -.374E-01 0.104E+01 0.533E-03 0.316E-03 0.130E-03
-.793E+01 0.143E+02 -.267E+04 0.795E+01 -.142E+02 0.267E+04 0.759E-03 -.117E+00 0.104E+01 0.535E-03 0.579E-04 0.790E-04
0.179E+02 0.110E+01 -.267E+04 -.179E+02 -.104E+01 0.267E+04 -.181E-01 -.680E-01 0.100E+01 -.850E-04 -.229E-03 0.458E-03
-.125E+02 0.936E+01 -.266E+04 0.126E+02 -.933E+01 0.266E+04 -.550E-01 -.220E-01 0.979E+00 -.167E-03 0.160E-03 0.337E-03
-.219E+02 0.111E+02 -.266E+04 0.219E+02 -.113E+02 0.266E+04 -.266E-01 0.167E+00 0.936E+00 -.444E-03 -.334E-03 0.166E-03
-.903E+02 0.432E+02 -.254E+04 0.913E+02 -.441E+02 0.254E+04 -.101E+01 0.917E+00 0.173E+01 -.474E-03 -.128E-04 0.133E-03
-.209E+02 -.369E+02 -.265E+04 0.211E+02 0.372E+02 0.265E+04 -.139E+00 -.347E+00 0.112E+01 -.330E-03 -.197E-03 0.242E-03
-.472E+02 -.105E+03 -.246E+04 0.474E+02 0.106E+03 0.246E+04 -.203E+00 -.146E+01 0.113E+01 -.529E-03 -.190E-03 0.298E-04
0.137E+02 -.636E+02 -.265E+04 -.140E+02 0.640E+02 0.265E+04 0.250E+00 -.398E+00 0.116E+01 -.401E-03 -.538E-03 0.188E-03
-.631E+02 -.183E+02 -.262E+04 0.636E+02 0.184E+02 0.262E+04 -.483E+00 -.681E-01 0.134E+01 -.153E-03 -.159E-03 0.207E-03
-.944E+02 0.171E+03 -.183E+04 0.962E+02 -.181E+03 0.184E+04 -.174E+01 0.113E+02 -.518E+01 -.273E-04 0.127E-03 0.197E-03
0.531E+02 -.486E+02 -.234E+03 -.590E+02 0.558E+02 0.230E+03 0.518E+01 -.632E+01 0.364E+01 0.575E-05 -.137E-04 -.314E-04
-.556E+02 0.452E+02 -.208E+03 0.589E+02 -.472E+02 0.205E+03 -.429E+01 0.251E+01 0.511E+01 -.982E-05 0.746E-05 0.111E-04
0.251E+03 -.725E+02 -.188E+04 -.291E+03 0.848E+02 0.190E+04 0.406E+02 -.125E+02 -.217E+02 -.889E-04 0.169E-03 0.265E-03
-.177E+03 -.163E+03 -.193E+04 0.199E+03 0.187E+03 0.194E+04 -.232E+02 -.252E+02 -.109E+02 -.129E-03 0.563E-04 0.169E-03
-.119E+02 0.853E+02 -.151E+04 0.136E+02 -.102E+03 0.156E+04 -.125E-01 0.154E+02 -.458E+02 0.270E-05 -.472E-04 -.364E-03
-----------------------------------------------------------------------------------------------
-.161E+02 0.154E+02 0.765E+02 0.243E-12 -.142E-12 -.177E-10 0.161E+02 -.154E+02 -.764E+02 -.240E-03 0.293E-03 -.431E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.15161 6.43012 0.20771 -0.007409 -0.001761 0.000719
9.76116 8.82862 0.21879 -0.003310 -0.003612 0.013010
8.37757 6.42539 0.22514 -0.002133 -0.002365 0.025915
6.99568 8.83014 0.21106 -0.001626 -0.004578 0.008306
12.53918 4.02258 0.19869 -0.004707 -0.001022 -0.013328
11.15781 1.62224 0.19034 -0.002768 -0.003251 -0.017512
9.76127 4.02751 0.21084 -0.003668 -0.004947 -0.006327
2.83023 1.62507 0.18004 -0.002854 -0.005119 -0.015346
15.30802 8.82818 0.20926 -0.001470 -0.006086 -0.011590
13.92184 6.42728 0.20896 -0.001849 -0.003905 -0.006042
12.53626 8.82731 0.21292 -0.005760 -0.004838 -0.007996
5.60539 6.42672 0.21199 -0.000670 -0.000648 0.005173
8.37542 1.62522 0.22039 -0.003686 -0.002304 -0.004242
6.99273 4.02595 0.23611 -0.001922 -0.002890 0.004715
5.60358 1.62761 0.21884 -0.002320 -0.003343 -0.001634
4.21978 4.02358 0.21360 -0.001163 -0.002047 -0.003934
12.53022 7.23332 2.50590 0.003103 0.001836 -0.001542
11.14425 4.83383 2.48773 -0.001160 0.000702 -0.003036
9.75470 7.22995 2.52447 0.006372 -0.000403 0.020192
2.83351 4.82941 2.49976 0.002766 -0.004432 -0.000976
5.60773 0.02891 2.50735 0.007849 -0.000528 0.007341
4.21823 2.42543 2.50231 -0.002550 -0.007979 -0.009759
2.83506 0.02055 2.51832 0.004902 0.001362 0.004474
1.45464 2.42229 2.49014 0.005780 -0.005499 -0.016255
8.37397 4.83191 2.53684 0.006876 -0.004378 0.010487
6.99452 7.22933 2.51963 -0.000562 0.004734 0.008842
5.60580 4.83077 2.52345 -0.004886 -0.001338 0.003464
4.22123 7.23167 2.50131 0.002117 -0.000077 -0.000155
9.76336 2.42916 2.48905 0.007674 0.000999 -0.013616
8.37559 0.03170 2.50972 0.002480 -0.001694 -0.003922
6.98825 2.43552 2.53697 -0.001513 -0.000792 0.005023
0.06331 0.02818 2.49892 -0.000213 0.000023 -0.004311
5.62961 3.25842 4.81655 -0.000800 -0.006796 0.006602
4.21685 5.63976 4.75737 0.002144 -0.003331 -0.001353
2.84916 3.23616 4.75372 0.000048 -0.004221 -0.012259
12.53726 5.63200 4.74667 0.009289 0.002692 -0.005976
6.98794 0.84077 4.77101 0.011559 -0.001628 -0.005418
11.14538 8.04762 4.76375 0.016308 -0.002149 0.003830
4.22236 0.84746 4.75789 0.009573 -0.009307 0.007017
13.91853 8.04066 4.76157 0.011206 0.008637 -0.016267
9.76675 5.63754 4.77563 0.025315 -0.011576 -0.009270
8.37618 3.24102 4.79033 -0.001097 -0.005691 -0.003022
6.99568 5.63163 4.80494 -0.016702 -0.010471 -0.004779
11.16317 3.23059 4.72846 0.010010 0.005076 -0.014227
8.37305 8.00837 4.82972 0.008764 0.019667 -0.013097
1.45806 0.83617 4.75448 0.009277 0.002029 -0.010548
5.60477 8.04296 4.75670 0.008116 0.007494 -0.000684
9.76706 0.84304 4.75291 0.012088 0.002544 -0.016896
7.02067 4.05729 7.20366 0.015558 0.049263 0.022487
5.61516 1.65359 7.07715 0.002798 -0.016784 0.001317
4.22942 4.05241 7.06642 -0.006588 -0.003391 -0.001774
8.39357 1.63540 7.05991 0.012601 -0.002540 -0.016350
5.58845 6.46885 7.04374 0.000321 0.004256 0.003280
15.30472 8.85031 7.06156 0.020163 0.016220 -0.010852
13.92773 6.45155 7.05643 0.007033 0.006537 -0.005340
12.54208 8.85822 7.06703 0.022962 -0.002041 -0.003146
2.84548 1.65941 7.06382 0.016309 -0.000640 0.002883
12.55843 4.04745 7.05052 -0.000648 0.008176 -0.008572
11.16269 1.63982 7.05656 0.019189 0.009836 -0.014442
9.82483 4.01637 7.00679 -0.001041 0.009245 0.012523
9.78467 8.88602 7.06831 0.022607 0.002055 0.018088
8.40609 6.51004 7.12724 0.007767 -0.089628 0.203162
6.98241 8.87933 7.06748 0.012563 0.016337 0.007085
11.18262 6.45573 7.03513 0.014985 -0.005906 -0.001293
7.50362 4.61784 9.36953 0.024803 1.066923 0.145380
6.74856 3.92020 11.84001 -0.741480 0.809171 -0.485494
7.87680 2.92098 11.50256 -0.963423 0.489279 1.286975
6.24887 5.01456 10.05194 0.364894 -0.153958 -0.257879
8.45182 5.88956 9.15839 -0.647356 -0.717131 -0.138856
7.28563 3.25065 12.25455 1.689165 -1.418069 -0.638975
-----------------------------------------------------------------------------------
total drift: -0.000244 0.000044 -0.000011
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -441.1866873617 eV
energy without entropy= -441.1904795024 energy(sigma->0) = -441.18795141
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.0 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.374 0.213 7.204 7.791
2 0.375 0.214 7.202 7.791
3 0.376 0.213 7.201 7.791
4 0.374 0.214 7.203 7.791
5 0.374 0.213 7.205 7.792
6 0.373 0.212 7.206 7.791
7 0.375 0.213 7.203 7.791
8 0.373 0.210 7.209 7.793
9 0.375 0.214 7.203 7.791
10 0.375 0.214 7.203 7.791
11 0.376 0.214 7.200 7.790
12 0.374 0.212 7.205 7.791
13 0.376 0.214 7.201 7.791
14 0.376 0.214 7.200 7.791
15 0.376 0.214 7.202 7.791
16 0.375 0.213 7.203 7.792
17 0.366 0.273 7.195 7.834
18 0.364 0.272 7.200 7.837
19 0.365 0.272 7.197 7.834
20 0.366 0.274 7.195 7.834
21 0.366 0.274 7.196 7.836
22 0.364 0.270 7.202 7.835
23 0.364 0.270 7.201 7.836
24 0.366 0.273 7.192 7.831
25 0.366 0.273 7.194 7.833
26 0.363 0.270 7.203 7.836
27 0.364 0.271 7.200 7.835
28 0.365 0.273 7.197 7.835
29 0.364 0.271 7.202 7.837
30 0.366 0.274 7.195 7.835
31 0.366 0.272 7.195 7.833
32 0.366 0.273 7.196 7.835
33 0.365 0.271 7.202 7.838
34 0.366 0.274 7.198 7.838
35 0.366 0.273 7.199 7.837
36 0.366 0.273 7.197 7.837
37 0.366 0.274 7.198 7.837
38 0.365 0.273 7.198 7.837
39 0.365 0.272 7.198 7.835
40 0.365 0.272 7.198 7.835
41 0.366 0.274 7.200 7.840
42 0.366 0.272 7.203 7.841
43 0.364 0.269 7.207 7.840
44 0.366 0.274 7.198 7.839
45 0.368 0.274 7.190 7.832
46 0.365 0.272 7.198 7.836
47 0.365 0.273 7.199 7.837
48 0.365 0.272 7.199 7.835
49 0.383 0.256 7.215 7.854
50 0.375 0.215 7.205 7.795
51 0.374 0.213 7.208 7.794
52 0.375 0.215 7.208 7.798
53 0.372 0.212 7.215 7.799
54 0.376 0.216 7.202 7.795
55 0.376 0.216 7.201 7.794
56 0.377 0.216 7.201 7.793
57 0.376 0.215 7.202 7.793
58 0.376 0.216 7.203 7.795
59 0.377 0.217 7.201 7.795
60 0.372 0.214 7.224 7.810
61 0.376 0.215 7.206 7.796
62 0.361 0.248 7.159 7.768
63 0.375 0.214 7.206 7.796
64 0.374 0.213 7.210 7.797
65 1.180 1.843 0.356 3.378
66 0.162 0.006 0.000 0.169
67 0.147 0.005 0.000 0.152
68 1.296 2.811 0.018 4.124
69 1.293 2.769 0.013 4.075
70 1.254 2.918 0.015 4.187
--------------------------------------------------
tot 29.01 25.99 461.26 516.26
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): 4670.817
User time (sec): 3664.009
System time (sec): 1006.808
Elapsed time (sec): 4675.787
Maximum memory used (kb): 210744.
Average memory used (kb): N/A
Minor page faults: 231171
Major page faults: 0
Voluntary context switches: 3205