iterations/neb0_image03_iter9_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
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 2024.09.17 16:00:15
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
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 = 60
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 = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| 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 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
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
-----------------------------------------------------------------------------
| |
| ----> 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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (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 0.661 0.663 0.001- 11 2.77 2 2.77 3 2.77 7 2.77 5 2.77 10 2.77 18 2.78 17 2.78
19 2.78
2 0.411 0.913 0.001- 1 2.77 3 2.77 4 2.77 8 2.77 11 2.77 15 2.77 23 2.79 21 2.79
19 2.79
3 0.411 0.663 0.001- 14 2.77 7 2.77 1 2.77 2 2.77 4 2.77 12 2.77 19 2.78 25 2.78
26 2.78
4 0.161 0.913 0.001- 9 2.77 6 2.77 8 2.77 12 2.77 2 2.77 3 2.77 23 2.78 32 2.78
26 2.78
5 0.911 0.413 0.001- 8 2.77 16 2.77 7 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.79
6 0.911 0.163 0.001- 4 2.77 13 2.77 9 2.77 8 2.77 7 2.77 5 2.77 29 2.78 32 2.78
24 2.79
7 0.661 0.413 0.001- 6 2.77 5 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.78 29 2.78
25 2.78
8 0.161 0.163 0.001- 5 2.77 6 2.77 4 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.79
22 2.79
9 0.911 0.913 0.001- 12 2.77 4 2.77 10 2.77 13 2.77 6 2.77 11 2.77 30 2.78 32 2.78
28 2.78
10 0.911 0.663 0.001- 12 2.77 9 2.77 16 2.77 11 2.77 1 2.77 5 2.77 28 2.78 17 2.78
20 2.78
11 0.661 0.913 0.001- 13 2.77 9 2.77 10 2.77 1 2.77 15 2.77 2 2.77 30 2.78 21 2.78
17 2.78
12 0.161 0.663 0.001- 10 2.77 9 2.77 16 2.77 4 2.77 3 2.77 14 2.77 28 2.78 26 2.78
27 2.78
13 0.661 0.163 0.001- 11 2.77 6 2.77 9 2.77 15 2.77 7 2.77 14 2.77 29 2.78 30 2.78
31 2.79
14 0.411 0.413 0.001- 15 2.77 3 2.77 16 2.77 7 2.77 13 2.77 12 2.77 25 2.78 31 2.78
27 2.79
15 0.411 0.163 0.001- 14 2.77 13 2.77 11 2.77 16 2.77 2 2.77 8 2.77 21 2.78 31 2.78
22 2.79
16 0.161 0.413 0.001- 10 2.77 12 2.77 5 2.77 14 2.77 8 2.77 15 2.77 20 2.78 22 2.78
27 2.78
17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.76 28 2.77 20 2.77 30 2.77 18 2.77 19 2.77
21 2.77 10 2.78 11 2.78 1 2.78
18 0.745 0.496 0.080- 36 2.76 41 2.76 44 2.77 24 2.77 17 2.77 29 2.77 19 2.77 20 2.77
25 2.77 5 2.78 7 2.78 1 2.78
19 0.495 0.746 0.080- 38 2.76 45 2.76 41 2.77 18 2.77 25 2.77 21 2.77 23 2.77 26 2.77
17 2.77 3 2.78 1 2.78 2 2.79
20 0.995 0.496 0.080- 36 2.76 34 2.77 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 35 2.77
18 2.77 16 2.78 10 2.78 5 2.79
21 0.495 0.996 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 11 2.78 15 2.78 2 2.79
22 0.245 0.247 0.080- 35 2.76 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 23 2.77
21 2.77 16 2.78 15 2.79 8 2.79
23 0.245 0.996 0.080- 46 2.76 39 2.76 45 2.77 32 2.77 21 2.77 24 2.77 19 2.77 22 2.77
26 2.77 4 2.78 8 2.78 2 2.79
24 0.995 0.247 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 18 2.77 20 2.77 23 2.77 29 2.77
32 2.78 5 2.78 8 2.79 6 2.79
25 0.495 0.496 0.080- 41 2.76 42 2.76 43 2.77 31 2.77 26 2.77 19 2.77 27 2.77 29 2.77
18 2.77 14 2.78 3 2.78 7 2.78
26 0.245 0.746 0.080- 45 2.76 47 2.76 32 2.77 27 2.77 28 2.77 25 2.77 19 2.77 43 2.77
23 2.77 12 2.78 3 2.78 4 2.78
27 0.245 0.496 0.080- 34 2.76 43 2.77 20 2.77 28 2.77 22 2.77 26 2.77 31 2.77 25 2.77
33 2.77 12 2.78 16 2.78 14 2.79
28 0.995 0.746 0.080- 40 2.76 47 2.76 20 2.77 27 2.77 17 2.77 26 2.77 32 2.77 30 2.77
34 2.77 12 2.78 10 2.78 9 2.78
29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.76 18 2.77 25 2.77 30 2.77 31 2.77 24 2.77
32 2.77 6 2.78 13 2.78 7 2.78
30 0.745 0.996 0.080- 37 2.76 40 2.76 48 2.76 32 2.77 17 2.77 21 2.77 29 2.77 28 2.77
31 2.77 9 2.78 11 2.78 13 2.78
31 0.495 0.247 0.080- 42 2.76 37 2.76 33 2.77 25 2.77 22 2.77 27 2.77 21 2.77 29 2.77
30 2.77 15 2.78 14 2.78 13 2.79
32 0.995 0.996 0.080- 46 2.76 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 28 2.77 29 2.77
24 2.78 9 2.78 4 2.78 6 2.78
33 0.328 0.329 0.158- 35 2.76 34 2.77 22 2.77 31 2.77 43 2.77 27 2.77 37 2.77 42 2.77
39 2.77 49 2.80 50 2.80 51 2.81
34 0.079 0.579 0.158- 27 2.76 35 2.77 33 2.77 20 2.77 47 2.77 43 2.77 28 2.77 40 2.77
36 2.78 55 2.80 53 2.80 51 2.82
35 0.079 0.329 0.158- 33 2.76 22 2.76 34 2.77 24 2.77 36 2.77 20 2.77 39 2.77 46 2.78
44 2.78 51 2.79 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.76 44 2.77 41 2.77 35 2.77 38 2.77 34 2.78
40 2.78 55 2.79 58 2.81 64 2.81
37 0.579 0.079 0.157- 30 2.76 21 2.76 31 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.81 52 2.81
38 0.578 0.829 0.157- 19 2.76 17 2.76 21 2.77 36 2.77 40 2.77 39 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.828 0.829 0.157- 17 2.76 28 2.76 30 2.76 47 2.77 37 2.77 38 2.77 48 2.77 34 2.77
36 2.78 55 2.80 54 2.80 56 2.81
41 0.578 0.579 0.157- 25 2.76 18 2.76 42 2.77 19 2.77 44 2.77 36 2.77 43 2.77 38 2.77
45 2.78 62 2.80 64 2.80 60 2.82
42 0.579 0.329 0.157- 29 2.76 31 2.76 25 2.76 41 2.77 48 2.77 37 2.77 44 2.77 43 2.77
33 2.77 49 2.79 60 2.82 52 2.83
43 0.328 0.579 0.158- 27 2.77 25 2.77 34 2.77 47 2.77 33 2.77 41 2.77 45 2.77 42 2.77
26 2.77 53 2.80 49 2.81 62 2.81
44 0.828 0.329 0.157- 24 2.76 29 2.76 18 2.77 48 2.77 46 2.77 42 2.77 41 2.77 36 2.77
35 2.78 58 2.80 59 2.81 60 2.81
45 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 43 2.77 47 2.77 38 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.078 0.079 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.078 0.829 0.157- 28 2.76 26 2.76 34 2.77 43 2.77 32 2.77 40 2.77 45 2.77 46 2.77
48 2.78 53 2.79 54 2.80 63 2.80
48 0.828 0.079 0.157- 32 2.76 30 2.76 29 2.76 44 2.77 42 2.77 37 2.77 46 2.77 40 2.77
47 2.78 54 2.80 59 2.80 52 2.81
49 0.415 0.410 0.237- 52 2.75 60 2.76 50 2.78 62 2.78 42 2.79 33 2.80 51 2.80 53 2.81
43 2.81
50 0.413 0.160 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 39 2.79 37 2.79
33 2.80
51 0.162 0.410 0.237- 57 2.77 58 2.77 50 2.78 35 2.79 55 2.79 49 2.80 53 2.80 33 2.81
34 2.82
52 0.662 0.161 0.237- 49 2.75 54 2.76 59 2.77 60 2.77 56 2.77 50 2.77 48 2.81 37 2.81
42 2.83
53 0.162 0.664 0.237- 68 2.64 63 2.76 54 2.77 62 2.78 47 2.79 55 2.80 43 2.80 34 2.80
51 2.80 49 2.81
54 0.911 0.913 0.236- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.78 63 2.78 47 2.80 48 2.80
40 2.80
55 0.910 0.663 0.236- 64 2.75 56 2.75 58 2.78 54 2.78 36 2.79 51 2.79 34 2.80 53 2.80
40 2.80
56 0.662 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.81
37 2.81
57 0.162 0.160 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.80
58 0.911 0.411 0.236- 60 2.76 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.161 0.237- 58 2.77 57 2.77 54 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 49 2.76 58 2.76 59 2.77 64 2.77 52 2.77 62 2.77 44 2.81 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.33 64 2.76 61 2.76 60 2.77 63 2.78 53 2.78 49 2.78 41 2.80
43 2.81 45 2.81
63 0.162 0.912 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.662 0.662 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.563 0.346 0.320- 66 2.13
66 0.440 0.566 0.310- 69 1.04 65 2.13 62 2.33
67 0.252 0.494 0.325- 70 0.97 68 1.47
68 0.119 0.625 0.323- 70 0.94 67 1.47 53 2.64
69 0.428 0.510 0.337- 66 1.04
70 0.157 0.531 0.314- 68 0.94 67 0.97
71 0.613 0.382 0.377-
72 0.300 0.522 0.388-
73 0.456 0.458 0.391-
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 : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.661392140 0.663124740 0.001348940
0.411370900 0.913105690 0.001286620
0.411396010 0.663064580 0.001384090
0.161310710 0.913145420 0.001374950
0.911413410 0.413061010 0.001377700
0.911365740 0.163070670 0.001392220
0.661413920 0.413085510 0.001373770
0.161304790 0.163122550 0.001354920
0.911412920 0.913085390 0.001466800
0.911439830 0.663140360 0.001436650
0.661426130 0.913104950 0.001383150
0.161254190 0.663163900 0.001449310
0.661446500 0.163029870 0.001390950
0.411383920 0.413097860 0.001388240
0.411422900 0.163143830 0.001385830
0.161332940 0.413158720 0.001395610
0.744895520 0.746307180 0.079776980
0.744781810 0.496389480 0.079761280
0.494749130 0.746354760 0.079799710
0.994862500 0.496469710 0.079841800
0.494715230 0.996408710 0.079761580
0.244636250 0.246616730 0.079836380
0.244699480 0.996445800 0.079743550
0.994801770 0.246556130 0.079862750
0.494637660 0.496399000 0.079802060
0.244654030 0.746302480 0.079788670
0.244580970 0.496469930 0.079868780
0.994820530 0.746184270 0.079782640
0.744714040 0.246429720 0.079767010
0.744815730 0.996314820 0.079767060
0.494597270 0.246519640 0.079835690
0.994821860 0.996208120 0.079790820
0.328174070 0.329349270 0.157675020
0.078645210 0.578988120 0.157650850
0.078824600 0.329442630 0.157635270
0.828345270 0.578835060 0.157142520
0.578581870 0.079334810 0.157205220
0.578441390 0.828970470 0.157247440
0.328360500 0.078973830 0.157230940
0.828326520 0.829240640 0.157078630
0.578490220 0.578667090 0.157310230
0.578548880 0.329107840 0.157103420
0.328309760 0.579119970 0.157628530
0.828462560 0.328873540 0.157207760
0.328251370 0.829153750 0.157232540
0.078041060 0.079232910 0.157115380
0.078437490 0.828745430 0.157424860
0.828236810 0.079413930 0.157247020
0.414706950 0.410215230 0.236525450
0.412987370 0.160024330 0.236315380
0.161655940 0.410485510 0.237026850
0.662422370 0.161423180 0.237032890
0.161527960 0.663506260 0.236585710
0.911066870 0.912600780 0.236439910
0.909721310 0.662680420 0.236057240
0.661811350 0.911627660 0.236527940
0.162234220 0.160418650 0.236352300
0.911218960 0.411439760 0.236442980
0.912242290 0.161479410 0.236622040
0.662728410 0.411271100 0.237064270
0.412325540 0.911204550 0.236565670
0.413152460 0.662087880 0.236791620
0.162386690 0.912139490 0.236448660
0.661925500 0.661598280 0.236667580
0.563411240 0.346322640 0.319923410
0.439531110 0.565680910 0.309976980
0.252496510 0.493651320 0.324600710
0.119109240 0.624978570 0.323296440
0.427653100 0.510483200 0.336989720
0.157175650 0.530989810 0.314355670
0.613493970 0.382066260 0.376784160
0.300489980 0.522299180 0.387549690
0.456340890 0.458114240 0.390725950
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
71 71
72 72
73 73
----------------------------------------------------------------------------------------
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)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
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= 448
number of dos NEDOS = 301 number of ions NIONS = 73
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 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 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 = 0.63E+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 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 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 = 674.0000 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 = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
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 = T correct potential (dipole corrections)
IDIPOL = 3 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 111
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
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 0.01735833 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)
0.66139214 0.66312474 0.00134894
0.41137090 0.91310569 0.00128662
0.41139601 0.66306458 0.00138409
0.16131071 0.91314542 0.00137495
0.91141341 0.41306101 0.00137770
0.91136574 0.16307067 0.00139222
0.66141392 0.41308551 0.00137377
0.16130479 0.16312255 0.00135492
0.91141292 0.91308539 0.00146680
0.91143983 0.66314036 0.00143665
0.66142613 0.91310495 0.00138315
0.16125419 0.66316390 0.00144931
0.66144650 0.16302987 0.00139095
0.41138392 0.41309786 0.00138824
0.41142290 0.16314383 0.00138583
0.16133294 0.41315872 0.00139561
0.74489552 0.74630718 0.07977698
0.74478181 0.49638948 0.07976128
0.49474913 0.74635476 0.07979971
0.99486250 0.49646971 0.07984180
0.49471523 0.99640871 0.07976158
0.24463625 0.24661673 0.07983638
0.24469948 0.99644580 0.07974355
0.99480177 0.24655613 0.07986275
0.49463766 0.49639900 0.07980206
0.24465403 0.74630248 0.07978867
0.24458097 0.49646993 0.07986878
0.99482053 0.74618427 0.07978264
0.74471404 0.24642972 0.07976701
0.74481573 0.99631482 0.07976706
0.49459727 0.24651964 0.07983569
0.99482186 0.99620812 0.07979082
0.32817407 0.32934927 0.15767502
0.07864521 0.57898812 0.15765085
0.07882460 0.32944263 0.15763527
0.82834527 0.57883506 0.15714252
0.57858187 0.07933481 0.15720522
0.57844139 0.82897047 0.15724744
0.32836050 0.07897383 0.15723094
0.82832652 0.82924064 0.15707863
0.57849022 0.57866709 0.15731023
0.57854888 0.32910784 0.15710342
0.32830976 0.57911997 0.15762853
0.82846256 0.32887354 0.15720776
0.32825137 0.82915375 0.15723254
0.07804106 0.07923291 0.15711538
0.07843749 0.82874543 0.15742486
0.82823681 0.07941393 0.15724702
0.41470695 0.41021523 0.23652545
0.41298737 0.16002433 0.23631538
0.16165594 0.41048551 0.23702685
0.66242237 0.16142318 0.23703289
0.16152796 0.66350626 0.23658571
0.91106687 0.91260078 0.23643991
0.90972131 0.66268042 0.23605724
0.66181135 0.91162766 0.23652794
0.16223422 0.16041865 0.23635230
0.91121896 0.41143976 0.23644298
0.91224229 0.16147941 0.23662204
0.66272841 0.41127110 0.23706427
0.41232554 0.91120455 0.23656567
0.41315246 0.66208788 0.23679162
0.16238669 0.91213949 0.23644866
0.66192550 0.66159828 0.23666758
0.56341124 0.34632264 0.31992341
0.43953111 0.56568091 0.30997698
0.25249651 0.49365132 0.32460071
0.11910924 0.62497857 0.32329644
0.42765310 0.51048320 0.33698972
0.15717565 0.53098981 0.31435567
0.61349397 0.38206626 0.37678416
0.30048998 0.52229918 0.38754969
0.45634089 0.45811424 0.39072595
position of ions in cartesian coordinates (Angst):
11.00878625 6.36701636 0.03918996
9.62258270 8.76721756 0.03737941
8.23677089 6.36643873 0.04021115
6.85041085 8.76759903 0.03994561
12.39453125 3.96602034 0.04002551
11.00819398 1.56572898 0.04044735
9.62294794 3.96625558 0.03991133
2.69263151 1.56622711 0.03936369
15.16638558 8.76702264 0.04261408
13.78112635 6.36716633 0.04173815
12.39491570 8.76721045 0.04018384
5.46402435 6.36739235 0.04210595
8.23713841 1.56533724 0.04041045
6.85095903 3.96637416 0.04033172
5.46578372 1.56643143 0.04026170
4.07900642 3.96695851 0.04054584
12.39569743 7.16569558 2.31771368
11.00903066 4.76610168 2.31725755
9.62261341 7.16615243 2.31837404
13.78209478 4.76687201 2.31959685
11.00839894 9.56705454 2.31726627
4.07936474 2.36789952 2.31943939
8.23670515 9.56741066 2.31674245
12.39603823 2.36731767 2.32020550
8.23576048 4.76619309 2.31844231
6.84954446 7.16565046 2.31805330
5.46380039 4.76687412 2.32038069
15.16590945 7.16451546 2.31787811
9.62264006 2.36610394 2.31742402
13.78071747 9.56615305 2.31742548
6.85011913 2.36696731 2.31941934
16.55191872 9.56512857 2.31811576
5.46416376 3.16225902 4.58083961
4.08152276 5.55917553 4.58013742
2.70016888 3.16315542 4.57968478
12.39252319 5.55770592 4.56536921
6.85446730 0.76173607 4.56719079
11.00847704 7.95939018 4.56841738
4.07828715 0.75827011 4.56793802
13.78042594 7.96198422 4.56351305
9.62147433 5.55609315 4.57024159
8.23870566 3.15994092 4.56423326
6.85025934 5.56044150 4.57948897
11.00817458 3.15769128 4.56726458
8.23566154 7.96114994 4.56798450
1.30445697 0.76075767 4.56458072
5.46373676 7.95722945 4.57357186
9.62280502 0.76249574 4.56840518
6.87182141 3.93869648 6.87163478
5.46583605 1.53647944 6.86553174
4.06776868 3.94129158 6.88620166
8.23905118 1.54991055 6.88637714
5.46895747 6.37067953 6.87338548
15.15986255 8.76236964 6.86914964
13.75952363 6.36275020 6.85803215
12.39099731 8.75302620 6.87170712
2.68794707 1.54026551 6.86660435
12.38338808 3.95045385 6.86923883
11.00909113 1.55045044 6.87444095
9.62746347 3.94883445 6.88728880
9.62262782 8.74896369 6.87280327
8.25083019 6.35706091 6.87936766
6.85676381 8.75794055 6.86940384
11.00623771 6.35235999 6.87576400
8.16630554 3.32522945 9.29454666
8.00886047 5.43140587 9.00557888
5.53593436 4.73981114 9.43043350
4.78508910 6.00075451 9.39254131
7.57118447 4.90142305 9.79036412
4.68610563 5.09831801 9.13279038
8.91971066 3.66842312 10.94648858
6.22684108 5.01487461 11.25925319
7.59893843 4.39860057 11.35153121
--------------------------------------------------------------------------------------------------------
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 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. 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 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4638 (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 : 8984
total energy-change (2. order) : 0.4233712E+04 (-0.2538225E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14400.946644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010900 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319265
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404849.54377103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23101996
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00093837
eigenvalues EBANDS = 2483.26842340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.71165062 eV
energy without entropy = 4233.71258900 energy(sigma->0) = 4233.71196341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4330735E+04 (-0.3923835E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14400.946644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010900 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319265
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404849.54377103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23101996
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00079063
eigenvalues EBANDS = -1847.46875731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.02380108 eV
energy without entropy = -97.02459172 energy(sigma->0) = -97.02406463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3262437E+03 (-0.3037420E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14400.946644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010900 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319265
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404849.54377103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23101996
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02293213
eigenvalues EBANDS = -2173.73461564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.26751792 eV
energy without entropy = -423.29045005 energy(sigma->0) = -423.27516196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10656
total energy-change (2. order) :-0.8795890E+01 (-0.8686255E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14400.946644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010900 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319265
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404849.54377103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23101996
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02344918
eigenvalues EBANDS = -2182.53102303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.06340825 eV
energy without entropy = -432.08685743 energy(sigma->0) = -432.07122465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.3073668E+00 (-0.3066007E+00)
number of electron 674.0000007 magnetization 69.9208910
augmentation part 187.9553784 magnetization 52.9804752
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14400.946644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10037E+02 rms(broyden)= 0.10037E+02
rms(prec ) = 0.10128E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66319265
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404849.54377103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23101996
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.02343177
eigenvalues EBANDS = -2182.83837245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.37077509 eV
energy without entropy = -432.39420686 energy(sigma->0) = -432.37858568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9656
total energy-change (2. order) : 0.1698433E+02 (-0.1039376E+02)
number of electron 674.0000008 magnetization 68.2971474
augmentation part 201.2382551 magnetization 53.2333160
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 1.759060 electrons x Angstroem
Tr[quadrupol] -14383.431636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.090525 eV
added-field ion interaction 4.137248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89199E+01 rms(broyden)= 0.89185E+01
rms(prec ) = 0.10387E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6549
0.6549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.69901532
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -403895.93208834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93381852
PAW double counting = 52050.31506207 -50343.12283934
entropy T*S EENTRO = -0.00441823
eigenvalues EBANDS = -3036.51679891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38644860 eV
energy without entropy = -415.38203037 energy(sigma->0) = -415.38497586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11615
total energy-change (2. order) :-0.4939850E+03 (-0.4821153E+02)
number of electron 674.0000007 magnetization 67.0980291
augmentation part 181.2114586 magnetization 51.4218740
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -7.754777 electrons x Angstroem
Tr[quadrupol] -14399.562214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.759329 eV
added-field ion interaction -226.475857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16668E+02 rms(broyden)= 0.16667E+02
rms(prec ) = 0.22734E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4142
0.7526 0.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1125.41710586
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404722.16767775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37526836
PAW double counting = 54294.37006518 -52603.35990245
entropy T*S EENTRO = -0.01070295
eigenvalues EBANDS = -2448.23736476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -909.37140819 eV
energy without entropy = -909.36070524 energy(sigma->0) = -909.36784054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10043
total energy-change (2. order) : 0.4156436E+03 (-0.8549362E+01)
number of electron 674.0000007 magnetization 63.4467686
augmentation part 192.9133456 magnetization 51.2224623
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.525922 electrons x Angstroem
Tr[quadrupol] -14406.988268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.068120 eV
added-field ion interaction -40.011273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95939E+01 rms(broyden)= 0.95937E+01
rms(prec ) = 0.10925E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5196
1.1601 0.2485 0.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.57289988
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404766.60222604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.31971160
PAW double counting = 55833.88757689 -54161.80242786
entropy T*S EENTRO = -0.00728777
eigenvalues EBANDS = -2156.33784545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.72779844 eV
energy without entropy = -493.72051067 energy(sigma->0) = -493.72536919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) :-0.8301820E+02 (-0.8571633E+01)
number of electron 674.0000008 magnetization 59.9332735
augmentation part 195.5069582 magnetization 43.7887065
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -4.135533 electrons x Angstroem
Tr[quadrupol] -14389.904316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.500347 eV
added-field ion interaction -145.454811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11190E+02 rms(broyden)= 0.11190E+02
rms(prec ) = 0.15594E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7017
1.9035 0.5234 0.2760 0.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1207.69713389
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404195.72449940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77287592
PAW double counting = 59816.49327261 -58182.41062543
entropy T*S EENTRO = -0.00564065
eigenvalues EBANDS = -2674.81031802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -576.74600078 eV
energy without entropy = -576.74036013 energy(sigma->0) = -576.74412056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10427
total energy-change (2. order) : 0.1787488E+03 (-0.4437732E+01)
number of electron 674.0000008 magnetization 58.1851379
augmentation part 197.7771795 magnetization 44.5685519
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -4.177098 electrons x Angstroem
Tr[quadrupol] -14430.735631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.510456 eV
added-field ion interaction -171.842636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53992E+01 rms(broyden)= 0.53991E+01
rms(prec ) = 0.76182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
1.7734 0.6367 0.6367 0.2508 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1181.29920108
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -405040.46305145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.87849757
PAW double counting = 63156.83795816 -61538.57775123
entropy T*S EENTRO = 0.00958969
eigenvalues EBANDS = -1616.22340483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.99716070 eV
energy without entropy = -398.00675039 energy(sigma->0) = -398.00035726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) : 0.2984303E+02 (-0.2104630E+01)
number of electron 674.0000008 magnetization 57.1498874
augmentation part 199.6638710 magnetization 39.5271599
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -3.305321 electrons x Angstroem
Tr[quadrupol] -14432.714273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.319621 eV
added-field ion interaction -145.840255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31725E+01 rms(broyden)= 0.31721E+01
rms(prec ) = 0.35681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6531
1.7682 0.7325 0.7325 0.1062 0.2413 0.3383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1207.49241653
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -405028.71888961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.77304144
PAW double counting = 62870.33759461 -61245.78163546
entropy T*S EENTRO = -0.00066481
eigenvalues EBANDS = -1631.49779850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.15413549 eV
energy without entropy = -368.15347068 energy(sigma->0) = -368.15391389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) : 0.7133969E+01 (-0.1072755E+01)
number of electron 674.0000008 magnetization 56.0503051
augmentation part 201.1399226 magnetization 40.2382142
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.660120 electrons x Angstroem
Tr[quadrupol] -14425.353957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.080628 eV
added-field ion interaction -68.296087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21371E+01 rms(broyden)= 0.21363E+01
rms(prec ) = 0.23524E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6274
1.9402 0.6649 0.6649 0.1062 0.3780 0.3780 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.27557719
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404799.45805156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.88911331
PAW double counting = 62640.55744932 -61017.95351005
entropy T*S EENTRO = -0.01240033
eigenvalues EBANDS = -1925.56014446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.02016627 eV
energy without entropy = -361.00776594 energy(sigma->0) = -361.01603283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10414
total energy-change (2. order) :-0.9260330E+00 (-0.3989663E+00)
number of electron 674.0000008 magnetization 55.2375206
augmentation part 201.0930154 magnetization 39.1697809
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.225759 electrons x Angstroem
Tr[quadrupol] -14421.753052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043956 eV
added-field ion interaction -50.426776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16500E+01 rms(broyden)= 0.16499E+01
rms(prec ) = 0.17330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6124
1.9600 0.6508 0.6508 0.4850 0.4850 0.1062 0.2488 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.18156016
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404734.65442290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.07495049
PAW double counting = 62883.60439280 -61264.21254401
entropy T*S EENTRO = -0.00673972
eigenvalues EBANDS = -2003.17519638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.94619925 eV
energy without entropy = -361.93945953 energy(sigma->0) = -361.94395267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) :-0.1806585E+01 (-0.1567452E+00)
number of electron 674.0000008 magnetization 54.2817488
augmentation part 200.9307396 magnetization 38.3636848
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.014993 electrons x Angstroem
Tr[quadrupol] -14419.548343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030139 eV
added-field ion interaction -41.756021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15470E+01 rms(broyden)= 0.15470E+01
rms(prec ) = 0.16414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
1.9372 0.7387 0.7387 0.5803 0.5803 0.1062 0.3154 0.2543 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.86613199
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404700.09778000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53790744
PAW double counting = 62818.57265467 -61199.22601307
entropy T*S EENTRO = -0.01058789
eigenvalues EBANDS = -2046.63689792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.75278447 eV
energy without entropy = -363.74219659 energy(sigma->0) = -363.74925518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10295
total energy-change (2. order) :-0.2859713E+01 (-0.9562422E-01)
number of electron 674.0000008 magnetization 50.8014185
augmentation part 200.7808090 magnetization 34.5837655
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.762487 electrons x Angstroem
Tr[quadrupol] -14416.928293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017009 eV
added-field ion interaction -31.368142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13724E+01 rms(broyden)= 0.13724E+01
rms(prec ) = 0.15048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6944
1.9171 1.1173 1.1173 0.6945 0.6945 0.4902 0.1062 0.3521 0.2533 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.26714127
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404652.25813894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.34581915
PAW double counting = 62598.91243033 -60978.56501372
entropy T*S EENTRO = -0.00487914
eigenvalues EBANDS = -2106.55165625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.61249699 eV
energy without entropy = -366.60761784 energy(sigma->0) = -366.61087060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12638
total energy-change (2. order) :-0.1070006E+02 (-0.4156270E+00)
number of electron 674.0000008 magnetization 47.5447783
augmentation part 200.5513117 magnetization 32.0178839
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.191392 electrons x Angstroem
Tr[quadrupol] -14406.553355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001072 eV
added-field ion interaction 13.013096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11684E+01 rms(broyden)= 0.11683E+01
rms(prec ) = 0.12604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7036
1.9533 1.2050 1.2050 0.7173 0.7173 0.7494 0.1062 0.3375 0.2519 0.2951
0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.66431721
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404448.01629390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.12189414
PAW double counting = 62263.18300514 -60643.77610416
entropy T*S EENTRO = -0.00302911
eigenvalues EBANDS = -2356.72814720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.31255757 eV
energy without entropy = -377.30952846 energy(sigma->0) = -377.31154787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11875
total energy-change (2. order) :-0.5387224E+01 (-0.2802860E+00)
number of electron 674.0000008 magnetization 46.6725571
augmentation part 200.7662543 magnetization 32.2809446
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.860814 electrons x Angstroem
Tr[quadrupol] -14398.833452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021678 eV
added-field ion interaction 63.665151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12102E+01 rms(broyden)= 0.12091E+01
rms(prec ) = 0.12771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
1.7920 1.2774 1.2774 0.8595 0.7329 0.7329 0.1062 0.3216 0.3216 0.2458
0.2192 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.29576488
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404276.88670163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.73306089
PAW double counting = 62090.50093020 -60472.70799213
entropy T*S EENTRO = -0.00361515
eigenvalues EBANDS = -2578.87302850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69978113 eV
energy without entropy = -382.69616598 energy(sigma->0) = -382.69857608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10135
total energy-change (2. order) :-0.2812990E+00 (-0.3639612E-01)
number of electron 674.0000008 magnetization 44.8566353
augmentation part 200.5267351 magnetization 30.7358782
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.824180 electrons x Angstroem
Tr[quadrupol] -14398.361682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019873 eV
added-field ion interaction 63.414763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93672E+00 rms(broyden)= 0.93629E+00
rms(prec ) = 0.99491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
1.8724 1.4223 1.4223 0.7821 0.7821 0.7988 0.1062 0.3422 0.3422 0.3419
0.2488 0.2488 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.04718261
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404270.28239422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.45073622
PAW double counting = 61993.78762392 -60375.38342516
entropy T*S EENTRO = -0.01068676
eigenvalues EBANDS = -2585.83191701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98108009 eV
energy without entropy = -382.97039333 energy(sigma->0) = -382.97751784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11087
total energy-change (2. order) :-0.3225445E+01 (-0.6466007E-01)
number of electron 674.0000008 magnetization 43.1283232
augmentation part 200.5899455 magnetization 29.7617756
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.962728 electrons x Angstroem
Tr[quadrupol] -14395.521108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027115 eV
added-field ion interaction 68.330177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11261E+01 rms(broyden)= 0.11258E+01
rms(prec ) = 0.12568E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7054
1.6420 1.6420 1.4193 0.9036 0.9036 0.9042 0.5279 0.5279 0.1062 0.3463
0.2729 0.2488 0.2303 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.95535386
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404228.42902064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.55015382
PAW double counting = 61880.84983076 -60262.06458452
entropy T*S EENTRO = -0.00971611
eigenvalues EBANDS = -2634.30034242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.20652494 eV
energy without entropy = -386.19680883 energy(sigma->0) = -386.20328623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11297
total energy-change (2. order) :-0.1706793E+01 (-0.5518194E-01)
number of electron 674.0000008 magnetization 39.8440521
augmentation part 200.3897158 magnetization 27.0769264
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.932826 electrons x Angstroem
Tr[quadrupol] -14395.123013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025457 eV
added-field ion interaction 66.207918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99497E+00 rms(broyden)= 0.99475E+00
rms(prec ) = 0.11448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7693
2.1921 2.1921 1.1473 1.1473 0.8879 0.8879 0.6753 0.6753 0.1062 0.3418
0.3418 0.2747 0.2512 0.2003 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.83475303
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404235.05928832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.62305225
PAW double counting = 61755.20119409 -60135.04135104
entropy T*S EENTRO = -0.00923927
eigenvalues EBANDS = -2627.70423910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.91331805 eV
energy without entropy = -387.90407878 energy(sigma->0) = -387.91023829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12371
total energy-change (2. order) :-0.3781132E+01 (-0.1290497E+00)
number of electron 674.0000008 magnetization 38.0752220
augmentation part 200.3002111 magnetization 26.3633994
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.927806 electrons x Angstroem
Tr[quadrupol] -14395.251872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025184 eV
added-field ion interaction 57.546880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74329E+00 rms(broyden)= 0.74313E+00
rms(prec ) = 0.80230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7735
2.2846 2.2846 1.2764 1.2764 0.8086 0.8086 0.7581 0.7581 0.1062 0.3831
0.3831 0.3039 0.2802 0.2497 0.2148 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.17398818
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404264.56188423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.89007394
PAW double counting = 61570.74197425 -59948.34570447
entropy T*S EENTRO = -0.01224005
eigenvalues EBANDS = -2592.82245841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.69445047 eV
energy without entropy = -391.68221042 energy(sigma->0) = -391.69037046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11209
total energy-change (2. order) :-0.2133465E+01 (-0.3563894E-01)
number of electron 674.0000008 magnetization 37.5347971
augmentation part 200.3405134 magnetization 26.5545155
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.949160 electrons x Angstroem
Tr[quadrupol] -14395.692134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026356 eV
added-field ion interaction 56.039419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68341E+00 rms(broyden)= 0.68320E+00
rms(prec ) = 0.72145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7426
2.1983 2.1983 1.3294 1.3294 0.8225 0.8225 0.7770 0.7770 0.4043 0.4043
0.1062 0.2973 0.2973 0.2478 0.2113 0.2008 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.66535477
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404276.09950492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.12189573
PAW double counting = 61539.66561164 -59916.91153840
entropy T*S EENTRO = -0.01634270
eigenvalues EBANDS = -2580.49519218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.82791574 eV
energy without entropy = -393.81157304 energy(sigma->0) = -393.82246818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) :-0.1194703E+00 (-0.6513018E-02)
number of electron 674.0000008 magnetization 35.0748350
augmentation part 200.2965727 magnetization 24.0177682
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.941487 electrons x Angstroem
Tr[quadrupol] -14395.936924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025932 eV
added-field ion interaction 52.777355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59170E+00 rms(broyden)= 0.59158E+00
rms(prec ) = 0.61812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7895
3.1399 1.9820 1.4306 1.4306 0.8730 0.8730 0.7520 0.7520 0.5303 0.5303
0.1062 0.3287 0.3287 0.2721 0.2482 0.2305 0.2015 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.40371508
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404281.76051747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.88892491
PAW double counting = 61566.05826968 -59943.53813487
entropy T*S EENTRO = -0.01183205
eigenvalues EBANDS = -2571.22961163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.94738603 eV
energy without entropy = -393.93555398 energy(sigma->0) = -393.94344201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12803
total energy-change (2. order) :-0.2948830E+01 (-0.5222635E-01)
number of electron 674.0000008 magnetization 32.5009703
augmentation part 200.2957010 magnetization 22.0846697
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.026848 electrons x Angstroem
Tr[quadrupol] -14394.366177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030848 eV
added-field ion interaction 54.498679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67296E+00 rms(broyden)= 0.67285E+00
rms(prec ) = 0.72178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8122
3.6943 2.0427 1.4524 1.4524 0.9318 0.9318 0.7502 0.7502 0.5668 0.5668
0.1062 0.3560 0.3560 0.3248 0.2734 0.2504 0.2196 0.2014 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.12012424
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404248.80796927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.57098911
PAW double counting = 61586.85283224 -59965.17806512
entropy T*S EENTRO = -0.00793128
eigenvalues EBANDS = -2605.68799654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.89621631 eV
energy without entropy = -396.88828503 energy(sigma->0) = -396.89357255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12929
total energy-change (2. order) :-0.2374104E+01 (-0.5872745E-01)
number of electron 674.0000008 magnetization 28.9727192
augmentation part 200.1954171 magnetization 19.2759458
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.950721 electrons x Angstroem
Tr[quadrupol] -14394.571389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026443 eV
added-field ion interaction 50.458377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59875E+00 rms(broyden)= 0.59866E+00
rms(prec ) = 0.63886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
4.4558 2.0549 1.5589 1.5589 1.0383 1.0383 0.7720 0.7720 0.5949 0.5949
0.4033 0.4033 0.1062 0.3324 0.2794 0.2502 0.2608 0.2193 0.2001 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.08422657
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404252.61160919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.72026768
PAW double counting = 61552.68215044 -59930.64267919
entropy T*S EENTRO = -0.01896672
eigenvalues EBANDS = -2598.72551061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.27032072 eV
energy without entropy = -399.25135399 energy(sigma->0) = -399.26399848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13515
total energy-change (2. order) :-0.3605710E+01 (-0.8644548E-01)
number of electron 674.0000008 magnetization 27.1646757
augmentation part 200.0707365 magnetization 18.8157921
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.779494 electrons x Angstroem
Tr[quadrupol] -14395.632987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017776 eV
added-field ion interaction 36.719234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53809E+00 rms(broyden)= 0.53790E+00
rms(prec ) = 0.55668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8473
4.6281 1.9906 1.7020 1.7020 1.0441 1.0441 0.7575 0.7575 0.5419 0.5419
0.4824 0.4824 0.1062 0.3151 0.3151 0.2747 0.2525 0.2525 0.2104 0.2006
0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.35375036
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404272.02705907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.56374811
PAW double counting = 61551.14442345 -59928.81290932
entropy T*S EENTRO = -0.02619387
eigenvalues EBANDS = -2566.31359046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.87603048 eV
energy without entropy = -402.84983661 energy(sigma->0) = -402.86729919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11806
total energy-change (2. order) :-0.1379668E+01 (-0.2239212E-01)
number of electron 674.0000008 magnetization 24.4641797
augmentation part 200.0828193 magnetization 16.9095673
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.777513 electrons x Angstroem
Tr[quadrupol] -14395.369140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017686 eV
added-field ion interaction 34.306105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57306E+00 rms(broyden)= 0.57303E+00
rms(prec ) = 0.61314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8378
4.7671 1.9889 1.7700 1.7700 1.0584 1.0584 0.7476 0.7476 0.5487 0.5487
0.5155 0.5155 0.1062 0.3129 0.3129 0.3042 0.2701 0.2555 0.2209 0.2209
0.2000 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.94071220
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404257.82288441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.33604328
PAW double counting = 61605.75220752 -59984.21252052
entropy T*S EENTRO = -0.03442304
eigenvalues EBANDS = -2577.45663405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.25569871 eV
energy without entropy = -404.22127566 energy(sigma->0) = -404.24422436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12074
total energy-change (2. order) :-0.1370363E+01 (-0.2915774E-01)
number of electron 674.0000008 magnetization 23.2026866
augmentation part 200.0574139 magnetization 17.0043166
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.675291 electrons x Angstroem
Tr[quadrupol] -14396.050554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013341 eV
added-field ion interaction 25.766138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60264E+00 rms(broyden)= 0.60261E+00
rms(prec ) = 0.64150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8075
4.7336 1.9890 1.7638 1.7638 1.0574 1.0574 0.7461 0.7461 0.5721 0.5721
0.5128 0.5128 0.1062 0.3216 0.3216 0.3016 0.2679 0.2539 0.2246 0.2167
0.2001 0.1906 0.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.40508945
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404264.25807952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12147898
PAW double counting = 61609.77001789 -59988.21783153
entropy T*S EENTRO = -0.03554943
eigenvalues EBANDS = -2562.65298755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.62606141 eV
energy without entropy = -405.59051198 energy(sigma->0) = -405.61421160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10867
total energy-change (2. order) :-0.4923677E+00 (-0.5852871E-02)
number of electron 674.0000008 magnetization 24.7298927
augmentation part 200.0379053 magnetization 19.1805948
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.636440 electrons x Angstroem
Tr[quadrupol] -14397.745911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011850 eV
added-field ion interaction 47.070624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58745E+00 rms(broyden)= 0.58745E+00
rms(prec ) = 0.61520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8592
4.8156 2.0011 1.8022 1.8022 1.3136 1.0853 1.0853 0.7657 0.7657 0.6981
0.6981 0.5330 0.5330 0.1062 0.3570 0.3570 0.3190 0.2705 0.2555 0.2477
0.2222 0.1998 0.1986 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.71106654
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404270.55979523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68295927
PAW double counting = 61599.69278228 -59977.97816438
entropy T*S EENTRO = -0.03290765
eigenvalues EBANDS = -2577.87617021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.11842906 eV
energy without entropy = -406.08552142 energy(sigma->0) = -406.10745985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10854
total energy-change (2. order) : 0.3841785E+00 (-0.5181163E-02)
number of electron 674.0000008 magnetization 26.5840023
augmentation part 200.0851844 magnetization 20.0592777
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.657828 electrons x Angstroem
Tr[quadrupol] -14396.630679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012660 eV
added-field ion interaction 34.913400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59948E+00 rms(broyden)= 0.59947E+00
rms(prec ) = 0.63926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
5.1655 2.3390 1.9874 1.8439 1.8439 1.1205 1.1205 0.8133 0.8133 0.7323
0.7323 0.5503 0.5503 0.1062 0.3725 0.3725 0.3310 0.2808 0.2651 0.2431
0.2431 0.2106 0.2009 0.1960 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.55303240
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404264.45894681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03033175
PAW double counting = 61624.51751172 -60003.04610335
entropy T*S EENTRO = -0.03614156
eigenvalues EBANDS = -2571.53573499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.73425054 eV
energy without entropy = -405.69810897 energy(sigma->0) = -405.72220335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11512
total energy-change (2. order) : 0.2878269E+00 (-0.8817807E-02)
number of electron 674.0000008 magnetization 28.5802680
augmentation part 200.1336852 magnetization 20.7074054
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.635000 electrons x Angstroem
Tr[quadrupol] -14396.300654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011797 eV
added-field ion interaction 28.018016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53806E+00 rms(broyden)= 0.53805E+00
rms(prec ) = 0.57125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
5.5197 3.7223 1.9676 1.8080 1.8080 1.1956 1.1956 0.8783 0.8783 0.7549
0.7549 0.5573 0.5573 0.4240 0.4240 0.1062 0.3445 0.3191 0.2709 0.2590
0.2494 0.2266 0.2051 0.2003 0.1908 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.65851157
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404266.44566792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34862743
PAW double counting = 61672.68085351 -60051.37638496
entropy T*S EENTRO = -0.02817472
eigenvalues EBANDS = -2562.52598891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.44642368 eV
energy without entropy = -405.41824897 energy(sigma->0) = -405.43703211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13421
total energy-change (2. order) :-0.2621086E+00 (-0.2166470E-01)
number of electron 674.0000008 magnetization 30.5505536
augmentation part 200.0949344 magnetization 21.5081052
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.504368 electrons x Angstroem
Tr[quadrupol] -14398.823269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007442 eV
added-field ion interaction 38.807514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48477E+00 rms(broyden)= 0.48473E+00
rms(prec ) = 0.49494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9637
5.2116 4.7483 1.9511 1.8147 1.8147 1.2215 1.2215 0.8927 0.8927 0.7563
0.7563 0.5434 0.5434 0.4689 0.4053 0.1062 0.3240 0.3240 0.2731 0.2731
0.2489 0.2292 0.2292 0.2003 0.2045 0.1888 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.45236454
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404305.79552796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44635713
PAW double counting = 61716.68805728 -60094.65910920
entropy T*S EENTRO = -0.01097981
eigenvalues EBANDS = -2535.07149457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.70853227 eV
energy without entropy = -405.69755246 energy(sigma->0) = -405.70487234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10727
total energy-change (2. order) : 0.1566047E+00 (-0.3777452E-02)
number of electron 674.0000008 magnetization 24.7909988
augmentation part 200.0891498 magnetization 15.1544905
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.521995 electrons x Angstroem
Tr[quadrupol] -14399.340231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007972 eV
added-field ion interaction 49.508434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53527E+00 rms(broyden)= 0.53526E+00
rms(prec ) = 0.54964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9219
6.4981 1.7722 1.9166 1.8491 1.8491 1.2696 1.2095 1.2095 0.8991 0.8991
0.7544 0.7544 0.5822 0.5370 0.5370 0.1062 0.3682 0.3682 0.3596 0.3053
0.2729 0.2493 0.2521 0.2264 0.2050 0.2003 0.1900 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.15275528
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404311.95945966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.74390047
PAW double counting = 61741.75482313 -60119.65643771
entropy T*S EENTRO = -0.00874689
eigenvalues EBANDS = -2539.82056249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.55192755 eV
energy without entropy = -405.54318066 energy(sigma->0) = -405.54901192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13202
total energy-change (2. order) :-0.9894646E+00 (-0.2903784E-01)
number of electron 674.0000008 magnetization 20.9975858
augmentation part 200.0714911 magnetization 13.4669851
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.466255 electrons x Angstroem
Tr[quadrupol] -14400.310834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006360 eV
added-field ion interaction 47.004098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50529E+00 rms(broyden)= 0.50528E+00
rms(prec ) = 0.52991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9940
7.8926 2.0109 2.0109 1.9216 1.9216 1.9620 1.2192 1.2192 0.9171 0.9171
0.7474 0.7474 0.5689 0.5689 0.5687 0.3986 0.3986 0.1062 0.3588 0.3188
0.2908 0.2657 0.2492 0.2530 0.2265 0.2051 0.2002 0.1902 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.65003104
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404317.27959064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60223236
PAW double counting = 61692.03657886 -60069.82794410
entropy T*S EENTRO = -0.02484336
eigenvalues EBANDS = -2531.93965658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.54139211 eV
energy without entropy = -406.51654875 energy(sigma->0) = -406.53311099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12482
total energy-change (2. order) :-0.5567193E+00 (-0.1560966E-01)
number of electron 674.0000008 magnetization 15.8112998
augmentation part 200.0225715 magnetization 10.2622719
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.384059 electrons x Angstroem
Tr[quadrupol] -14401.072894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004315 eV
added-field ion interaction 38.717761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56848E+00 rms(broyden)= 0.56847E+00
rms(prec ) = 0.58573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
9.7251 2.2981 2.2981 2.0199 1.9573 1.9573 1.2242 1.2242 0.9296 0.9296
0.7459 0.7459 0.5965 0.5965 0.5205 0.4260 0.4260 0.1062 0.3684 0.3369
0.3040 0.2685 0.2523 0.2523 0.2261 0.2154 0.2003 0.2045 0.1902 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.36573798
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404327.34708935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01386801
PAW double counting = 61671.23595960 -60048.93473629
entropy T*S EENTRO = -0.03483699
eigenvalues EBANDS = -2513.63881467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.09811139 eV
energy without entropy = -407.06327440 energy(sigma->0) = -407.08649906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12739
total energy-change (2. order) :-0.6895479E+00 (-0.1584121E-01)
number of electron 674.0000008 magnetization 9.5595191
augmentation part 199.9717310 magnetization 6.5130609
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.265545 electrons x Angstroem
Tr[quadrupol] -14402.179737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002063 eV
added-field ion interaction 26.770098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61730E+00 rms(broyden)= 0.61729E+00
rms(prec ) = 0.62962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
11.6180 2.4186 2.4186 2.0382 1.9629 1.9629 1.2228 1.2228 0.9345 0.9345
0.7402 0.7402 0.6015 0.6015 0.4814 0.4446 0.4446 0.1062 0.3797 0.3190
0.3190 0.2890 0.2742 0.2563 0.2453 0.2266 0.2046 0.2003 0.1900 0.1716
0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.42032755
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404341.88067640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28981812
PAW double counting = 61640.62451246 -60018.17486526
entropy T*S EENTRO = -0.00821059
eigenvalues EBANDS = -2487.30036552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.78765932 eV
energy without entropy = -407.77944873 energy(sigma->0) = -407.78492246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12856
total energy-change (2. order) :-0.8295830E+00 (-0.1803331E-01)
number of electron 674.0000008 magnetization 7.8867325
augmentation part 199.9558122 magnetization 6.3898733
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.139750 electrons x Angstroem
Tr[quadrupol] -14403.350082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000571 eV
added-field ion interaction 13.254582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43613E+00 rms(broyden)= 0.43612E+00
rms(prec ) = 0.44734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
11.9180 2.4250 2.4250 2.0268 1.9687 1.9687 1.2235 1.2235 0.9344 0.9344
0.7374 0.7374 0.5989 0.5989 0.5028 0.4247 0.4247 0.1062 0.3662 0.3228
0.2427 0.2427 0.2904 0.2646 0.2514 0.2514 0.2254 0.2066 0.1999 0.1729
0.1905 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.90630328
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404356.39687346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46823220
PAW double counting = 61594.28162186 -59971.67532277
entropy T*S EENTRO = 0.01829012
eigenvalues EBANDS = -2459.46129385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.61724231 eV
energy without entropy = -408.63553243 energy(sigma->0) = -408.62333901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10739
total energy-change (2. order) :-0.1613877E+00 (-0.2483025E-02)
number of electron 674.0000008 magnetization 9.1874993
augmentation part 199.9634080 magnetization 7.8984126
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.103695 electrons x Angstroem
Tr[quadrupol] -14403.686289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction 9.525498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34637E+00 rms(broyden)= 0.34637E+00
rms(prec ) = 0.35637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
11.9666 2.5561 2.5561 2.0075 2.0075 1.9285 1.2429 1.2429 0.9355 0.9355
0.7423 0.7423 0.6736 0.6736 0.5989 0.5989 0.5482 0.4385 0.4385 0.1062
0.3613 0.3613 0.3090 0.2745 0.2662 0.2551 0.2474 0.2266 0.2050 0.2002
0.1902 0.1729 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.17747549
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404358.60619008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30090973
PAW double counting = 61593.05408431 -59970.53876144
entropy T*S EENTRO = 0.01709925
eigenvalues EBANDS = -2453.42504753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77862997 eV
energy without entropy = -408.79572922 energy(sigma->0) = -408.78432972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10970
total energy-change (2. order) :-0.1626847E-01 (-0.2564561E-02)
number of electron 674.0000008 magnetization 4.3796419
augmentation part 199.9960387 magnetization 3.0602544
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.086190 electrons x Angstroem
Tr[quadrupol] -14403.629888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction 7.660339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38852E+00 rms(broyden)= 0.38852E+00
rms(prec ) = 0.39534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
17.6621 2.6592 2.6592 2.1874 2.1874 1.5287 1.3771 1.3771 1.0650 1.0650
0.8648 0.8648 0.7254 0.7254 0.5613 0.5613 0.5582 0.5582 0.4192 0.4192
0.1062 0.3471 0.3471 0.3055 0.2743 0.2547 0.2547 0.2464 0.2267 0.2051
0.2002 0.1901 0.1725 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.31241431
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404354.92715609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26303500
PAW double counting = 61639.85484638 -60017.68506802
entropy T*S EENTRO = 0.01757568
eigenvalues EBANDS = -2454.87234603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79489844 eV
energy without entropy = -408.81247412 energy(sigma->0) = -408.80075700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13190
total energy-change (2. order) :-0.5998808E+00 (-0.1184054E-01)
number of electron 674.0000008 magnetization 0.5916817
augmentation part 200.0624922 magnetization -0.0536392
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.044130 electrons x Angstroem
Tr[quadrupol] -14404.794261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -3.790468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20481E+00 rms(broyden)= 0.20480E+00
rms(prec ) = 0.21566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3403
20.7094 2.4865 2.4865 2.2450 2.2450 1.4766 1.4766 1.5422 1.0935 1.0935
0.8820 0.8820 0.7108 0.7108 0.6162 0.6162 0.5534 0.5534 0.4525 0.1062
0.3924 0.3924 0.3646 0.3308 0.2993 0.2726 0.2539 0.2539 0.2456 0.2267
0.2051 0.2002 0.1901 0.1725 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86176729
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404358.15448282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57981369
PAW double counting = 61638.02366333 -60016.17714430
entropy T*S EENTRO = 0.00545409
eigenvalues EBANDS = -2439.77565080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39477921 eV
energy without entropy = -409.40023330 energy(sigma->0) = -409.39659724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11676
total energy-change (2. order) :-0.1724001E+00 (-0.4683886E-02)
number of electron 674.0000008 magnetization -0.0249273
augmentation part 200.0734758 magnetization 0.1147630
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.096830 electrons x Angstroem
Tr[quadrupol] -14405.328664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction -7.739291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17014E+00 rms(broyden)= 0.17013E+00
rms(prec ) = 0.18004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
21.4524 2.4661 2.4661 2.3168 2.3168 1.6164 1.5052 1.5052 1.0963 1.0963
0.9097 0.9097 0.7033 0.7033 0.6378 0.6378 0.5594 0.5308 0.5308 0.3942
0.3942 0.1062 0.3550 0.3550 0.3074 0.2880 0.2741 0.2532 0.2532 0.2457
0.2267 0.2051 0.2002 0.1901 0.1725 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91272715
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404355.29106451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34973705
PAW double counting = 61598.16512744 -59976.34199928
entropy T*S EENTRO = 0.00205263
eigenvalues EBANDS = -2438.60556005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56717926 eV
energy without entropy = -409.56923190 energy(sigma->0) = -409.56786347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.1834749E+00 (-0.1264901E-02)
number of electron 674.0000008 magnetization 0.1584729
augmentation part 200.0762365 magnetization 0.4289789
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.092649 electrons x Angstroem
Tr[quadrupol] -14405.254229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -7.128663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17130E+00 rms(broyden)= 0.17129E+00
rms(prec ) = 0.18647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
21.6955 2.4781 2.4781 2.3591 2.3591 1.6115 1.5296 1.5296 1.1139 1.1139
0.9318 0.9318 0.7069 0.7069 0.6503 0.6503 0.5795 0.5075 0.5075 0.4384
0.4384 0.1062 0.3648 0.3648 0.3425 0.3070 0.2769 0.2587 0.2587 0.2480
0.2438 0.2267 0.2051 0.2002 0.1901 0.1725 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.52337803
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404347.41014492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14101716
PAW double counting = 61590.73661997 -59968.94554435
entropy T*S EENTRO = 0.00244779
eigenvalues EBANDS = -2447.04022820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.75065419 eV
energy without entropy = -409.75310198 energy(sigma->0) = -409.75147012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10325
total energy-change (2. order) :-0.9723429E-01 (-0.5221944E-03)
number of electron 674.0000008 magnetization 0.4244952
augmentation part 200.0796025 magnetization 0.6526168
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.087288 electrons x Angstroem
Tr[quadrupol] -14405.125154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction -6.455782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15373E+00 rms(broyden)= 0.15373E+00
rms(prec ) = 0.17153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
22.4076 2.4501 2.4501 2.4649 2.4649 1.5436 1.5436 1.5084 1.1720 1.1720
1.0021 1.0021 0.7737 0.7737 0.6601 0.6601 0.5881 0.5881 0.5546 0.5546
0.4283 0.4283 0.1062 0.3569 0.3569 0.3137 0.2917 0.2731 0.2533 0.2533
0.2460 0.2267 0.2051 0.2002 0.1901 0.1708 0.1725 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.19628774
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404341.51616411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01381389
PAW double counting = 61595.63333210 -59973.89022622
entropy T*S EENTRO = 0.00243812
eigenvalues EBANDS = -2453.52917030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84788847 eV
energy without entropy = -409.85032659 energy(sigma->0) = -409.84870118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10924
total energy-change (2. order) :-0.1294117E+00 (-0.6586395E-03)
number of electron 674.0000008 magnetization 0.5012628
augmentation part 200.0950001 magnetization 0.6619413
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.065811 electrons x Angstroem
Tr[quadrupol] -14404.757010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction -4.670943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11869E+00 rms(broyden)= 0.11869E+00
rms(prec ) = 0.13435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
22.8809 2.4265 2.4265 2.4640 2.4640 1.4821 1.3640 1.3640 1.2696 1.2696
1.1162 1.1162 0.8169 0.8169 0.6461 0.6461 0.6029 0.6029 0.5538 0.5538
0.5207 0.1062 0.3973 0.3973 0.3519 0.3519 0.3078 0.2884 0.2727 0.2528
0.2528 0.2458 0.2267 0.2051 0.2002 0.1901 0.1725 0.1710 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.98122237
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404326.87865573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78893431
PAW double counting = 61604.77314877 -59983.19074772
entropy T*S EENTRO = 0.00150143
eigenvalues EBANDS = -2469.69450396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.97730021 eV
energy without entropy = -409.97880164 energy(sigma->0) = -409.97780068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10493
total energy-change (2. order) :-0.7686994E-01 (-0.3566317E-03)
number of electron 674.0000008 magnetization 0.7631714
augmentation part 200.1067558 magnetization 0.8877638
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.042303 electrons x Angstroem
Tr[quadrupol] -14404.356171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -2.876295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98895E-01 rms(broyden)= 0.98893E-01
rms(prec ) = 0.11146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
22.9438 2.4233 2.4233 2.4935 2.4935 1.7441 1.3986 1.3986 1.2592 1.2592
1.0812 1.0812 0.8370 0.8370 0.6680 0.6680 0.6233 0.6233 0.5834 0.5381
0.5381 0.4094 0.4094 0.1062 0.3570 0.3570 0.3278 0.3073 0.2725 0.2670
0.2516 0.2516 0.2463 0.2267 0.2051 0.2002 0.1901 0.1725 0.1710 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.77594560
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404314.55562848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63811503
PAW double counting = 61602.57866699 -59981.09253182
entropy T*S EENTRO = 0.00093416
eigenvalues EBANDS = -2483.64147196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.05417015 eV
energy without entropy = -410.05510431 energy(sigma->0) = -410.05448154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10645
total energy-change (2. order) :-0.8728051E-01 (-0.2994154E-03)
number of electron 674.0000008 magnetization 1.1942830
augmentation part 200.1150266 magnetization 1.2391481
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.005709 electrons x Angstroem
Tr[quadrupol] -14403.810652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.388165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84680E-01 rms(broyden)= 0.84678E-01
rms(prec ) = 0.97092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
22.7272 2.5847 2.5847 2.4255 2.4255 2.0562 1.4621 1.4621 1.2468 1.2468
1.0801 1.0801 0.8922 0.8922 0.7243 0.7243 0.6254 0.6254 0.6174 0.5402
0.5402 0.4762 0.4372 0.4372 0.1062 0.3595 0.3595 0.3125 0.2882 0.2737
0.2538 0.2538 0.2519 0.2457 0.2267 0.2051 0.2002 0.1901 0.1725 0.1709
0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26412662
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404301.00152088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48761022
PAW double counting = 61597.14007114 -59975.71753946
entropy T*S EENTRO = 0.00029214
eigenvalues EBANDS = -2499.55629076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.14145066 eV
energy without entropy = -410.14174280 energy(sigma->0) = -410.14154804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11532
total energy-change (2. order) :-0.8747082E-01 (-0.5005645E-03)
number of electron 674.0000008 magnetization 1.5815736
augmentation part 200.1296885 magnetization 1.5094272
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.045097 electrons x Angstroem
Tr[quadrupol] -14402.985936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 2.931672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61217E-01 rms(broyden)= 0.61212E-01
rms(prec ) = 0.68509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
22.3844 2.7568 2.7568 2.4151 2.4151 2.3761 1.5402 1.5402 1.3365 1.3365
1.1165 1.1165 0.9208 0.9208 0.7537 0.7537 0.6361 0.6361 0.6246 0.6246
0.5676 0.5676 0.4215 0.4215 0.1062 0.3678 0.3678 0.3349 0.3109 0.2900
0.2728 0.2530 0.2530 0.2451 0.2451 0.2267 0.2051 0.2002 0.1901 0.1725
0.1709 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.58390476
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404280.77097797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30948970
PAW double counting = 61594.67365911 -59973.37037660
entropy T*S EENTRO = -0.00043678
eigenvalues EBANDS = -2522.89598402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22892148 eV
energy without entropy = -410.22848471 energy(sigma->0) = -410.22877589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12705
total energy-change (2. order) :-0.1161154E+00 (-0.9988310E-03)
number of electron 674.0000008 magnetization 1.3672546
augmentation part 200.1559600 magnetization 1.1735234
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.130388 electrons x Angstroem
Tr[quadrupol] -14401.554559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000497 eV
added-field ion interaction 8.087259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52060E-01 rms(broyden)= 0.52047E-01
rms(prec ) = 0.54698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
22.2367 3.0868 3.0868 2.5978 2.4182 2.4182 1.5407 1.5407 1.4203 1.4203
1.1228 1.1228 0.9166 0.9166 0.7693 0.7693 0.7169 0.7169 0.6512 0.6512
0.5509 0.5509 0.4829 0.4261 0.4261 0.1062 0.3580 0.3580 0.3212 0.3067
0.2856 0.2731 0.2528 0.2528 0.2267 0.2455 0.2435 0.2051 0.2002 0.1901
0.1725 0.1709 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.73905400
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404246.41585016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05369159
PAW double counting = 61589.89019478 -59968.74634645
entropy T*S EENTRO = -0.00089707
eigenvalues EBANDS = -2562.10668386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34503686 eV
energy without entropy = -410.34413979 energy(sigma->0) = -410.34473783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12357
total energy-change (2. order) :-0.9874745E-01 (-0.8573737E-03)
number of electron 674.0000008 magnetization 0.8858187
augmentation part 200.1758107 magnetization 0.6893409
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.210079 electrons x Angstroem
Tr[quadrupol] -14400.117531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001291 eV
added-field ion interaction 12.403280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46433E-01 rms(broyden)= 0.46420E-01
rms(prec ) = 0.51981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
22.2674 3.1545 3.0525 3.0525 2.4330 2.4330 1.8537 1.5233 1.5233 1.1271
1.1271 1.1609 0.9183 0.9183 0.8795 0.8795 0.7078 0.7078 0.6662 0.6662
0.6308 0.5681 0.5681 0.4259 0.4259 0.1062 0.3839 0.3782 0.3537 0.3126
0.3014 0.2816 0.2730 0.2527 0.2527 0.2267 0.2454 0.2422 0.2051 0.2002
0.1901 0.1725 0.1709 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.05428110
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404213.65913258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84722372
PAW double counting = 61582.56983839 -59961.49201801
entropy T*S EENTRO = -0.00134662
eigenvalues EBANDS = -2599.00443063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44378431 eV
energy without entropy = -410.44243770 energy(sigma->0) = -410.44333544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12088
total energy-change (2. order) :-0.4996723E-01 (-0.7421775E-03)
number of electron 674.0000008 magnetization 0.1964200
augmentation part 200.1919624 magnetization 0.0586804
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.274447 electrons x Angstroem
Tr[quadrupol] -14398.810821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002204 eV
added-field ion interaction 13.747100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45050E-01 rms(broyden)= 0.45039E-01
rms(prec ) = 0.57507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
23.5114 3.1130 2.4953 2.4953 2.3529 2.3529 1.1952 1.1952 1.1448 1.1448
1.1545 0.9184 0.9184 0.7182 0.7182 0.6221 0.6221 0.5623 0.5623 0.5190
0.4450 0.4450 0.3886 0.1435 0.3538 0.1668 0.1703 0.1728 0.1856 0.2012
0.1981 0.3220 0.3107 0.2871 0.2871 0.2765 0.2515 0.2515 0.2431 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.39718903
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404187.19142251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72069674
PAW double counting = 61580.85300629 -59959.80617331
entropy T*S EENTRO = -0.00203576
eigenvalues EBANDS = -2626.70681234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49375155 eV
energy without entropy = -410.49171579 energy(sigma->0) = -410.49307296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11789
total energy-change (2. order) :-0.4598839E-01 (-0.5506172E-03)
number of electron 674.0000008 magnetization 0.2435773
augmentation part 200.1834954 magnetization 0.2731550
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.226415 electrons x Angstroem
Tr[quadrupol] -14399.140698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001500 eV
added-field ion interaction 9.990091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36382E-01 rms(broyden)= 0.36372E-01
rms(prec ) = 0.43894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
23.3553 4.0921 2.4945 2.4945 2.3712 2.3712 1.3616 1.2675 1.2675 1.1663
1.1663 0.9403 0.9403 0.7221 0.7221 0.5800 0.5800 0.5813 0.5813 0.6016
0.5195 0.4444 0.4444 0.1449 0.3626 0.1667 0.1701 0.1728 0.1849 0.1982
0.2016 0.3264 0.3179 0.2943 0.2943 0.2878 0.2716 0.2502 0.2502 0.2427
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.64088381
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404196.36368778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71205297
PAW double counting = 61590.94039781 -59969.81222633
entropy T*S EENTRO = -0.00131555
eigenvalues EBANDS = -2613.89764518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53973993 eV
energy without entropy = -410.53842439 energy(sigma->0) = -410.53930142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11236
total energy-change (2. order) :-0.3946702E-01 (-0.3169851E-03)
number of electron 674.0000008 magnetization 0.1636933
augmentation part 200.1794026 magnetization 0.1764772
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.242524 electrons x Angstroem
Tr[quadrupol] -14398.639679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001721 eV
added-field ion interaction 10.700874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27922E-01 rms(broyden)= 0.27920E-01
rms(prec ) = 0.33307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3667
23.4902 5.3046 2.5054 2.5054 2.2866 2.2866 1.5023 1.2923 1.2923 1.1529
1.1529 0.9986 0.9986 0.7113 0.7113 0.6560 0.6560 0.6115 0.5521 0.5521
0.5239 0.4521 0.4521 0.3940 0.1448 0.3520 0.1667 0.1702 0.1728 0.1850
0.1982 0.2017 0.3149 0.3149 0.3166 0.2849 0.2849 0.2664 0.2418 0.2418
0.2507 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.35144566
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404188.15427651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66089405
PAW double counting = 61599.96229973 -59978.84955645
entropy T*S EENTRO = -0.00145946
eigenvalues EBANDS = -2622.79035429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.57920696 eV
energy without entropy = -410.57774750 energy(sigma->0) = -410.57872047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.3729557E-01 (-0.2387635E-03)
number of electron 674.0000008 magnetization -0.1455955
augmentation part 200.1717129 magnetization -0.1241875
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.251236 electrons x Angstroem
Tr[quadrupol] -14398.197909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001847 eV
added-field ion interaction 9.586056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24443E-01 rms(broyden)= 0.24441E-01
rms(prec ) = 0.27860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
23.8676 5.9997 2.4985 2.4985 2.3518 2.3518 1.7428 1.3634 1.1624 1.1624
1.0620 1.0620 0.8739 0.8739 0.7188 0.7188 0.7475 0.5642 0.5642 0.5716
0.5716 0.5254 0.4364 0.4364 0.3527 0.3527 0.1459 0.3296 0.3138 0.1667
0.1701 0.1728 0.1849 0.1982 0.2017 0.2876 0.2876 0.2778 0.2414 0.2414
0.2532 0.2532 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.23650219
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404182.52850162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61736304
PAW double counting = 61603.71266327 -59982.58572111
entropy T*S EENTRO = -0.00143995
eigenvalues EBANDS = -2627.30916866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61650252 eV
energy without entropy = -410.61506257 energy(sigma->0) = -410.61602254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10987
total energy-change (2. order) :-0.2628821E-01 (-0.1094903E-03)
number of electron 674.0000008 magnetization -0.3735677
augmentation part 200.1677701 magnetization -0.2923426
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.249415 electrons x Angstroem
Tr[quadrupol] -14397.935932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001820 eV
added-field ion interaction 7.284075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23563E-01 rms(broyden)= 0.23562E-01
rms(prec ) = 0.25311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
24.0817 7.0850 2.4928 2.4928 2.5911 2.5911 1.5656 1.5656 1.2314 1.2314
1.0826 1.0826 0.9540 0.9540 0.7170 0.7170 0.5860 0.5860 0.5957 0.5957
0.6175 0.5443 0.4858 0.4275 0.4275 0.3709 0.3340 0.1561 0.1668 0.1698
0.1732 0.1844 0.1983 0.2017 0.3164 0.2926 0.2926 0.2832 0.2788 0.2540
0.2540 0.2379 0.2418 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.93454790
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404180.28233597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58923545
PAW double counting = 61603.29721647 -59982.15039583
entropy T*S EENTRO = -0.00134776
eigenvalues EBANDS = -2627.27151130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.64279074 eV
energy without entropy = -410.64144297 energy(sigma->0) = -410.64234148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11669
total energy-change (2. order) :-0.6757706E-01 (-0.1595600E-03)
number of electron 674.0000008 magnetization -0.1779106
augmentation part 200.1636511 magnetization -0.0581689
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.245100 electrons x Angstroem
Tr[quadrupol] -14397.690329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001757 eV
added-field ion interaction 5.695482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24096E-01 rms(broyden)= 0.24094E-01
rms(prec ) = 0.24697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
19.7332 7.7822 2.2177 2.2177 2.5060 2.5060 1.8710 1.3191 1.3191 0.9574
0.9574 0.9619 0.6744 0.6744 0.6537 0.6537 0.6771 0.5655 0.5655 0.4348
0.4348 0.3889 0.3889 0.3449 0.3449 0.1664 0.1710 0.1710 0.1894 0.1894
0.1955 0.3061 0.2978 0.2805 0.2634 0.2325 0.2558 0.2481 0.2445 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.34601686
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404177.98071131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52350395
PAW double counting = 61603.99836215 -59982.83377856
entropy T*S EENTRO = -0.00122609
eigenvalues EBANDS = -2628.00433510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71036780 eV
energy without entropy = -410.70914170 energy(sigma->0) = -410.70995910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11631
total energy-change (2. order) :-0.5658142E-01 (-0.1115388E-03)
number of electron 674.0000008 magnetization -0.0073432
augmentation part 200.1580405 magnetization 0.0555992
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.239903 electrons x Angstroem
Tr[quadrupol] -14397.578103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001684 eV
added-field ion interaction 5.574733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13706E-01 rms(broyden)= 0.13705E-01
rms(prec ) = 0.14463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
19.8238 8.5768 2.2981 2.2981 2.5451 2.5451 1.7942 1.4029 1.4029 0.9966
0.9966 0.9386 0.9386 0.6670 0.6670 0.6306 0.6306 0.5569 0.5249 0.5249
0.4581 0.4581 0.3861 0.3459 0.3407 0.1657 0.1686 0.1710 0.1820 0.1872
0.1978 0.3168 0.3040 0.2983 0.2748 0.2314 0.2560 0.2560 0.2474 0.2448
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.22534130
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404177.81173423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48084735
PAW double counting = 61605.80282142 -59984.62327403
entropy T*S EENTRO = -0.00140812
eigenvalues EBANDS = -2628.08134321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76694922 eV
energy without entropy = -410.76554109 energy(sigma->0) = -410.76647984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10986
total energy-change (2. order) :-0.3424389E-01 (-0.4775770E-04)
number of electron 674.0000008 magnetization 0.0205484
augmentation part 200.1591684 magnetization 0.0353445
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.239647 electrons x Angstroem
Tr[quadrupol] -14397.958834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001680 eV
added-field ion interaction 16.294063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10649E-01 rms(broyden)= 0.10649E-01
rms(prec ) = 0.13593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
20.1713 9.3205 2.3406 2.3406 2.6281 2.3318 1.5866 1.5866 1.6057 1.0356
1.0356 0.9769 0.9769 0.6500 0.6500 0.6602 0.6602 0.5706 0.5706 0.5702
0.4588 0.4588 0.3955 0.3543 0.3404 0.3404 0.1658 0.1687 0.1710 0.1823
0.1875 0.1969 0.3106 0.3021 0.2907 0.2727 0.2576 0.2576 0.2350 0.2417
0.2457 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.94467534
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404175.72627802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44741675
PAW double counting = 61604.73459668 -59983.55280507
entropy T*S EENTRO = -0.00153036
eigenvalues EBANDS = -2640.88906873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80119310 eV
energy without entropy = -410.79966274 energy(sigma->0) = -410.80068298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10399
total energy-change (2. order) :-0.2051982E-01 (-0.1908378E-04)
number of electron 674.0000008 magnetization 0.0716064
augmentation part 200.1618390 magnetization 0.0715978
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.239169 electrons x Angstroem
Tr[quadrupol] -14398.130661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001673 eV
added-field ion interaction 21.256763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83350E-02 rms(broyden)= 0.83341E-02
rms(prec ) = 0.11267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
20.1368 10.2001 2.3324 2.3324 2.6509 2.1754 2.1754 1.4860 1.4860 1.0440
1.0440 0.9900 0.9635 0.9635 0.6950 0.6950 0.6240 0.6240 0.5772 0.5772
0.5049 0.4465 0.4465 0.3837 0.3667 0.3338 0.3338 0.1657 0.1783 0.1701
0.1701 0.1882 0.1968 0.3058 0.3009 0.2791 0.2665 0.2571 0.2571 0.2467
0.2467 0.2361 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.90738236
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404174.23622975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42640637
PAW double counting = 61601.50325114 -59980.31711740
entropy T*S EENTRO = -0.00155244
eigenvalues EBANDS = -2647.34565353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82171292 eV
energy without entropy = -410.82016049 energy(sigma->0) = -410.82119545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9750
total energy-change (2. order) :-0.7189371E-02 (-0.1191377E-04)
number of electron 674.0000008 magnetization 0.0896047
augmentation part 200.1623647 magnetization 0.0754465
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.238554 electrons x Angstroem
Tr[quadrupol] -14398.222058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001665 eV
added-field ion interaction 23.337360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57660E-02 rms(broyden)= 0.57647E-02
rms(prec ) = 0.67731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
20.2118 10.5710 2.3320 2.3320 2.7011 2.2749 2.2749 1.5298 1.5298 1.0339
1.0339 1.0242 1.0242 0.9403 0.7435 0.7435 0.6452 0.6452 0.5942 0.5942
0.5266 0.4494 0.4494 0.3668 0.3668 0.3906 0.1411 0.3495 0.1668 0.1707
0.1729 0.1888 0.1991 0.3117 0.3117 0.2994 0.2733 0.2638 0.2564 0.2564
0.2357 0.2415 0.2469 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.98798767
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404174.23128591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42348962
PAW double counting = 61600.05415439 -59978.86728297
entropy T*S EENTRO = -0.00157829
eigenvalues EBANDS = -2649.43618713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82890229 eV
energy without entropy = -410.82732401 energy(sigma->0) = -410.82837620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8183
total energy-change (2. order) :-0.1809361E-02 (-0.4327260E-05)
number of electron 674.0000008 magnetization 0.0269892
augmentation part 200.1621161 magnetization 0.0083847
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.236236 electrons x Angstroem
Tr[quadrupol] -14398.280960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001633 eV
added-field ion interaction 23.815380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49295E-02 rms(broyden)= 0.49289E-02
rms(prec ) = 0.53263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
11.6332 8.8440 2.6479 1.9748 1.9748 2.0705 2.0705 1.3825 1.3825 1.2276
0.8941 0.8941 0.8105 0.8105 0.6093 0.6093 0.5762 0.5762 0.4683 0.4683
0.5491 0.4708 0.3918 0.1300 0.3556 0.1930 0.1890 0.1666 0.1707 0.1729
0.3317 0.3054 0.3054 0.2936 0.2726 0.2359 0.2547 0.2531 0.2413 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.46603944
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404175.05068397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42675905
PAW double counting = 61599.54389930 -59978.35513778
entropy T*S EENTRO = -0.00159195
eigenvalues EBANDS = -2649.10179606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83071166 eV
energy without entropy = -410.82911970 energy(sigma->0) = -410.83018101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7932
total energy-change (2. order) :-0.4353700E-05 (-0.4514378E-05)
number of electron 674.0000008 magnetization 0.0269892
augmentation part 200.1621161 magnetization 0.0083847
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.232753 electrons x Angstroem
Tr[quadrupol] -14398.342925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001585 eV
added-field ion interaction 23.464302 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.11500966
Ewald energy TEWEN = 354358.29116700
-Hartree energ DENC = -404176.34356519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43166279
PAW double counting = 61598.59823878 -59977.41026434
entropy T*S EENTRO = -0.00160486
eigenvalues EBANDS = -2647.46199316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83071601 eV
energy without entropy = -410.82911115 energy(sigma->0) = -410.83018106
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0740 2 -74.0642 3 -74.0760 4 -74.0674 5 -74.0670
6 -74.0609 7 -74.0692 8 -74.0661 9 -74.0740 10 -74.0736
11 -74.0777 12 -74.0730 13 -74.0712 14 -74.0708 15 -74.0701
16 -74.0685 17 -74.5936 18 -74.5841 19 -74.5814 20 -74.5722
21 -74.5797 22 -74.5740 23 -74.5727 24 -74.5890 25 -74.5805
26 -74.5764 27 -74.5713 28 -74.5779 29 -74.5995 30 -74.5959
31 -74.5772 32 -74.5936 33 -74.5642 34 -74.5386 35 -74.5954
36 -74.5725 37 -74.5620 38 -74.5656 39 -74.5700 40 -74.5721
41 -74.5593 42 -74.5543 43 -74.5531 44 -74.5635 45 -74.5470
46 -74.5696 47 -74.5965 48 -74.5597 49 -74.0474 50 -74.0363
51 -74.0643 52 -74.0573 53 -74.0593 54 -74.0379 55 -74.0267
56 -74.0586 57 -74.0444 58 -74.0348 59 -74.0401 60 -74.0711
61 -74.0596 62 -74.0429 63 -74.0511 64 -74.0574 65 -37.8611
66 -39.6525 67 -39.9520 68 -40.7409 69 -76.7288 70 -76.6295
71 -75.8943 72 -75.8941 73 -94.7478
E-fermi : -0.3954 XC(G=0): -5.0927 alpha+bet : -5.3490
Fermi energy: -0.3953990274
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3254 1.00000
2 -21.3990 1.00000
3 -20.0832 1.00000
4 -19.2836 1.00000
5 -11.7006 1.00000
6 -10.0172 1.00000
7 -9.0547 1.00000
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319 -0.5298 1.00048
320 -0.5265 1.00066
321 -0.5173 1.00152
322 -0.4220 0.88667
323 -0.4101 0.73671
324 -0.3655 0.08128
325 -0.3599 0.03662
326 -0.3567 0.01663
327 -0.3541 0.00350
328 -0.3523 -0.00411
329 -0.3517 -0.00652
330 -0.3509 -0.00961
331 -0.3489 -0.01639
332 -0.3477 -0.01963
333 -0.3438 -0.02812
334 -0.3399 -0.03310
335 -0.3385 -0.03419
336 -0.3064 -0.01518
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338 -0.3017 -0.01178
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351 -0.0884 -0.00000
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355 0.1821 -0.00000
356 0.1828 -0.00000
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358 0.2122 -0.00000
359 0.2138 -0.00000
360 0.2628 -0.00000
361 0.5054 -0.00000
362 0.5468 -0.00000
363 0.6027 -0.00000
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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) -37.83872
E6 (eV) : -20.0180
E8 (eV) : -17.8207
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 390022.70264388984.15819************ -521.00211 -148.17553 122.22174
Hartree400120.23032399342.33648************ -332.15530 -102.72734 123.64411
E(xc) -2990.21368 -2991.30920 -3009.01282 -0.78226 -0.16885 -0.07779
Local ************************807756.49997 840.94856 250.09362 -247.88960
n-local 307.18006 309.03990 247.09494 1.05163 0.79012 0.15775
augment 3336.47289 3337.01507 3449.60071 0.22822 -1.00122 -0.14971
Kinetic 9862.08249 9858.69343 10165.62111 10.60665 -0.25785 0.61249
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79434 -39.71811 -26.82820 0.02985 0.01034 -0.02227
-------------------------------------------------------------------------------------
Total -62.71187 -64.15576 5.72903 -1.07478 -1.43671 -1.50328
in kB -32.48833 -33.23634 2.96796 -0.55680 -0.74430 -0.77878
external pressure = -20.92 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.105E+00 -.430E+00 0.288E+04 0.128E+00 0.450E+00 -.288E+04 -.153E-02 -.204E-02 -.110E+01 -.253E-01 -.700E-02 0.180E-01
-.143E+00 -.376E+00 0.288E+04 0.156E+00 0.399E+00 -.288E+04 0.128E-01 -.764E-02 -.108E+01 -.269E-01 -.139E-01 0.233E-01
-.469E+00 -.877E+00 0.288E+04 0.462E+00 0.849E+00 -.288E+04 0.109E-02 0.250E-01 -.111E+01 0.138E-01 0.132E-01 0.285E-01
-.728E+00 -.484E+00 0.288E+04 0.718E+00 0.516E+00 -.288E+04 -.916E-03 -.225E-01 -.112E+01 0.277E-01 -.171E-02 0.228E-01
-.124E+00 0.229E+00 0.288E+04 0.123E+00 -.261E+00 -.288E+04 0.670E-02 0.317E-01 -.109E+01 -.778E-02 -.279E-02 0.847E-02
-.763E+00 -.437E-01 0.288E+04 0.722E+00 0.428E-01 -.288E+04 0.173E-01 0.301E-02 -.119E+01 0.283E-01 0.812E-02 0.222E-01
-.504E+00 0.145E-01 0.288E+04 0.516E+00 -.485E-01 -.288E+04 -.176E-01 0.140E-01 -.114E+01 0.792E-02 0.252E-01 0.208E-01
-.333E+00 0.217E+00 0.288E+04 0.316E+00 -.198E+00 -.288E+04 0.219E-01 0.256E-03 -.113E+01 -.629E-02 -.145E-01 0.112E-01
0.111E+00 -.523E+00 0.288E+04 -.119E+00 0.569E+00 -.288E+04 -.195E-01 -.188E-01 -.112E+01 0.256E-01 -.106E-01 0.966E-02
0.112E+01 0.157E+00 0.288E+04 -.111E+01 -.133E+00 -.288E+04 -.177E-01 -.562E-02 -.112E+01 -.810E-02 -.167E-01 -.548E-02
0.774E+00 -.911E-02 0.288E+04 -.759E+00 0.365E-01 -.288E+04 -.569E-02 -.683E-02 -.111E+01 -.264E-01 -.197E-01 0.778E-02
-.550E+00 -.585E-01 0.288E+04 0.523E+00 0.713E-01 -.288E+04 0.237E-01 -.225E-01 -.112E+01 0.196E-01 0.363E-02 0.585E-02
0.217E+00 0.244E+00 0.288E+04 -.200E+00 -.279E+00 -.288E+04 -.225E-01 0.161E-01 -.115E+01 0.715E-02 0.227E-01 0.161E-01
0.197E+00 0.341E+00 0.288E+04 -.200E+00 -.360E+00 -.288E+04 -.100E-02 0.218E-02 -.112E+01 0.909E-02 0.198E-01 0.858E-02
0.860E+00 0.722E+00 0.288E+04 -.808E+00 -.710E+00 -.288E+04 -.290E-01 -.133E-01 -.110E+01 -.291E-01 0.470E-04 0.627E-02
0.450E+00 0.104E+01 0.288E+04 -.460E+00 -.103E+01 -.288E+04 0.191E-01 -.920E-02 -.110E+01 -.926E-02 -.573E-02 -.474E-02
0.220E+01 -.165E+01 0.106E+04 -.216E+01 0.164E+01 -.106E+04 -.319E-01 -.498E-03 -.329E+00 -.422E-01 0.209E-02 0.143E-01
-.171E+01 -.265E+00 0.107E+04 0.177E+01 0.284E+00 -.107E+04 -.179E-01 -.241E-01 -.318E+00 -.389E-01 0.174E-02 0.114E-01
-.207E+01 -.305E+01 0.106E+04 0.208E+01 0.306E+01 -.106E+04 0.220E-01 0.376E-02 -.321E+00 -.242E-01 -.425E-03 0.313E-01
0.272E+01 0.169E+01 0.106E+04 -.268E+01 -.167E+01 -.106E+04 0.456E-02 -.244E-01 -.255E+00 -.188E-01 -.137E-01 -.188E-01
0.991E+00 0.124E+01 0.106E+04 -.988E+00 -.121E+01 -.106E+04 0.677E-02 -.326E-01 -.301E+00 -.294E-01 -.167E-01 0.447E-01
0.211E+01 0.382E+01 0.106E+04 -.208E+01 -.377E+01 -.106E+04 0.974E-03 -.174E-01 -.269E+00 -.825E-02 -.287E-01 0.950E-02
-.991E+00 -.107E+01 0.106E+04 0.101E+01 0.113E+01 -.106E+04 0.118E-01 -.420E-01 -.321E+00 -.346E-02 -.282E-01 0.215E-01
-.100E+01 0.147E+01 0.106E+04 0.110E+01 -.140E+01 -.106E+04 -.301E-01 -.297E-01 -.366E+00 -.160E-01 -.207E-01 0.939E-02
-.209E+01 -.112E+01 0.107E+04 0.204E+01 0.116E+01 -.107E+04 0.102E-01 -.322E-01 -.310E+00 0.225E-01 0.182E-01 0.416E-01
-.167E+01 -.389E+01 0.107E+04 0.164E+01 0.386E+01 -.107E+04 -.383E-02 0.412E-03 -.274E+00 0.417E-01 0.156E-01 0.288E-01
0.118E+01 0.126E+01 0.107E+04 -.123E+01 -.127E+01 -.107E+04 0.554E-02 -.966E-02 -.241E+00 0.353E-01 0.378E-02 0.105E-01
0.155E+01 -.255E+01 0.106E+04 -.157E+01 0.250E+01 -.106E+04 0.159E-01 -.138E-01 -.235E+00 0.248E-01 0.184E-01 0.114E-01
-.269E+01 0.269E+01 0.107E+04 0.269E+01 -.269E+01 -.107E+04 0.454E-02 -.208E-01 -.333E+00 0.652E-02 0.146E-01 0.581E-01
0.881E+00 0.368E+00 0.106E+04 -.904E+00 -.389E+00 -.106E+04 0.591E-02 0.430E-02 -.321E+00 0.756E-02 0.202E-01 0.621E-01
0.152E+01 0.421E+01 0.107E+04 -.159E+01 -.420E+01 -.107E+04 0.126E-01 -.214E-01 -.331E+00 0.177E-01 0.670E-02 0.581E-01
-.902E+00 -.171E+01 0.106E+04 0.895E+00 0.163E+01 -.106E+04 -.979E-02 0.249E-01 -.338E+00 0.253E-01 0.708E-02 0.408E-01
0.828E+01 0.179E+02 -.755E+03 -.833E+01 -.178E+02 0.755E+03 0.143E-01 -.810E-01 0.294E+00 0.587E-01 -.327E-01 -.130E-02
0.156E+02 -.503E+01 -.756E+03 -.156E+02 0.500E+01 0.755E+03 -.597E-01 0.217E-01 0.272E+00 0.353E-01 0.152E-01 -.168E-01
0.114E+02 0.107E+02 -.775E+03 -.112E+02 -.106E+02 0.775E+03 -.101E+00 -.932E-01 0.361E+00 -.897E-02 -.455E-01 -.320E-01
0.360E+01 -.322E+01 -.768E+03 -.355E+01 0.317E+01 0.768E+03 -.645E-02 0.376E-01 0.514E+00 -.542E-01 0.138E-01 -.286E-01
0.228E+01 0.138E+02 -.771E+03 -.224E+01 -.138E+02 0.771E+03 -.460E-01 -.323E-01 0.502E+00 0.146E-01 0.159E-01 0.159E-01
-.269E+01 -.561E+01 -.778E+03 0.272E+01 0.559E+01 0.778E+03 0.792E-02 0.742E-02 0.514E+00 -.380E-01 0.185E-01 -.174E-01
0.294E+01 0.684E+01 -.776E+03 -.296E+01 -.682E+01 0.776E+03 0.102E-01 0.150E-01 0.485E+00 0.124E-01 -.384E-01 -.141E-01
0.728E+01 -.712E+01 -.771E+03 -.724E+01 0.708E+01 0.770E+03 -.280E-01 -.716E-02 0.542E+00 -.671E-02 0.602E-01 0.168E-02
-.152E+02 -.800E+01 -.758E+03 0.152E+02 0.797E+01 0.757E+03 0.594E-01 0.175E-01 0.473E+00 -.377E-01 0.410E-02 -.265E-01
-.956E+01 0.144E+02 -.746E+03 0.957E+01 -.144E+02 0.745E+03 0.283E-02 -.210E-01 0.611E+00 0.101E-01 -.910E-02 0.596E-02
-.396E+01 -.911E+01 -.741E+03 0.389E+01 0.907E+01 0.741E+03 0.357E-01 0.982E-02 0.261E+00 0.567E-01 0.254E-02 -.119E-01
-.928E+01 0.593E+01 -.770E+03 0.931E+01 -.592E+01 0.769E+03 0.235E-01 0.332E-01 0.537E+00 -.594E-01 -.216E-01 -.265E-01
-.729E+01 -.154E+02 -.766E+03 0.729E+01 0.154E+02 0.766E+03 0.222E-02 0.457E-01 0.492E+00 0.119E-01 -.122E-01 -.323E-01
-.203E+01 -.179E+01 -.776E+03 0.201E+01 0.182E+01 0.776E+03 0.343E-01 -.737E-02 0.539E+00 -.134E-01 -.272E-01 -.290E-01
0.261E+01 -.193E+02 -.765E+03 -.266E+01 0.191E+02 0.765E+03 0.316E-01 0.995E-01 0.424E+00 0.328E-01 0.315E-01 -.166E-01
-.336E+01 0.542E+01 -.775E+03 0.335E+01 -.540E+01 0.775E+03 0.950E-02 -.468E-01 0.491E+00 -.137E-01 0.247E-01 0.186E-02
0.296E+01 0.611E+02 -.243E+04 -.281E+01 -.614E+02 0.243E+04 -.182E+00 0.301E+00 0.138E+01 0.368E-01 -.253E-01 -.502E-01
0.239E+02 0.654E+02 -.259E+04 -.240E+02 -.656E+02 0.259E+04 -.572E-02 0.209E+00 0.105E+01 0.378E-01 -.200E-01 -.260E-01
0.777E+02 0.676E+02 -.250E+04 -.784E+02 -.687E+02 0.250E+04 0.608E+00 0.118E+01 0.260E+01 0.350E-01 -.217E-01 -.124E-02
-.142E+02 0.705E+02 -.258E+04 0.142E+02 -.707E+02 0.258E+04 -.208E-01 0.192E+00 0.937E+00 -.639E-02 0.255E-02 -.458E-01
0.197E+02 -.924E+02 -.246E+04 -.193E+02 0.935E+02 0.246E+04 -.464E+00 -.113E+01 0.188E+01 0.319E-01 0.184E-01 -.191E-01
0.125E+02 -.286E+02 -.261E+04 -.126E+02 0.286E+02 0.261E+04 0.793E-01 -.885E-01 0.937E+00 -.880E-02 0.357E-01 -.188E-01
0.569E+02 -.348E+02 -.257E+04 -.573E+02 0.350E+02 0.257E+04 0.378E+00 -.231E+00 0.118E+01 -.328E-02 0.436E-01 0.106E-01
0.794E+01 0.453E+01 -.263E+04 -.798E+01 -.457E+01 0.263E+04 0.381E-01 0.148E-01 0.973E+00 -.144E-02 0.384E-01 -.187E-01
0.140E+02 0.210E+02 -.263E+04 -.140E+02 -.211E+02 0.263E+04 0.770E-01 0.179E+00 0.105E+01 0.634E-02 -.369E-01 -.120E-01
0.363E+01 0.150E+02 -.261E+04 -.374E+01 -.150E+02 0.261E+04 0.164E+00 0.141E-01 0.109E+01 -.351E-01 -.161E-01 -.394E-02
-.246E+02 0.198E+02 -.262E+04 0.247E+02 -.198E+02 0.262E+04 -.454E-01 0.314E-01 0.103E+01 -.381E-01 -.142E-01 -.302E-01
-.792E+02 0.233E+02 -.253E+04 0.795E+02 -.232E+02 0.253E+04 -.255E+00 -.247E-01 0.111E+01 -.380E-01 -.165E-01 -.511E-01
-.141E+02 -.240E+02 -.263E+04 0.141E+02 0.239E+02 0.263E+04 0.354E-02 0.573E-01 0.980E+00 0.567E-02 -.338E-02 -.320E-01
-.517E+02 -.837E+02 -.250E+04 0.518E+02 0.835E+02 0.250E+04 -.136E+00 0.150E+00 -.139E+00 0.635E-02 -.186E-02 -.509E-01
-.651E+01 -.556E+02 -.261E+04 0.661E+01 0.557E+02 0.261E+04 -.110E+00 -.655E-01 0.975E+00 0.440E-02 -.500E-02 -.320E-01
-.335E+02 -.301E+02 -.261E+04 0.335E+02 0.301E+02 0.261E+04 0.196E-01 -.701E-02 0.976E+00 -.359E-01 0.226E-01 -.214E-01
-.117E+02 0.461E+02 -.274E+03 0.124E+02 -.453E+02 0.275E+03 -.174E-01 0.381E+00 0.157E+00 0.930E-03 -.626E-02 -.391E-02
-.431E+02 -.528E+02 -.248E+03 0.457E+02 0.553E+02 0.245E+03 -.217E+01 -.293E+01 0.451E+01 0.365E-02 0.467E-02 -.625E-02
-.348E+02 0.377E+02 -.309E+03 0.429E+02 -.414E+02 0.312E+03 -.743E+01 0.326E+01 -.266E+01 -.423E-02 -.113E-02 -.677E-03
0.157E+02 -.980E+02 -.327E+03 -.151E+02 0.109E+03 0.330E+03 -.842E+00 -.886E+01 -.260E+01 -.295E-02 0.337E-02 0.280E-02
-.683E+02 -.966E+02 -.159E+04 0.494E+02 0.917E+02 0.158E+04 0.191E+02 0.564E+01 0.188E+01 0.138E-01 0.271E-02 -.425E-02
0.190E+03 0.148E+02 -.182E+04 -.226E+03 -.393E+02 0.180E+04 0.353E+02 0.231E+02 0.144E+02 -.152E-01 0.406E-02 0.963E-02
-.287E+03 0.174E+03 -.163E+04 0.316E+03 -.189E+03 0.163E+04 -.305E+02 0.131E+02 0.415E+01 0.283E-01 -.202E-01 0.214E-01
0.255E+03 -.103E+03 -.171E+04 -.289E+03 0.120E+03 0.171E+04 0.333E+02 -.185E+02 0.161E+01 -.265E-01 0.101E-01 0.303E-01
-.574E+02 0.623E+02 -.179E+04 0.597E+02 -.595E+02 0.181E+04 -.410E+00 -.855E+00 -.182E+02 0.613E-02 -.710E-02 0.377E-01
-----------------------------------------------------------------------------------------------
-.465E+02 -.148E+02 -.589E+01 -.369E-12 0.171E-12 -.177E-10 0.465E+02 0.148E+02 0.580E+01 0.190E-02 -.977E-02 0.906E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00879 6.36702 0.03919 -0.003864 0.010852 -0.120972
9.62258 8.76722 0.03738 -0.000711 0.000786 -0.127551
8.23677 6.36644 0.04021 0.007458 0.009303 -0.112295
6.85041 8.76760 0.03995 0.015793 0.008247 -0.146495
12.39453 3.96602 0.04003 -0.002504 -0.002157 -0.118290
11.00819 1.56573 0.04045 0.004803 0.010190 -0.137640
9.62295 3.96626 0.03991 0.002786 0.005149 -0.142882
2.69263 1.56623 0.03936 -0.001598 0.005425 -0.128445
15.16639 8.76702 0.04261 -0.001751 0.016534 -0.142166
13.78113 6.36717 0.04174 -0.022196 0.001348 -0.148586
12.39492 8.76721 0.04018 -0.017023 0.000763 -0.134003
5.46402 6.36739 0.04211 0.015694 -0.005956 -0.146389
8.23714 1.56534 0.04041 0.001971 0.004024 -0.138856
6.85096 3.96637 0.04033 0.005025 0.002741 -0.113332
5.46578 1.56643 0.04026 -0.005890 -0.001056 -0.114722
4.07901 3.96696 0.04055 0.000267 -0.008410 -0.133566
12.39570 7.16570 2.31771 -0.031901 -0.005806 0.060684
11.00903 4.76610 2.31726 0.002828 -0.003137 0.054943
9.62261 7.16615 2.31837 0.003655 0.013442 0.092924
13.78209 4.76687 2.31960 0.025485 -0.017871 0.094589
11.00840 9.56705 2.31727 -0.019608 -0.013554 0.075379
4.07936 2.36790 2.31944 0.017465 0.001651 0.092384
8.23671 9.56741 2.31674 0.027245 -0.002302 0.029542
12.39604 2.36732 2.32021 0.049803 0.019233 0.102973
8.23576 4.76619 2.31844 -0.020448 0.021157 0.083282
6.84954 7.16565 2.31805 0.007601 -0.015577 0.109702
5.46380 4.76687 2.32038 -0.006550 -0.012461 0.121368
15.16591 7.16452 2.31788 0.018641 -0.042319 0.118122
9.62264 2.36610 2.31742 0.006775 -0.007608 0.059138
13.78072 9.56615 2.31743 -0.009251 0.003948 0.087529
6.85012 2.36697 2.31942 -0.046304 0.001620 0.079856
16.55192 9.56513 2.31812 0.009119 -0.040250 0.116586
5.46416 3.16226 4.58084 0.021599 0.007155 0.045849
4.08152 5.55918 4.58014 -0.022537 0.013477 -0.037200
2.70017 3.16316 4.57968 0.007847 -0.015055 0.100932
12.39252 5.55771 4.56537 -0.013117 0.000932 0.091344
6.85447 0.76174 4.56719 0.008606 0.002442 0.110343
11.00848 7.95939 4.56842 -0.006729 0.003953 0.072978
4.07829 0.75827 4.56794 0.008003 -0.010362 0.056206
13.78043 7.96198 4.56351 0.003509 0.017724 0.103646
9.62147 5.55609 4.57024 0.006818 -0.016275 0.108339
8.23871 3.15994 4.56423 0.021460 -0.018744 0.110384
6.85026 5.56044 4.57949 0.021142 -0.033778 0.043537
11.00817 3.15769 4.56726 -0.011311 0.018421 0.120570
8.23566 7.96115 4.56798 0.004919 0.023669 0.045984
1.30446 0.76076 4.56458 0.003000 -0.003760 0.090062
5.46374 7.95723 4.57357 0.019161 -0.007507 0.110872
9.62281 0.76250 4.56841 -0.018617 -0.004819 0.122124
6.87182 3.93870 6.87163 0.006084 -0.045082 0.031449
5.46584 1.53648 6.86553 -0.011550 0.048538 0.013414
4.06777 3.94129 6.88620 -0.020440 0.076687 -0.191655
8.23905 1.54991 6.88638 0.005845 0.051506 0.162229
5.46896 6.37068 6.87339 0.050224 -0.011318 -0.295099
15.15986 8.76237 6.86915 0.011090 -0.022804 0.011129
13.75952 6.36275 6.85803 -0.003360 0.017599 -0.127588
12.39100 8.75303 6.87171 0.002950 0.011840 -0.037706
2.68795 1.54027 6.86660 0.011330 0.021756 0.016901
12.38339 3.95045 6.86924 0.014362 0.011738 0.003384
11.00909 1.55045 6.87444 -0.005435 -0.000272 -0.047345
9.62746 3.94883 6.88729 -0.057779 -0.012102 0.138049
9.62263 8.74896 6.87280 -0.000212 -0.004913 -0.023545
8.25083 6.35706 6.87937 -0.039080 -0.052432 0.139487
6.85676 8.75794 6.86940 -0.005141 -0.012503 -0.001578
11.00624 6.35236 6.87576 -0.006938 -0.003137 -0.041783
8.16631 3.32523 9.29455 0.593584 1.213986 0.301322
8.00886 5.43141 9.00558 0.456647 -0.398032 1.151992
5.53593 4.73981 9.43043 0.656270 -0.417432 0.368597
4.78509 6.00075 9.39254 -0.259270 1.826542 0.561157
7.57118 4.90142 9.79036 0.161890 0.759635 -6.437537
4.68611 5.09832 9.13279 -0.714256 -1.370006 -0.630713
8.91971 3.66842 10.94649 -1.207472 -2.099258 0.328044
6.22684 5.01487 11.25925 -1.635189 -1.490915 2.936024
7.59894 4.39860 11.35153 1.909275 1.964959 1.102589
-----------------------------------------------------------------------------------
total drift: 0.001015 0.000256 -0.004648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -448.6694342492 eV
energy without entropy= -448.6678293866 energy(sigma->0) = -448.66889929
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.216 7.202 7.794
2 0.376 0.216 7.203 7.794
3 0.376 0.216 7.202 7.794
4 0.376 0.216 7.203 7.795
5 0.376 0.216 7.203 7.795
6 0.376 0.216 7.205 7.797
7 0.376 0.216 7.203 7.795
8 0.375 0.216 7.203 7.794
9 0.376 0.217 7.204 7.797
10 0.376 0.217 7.203 7.795
11 0.376 0.216 7.203 7.796
12 0.376 0.216 7.203 7.796
13 0.376 0.216 7.204 7.796
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.795
16 0.376 0.216 7.203 7.795
17 0.367 0.277 7.198 7.841
18 0.367 0.276 7.198 7.841
19 0.367 0.276 7.197 7.839
20 0.366 0.276 7.200 7.842
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.199 7.840
23 0.366 0.276 7.199 7.841
24 0.367 0.276 7.197 7.839
25 0.367 0.276 7.198 7.841
26 0.366 0.275 7.198 7.840
27 0.366 0.275 7.199 7.841
28 0.367 0.276 7.199 7.842
29 0.367 0.277 7.196 7.840
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.199 7.841
32 0.367 0.276 7.197 7.840
33 0.365 0.273 7.196 7.834
34 0.365 0.272 7.201 7.838
35 0.366 0.275 7.192 7.832
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.197 7.836
38 0.365 0.273 7.197 7.835
39 0.366 0.273 7.197 7.836
40 0.366 0.274 7.198 7.837
41 0.365 0.272 7.198 7.836
42 0.366 0.273 7.198 7.836
43 0.365 0.273 7.198 7.836
44 0.366 0.274 7.198 7.837
45 0.366 0.272 7.200 7.838
46 0.366 0.274 7.197 7.837
47 0.366 0.275 7.192 7.833
48 0.366 0.273 7.198 7.837
49 0.369 0.214 7.216 7.799
50 0.375 0.214 7.205 7.794
51 0.356 0.210 7.211 7.777
52 0.372 0.216 7.200 7.788
53 0.363 0.214 7.217 7.794
54 0.375 0.214 7.204 7.793
55 0.374 0.212 7.212 7.798
56 0.376 0.215 7.200 7.791
57 0.375 0.214 7.203 7.793
58 0.375 0.213 7.205 7.793
59 0.375 0.214 7.203 7.791
60 0.372 0.216 7.201 7.789
61 0.376 0.215 7.201 7.793
62 0.381 0.221 7.209 7.812
63 0.375 0.215 7.202 7.792
64 0.376 0.215 7.201 7.792
65 0.625 0.094 0.032 0.752
66 1.048 0.590 0.295 1.933
67 1.175 0.691 0.373 2.239
68 1.215 0.691 0.389 2.296
69 0.151 0.639 0.000 0.791
70 0.147 0.643 0.000 0.791
71 0.158 0.613 0.000 0.771
72 0.156 0.623 0.000 0.779
73 0.521 0.646 0.117 1.284
--------------------------------------------------
tot 28.89 20.91 462.07 511.87
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
71 0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 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 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5712.026
User time (sec): 4786.639
System time (sec): 925.387
Elapsed time (sec): 5719.160
Maximum memory used (kb): 219596.
Average memory used (kb): N/A
Minor page faults: 525163
Major page faults: 7
Voluntary context switches: 3313