./iterations/neb0_image03_iter20_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 2024.09.18 22:19:07
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 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.411 0.913 0.001- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80
26 2.80
4 0.161 0.913 0.001- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80
20 2.80
6 0.911 0.163 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.661 0.413 0.001- 5 2.77 6 2.77 3 2.77 14 2.77 1 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.161 0.163 0.001- 5 2.77 6 2.77 4 2.77 16 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 1 2.77 2 2.77 10 2.77 15 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 16 2.77 14 2.77 10 2.77 3 2.77 4 2.77 28 2.80 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 3 2.77 12 2.77 16 2.77 13 2.77 25 2.80 31 2.80
27 2.80
15 0.411 0.163 0.001- 11 2.77 14 2.77 16 2.77 13 2.77 2 2.77 8 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 5 2.77 8 2.77 15 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80
27 2.80
17 0.745 0.746 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 30 2.77 21 2.77 20 2.77
28 2.77 10 2.80 1 2.80 11 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.77 44 2.77 17 2.77 29 2.77 24 2.77 19 2.77 20 2.77
25 2.77 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.76 21 2.77 23 2.77 17 2.77 25 2.77 18 2.77 26 2.77
41 2.77 3 2.80 1 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.76 36 2.76 28 2.77 27 2.77 24 2.77 22 2.77 17 2.77 35 2.77
18 2.77 16 2.80 10 2.80 5 2.80
21 0.494 0.996 0.080- 39 2.76 38 2.77 37 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.245 0.246 0.080- 39 2.76 35 2.77 31 2.77 33 2.77 24 2.77 27 2.77 20 2.77 21 2.77
23 2.77 16 2.80 15 2.80 8 2.80
23 0.245 0.996 0.080- 39 2.76 46 2.77 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.247 0.080- 46 2.76 44 2.76 35 2.77 22 2.77 20 2.77 23 2.77 18 2.77 29 2.78
32 2.78 5 2.80 8 2.80 6 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 42 2.77 26 2.77 27 2.77 19 2.77 31 2.77 29 2.77
18 2.77 14 2.80 3 2.80 7 2.80
26 0.245 0.746 0.080- 45 2.76 47 2.76 25 2.77 32 2.77 28 2.77 27 2.77 43 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.080- 34 2.76 43 2.76 28 2.77 20 2.77 22 2.77 33 2.77 31 2.77 26 2.77
25 2.77 16 2.80 14 2.80 12 2.80
28 0.995 0.746 0.080- 40 2.76 34 2.76 47 2.77 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.78 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.996 0.080- 40 2.76 37 2.76 48 2.76 17 2.77 29 2.77 21 2.77 32 2.77 31 2.78
28 2.78 9 2.80 11 2.80 13 2.80
31 0.494 0.246 0.080- 42 2.76 33 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.995 0.996 0.080- 46 2.76 48 2.76 26 2.77 47 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.80
33 0.328 0.329 0.158- 31 2.76 22 2.77 43 2.77 35 2.77 27 2.77 34 2.77 37 2.77 42 2.77
39 2.78 49 2.79 51 2.79 50 2.80
34 0.078 0.579 0.158- 27 2.76 20 2.76 28 2.76 35 2.77 47 2.77 33 2.77 40 2.77 43 2.77
36 2.78 53 2.79 55 2.79 51 2.80
35 0.079 0.329 0.158- 22 2.77 34 2.77 33 2.77 24 2.77 51 2.77 39 2.77 20 2.77 36 2.77
46 2.78 44 2.78 58 2.79 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 55 2.77
34 2.78 40 2.78 64 2.80 58 2.80
37 0.578 0.079 0.158- 30 2.76 48 2.77 31 2.77 42 2.77 21 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.82
38 0.578 0.829 0.158- 19 2.76 17 2.76 21 2.77 39 2.77 45 2.77 36 2.77 40 2.77 41 2.78
37 2.78 56 2.79 61 2.80 64 2.81
39 0.328 0.079 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 57 2.80 61 2.81
40 0.828 0.829 0.157- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77
36 2.78 55 2.78 54 2.80 56 2.80
41 0.578 0.578 0.158- 25 2.76 42 2.77 18 2.77 44 2.77 43 2.77 36 2.77 19 2.77 38 2.78
45 2.78 64 2.79 62 2.80 60 2.82
42 0.579 0.329 0.158- 29 2.76 31 2.76 48 2.76 41 2.77 44 2.77 25 2.77 37 2.77 43 2.77
33 2.77 49 2.78 60 2.82 52 2.83
43 0.329 0.579 0.158- 25 2.76 27 2.76 33 2.77 41 2.77 26 2.77 42 2.77 47 2.77 53 2.77
34 2.77 45 2.77 49 2.81 62 2.81
44 0.828 0.329 0.158- 24 2.76 29 2.76 42 2.77 41 2.77 48 2.77 36 2.77 46 2.77 18 2.77
35 2.78 58 2.79 59 2.80 60 2.82
45 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.078 0.079 0.157- 32 2.76 24 2.76 23 2.77 44 2.77 48 2.77 45 2.77 39 2.77 47 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.829 0.158- 26 2.76 28 2.77 53 2.77 34 2.77 32 2.77 45 2.77 40 2.77 43 2.77
46 2.77 48 2.78 63 2.79 54 2.80
48 0.828 0.079 0.158- 30 2.76 32 2.76 42 2.76 37 2.77 29 2.77 44 2.77 40 2.77 46 2.77
47 2.78 59 2.79 54 2.80 52 2.82
49 0.415 0.410 0.237- 52 2.75 60 2.75 50 2.77 42 2.78 62 2.79 33 2.79 51 2.80 43 2.81
53 2.81
50 0.412 0.160 0.236- 56 2.76 61 2.77 49 2.77 57 2.78 52 2.78 51 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.411 0.236- 58 2.77 35 2.77 57 2.77 50 2.78 55 2.79 33 2.79 53 2.80 34 2.80
49 2.80
52 0.662 0.162 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 56 2.77 50 2.78 48 2.82 37 2.82
42 2.83
53 0.162 0.663 0.236- 68 2.66 63 2.76 47 2.77 54 2.77 43 2.77 62 2.78 34 2.79 51 2.80
55 2.80 49 2.81
54 0.911 0.912 0.237- 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 0.909 0.663 0.236- 64 2.75 56 2.75 36 2.77 54 2.78 58 2.78 40 2.78 51 2.79 34 2.79
53 2.80
56 0.661 0.912 0.237- 55 2.75 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80
37 2.80
57 0.162 0.161 0.237- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.78 57 2.78 44 2.79 35 2.79
36 2.80
59 0.912 0.161 0.237- 54 2.77 58 2.77 60 2.77 57 2.77 52 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.662 0.411 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 64 2.77 62 2.78 44 2.82 42 2.82
41 2.82
61 0.412 0.911 0.237- 62 2.76 63 2.77 50 2.77 64 2.77 56 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.413 0.662 0.237- 66 2.26 64 2.75 61 2.76 63 2.77 60 2.78 53 2.78 49 2.79 41 2.80
43 2.81 45 2.81
63 0.162 0.912 0.237- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.77 54 2.78 47 2.79 45 2.80
46 2.80
64 0.662 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.81
65 0.564 0.362 0.322- 69 1.56 66 2.06
66 0.448 0.573 0.309- 69 0.98 65 2.06 62 2.26
67 0.254 0.495 0.325- 70 0.99 68 1.54
68 0.115 0.633 0.324- 70 0.98 67 1.54 53 2.66
69 0.430 0.507 0.326- 66 0.98 65 1.56
70 0.157 0.535 0.314- 68 0.98 67 0.99
71 0.604 0.363 0.375-
72 0.316 0.494 0.393-
73 0.456 0.484 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)
0.661083830 0.663071290 0.001023300
0.411141050 0.912973840 0.000902200
0.411188460 0.663001280 0.001105510
0.161128000 0.913075880 0.001011700
0.911209280 0.412888830 0.001087270
0.911157560 0.162979660 0.001057850
0.661186830 0.412991270 0.001006770
0.161028920 0.163051720 0.001010060
0.911144500 0.913043240 0.001160270
0.911075760 0.663024940 0.001077160
0.661094790 0.912979410 0.001041680
0.161128540 0.662996470 0.001109630
0.661227870 0.162897510 0.001048330
0.411177960 0.412978050 0.001114990
0.411164020 0.162993320 0.001097180
0.161137140 0.412965650 0.001071970
0.744556640 0.746074390 0.080006020
0.744604450 0.496171140 0.079992770
0.494508180 0.746272820 0.080106260
0.994877930 0.496164180 0.080140750
0.494448470 0.996137950 0.080017530
0.244546310 0.246496510 0.080164270
0.244640720 0.996301560 0.079870060
0.994915840 0.246511570 0.080233090
0.494210590 0.496372860 0.080102930
0.244559070 0.745964420 0.080139230
0.244402230 0.496201890 0.080219120
0.994873920 0.745691490 0.080124320
0.744599610 0.246204180 0.080010350
0.744539960 0.996147750 0.080077070
0.494096040 0.246364520 0.080123600
0.994890590 0.995658030 0.080191040
0.328243690 0.329196810 0.157910130
0.078124710 0.578962590 0.157533540
0.078707020 0.329115450 0.158003230
0.827978070 0.578629840 0.157450640
0.578427980 0.079251810 0.157659480
0.578166030 0.828839960 0.157553420
0.328247230 0.078757210 0.157509970
0.827996080 0.829312890 0.157429150
0.578378160 0.578320170 0.157750260
0.578588670 0.328756830 0.157563650
0.328565360 0.578600740 0.157809560
0.828053710 0.328870270 0.157667480
0.328006190 0.829152880 0.157482690
0.077835780 0.079074150 0.157473340
0.078418020 0.828516080 0.157849090
0.827839920 0.079272050 0.157702550
0.414543950 0.409524100 0.236596900
0.412381190 0.160345050 0.236462750
0.160827930 0.411055900 0.236427060
0.662045200 0.161690130 0.237672920
0.161756190 0.663080820 0.235791370
0.910927140 0.912336910 0.236616900
0.909291750 0.662719410 0.235710510
0.661478370 0.911703570 0.236530330
0.161991850 0.160504670 0.236506540
0.911023490 0.411357140 0.236562160
0.911940250 0.161348780 0.236592310
0.662264860 0.410848680 0.237646430
0.412068780 0.911058810 0.236595490
0.412824550 0.662011600 0.236975210
0.162207010 0.911950930 0.236560580
0.661621600 0.661330370 0.236659440
0.564085250 0.361919860 0.321854090
0.448089580 0.572632500 0.308898410
0.254114150 0.494502190 0.325377180
0.115165750 0.632999950 0.323844450
0.429646700 0.506827630 0.325582590
0.156831630 0.535035030 0.314265140
0.603949230 0.362964380 0.375361220
0.315586490 0.493603850 0.393366840
0.456379630 0.483689830 0.390532070
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)
0.66108383 0.66307129 0.00102330
0.41114105 0.91297384 0.00090220
0.41118846 0.66300128 0.00110551
0.16112800 0.91307588 0.00101170
0.91120928 0.41288883 0.00108727
0.91115756 0.16297966 0.00105785
0.66118683 0.41299127 0.00100677
0.16102892 0.16305172 0.00101006
0.91114450 0.91304324 0.00116027
0.91107576 0.66302494 0.00107716
0.66109479 0.91297941 0.00104168
0.16112854 0.66299647 0.00110963
0.66122787 0.16289751 0.00104833
0.41117796 0.41297805 0.00111499
0.41116402 0.16299332 0.00109718
0.16113714 0.41296565 0.00107197
0.74455664 0.74607439 0.08000602
0.74460445 0.49617114 0.07999277
0.49450818 0.74627282 0.08010626
0.99487793 0.49616418 0.08014075
0.49444847 0.99613795 0.08001753
0.24454631 0.24649651 0.08016427
0.24464072 0.99630156 0.07987006
0.99491584 0.24651157 0.08023309
0.49421059 0.49637286 0.08010293
0.24455907 0.74596442 0.08013923
0.24440223 0.49620189 0.08021912
0.99487392 0.74569149 0.08012432
0.74459961 0.24620418 0.08001035
0.74453996 0.99614775 0.08007707
0.49409604 0.24636452 0.08012360
0.99489059 0.99565803 0.08019104
0.32824369 0.32919681 0.15791013
0.07812471 0.57896259 0.15753354
0.07870702 0.32911545 0.15800323
0.82797807 0.57862984 0.15745064
0.57842798 0.07925181 0.15765948
0.57816603 0.82883996 0.15755342
0.32824723 0.07875721 0.15750997
0.82799608 0.82931289 0.15742915
0.57837816 0.57832017 0.15775026
0.57858867 0.32875683 0.15756365
0.32856536 0.57860074 0.15780956
0.82805371 0.32887027 0.15766748
0.32800619 0.82915288 0.15748269
0.07783578 0.07907415 0.15747334
0.07841802 0.82851608 0.15784909
0.82783992 0.07927205 0.15770255
0.41454395 0.40952410 0.23659690
0.41238119 0.16034505 0.23646275
0.16082793 0.41105590 0.23642706
0.66204520 0.16169013 0.23767292
0.16175619 0.66308082 0.23579137
0.91092714 0.91233691 0.23661690
0.90929175 0.66271941 0.23571051
0.66147837 0.91170357 0.23653033
0.16199185 0.16050467 0.23650654
0.91102349 0.41135714 0.23656216
0.91194025 0.16134878 0.23659231
0.66226486 0.41084868 0.23764643
0.41206878 0.91105881 0.23659549
0.41282455 0.66201160 0.23697521
0.16220701 0.91195093 0.23656058
0.66162160 0.66133037 0.23665944
0.56408525 0.36191986 0.32185409
0.44808958 0.57263250 0.30889841
0.25411415 0.49450219 0.32537718
0.11516575 0.63299995 0.32384445
0.42964670 0.50682763 0.32558259
0.15683163 0.53503503 0.31426514
0.60394923 0.36296438 0.37536122
0.31558649 0.49360385 0.39336684
0.45637963 0.48368983 0.39053207
position of ions in cartesian coordinates (Angst):
11.00507175 6.36650315 0.02972933
9.61930347 8.76595159 0.02621109
8.23411890 6.36583095 0.03211773
6.84799967 8.76693133 0.02939233
12.39131361 3.96436715 0.03158782
11.00538140 1.56485514 0.03073309
9.61990781 3.96535073 0.02924910
2.68918032 1.56554703 0.02934468
15.16317598 8.76661794 0.03370864
13.77645011 6.36605812 0.03129410
12.39054624 8.76600507 0.03026332
5.46170314 6.36578477 0.03223743
8.23398075 1.56406638 0.03045651
6.84801141 3.96522380 0.03239315
5.46207920 1.56498630 0.03187573
4.07576533 3.96510474 0.03114331
12.39064984 7.16346044 2.32436784
11.00585393 4.76400528 2.32398290
9.61948779 7.16536568 2.32728005
13.78057216 4.76393845 2.32828207
11.00394045 9.56445483 2.32470223
4.07770115 2.36674522 2.32896539
8.23525410 9.56602573 2.32041788
12.39705590 2.36688982 2.33096477
8.23088069 4.76594210 2.32718331
6.84661763 7.16240456 2.32823791
5.46033285 4.76430053 2.33055891
15.16376968 7.15978401 2.32780474
9.62012111 2.36393841 2.32449364
13.77673389 9.56454892 2.32643201
6.84370215 2.36547792 2.32778382
16.54963133 9.55984686 2.32974312
5.46409047 3.16079517 4.58767013
4.07561051 5.55893041 4.57672928
2.69705158 3.16001399 4.59037491
12.38731446 5.55573549 4.57432083
6.85230103 0.76093914 4.58038814
11.00470068 7.95813708 4.57730684
4.07583051 0.75619022 4.57604451
13.77716290 7.96267793 4.57369650
9.61830880 5.55276219 4.58302552
8.23720100 3.15657068 4.57760405
6.85021482 5.55545609 4.58474833
11.00362357 3.15765988 4.58062056
8.23293843 7.96114159 4.57525196
1.30130098 0.75923333 4.57498032
5.46224951 7.95502733 4.58589677
9.61761824 0.76113348 4.58163943
6.86618300 3.93206057 6.87371057
5.46089329 1.53955884 6.86981319
4.06175055 3.94676820 6.86877631
8.23634935 1.55247368 6.90497155
5.46912942 6.36659466 6.85030798
15.15685063 8.75983609 6.87429162
13.75497729 6.36312456 6.84795881
12.38772640 8.75375505 6.87177656
2.68573679 1.54109144 6.87108540
12.38076293 3.94966057 6.87270129
11.00501830 1.54919619 6.87357722
9.61998248 3.94477857 6.90420195
9.61897325 8.74756436 6.87366961
8.24677183 6.35632850 6.88470139
6.85372644 8.75613009 6.87265539
11.00138325 6.34978765 6.87552751
8.26024062 3.47498672 9.35063757
8.14228315 5.49815182 8.97424382
5.55858573 4.74798080 9.45299183
4.78583414 6.07777209 9.40846233
7.57302285 4.86632396 9.45895949
4.70471599 5.13715834 9.13016027
8.70799878 3.48501572 10.90514874
6.23514346 4.73935535 11.42825543
7.74114493 4.64416553 11.34589853
--------------------------------------------------------------------------------------------------------
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 4624 (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 : 8992
total energy-change (2. order) : 0.4223412E+04 (-0.2537941E+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 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14432.817128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009646 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193860
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404743.99430003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36875471
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00158247
eigenvalues EBANDS = 2483.44917127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.41183274 eV
energy without entropy = 4223.41341521 energy(sigma->0) = 4223.41236023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4325003E+04 (-0.3920479E+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 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14432.817128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009646 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193860
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404743.99430003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36875471
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00180343
eigenvalues EBANDS = -1841.55699480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.59094743 eV
energy without entropy = -101.59275086 energy(sigma->0) = -101.59154858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3229695E+03 (-0.3019547E+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 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14432.817128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009646 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193860
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404743.99430003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36875471
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01086105
eigenvalues EBANDS = -2164.53554858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.56044359 eV
energy without entropy = -424.57130464 energy(sigma->0) = -424.56406394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8671382E+01 (-0.8549004E+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 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14432.817128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009646 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193860
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404743.99430003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36875471
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01156327
eigenvalues EBANDS = -2173.20763255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.23182534 eV
energy without entropy = -433.24338861 energy(sigma->0) = -433.23567976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.2886455E+00 (-0.2878694E+00)
number of electron 674.0000009 magnetization 69.8711977
augmentation part 188.2609493 magnetization 53.6357837
DIPCOR: dipole corrections for dipol
direction 3 min pos 234,
dipolmoment 0.000000 0.000000 -0.000351 electrons x Angstroem
Tr[quadrupol] -14432.817128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.009646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97701E+01 rms(broyden)= 0.97697E+01
rms(prec ) = 0.98486E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66193860
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404743.99430003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36875471
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01168284
eigenvalues EBANDS = -2173.49639760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52047082 eV
energy without entropy = -433.53215366 energy(sigma->0) = -433.52436510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9668
total energy-change (2. order) : 0.4443662E+02 (-0.1073115E+02)
number of electron 674.0000009 magnetization 67.5088900
augmentation part 199.8660263 magnetization 51.4944296
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.900170 electrons x Angstroem
Tr[quadrupol] -14419.453058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023706 eV
added-field ion interaction 4.788260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75379E+01 rms(broyden)= 0.75370E+01
rms(prec ) = 0.82247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8179
0.8179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41684670
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -403896.88914496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44865621
PAW double counting = 51891.06822924 -50182.88415993
entropy T*S EENTRO = 0.00437187
eigenvalues EBANDS = -2895.32457210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08384601 eV
energy without entropy = -389.08821788 energy(sigma->0) = -389.08530330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11478
total energy-change (2. order) :-0.4306091E+03 (-0.4329831E+02)
number of electron 674.0000008 magnetization 66.1154297
augmentation part 181.1720236 magnetization 46.6860123
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -6.871424 electrons x Angstroem
Tr[quadrupol] -14431.688417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.381345 eV
added-field ion interaction -282.572993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15399E+02 rms(broyden)= 0.15398E+02
rms(prec ) = 0.20796E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5423
0.9615 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1069.69795478
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404739.71768816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.45904439
PAW double counting = 55079.39054013 -53397.64195786
entropy T*S EENTRO = -0.00295501
eigenvalues EBANDS = -2159.95376476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -819.69289955 eV
energy without entropy = -819.68994454 energy(sigma->0) = -819.69191454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9953
total energy-change (2. order) : 0.3363157E+03 (-0.9866682E+01)
number of electron 674.0000009 magnetization 62.8006691
augmentation part 194.6645042 magnetization 51.4345934
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.111477 electrons x Angstroem
Tr[quadrupol] -14437.513521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036142 eV
added-field ion interaction 45.707186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87415E+01 rms(broyden)= 0.87411E+01
rms(prec ) = 0.98706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5991
1.3279 0.3238 0.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.32333660
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404573.23646958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.36110751
PAW double counting = 56816.77348818 -55157.34259738
entropy T*S EENTRO = 0.01049459
eigenvalues EBANDS = -2296.34244699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -483.37716010 eV
energy without entropy = -483.38765469 energy(sigma->0) = -483.38065830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) : 0.6355239E+02 (-0.7292286E+01)
number of electron 674.0000009 magnetization 59.7770480
augmentation part 199.8847372 magnetization 49.9926830
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.830990 electrons x Angstroem
Tr[quadrupol] -14413.219937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020202 eV
added-field ion interaction -34.172728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61672E+01 rms(broyden)= 0.61670E+01
rms(prec ) = 0.85184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
1.7344 0.6757 0.3190 0.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.45936268
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -403834.88876639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.29268427
PAW double counting = 59897.47273139 -58273.07266939
entropy T*S EENTRO = -0.00596338
eigenvalues EBANDS = -2862.15807762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.82477147 eV
energy without entropy = -419.81880810 energy(sigma->0) = -419.82278368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) : 0.5623599E+02 (-0.3075028E+01)
number of electron 674.0000009 magnetization 57.5243349
augmentation part 200.3714255 magnetization 40.9169790
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.335601 electrons x Angstroem
Tr[quadrupol] -14442.362074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.052187 eV
added-field ion interaction -38.984005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22513E+01 rms(broyden)= 0.22509E+01
rms(prec ) = 0.24325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7247
1.9787 0.6064 0.6064 0.3162 0.1160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.61610089
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404470.20611334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.30374363
PAW double counting = 60722.76141728 -59096.19219426
entropy T*S EENTRO = -0.01915928
eigenvalues EBANDS = -2172.92850189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.58878003 eV
energy without entropy = -363.56962075 energy(sigma->0) = -363.58239360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) :-0.4334245E+01 (-0.1167857E+01)
number of electron 674.0000009 magnetization 56.3400524
augmentation part 201.2335549 magnetization 40.9736067
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.218570 electrons x Angstroem
Tr[quadrupol] -14437.623608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001398 eV
added-field ion interaction -8.988236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19769E+01 rms(broyden)= 0.19765E+01
rms(prec ) = 0.21465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
2.0934 0.5705 0.5705 0.5904 0.3092 0.1160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.66265891
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404355.28800270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.02272450
PAW double counting = 61486.72656125 -59867.93921737
entropy T*S EENTRO = -0.00793512
eigenvalues EBANDS = -2310.17574156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.92302513 eV
energy without entropy = -367.91509001 energy(sigma->0) = -367.92038009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) :-0.1614145E+01 (-0.3435942E+00)
number of electron 674.0000009 magnetization 54.6588408
augmentation part 201.0964641 magnetization 37.4908563
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.245751 electrons x Angstroem
Tr[quadrupol] -14437.079454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001767 eV
added-field ion interaction 10.839230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16928E+01 rms(broyden)= 0.16927E+01
rms(prec ) = 0.20221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6893
2.1318 0.6783 0.6783 0.6523 0.1160 0.3123 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.48975584
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404340.99672915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.47139242
PAW double counting = 61617.74216211 -59999.36054689
entropy T*S EENTRO = 0.00394995
eigenvalues EBANDS = -2344.96308146
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.53717021 eV
energy without entropy = -369.54112016 energy(sigma->0) = -369.53848686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) :-0.2007859E+01 (-0.2285986E+00)
number of electron 674.0000009 magnetization 52.9656807
augmentation part 200.8808672 magnetization 37.1360888
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.419003 electrons x Angstroem
Tr[quadrupol] -14432.271004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005136 eV
added-field ion interaction 13.480184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13006E+01 rms(broyden)= 0.13006E+01
rms(prec ) = 0.13797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
2.0278 0.8754 0.8754 0.5704 0.5704 0.1160 0.2987 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.12733988
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404270.24304814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.69743058
PAW double counting = 61691.75786920 -60073.35398646
entropy T*S EENTRO = -0.00527535
eigenvalues EBANDS = -2418.60128617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.54502949 eV
energy without entropy = -371.53975414 energy(sigma->0) = -371.54327104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) :-0.5394261E+01 (-0.2088770E+00)
number of electron 674.0000009 magnetization 51.4965946
augmentation part 200.6983038 magnetization 35.2534000
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.417764 electrons x Angstroem
Tr[quadrupol] -14429.275948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005106 eV
added-field ion interaction 10.947400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12636E+01 rms(broyden)= 0.12635E+01
rms(prec ) = 0.13984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
1.8630 1.0512 1.0512 0.5839 0.5839 0.1160 0.2954 0.2348 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.59458619
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404223.55287726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.96784668
PAW double counting = 61577.68886976 -59957.28143147
entropy T*S EENTRO = -0.00193169
eigenvalues EBANDS = -2466.43027954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.93929036 eV
energy without entropy = -376.93735867 energy(sigma->0) = -376.93864646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10250
total energy-change (2. order) :-0.3847220E+01 (-0.1244073E+00)
number of electron 674.0000009 magnetization 49.0235828
augmentation part 200.4553247 magnetization 33.2544862
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.400974 electrons x Angstroem
Tr[quadrupol] -14429.609011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004704 eV
added-field ion interaction 21.274658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10031E+01 rms(broyden)= 0.10031E+01
rms(prec ) = 0.11124E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
1.7196 1.7196 0.9713 0.5761 0.5761 0.5637 0.1160 0.3136 0.3136 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.92224690
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404234.89011004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45987255
PAW double counting = 61438.37139457 -59815.69301787
entropy T*S EENTRO = 0.00433580
eigenvalues EBANDS = -2469.03715944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.78651057 eV
energy without entropy = -380.79084637 energy(sigma->0) = -380.78795584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11051
total energy-change (2. order) :-0.5431185E+01 (-0.1728806E+00)
number of electron 674.0000009 magnetization 47.0653420
augmentation part 200.2869654 magnetization 32.0283937
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.599200 electrons x Angstroem
Tr[quadrupol] -14428.949237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010504 eV
added-field ion interaction 21.065250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94559E+00 rms(broyden)= 0.94556E+00
rms(prec ) = 0.10068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
1.9000 1.9000 0.7805 0.7805 0.6187 0.6187 0.1160 0.3673 0.3177 0.2630
0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.70703851
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404235.05933224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.85408998
PAW double counting = 61447.38003332 -59824.58970745
entropy T*S EENTRO = -0.00004449
eigenvalues EBANDS = -2470.58570038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.21769579 eV
energy without entropy = -386.21765131 energy(sigma->0) = -386.21768097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) :-0.2958701E+01 (-0.7126163E-01)
number of electron 674.0000009 magnetization 45.0219279
augmentation part 200.2741613 magnetization 30.3623245
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.677549 electrons x Angstroem
Tr[quadrupol] -14428.621923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013430 eV
added-field ion interaction 35.949032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67005E+00 rms(broyden)= 0.67003E+00
rms(prec ) = 0.69955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7299
2.0085 2.0085 0.8487 0.8487 0.6489 0.6489 0.5667 0.1160 0.3058 0.2779
0.2779 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.58789432
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404220.69172934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.50442521
PAW double counting = 61470.87129493 -59848.59583779
entropy T*S EENTRO = -0.00406707
eigenvalues EBANDS = -2499.92430361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.17639640 eV
energy without entropy = -389.17232933 energy(sigma->0) = -389.17504071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10828
total energy-change (2. order) :-0.3099789E+01 (-0.5907955E-01)
number of electron 674.0000009 magnetization 43.0333949
augmentation part 200.2991536 magnetization 29.1314958
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.680565 electrons x Angstroem
Tr[quadrupol] -14428.472705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013550 eV
added-field ion interaction 42.200701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64896E+00 rms(broyden)= 0.64895E+00
rms(prec ) = 0.68721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7350
2.1099 2.1099 0.9172 0.9172 0.6345 0.6345 0.6073 0.1160 0.4415 0.3132
0.3132 0.2347 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.83944337
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404210.58898526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.30972080
PAW double counting = 61436.02194982 -59813.81464890
entropy T*S EENTRO = -0.01230210
eigenvalues EBANDS = -2517.10729011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.27618542 eV
energy without entropy = -392.26388332 energy(sigma->0) = -392.27208472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) :-0.2285397E+01 (-0.4737959E-01)
number of electron 674.0000009 magnetization 39.0369439
augmentation part 200.3041806 magnetization 25.9599277
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.674954 electrons x Angstroem
Tr[quadrupol] -14428.565200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013328 eV
added-field ion interaction 43.866615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61536E+00 rms(broyden)= 0.61535E+00
rms(prec ) = 0.64673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7923
2.3373 2.3373 1.2525 1.2525 0.6177 0.6177 0.6263 0.6263 0.1160 0.3128
0.3128 0.2512 0.2279 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.50557931
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404209.61194737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.78531475
PAW double counting = 61391.03593197 -59768.61683140
entropy T*S EENTRO = -0.01900138
eigenvalues EBANDS = -2520.71655515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.56158231 eV
energy without entropy = -394.54258093 energy(sigma->0) = -394.55524852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12294
total energy-change (2. order) :-0.3827372E+01 (-0.1326189E+00)
number of electron 674.0000009 magnetization 34.1098478
augmentation part 200.2764194 magnetization 22.5493577
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.672159 electrons x Angstroem
Tr[quadrupol] -14429.074125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013218 eV
added-field ion interaction 41.679482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54686E+00 rms(broyden)= 0.54685E+00
rms(prec ) = 0.56187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
3.3596 2.1438 1.4395 1.4395 0.6275 0.6275 0.6286 0.6286 0.1160 0.4067
0.3001 0.3001 0.2610 0.2056 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.31855715
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404219.42187517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.21947784
PAW double counting = 61307.78927242 -59684.85008796
entropy T*S EENTRO = -0.01890350
eigenvalues EBANDS = -2510.50132228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.38895454 eV
energy without entropy = -398.37005103 energy(sigma->0) = -398.38265337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12586
total energy-change (2. order) :-0.4594251E+01 (-0.1518992E+00)
number of electron 674.0000009 magnetization 28.5207268
augmentation part 200.1402872 magnetization 18.4865152
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.632472 electrons x Angstroem
Tr[quadrupol] -14429.704278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011703 eV
added-field ion interaction 33.557378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44801E+00 rms(broyden)= 0.44800E+00
rms(prec ) = 0.46454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9320
4.5901 2.2232 1.5634 1.5634 0.6283 0.6283 0.7023 0.7023 0.5968 0.1160
0.3275 0.3078 0.3078 0.2480 0.2061 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.19796775
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404235.78470943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.74628385
PAW double counting = 61221.44054974 -59597.86874611
entropy T*S EENTRO = -0.01214920
eigenvalues EBANDS = -2487.77832878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.98320522 eV
energy without entropy = -402.97105602 energy(sigma->0) = -402.97915549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12804
total energy-change (2. order) :-0.4663016E+01 (-0.1792834E+00)
number of electron 674.0000009 magnetization 24.9068937
augmentation part 199.9427993 magnetization 17.2104866
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.449146 electrons x Angstroem
Tr[quadrupol] -14430.779616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005902 eV
added-field ion interaction 19.810290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52626E+00 rms(broyden)= 0.52624E+00
rms(prec ) = 0.56044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9402
5.1687 2.3217 1.5996 1.5996 0.7338 0.7338 0.6286 0.6286 0.5887 0.1160
0.3574 0.3070 0.3070 0.2420 0.2420 0.2043 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.45668053
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404254.67255090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01295621
PAW double counting = 61138.66956400 -59514.64238969
entropy T*S EENTRO = -0.02548520
eigenvalues EBANDS = -2456.52092295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.64622104 eV
energy without entropy = -407.62073584 energy(sigma->0) = -407.63772598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11739
total energy-change (2. order) :-0.1706324E+01 (-0.5923101E-01)
number of electron 674.0000009 magnetization 24.0069023
augmentation part 199.8747993 magnetization 17.9501469
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.333393 electrons x Angstroem
Tr[quadrupol] -14432.688772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003252 eV
added-field ion interaction 26.641458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50797E+00 rms(broyden)= 0.50796E+00
rms(prec ) = 0.53823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
5.1741 2.3229 1.6000 1.6000 0.7338 0.7338 0.6286 0.6286 0.5884 0.1160
0.3571 0.3071 0.3071 0.2412 0.2412 0.2043 0.2043 0.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.29049842
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404272.32911714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62987496
PAW double counting = 61067.23360148 -59442.86698432
entropy T*S EENTRO = -0.03109144
eigenvalues EBANDS = -2446.35525443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35254552 eV
energy without entropy = -409.32145408 energy(sigma->0) = -409.34218171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10439
total energy-change (2. order) :-0.2526760E+00 (-0.5236339E-02)
number of electron 674.0000009 magnetization 24.3610345
augmentation part 199.8671993 magnetization 18.7457476
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.322256 electrons x Angstroem
Tr[quadrupol] -14433.333096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003038 eV
added-field ion interaction 31.520461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48605E+00 rms(broyden)= 0.48604E+00
rms(prec ) = 0.50444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8696
5.1274 2.3130 1.5862 1.5862 0.7411 0.7411 0.6282 0.6282 0.5906 0.3772
0.1160 0.3757 0.3043 0.3043 0.2609 0.2609 0.2047 0.2047 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.16971563
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404277.24783578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41977890
PAW double counting = 61049.28463241 -59424.85385951
entropy T*S EENTRO = -0.03178573
eigenvalues EBANDS = -2446.42179438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60522149 eV
energy without entropy = -409.57343577 energy(sigma->0) = -409.59462625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) : 0.1209769E+00 (-0.9323006E-03)
number of electron 674.0000009 magnetization 26.4248290
augmentation part 199.8727872 magnetization 20.6004543
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.352381 electrons x Angstroem
Tr[quadrupol] -14433.395150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003633 eV
added-field ion interaction 37.621235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47351E+00 rms(broyden)= 0.47351E+00
rms(prec ) = 0.48705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
5.1256 2.2831 1.4055 1.5707 1.5707 0.7840 0.7840 0.6246 0.6246 0.5458
0.4793 0.1160 0.3764 0.3219 0.2974 0.2974 0.2473 0.2063 0.2013 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.26989513
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404275.81706449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52158103
PAW double counting = 61054.14159888 -59429.71689483
entropy T*S EENTRO = -0.03248714
eigenvalues EBANDS = -2453.92680013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.48424459 eV
energy without entropy = -409.45175745 energy(sigma->0) = -409.47341554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11905
total energy-change (2. order) : 0.4740837E+00 (-0.6882516E-02)
number of electron 674.0000009 magnetization 29.7335716
augmentation part 199.9201329 magnetization 22.5756694
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.410482 electrons x Angstroem
Tr[quadrupol] -14432.728989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004929 eV
added-field ion interaction 46.273656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44941E+00 rms(broyden)= 0.44941E+00
rms(prec ) = 0.47495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0123
5.7194 3.2147 2.1941 1.5686 1.5686 0.9061 0.9061 0.6228 0.6228 0.6013
0.6013 0.5782 0.1160 0.3239 0.3133 0.2910 0.2814 0.2478 0.2060 0.2016
0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.92101915
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404261.75445905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97392000
PAW double counting = 61082.28792376 -59457.98166403
entropy T*S EENTRO = -0.02738018
eigenvalues EBANDS = -2476.50544747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.01016087 eV
energy without entropy = -408.98278068 energy(sigma->0) = -409.00103414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14307
total energy-change (2. order) :-0.3603400E-02 (-0.1893852E-01)
number of electron 674.0000009 magnetization 33.7832687
augmentation part 199.9741134 magnetization 24.8319535
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.449605 electrons x Angstroem
Tr[quadrupol] -14431.602319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005914 eV
added-field ion interaction 52.025463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54821E+00 rms(broyden)= 0.54820E+00
rms(prec ) = 0.61728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0643
5.8222 4.8157 2.2060 1.5487 1.5487 0.9704 0.9704 0.6228 0.6228 0.6371
0.6371 0.5930 0.1160 0.3375 0.3188 0.2869 0.2869 0.2499 0.2426 0.2059
0.2015 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.67184197
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404241.81863450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.27660921
PAW double counting = 61137.04501899 -59513.14098293
entropy T*S EENTRO = -0.01054721
eigenvalues EBANDS = -2502.11299676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.01376427 eV
energy without entropy = -409.00321706 energy(sigma->0) = -409.01024853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13954
total energy-change (2. order) : 0.6768123E+00 (-0.1567361E-01)
number of electron 674.0000009 magnetization 31.0182916
augmentation part 199.9566723 magnetization 20.9329589
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.501206 electrons x Angstroem
Tr[quadrupol] -14430.830175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007349 eV
added-field ion interaction 57.996415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67288E+00 rms(broyden)= 0.67288E+00
rms(prec ) = 0.71689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9901
6.3619 3.1338 2.1814 1.5754 1.5754 0.9667 0.9667 0.4532 0.6230 0.6230
0.6298 0.6298 0.6113 0.1160 0.3424 0.3207 0.2920 0.2920 0.2510 0.2453
0.2059 0.2016 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.64135848
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404232.37409436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.34578015
PAW double counting = 61172.79748889 -59548.88807773
entropy T*S EENTRO = -0.00418966
eigenvalues EBANDS = -2517.93114469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.33695197 eV
energy without entropy = -408.33276231 energy(sigma->0) = -408.33555542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11439
total energy-change (2. order) :-0.8809702E+00 (-0.4844656E-02)
number of electron 674.0000009 magnetization 22.4607505
augmentation part 199.9593542 magnetization 12.9930015
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.433269 electrons x Angstroem
Tr[quadrupol] -14431.413098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005492 eV
added-field ion interaction 50.135204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61124E+00 rms(broyden)= 0.61124E+00
rms(prec ) = 0.67625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0572
8.5742 2.1663 1.7258 1.7258 1.6821 1.6821 0.9671 0.9671 0.6233 0.6233
0.6445 0.6241 0.6241 0.1160 0.3603 0.3328 0.2984 0.2984 0.2813 0.2489
0.2060 0.2016 0.2257 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.78200454
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404241.66803305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33745659
PAW double counting = 61152.43897584 -59528.60051543
entropy T*S EENTRO = -0.00759089
eigenvalues EBANDS = -2500.57614671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21792215 eV
energy without entropy = -409.21033126 energy(sigma->0) = -409.21539185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15438
total energy-change (2. order) :-0.1269303E+01 (-0.5604465E-01)
number of electron 674.0000009 magnetization 14.0850609
augmentation part 199.9237100 magnetization 8.0399767
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.067492 electrons x Angstroem
Tr[quadrupol] -14433.407674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction 3.983698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60944E+00 rms(broyden)= 0.60942E+00
rms(prec ) = 0.72044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
12.0825 1.9426 1.9426 2.1628 1.7720 1.7720 1.0608 1.0608 0.6245 0.6245
0.6657 0.6657 0.5326 0.5326 0.1160 0.3640 0.3173 0.3001 0.3001 0.2569
0.2450 0.1732 0.2060 0.2014 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.63585736
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404281.86712773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88153564
PAW double counting = 61082.79380665 -59459.11176892
entropy T*S EENTRO = -0.02693140
eigenvalues EBANDS = -2413.86852410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.48722555 eV
energy without entropy = -410.46029415 energy(sigma->0) = -410.47824842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15593
total energy-change (2. order) :-0.1007334E+01 (-0.4975320E-01)
number of electron 674.0000009 magnetization 7.0682676
augmentation part 199.8265621 magnetization 4.6845479
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.118442 electrons x Angstroem
Tr[quadrupol] -14437.642001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction -9.464746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59686E+00 rms(broyden)= 0.59683E+00
rms(prec ) = 0.61774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
15.3074 1.9648 1.9648 2.0662 1.8769 1.8769 1.0701 1.0701 0.6240 0.6240
0.6900 0.6900 0.5115 0.5115 0.4311 0.1160 0.3575 0.3107 0.2968 0.2968
0.2555 0.2449 0.2060 0.2016 0.1730 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.18713577
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404340.17381245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83374648
PAW double counting = 60999.69351966 -59375.80595660
entropy T*S EENTRO = -0.00552771
eigenvalues EBANDS = -2342.29959189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.49455979 eV
energy without entropy = -411.48903207 energy(sigma->0) = -411.49271721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13999
total energy-change (2. order) :-0.8847593E+00 (-0.1811288E-01)
number of electron 674.0000009 magnetization 6.1239232
augmentation part 199.8561622 magnetization 5.0431280
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.248271 electrons x Angstroem
Tr[quadrupol] -14439.642848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001803 eV
added-field ion interaction -21.320901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35745E+00 rms(broyden)= 0.35744E+00
rms(prec ) = 0.38278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
15.5755 1.9526 1.9526 2.0567 1.8952 1.8952 1.0717 1.0717 0.6242 0.6242
0.6919 0.6919 0.5150 0.5150 0.1160 0.3730 0.3730 0.3109 0.2938 0.2938
0.2536 0.2443 0.2061 0.2016 0.1746 0.1765 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.32958843
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404357.71126474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77426967
PAW double counting = 60983.77037980 -59360.43582828
entropy T*S EENTRO = 0.01620422
eigenvalues EBANDS = -2312.19859511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37931907 eV
energy without entropy = -412.39552329 energy(sigma->0) = -412.38472048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.5120224E+00 (-0.9758867E-03)
number of electron 674.0000009 magnetization 5.6748617
augmentation part 199.8690682 magnetization 4.7087251
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.261536 electrons x Angstroem
Tr[quadrupol] -14439.733212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002001 eV
added-field ion interaction -23.240411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30152E+00 rms(broyden)= 0.30152E+00
rms(prec ) = 0.32447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
16.4208 1.9707 1.9707 2.0157 1.9667 1.9667 1.0951 1.0951 0.6298 0.6298
0.6267 0.6267 0.6907 0.6907 0.5492 0.5492 0.1160 0.3915 0.3414 0.3057
0.3004 0.3004 0.2557 0.2450 0.2060 0.2016 0.1731 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.40988022
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404355.69420108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21572694
PAW double counting = 60988.57461175 -59365.40358977
entropy T*S EENTRO = 0.01206965
eigenvalues EBANDS = -2312.08176615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.89134149 eV
energy without entropy = -412.90341114 energy(sigma->0) = -412.89536470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11022
total energy-change (2. order) :-0.1841321E+00 (-0.1667077E-02)
number of electron 674.0000009 magnetization 5.3901359
augmentation part 199.9068283 magnetization 4.5273138
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.275447 electrons x Angstroem
Tr[quadrupol] -14439.656867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002220 eV
added-field ion interaction -24.476537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28436E+00 rms(broyden)= 0.28436E+00
rms(prec ) = 0.31285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
18.3870 2.1724 2.1724 1.9878 1.9878 1.6541 1.2211 1.2211 0.9406 0.9406
0.6225 0.6225 0.6651 0.6651 0.5514 0.5514 0.4492 0.1160 0.3493 0.3101
0.3007 0.3007 0.2573 0.2461 0.2399 0.2060 0.2016 0.1731 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.17353630
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404345.78884616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97609714
PAW double counting = 61001.23755587 -59378.32135784
entropy T*S EENTRO = 0.01049444
eigenvalues EBANDS = -2320.43888034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.07547363 eV
energy without entropy = -413.08596807 energy(sigma->0) = -413.07897178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11909
total energy-change (2. order) :-0.1401054E+00 (-0.3067185E-02)
number of electron 674.0000009 magnetization 5.1541479
augmentation part 199.9862744 magnetization 4.3442762
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.273116 electrons x Angstroem
Tr[quadrupol] -14439.169576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002182 eV
added-field ion interaction -23.454515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25111E+00 rms(broyden)= 0.25111E+00
rms(prec ) = 0.27166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
19.5655 2.3239 2.3239 1.9457 1.9457 1.3681 1.3681 1.3811 1.0195 1.0195
0.6224 0.6224 0.6287 0.6287 0.5368 0.5368 0.5234 0.1160 0.3714 0.3181
0.3013 0.3013 0.2953 0.2554 0.2448 0.2059 0.2016 0.1731 0.1925 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.19559529
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404320.01927904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65119918
PAW double counting = 61034.71762523 -59412.39497612
entropy T*S EENTRO = 0.00966784
eigenvalues EBANDS = -2346.45133838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.21557904 eV
energy without entropy = -413.22524688 energy(sigma->0) = -413.21880165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10926
total energy-change (2. order) :-0.1408926E+00 (-0.1533195E-02)
number of electron 674.0000009 magnetization 4.1090070
augmentation part 200.0298259 magnetization 3.3218154
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.257164 electrons x Angstroem
Tr[quadrupol] -14438.739411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001935 eV
added-field ion interaction -21.317286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18840E+00 rms(broyden)= 0.18840E+00
rms(prec ) = 0.19511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
21.1031 2.4734 2.4734 1.7912 1.7912 1.4533 1.4533 1.4247 1.1021 1.1021
0.6218 0.6218 0.6155 0.6155 0.6012 0.6012 0.5326 0.4499 0.1160 0.3408
0.3123 0.2999 0.2999 0.2688 0.2540 0.2444 0.2060 0.2016 0.1911 0.1731
0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.33307220
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404301.90844661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36489380
PAW double counting = 61053.58942104 -59431.60984567
entropy T*S EENTRO = 0.00924501
eigenvalues EBANDS = -2366.21073836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35647163 eV
energy without entropy = -413.36571665 energy(sigma->0) = -413.35955330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.1871955E+00 (-0.8939529E-03)
number of electron 674.0000009 magnetization 3.0522986
augmentation part 200.0505751 magnetization 2.4141430
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.245675 electrons x Angstroem
Tr[quadrupol] -14438.586271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001766 eV
added-field ion interaction -19.631925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14140E+00 rms(broyden)= 0.14140E+00
rms(prec ) = 0.14651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
22.0012 2.5780 2.5780 1.7296 1.7296 1.5921 1.5220 1.5220 1.1123 1.1123
0.6208 0.6208 0.6148 0.6148 0.6180 0.6180 0.5183 0.5183 0.1160 0.3705
0.3453 0.3099 0.3010 0.3010 0.2571 0.2571 0.2451 0.2060 0.2016 0.1912
0.1731 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.01860181
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404289.29536345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07041876
PAW double counting = 61051.00450821 -59429.13640531
entropy T*S EENTRO = 0.00573937
eigenvalues EBANDS = -2380.28709345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54366711 eV
energy without entropy = -413.54940647 energy(sigma->0) = -413.54558023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10519
total energy-change (2. order) :-0.9081111E-01 (-0.6749723E-03)
number of electron 674.0000009 magnetization 2.7389895
augmentation part 200.0671355 magnetization 2.2869890
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.222627 electrons x Angstroem
Tr[quadrupol] -14438.404518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001450 eV
added-field ion interaction -17.125930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12042E+00 rms(broyden)= 0.12041E+00
rms(prec ) = 0.13559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
22.1555 2.7317 2.7317 1.7081 1.7081 1.7103 1.6270 1.6270 1.0578 1.0578
0.6966 0.6966 0.6171 0.6171 0.6472 0.6472 0.5586 0.5586 0.4323 0.1160
0.3599 0.3125 0.3125 0.2986 0.2986 0.2567 0.2498 0.2442 0.2060 0.2016
0.1912 0.1731 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.52491269
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404275.93271878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89794945
PAW double counting = 61042.98780166 -59421.12916656
entropy T*S EENTRO = 0.00265024
eigenvalues EBANDS = -2396.06183387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63447822 eV
energy without entropy = -413.63712846 energy(sigma->0) = -413.63536163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11331
total energy-change (2. order) :-0.9940265E-01 (-0.9729547E-03)
number of electron 674.0000009 magnetization 2.4351636
augmentation part 200.0921778 magnetization 2.0444189
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.147921 electrons x Angstroem
Tr[quadrupol] -14437.372506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000640 eV
added-field ion interaction -10.496372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10017E+00 rms(broyden)= 0.10017E+00
rms(prec ) = 0.11543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
22.4207 2.9246 2.9246 1.7106 1.7106 1.7968 1.6394 1.6394 1.0412 1.0412
0.8263 0.8263 0.6206 0.6206 0.6780 0.6780 0.5613 0.5613 0.4903 0.4404
0.1160 0.3421 0.3071 0.3071 0.2983 0.2983 0.2551 0.2448 0.2483 0.2060
0.2016 0.1912 0.1731 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.15528041
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404243.70150535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67063159
PAW double counting = 61051.46877568 -59429.70722008
entropy T*S EENTRO = 0.00145105
eigenvalues EBANDS = -2434.69722113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73388087 eV
energy without entropy = -413.73533192 energy(sigma->0) = -413.73436455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11606
total energy-change (2. order) :-0.8578983E-01 (-0.9812611E-03)
number of electron 674.0000009 magnetization 1.8287236
augmentation part 200.1137980 magnetization 1.4893911
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.079889 electrons x Angstroem
Tr[quadrupol] -14436.242953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -3.761966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81416E-01 rms(broyden)= 0.81413E-01
rms(prec ) = 0.88133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
22.8829 3.0758 3.0758 2.1598 1.7293 1.7293 1.5822 1.5822 1.1986 0.9454
0.9454 0.9630 0.6208 0.6208 0.6480 0.6480 0.5998 0.5998 0.5282 0.4402
0.1160 0.3477 0.3171 0.3171 0.2979 0.2979 0.2573 0.2573 0.2447 0.2419
0.2060 0.2016 0.1912 0.1731 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.89014032
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404211.37807902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46637211
PAW double counting = 61059.44499241 -59437.75509249
entropy T*S EENTRO = 0.00072150
eigenvalues EBANDS = -2473.56465248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81967069 eV
energy without entropy = -413.82039220 energy(sigma->0) = -413.81991120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11598
total energy-change (2. order) :-0.1187083E+00 (-0.8947038E-03)
number of electron 674.0000009 magnetization 1.1991772
augmentation part 200.1308456 magnetization 0.9628487
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.008195 electrons x Angstroem
Tr[quadrupol] -14435.042313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.361469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69612E-01 rms(broyden)= 0.69610E-01
rms(prec ) = 0.75392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
23.2280 3.0964 3.0964 2.6988 1.7403 1.7403 1.5620 1.5620 1.3001 0.9678
0.9678 0.9022 0.6207 0.6207 0.6348 0.6348 0.6334 0.6334 0.5368 0.4385
0.4075 0.1160 0.3438 0.3139 0.2995 0.2995 0.2968 0.2555 0.2493 0.2443
0.2060 0.2016 0.1912 0.1731 0.1698 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29082192
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404181.16967498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24406403
PAW double counting = 61061.08217509 -59439.39896800
entropy T*S EENTRO = -0.00051334
eigenvalues EBANDS = -2507.06221064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93837896 eV
energy without entropy = -413.93786562 energy(sigma->0) = -413.93820785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11388
total energy-change (2. order) :-0.9453081E-01 (-0.7505225E-03)
number of electron 674.0000009 magnetization 0.7763693
augmentation part 200.1414110 magnetization 0.6475370
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.051626 electrons x Angstroem
Tr[quadrupol] -14433.942974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 2.123031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43334E-01 rms(broyden)= 0.43332E-01
rms(prec ) = 0.46848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
23.4650 4.0623 2.9172 2.9172 1.7485 1.7485 1.5448 1.5448 1.4064 0.9908
0.9908 0.8693 0.8693 0.6202 0.6202 0.6399 0.6399 0.5967 0.5967 0.5333
0.4464 0.1160 0.3552 0.3368 0.3133 0.2991 0.2991 0.2806 0.2556 0.2478
0.2441 0.2060 0.2016 0.1912 0.1731 0.1696 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.77524552
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404155.32124054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07074374
PAW double counting = 61060.20528089 -59438.48783241
entropy T*S EENTRO = -0.00102656
eigenvalues EBANDS = -2535.35000736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03290977 eV
energy without entropy = -414.03188321 energy(sigma->0) = -414.03256758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11727
total energy-change (2. order) :-0.9670639E-01 (-0.8469680E-03)
number of electron 674.0000009 magnetization 0.4297115
augmentation part 200.1500857 magnetization 0.3642502
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.118483 electrons x Angstroem
Tr[quadrupol] -14432.551134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000411 eV
added-field ion interaction 3.458330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37385E-01 rms(broyden)= 0.37383E-01
rms(prec ) = 0.39272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
23.6681 5.4089 2.7745 2.7745 1.7520 1.7520 1.6123 1.5499 1.5499 1.0493
1.0493 0.9153 0.9153 0.6203 0.6203 0.6502 0.6502 0.6075 0.6075 0.5034
0.5034 0.4145 0.1160 0.3490 0.3120 0.3120 0.2984 0.2984 0.2733 0.2549
0.2471 0.2443 0.2060 0.2016 0.1912 0.1731 0.1700 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.11021214
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404127.28157431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.91024070
PAW double counting = 61065.83924138 -59444.11228035
entropy T*S EENTRO = -0.00137661
eigenvalues EBANDS = -2564.67000605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12961616 eV
energy without entropy = -414.12823955 energy(sigma->0) = -414.12915729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11640
total energy-change (2. order) :-0.6600180E-01 (-0.7167554E-03)
number of electron 674.0000009 magnetization 0.0278202
augmentation part 200.1545434 magnetization 0.0111806
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.153707 electrons x Angstroem
Tr[quadrupol] -14431.632922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000691 eV
added-field ion interaction 10.906961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44618E-01 rms(broyden)= 0.44617E-01
rms(prec ) = 0.55504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
24.1718 6.7571 2.6868 2.6868 1.7512 1.7512 1.9436 1.5919 1.5919 1.0936
1.0936 0.9566 0.9566 0.6203 0.6203 0.6484 0.6484 0.6515 0.6515 0.5784
0.5784 0.4261 0.1160 0.3676 0.3423 0.3116 0.2994 0.2994 0.3000 0.2638
0.2547 0.2471 0.2439 0.2060 0.2016 0.1912 0.1731 0.1700 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.55856218
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404104.16356336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80278217
PAW double counting = 61075.17474068 -59453.47887205
entropy T*S EENTRO = -0.00164640
eigenvalues EBANDS = -2595.16354815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19561796 eV
energy without entropy = -414.19397155 energy(sigma->0) = -414.19506916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11043
total energy-change (2. order) :-0.3102719E-01 (-0.3126168E-03)
number of electron 674.0000009 magnetization -0.1668930
augmentation part 200.1538553 magnetization -0.1164256
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.173306 electrons x Angstroem
Tr[quadrupol] -14431.155978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000879 eV
added-field ion interaction 7.643929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30047E-01 rms(broyden)= 0.30046E-01
rms(prec ) = 0.33022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
24.4741 8.1495 2.7400 2.7400 2.2399 1.7503 1.7503 1.5873 1.5873 1.1038
1.1038 0.9479 0.9479 0.6203 0.6203 0.6471 0.6471 0.6571 0.6571 0.6139
0.6139 0.4965 0.1160 0.3964 0.3424 0.3261 0.3261 0.2979 0.2979 0.2837
0.2598 0.2536 0.2467 0.2438 0.2060 0.2016 0.1912 0.1731 0.1700 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.29534319
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404099.31854662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.76844620
PAW double counting = 61076.79435317 -59455.11706338
entropy T*S EENTRO = -0.00120994
eigenvalues EBANDS = -2596.72389473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22664515 eV
energy without entropy = -414.22543522 energy(sigma->0) = -414.22624184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11484
total energy-change (2. order) :-0.6202757E-01 (-0.3974807E-03)
number of electron 674.0000009 magnetization -0.1241322
augmentation part 200.1544930 magnetization -0.0496906
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.179562 electrons x Angstroem
Tr[quadrupol] -14430.639969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000943 eV
added-field ion interaction 5.776884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27704E-01 rms(broyden)= 0.27704E-01
rms(prec ) = 0.29445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
24.4746 9.0299 2.8605 2.8605 2.2330 1.7511 1.7511 1.5711 1.5711 1.1299
1.1299 0.9477 0.9477 0.8529 0.8529 0.6203 0.6203 0.6522 0.6522 0.6034
0.6034 0.5518 0.4211 0.1160 0.3653 0.3552 0.3157 0.3157 0.2976 0.2976
0.2773 0.2572 0.2488 0.2460 0.2433 0.2060 0.2016 0.1912 0.1731 0.1700
0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.42823303
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404092.34537843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.69805942
PAW double counting = 61079.81601261 -59458.17578504
entropy T*S EENTRO = -0.00128029
eigenvalues EBANDS = -2601.78446098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28867272 eV
energy without entropy = -414.28739243 energy(sigma->0) = -414.28824596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11394
total energy-change (2. order) :-0.5499896E-01 (-0.2407674E-03)
number of electron 674.0000009 magnetization -0.0926149
augmentation part 200.1507839 magnetization -0.0361573
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.162574 electrons x Angstroem
Tr[quadrupol] -14430.699136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000773 eV
added-field ion interaction 11.051102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25340E-01 rms(broyden)= 0.25339E-01
rms(prec ) = 0.30378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
24.4637 9.5362 3.0449 3.0449 1.7520 1.7520 1.8869 1.8869 1.5595 1.5595
1.0024 1.0024 0.9199 0.9199 0.9261 0.6204 0.6204 0.6510 0.6510 0.6032
0.6032 0.5132 0.5132 0.1160 0.3697 0.3697 0.3453 0.2988 0.2988 0.3203
0.3058 0.2763 0.2060 0.2016 0.2569 0.2486 0.2443 0.2443 0.1912 0.1731
0.1700 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.70262173
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404091.33582444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65763906
PAW double counting = 61077.96017694 -59456.30095737
entropy T*S EENTRO = -0.00135813
eigenvalues EBANDS = -2608.10189643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34367168 eV
energy without entropy = -414.34231355 energy(sigma->0) = -414.34321897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11114
total energy-change (2. order) :-0.3572825E-01 (-0.1264645E-03)
number of electron 674.0000009 magnetization -0.0770738
augmentation part 200.1439345 magnetization -0.0329374
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.140907 electrons x Angstroem
Tr[quadrupol] -14430.855652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000581 eV
added-field ion interaction 12.100760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17987E-01 rms(broyden)= 0.17986E-01
rms(prec ) = 0.23197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
24.4461 9.8217 3.1779 3.1779 2.0392 2.0392 1.7525 1.7525 1.5626 1.5626
1.0525 1.0525 1.0065 0.8757 0.8757 0.6204 0.6204 0.6499 0.6499 0.6122
0.6122 0.5414 0.5414 0.1160 0.4113 0.3843 0.3843 0.3398 0.3184 0.2991
0.2991 0.2983 0.2734 0.2060 0.2016 0.2562 0.2480 0.2444 0.2426 0.1912
0.1731 0.1700 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.75247187
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404095.00036703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64772656
PAW double counting = 61074.01105081 -59452.31237771
entropy T*S EENTRO = -0.00127386
eigenvalues EBANDS = -2605.55255752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37939993 eV
energy without entropy = -414.37812607 energy(sigma->0) = -414.37897531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10901
total energy-change (2. order) :-0.3074337E-01 (-0.6212986E-04)
number of electron 674.0000009 magnetization -0.0709528
augmentation part 200.1390225 magnetization -0.0337392
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.127701 electrons x Angstroem
Tr[quadrupol] -14430.966921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000477 eV
added-field ion interaction 11.728638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10231E-01 rms(broyden)= 0.10230E-01
rms(prec ) = 0.11976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
24.4024 10.4662 3.3928 3.3928 2.2443 2.2443 1.7527 1.7527 1.5750 1.5750
1.1433 1.1003 1.1003 0.8950 0.8950 0.6204 0.6204 0.6498 0.6498 0.6323
0.6323 0.5793 0.5737 0.5737 0.1160 0.3871 0.3871 0.3463 0.3311 0.3128
0.2989 0.2989 0.2929 0.2712 0.2060 0.2016 0.2563 0.2476 0.2444 0.2427
0.1912 0.1731 0.1700 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.38045332
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404098.67782107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.63720858
PAW double counting = 61071.49370294 -59449.77410700
entropy T*S EENTRO = -0.00116662
eigenvalues EBANDS = -2601.54434041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41014330 eV
energy without entropy = -414.40897668 energy(sigma->0) = -414.40975443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11572
total energy-change (2. order) :-0.4428309E-01 (-0.8210021E-04)
number of electron 674.0000009 magnetization -0.0616186
augmentation part 200.1353476 magnetization -0.0315589
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.113845 electrons x Angstroem
Tr[quadrupol] -14431.027836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction 10.795764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83001E-02 rms(broyden)= 0.82994E-02
rms(prec ) = 0.89912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
24.3629 10.7560 3.1423 2.4947 2.3578 1.7613 1.7613 1.3123 1.3123 1.2712
1.2712 0.8694 0.8694 0.6556 0.6556 0.7191 0.6595 0.6595 0.6233 0.5310
0.1063 0.4328 0.4328 0.3632 0.3532 0.1698 0.1689 0.1727 0.1959 0.2012
0.2063 0.3085 0.3085 0.2905 0.2820 0.2679 0.2649 0.2489 0.2447 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.44767772
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404101.98196410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61185856
PAW double counting = 61070.01060329 -59448.28657428
entropy T*S EENTRO = -0.00116356
eigenvalues EBANDS = -2597.33079097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45442639 eV
energy without entropy = -414.45326283 energy(sigma->0) = -414.45403853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10747
total energy-change (2. order) :-0.1619633E-01 (-0.2921744E-04)
number of electron 674.0000009 magnetization -0.0457294
augmentation part 200.1323798 magnetization -0.0226565
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.101702 electrons x Angstroem
Tr[quadrupol] -14431.067501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction 9.340836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60967E-02 rms(broyden)= 0.60958E-02
rms(prec ) = 0.72475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
24.3067 11.5083 3.3224 2.6728 2.2301 1.7826 1.7826 1.3132 1.3132 1.3194
1.3194 1.0649 0.8547 0.8547 0.6584 0.6584 0.6467 0.6467 0.6220 0.6220
0.5278 0.4435 0.1068 0.3721 0.3539 0.3361 0.1688 0.1699 0.1728 0.1954
0.2013 0.2065 0.3085 0.3008 0.2898 0.2760 0.2677 0.2547 0.2444 0.2464
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.99282600
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404105.01008236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61009837
PAW double counting = 61067.09256522 -59445.34375262
entropy T*S EENTRO = -0.00110582
eigenvalues EBANDS = -2592.88709846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47062272 eV
energy without entropy = -414.46951690 energy(sigma->0) = -414.47025411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9482
total energy-change (2. order) :-0.9731172E-02 (-0.1343176E-04)
number of electron 674.0000009 magnetization -0.0323935
augmentation part 200.1320762 magnetization -0.0154960
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.095396 electrons x Angstroem
Tr[quadrupol] -14431.066830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000266 eV
added-field ion interaction 8.476950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58007E-02 rms(broyden)= 0.58004E-02
rms(prec ) = 0.76830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
24.2858 11.8413 3.4675 2.7308 1.7872 1.7872 2.1824 1.5839 1.3217 1.3217
1.2237 1.2237 0.8500 0.8500 0.6595 0.6595 0.6530 0.6530 0.6504 0.6504
0.5318 0.1065 0.4419 0.4221 0.3646 0.3526 0.1688 0.1698 0.1729 0.1954
0.2013 0.2065 0.3233 0.3110 0.2922 0.2922 0.2724 0.2668 0.2484 0.2484
0.2433 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.12897614
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404105.99360826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60345377
PAW double counting = 61067.67151522 -59445.92922807
entropy T*S EENTRO = -0.00112220
eigenvalues EBANDS = -2591.03626745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48035389 eV
energy without entropy = -414.47923169 energy(sigma->0) = -414.47997983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8645
total energy-change (2. order) :-0.3262136E-02 (-0.6099486E-05)
number of electron 674.0000009 magnetization -0.0253541
augmentation part 200.1319861 magnetization -0.0129696
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.090171 electrons x Angstroem
Tr[quadrupol] -14431.087876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 7.743632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42503E-02 rms(broyden)= 0.42501E-02
rms(prec ) = 0.58854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
24.2852 12.0137 3.6973 2.7214 1.7896 1.7896 2.2074 1.8644 1.3085 1.3085
1.2347 1.2347 0.8524 0.8524 0.6561 0.6561 0.7528 0.7528 0.6479 0.6479
0.5488 0.5297 0.1080 0.4441 0.3883 0.3511 0.3414 0.1687 0.1697 0.1731
0.1952 0.2014 0.2064 0.3173 0.3094 0.2941 0.2850 0.2721 0.2658 0.2500
0.2439 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.39568703
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404107.09386311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60269091
PAW double counting = 61067.98121302 -59446.24303917
entropy T*S EENTRO = -0.00112870
eigenvalues EBANDS = -2589.20110296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48361603 eV
energy without entropy = -414.48248733 energy(sigma->0) = -414.48323979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7851
total energy-change (2. order) :-0.1407341E-02 (-0.3245044E-05)
number of electron 674.0000009 magnetization -0.0309367
augmentation part 200.1322686 magnetization -0.0213901
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.084631 electrons x Angstroem
Tr[quadrupol] -14431.142283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000210 eV
added-field ion interaction 7.267904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33621E-02 rms(broyden)= 0.33619E-02
rms(prec ) = 0.46904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5723
24.2870 12.0737 4.0440 2.7296 1.7982 1.7982 2.2025 1.9715 1.2926 1.2926
1.2759 1.2759 1.0029 0.8554 0.8554 0.6631 0.6631 0.7442 0.6211 0.6211
0.5984 0.5331 0.5331 0.1079 0.4377 0.3846 0.3471 0.3361 0.1687 0.1697
0.1730 0.1952 0.2014 0.2064 0.3140 0.3082 0.2931 0.2843 0.2719 0.2655
0.2495 0.2438 0.2452 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.91998657
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404108.47623129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60397408
PAW double counting = 61067.85554158 -59446.11932409
entropy T*S EENTRO = -0.00112208
eigenvalues EBANDS = -2587.34377509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48502337 eV
energy without entropy = -414.48390129 energy(sigma->0) = -414.48464934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7284
total energy-change (2. order) :-0.8634250E-03 (-0.2144703E-05)
number of electron 674.0000009 magnetization -0.0181223
augmentation part 200.1324535 magnetization -0.0085249
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.079749 electrons x Angstroem
Tr[quadrupol] -14431.190917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction 6.610675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22118E-02 rms(broyden)= 0.22114E-02
rms(prec ) = 0.25972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
14.4953 10.5761 3.8675 2.6248 2.0982 2.0982 1.5585 1.5585 1.2917 1.2917
1.0738 0.7856 0.7856 0.6660 0.6660 0.7307 0.6782 0.5790 0.5790 0.5820
0.0944 0.3885 0.3851 0.1734 0.1687 0.1698 0.1949 0.2024 0.3409 0.3190
0.3190 0.3105 0.3105 0.2884 0.2722 0.2646 0.2422 0.2491 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.26278138
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404109.83702918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60547319
PAW double counting = 61067.61640455 -59445.88125074
entropy T*S EENTRO = -0.00111021
eigenvalues EBANDS = -2585.32708273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48588679 eV
energy without entropy = -414.48477658 energy(sigma->0) = -414.48551672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7202
total energy-change (2. order) :-0.3828375E-03 (-0.2011962E-05)
number of electron 674.0000009 magnetization -0.0121886
augmentation part 200.1328120 magnetization -0.0057811
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.075036 electrons x Angstroem
Tr[quadrupol] -14431.225940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction 5.772226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15079E-02 rms(broyden)= 0.15075E-02
rms(prec ) = 0.17115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3528
14.4665 11.5456 3.8402 2.6271 2.2044 2.2044 1.5531 1.5531 1.3159 1.3159
1.0663 0.7297 0.7297 0.7194 0.7194 0.7165 0.6899 0.6035 0.6035 0.5869
0.5182 0.0933 0.3878 0.3813 0.1738 0.1686 0.1698 0.3377 0.3170 0.3170
0.3141 0.2023 0.1945 0.2976 0.2800 0.2726 0.2643 0.2486 0.2446 0.2446
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.42435430
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404111.14001324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60762740
PAW double counting = 61067.45589653 -59445.72064772
entropy T*S EENTRO = -0.00109716
eigenvalues EBANDS = -2583.18831670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48626963 eV
energy without entropy = -414.48517247 energy(sigma->0) = -414.48590391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6331
total energy-change (2. order) :-0.1903494E-03 (-0.4795653E-06)
number of electron 674.0000009 magnetization -0.0139041
augmentation part 200.1325441 magnetization -0.0092538
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.074035 electrons x Angstroem
Tr[quadrupol] -14431.215575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction 5.253499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11169E-02 rms(broyden)= 0.11164E-02
rms(prec ) = 0.13699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3465
14.4658 11.7742 3.8053 2.6474 2.2826 2.2826 1.5663 1.5663 1.3310 1.3310
1.0420 0.9293 0.7598 0.7598 0.6883 0.6883 0.7198 0.6668 0.6042 0.6042
0.5576 0.0919 0.3999 0.3909 0.1735 0.1685 0.1698 0.3449 0.1940 0.2023
0.3208 0.3208 0.3125 0.3125 0.2928 0.2398 0.2460 0.2460 0.2495 0.2717
0.2693 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.90563069
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404111.46024362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60807961
PAW double counting = 61067.52875128 -59445.79317608
entropy T*S EENTRO = -0.00110177
eigenvalues EBANDS = -2582.35032705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48645998 eV
energy without entropy = -414.48535821 energy(sigma->0) = -414.48609272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5447
total energy-change (2. order) :-0.1725006E-03 (-0.3957477E-06)
number of electron 674.0000009 magnetization -0.0116818
augmentation part 200.1324699 magnetization -0.0071725
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.072573 electrons x Angstroem
Tr[quadrupol] -14431.227005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction 4.933169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85644E-03 rms(broyden)= 0.85577E-03
rms(prec ) = 0.90500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
14.5969 11.8913 3.7667 2.6467 2.3349 2.3349 1.5254 1.5254 1.3634 1.3634
1.0566 1.0566 0.7997 0.7997 0.8010 0.6477 0.6477 0.6667 0.6043 0.6043
0.5582 0.5024 0.0923 0.3880 0.3701 0.3383 0.3383 0.1736 0.1685 0.1698
0.2026 0.1936 0.3277 0.3103 0.3019 0.2895 0.2726 0.2628 0.2539 0.2401
0.2492 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.58530730
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404111.94074660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60870577
PAW double counting = 61067.47669975 -59445.74118292
entropy T*S EENTRO = -0.00110154
eigenvalues EBANDS = -2581.55024120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48663248 eV
energy without entropy = -414.48553094 energy(sigma->0) = -414.48626530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4951
total energy-change (2. order) :-0.6955425E-04 (-0.2363135E-06)
number of electron 674.0000009 magnetization -0.0046116
augmentation part 200.1324680 magnetization -0.0009169
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.071624 electrons x Angstroem
Tr[quadrupol] -14431.240556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 4.868661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70056E-03 rms(broyden)= 0.69977E-03
rms(prec ) = 0.72859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
14.8586 11.9977 3.6543 2.7586 2.7586 2.0294 1.4592 1.4592 1.6568 1.3254
1.3254 1.0311 0.9601 0.7937 0.7937 0.6671 0.6671 0.6667 0.6063 0.6063
0.5989 0.5556 0.0926 0.3952 0.3952 0.3518 0.3343 0.3343 0.1736 0.1685
0.1698 0.2026 0.1936 0.3217 0.3015 0.3015 0.2846 0.2726 0.2617 0.2400
0.2502 0.2502 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.52080369
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404112.22845142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60908115
PAW double counting = 61067.43933225 -59445.70387424
entropy T*S EENTRO = -0.00109900
eigenvalues EBANDS = -2581.19842143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48670203 eV
energy without entropy = -414.48560304 energy(sigma->0) = -414.48633570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5794
total energy-change (2. order) :-0.5097691E-04 (-0.2864620E-06)
number of electron 674.0000009 magnetization -0.0011495
augmentation part 200.1325260 magnetization 0.0007618
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.072325 electrons x Angstroem
Tr[quadrupol] -14431.109911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction 2.111052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12019E-02 rms(broyden)= 0.12014E-02
rms(prec ) = 0.17329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
12.7735 9.3131 3.5931 2.7177 2.7177 1.8574 1.8574 1.3711 1.3711 0.9969
0.7739 0.7739 0.7990 0.7990 0.8651 0.8367 0.5888 0.5888 0.0634 0.5359
0.5131 0.3885 0.3885 0.3898 0.3460 0.3460 0.1733 0.1680 0.1698 0.1914
0.3182 0.3055 0.3007 0.2865 0.2722 0.2586 0.2416 0.2484 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.76319108
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404112.46931215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60934373
PAW double counting = 61067.43726521 -59445.70194384
entropy T*S EENTRO = -0.00109372
eigenvalues EBANDS = -2578.20013029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48675301 eV
energy without entropy = -414.48565930 energy(sigma->0) = -414.48638844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) : 0.1160748E-05 (-0.4906341E-07)
number of electron 674.0000009 magnetization -0.0011495
augmentation part 200.1325260 magnetization 0.0007618
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.072437 electrons x Angstroem
Tr[quadrupol] -14431.047192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction 0.817569 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46970845
Ewald energy TEWEN = 354243.12529364
-Hartree energ DENC = -404112.52014604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60937036
PAW double counting = 61067.46586794 -59445.73065488
entropy T*S EENTRO = -0.00109883
eigenvalues EBANDS = -2576.85572581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48675185 eV
energy without entropy = -414.48565302 energy(sigma->0) = -414.48638558
--------------------------------------------------------------------------------------------------------
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 -73.9448 2 -73.9347 3 -73.9455 4 -73.9366 5 -73.9405
6 -73.9312 7 -73.9394 8 -73.9378 9 -73.9438 10 -73.9394
11 -73.9451 12 -73.9400 13 -73.9408 14 -73.9430 15 -73.9422
16 -73.9379 17 -74.4695 18 -74.4650 19 -74.4590 20 -74.4587
21 -74.4560 22 -74.4597 23 -74.4528 24 -74.4642 25 -74.4604
26 -74.4578 27 -74.4581 28 -74.4618 29 -74.4692 30 -74.4717
31 -74.4576 32 -74.4690 33 -74.4720 34 -74.4548 35 -74.4920
36 -74.4707 37 -74.4555 38 -74.4620 39 -74.4625 40 -74.4726
41 -74.4486 42 -74.4501 43 -74.4466 44 -74.4477 45 -74.4452
46 -74.4631 47 -74.4995 48 -74.4497 49 -73.9496 50 -73.9371
51 -73.9690 52 -73.9350 53 -73.9964 54 -73.9359 55 -73.9447
56 -73.9619 57 -73.9452 58 -73.9399 59 -73.9567 60 -73.9419
61 -73.9618 62 -73.9248 63 -73.9502 64 -73.9648 65 -38.3487
66 -40.3799 67 -39.5730 68 -40.1236 69 -76.9758 70 -76.4804
71 -76.1677 72 -75.9157 73 -94.7397
E-fermi : -0.2900 XC(G=0): -5.1320 alpha+bet : -5.3826
Fermi energy: -0.2899756104
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4449 1.00000
2 -20.9269 1.00000
3 -20.3340 1.00000
4 -19.9167 1.00000
5 -11.1527 1.00000
6 -9.8972 1.00000
7 -9.0484 1.00000
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9 -8.4916 1.00000
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319 -0.4226 1.00057
320 -0.4205 1.00069
321 -0.4163 1.00102
322 -0.3156 0.87652
323 -0.3036 0.72086
324 -0.2582 0.06451
325 -0.2559 0.04684
326 -0.2531 0.02787
327 -0.2499 0.00965
328 -0.2478 -0.00052
329 -0.2473 -0.00241
330 -0.2463 -0.00661
331 -0.2441 -0.01422
332 -0.2423 -0.01973
333 -0.2367 -0.03062
334 -0.2319 -0.03479
335 -0.2292 -0.03544
336 -0.1937 -0.01008
337 -0.1927 -0.00952
338 -0.1889 -0.00744
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341 -0.0157 -0.00000
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347 0.0057 -0.00000
348 0.0096 -0.00000
349 0.0145 -0.00000
350 0.0164 -0.00000
351 0.0181 -0.00000
352 0.0236 -0.00000
353 0.0968 -0.00000
354 0.2949 -0.00000
355 0.2961 -0.00000
356 0.2975 -0.00000
357 0.3230 -0.00000
358 0.3235 -0.00000
359 0.3243 -0.00000
360 0.3887 -0.00000
361 0.6413 -0.00000
362 0.6610 -0.00000
363 0.6999 -0.00000
364 1.4700 0.00000
365 1.7736 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) -37.81455
E6 (eV) : -20.0067
E8 (eV) : -17.8078
% E8 : 47.09
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 389860.72334389013.38376************ -414.82867 -101.27873 80.69058
Hartree400026.07443399375.83075************ -283.74461 -104.13896 89.76329
E(xc) -2989.52904 -2990.20516 -3008.40810 -0.52352 -0.02421 -0.02797
Local ************************807745.10523 684.85602 205.30973 -176.26368
n-local 309.37471 307.67271 243.96146 -0.42095 2.37387 -0.01062
augment 3335.35551 3336.74589 3450.32159 0.54934 -1.29001 -0.01058
Kinetic 9849.35097 9857.24505 10161.78482 16.86081 -3.81342 5.62575
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76991 -39.68502 -26.81449 0.01994 0.01360 -0.01567
-------------------------------------------------------------------------------------
Total -70.51819 -68.42179 -1.31754 2.76835 -2.84813 -0.24890
in kB -36.53244 -35.44639 -0.68256 1.43416 -1.47550 -0.12895
external pressure = -24.22 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
-----------------------------------------------------------------------------------------------
-.241E+00 0.214E+00 0.287E+04 0.232E+00 -.197E+00 -.287E+04 -.679E-03 -.130E-01 -.102E+01 0.266E-03 -.122E-02 0.196E-01
-.192E+00 -.305E+00 0.288E+04 0.175E+00 0.319E+00 -.287E+04 0.170E-01 -.914E-02 -.997E+00 0.721E-03 -.261E-02 0.190E-01
-.203E+00 -.519E+00 0.287E+04 0.218E+00 0.518E+00 -.287E+04 -.961E-02 0.132E-01 -.102E+01 0.396E-03 -.168E-02 0.191E-01
0.728E+00 -.522E+00 0.287E+04 -.710E+00 0.557E+00 -.287E+04 -.181E-01 -.337E-01 -.102E+01 -.151E-02 -.215E-02 0.197E-01
0.312E+00 0.323E+00 0.287E+04 -.321E+00 -.358E+00 -.287E+04 0.117E-01 0.358E-01 -.102E+01 -.118E-02 0.289E-02 0.198E-01
-.344E+00 0.441E+00 0.287E+04 0.341E+00 -.434E+00 -.287E+04 0.143E-01 -.921E-02 -.108E+01 -.217E-02 0.298E-03 0.197E-01
-.414E+00 0.629E+00 0.287E+04 0.433E+00 -.635E+00 -.287E+04 -.208E-01 0.136E-01 -.105E+01 -.220E-03 0.151E-02 0.198E-01
0.347E+00 0.178E-01 0.287E+04 -.366E+00 -.169E-01 -.287E+04 0.276E-01 0.461E-02 -.103E+01 -.313E-03 0.635E-03 0.190E-01
0.863E-02 -.535E+00 0.287E+04 0.909E-02 0.569E+00 -.287E+04 -.149E-01 -.311E-01 -.104E+01 -.120E-02 -.155E-02 0.201E-01
0.333E+00 -.354E+00 0.287E+04 -.347E+00 0.366E+00 -.287E+04 0.567E-02 -.988E-02 -.103E+01 0.176E-03 0.896E-03 0.195E-01
-.560E+00 -.368E+00 0.287E+04 0.544E+00 0.374E+00 -.287E+04 0.108E-01 -.190E-03 -.103E+01 0.199E-02 -.176E-02 0.190E-01
0.751E-01 -.829E+00 0.287E+04 -.787E-01 0.847E+00 -.287E+04 0.136E-01 -.155E-01 -.103E+01 -.836E-03 -.148E-03 0.197E-01
-.265E+00 0.469E+00 0.287E+04 0.292E+00 -.479E+00 -.287E+04 -.323E-01 0.147E-01 -.106E+01 0.625E-03 -.728E-04 0.196E-01
-.285E+00 0.607E+00 0.287E+04 0.294E+00 -.604E+00 -.287E+04 -.717E-02 -.260E-02 -.103E+01 0.926E-03 0.150E-02 0.192E-01
0.170E+00 0.660E+00 0.287E+04 -.156E+00 -.660E+00 -.287E+04 -.253E-01 -.380E-02 -.101E+01 0.185E-02 0.532E-03 0.188E-01
0.482E+00 0.467E+00 0.287E+04 -.504E+00 -.472E+00 -.287E+04 0.229E-01 -.825E-03 -.100E+01 0.474E-03 0.293E-02 0.193E-01
0.113E+01 -.211E+01 0.107E+04 -.114E+01 0.211E+01 -.107E+04 0.334E-02 0.564E-02 -.406E+00 0.107E-02 -.146E-02 0.528E-01
-.112E+01 0.759E+00 0.107E+04 0.114E+01 -.745E+00 -.107E+04 -.295E-01 -.247E-01 -.403E+00 -.758E-03 0.224E-03 0.545E-01
-.248E+01 -.222E+01 0.107E+04 0.247E+01 0.225E+01 -.107E+04 0.138E-01 -.298E-01 -.430E+00 -.459E-04 -.248E-02 0.538E-01
0.525E+01 0.146E+01 0.107E+04 -.523E+01 -.145E+01 -.107E+04 -.397E-01 -.205E-01 -.403E+00 -.385E-03 0.181E-02 0.544E-01
-.555E+00 0.123E+01 0.106E+04 0.520E+00 -.122E+01 -.106E+04 0.413E-01 -.138E-01 -.389E+00 0.108E-02 -.544E-03 0.546E-01
0.315E+01 0.500E+01 0.107E+04 -.312E+01 -.499E+01 -.106E+04 -.162E-01 -.258E-01 -.404E+00 0.679E-04 0.126E-02 0.558E-01
0.646E+00 -.153E+01 0.107E+04 -.635E+00 0.157E+01 -.107E+04 -.123E-01 -.430E-01 -.373E+00 -.111E-02 -.983E-03 0.562E-01
0.187E+01 0.270E+01 0.106E+04 -.176E+01 -.267E+01 -.106E+04 -.104E+00 -.529E-01 -.486E+00 -.188E-02 0.105E-02 0.565E-01
-.468E+01 0.752E+00 0.107E+04 0.464E+01 -.686E+00 -.107E+04 0.496E-01 -.793E-01 -.426E+00 0.120E-02 0.242E-03 0.542E-01
-.148E+01 -.587E+01 0.107E+04 0.150E+01 0.586E+01 -.107E+04 -.431E-02 0.639E-02 -.400E+00 -.901E-03 -.713E-03 0.546E-01
0.633E+00 0.121E+01 0.107E+04 -.643E+00 -.123E+01 -.107E+04 0.250E-01 -.383E-02 -.412E+00 -.575E-04 0.160E-02 0.542E-01
0.276E+01 -.590E+01 0.107E+04 -.276E+01 0.586E+01 -.107E+04 -.429E-02 0.447E-01 -.400E+00 -.125E-03 0.167E-03 0.537E-01
-.333E+01 0.350E+01 0.107E+04 0.332E+01 -.348E+01 -.107E+04 0.108E-01 -.233E-01 -.423E+00 0.191E-03 0.351E-03 0.554E-01
-.438E-01 0.211E-01 0.107E+04 0.273E-01 -.179E-01 -.106E+04 0.870E-02 0.428E-02 -.431E+00 0.179E-02 -.433E-03 0.545E-01
-.159E+01 0.584E+01 0.107E+04 0.151E+01 -.583E+01 -.107E+04 0.882E-01 -.241E-01 -.422E+00 0.162E-02 0.552E-03 0.546E-01
-.544E-01 -.377E+01 0.106E+04 0.836E-01 0.368E+01 -.106E+04 -.230E-01 0.896E-01 -.478E+00 -.177E-02 -.602E-03 0.558E-01
0.941E+01 0.205E+02 -.750E+03 -.938E+01 -.204E+02 0.750E+03 -.171E-01 -.719E-01 0.255E+00 0.308E-03 0.638E-03 0.502E-01
0.173E+02 -.545E+01 -.744E+03 -.173E+02 0.544E+01 0.744E+03 -.259E-01 0.293E-02 0.284E+00 0.328E-03 0.751E-03 0.491E-01
0.134E+02 0.120E+02 -.774E+03 -.134E+02 -.120E+02 0.774E+03 -.999E-01 -.654E-01 0.265E+00 -.109E-02 0.327E-04 0.502E-01
0.428E+01 -.303E+01 -.765E+03 -.432E+01 0.300E+01 0.764E+03 0.234E-01 0.297E-01 0.411E+00 -.343E-03 -.174E-02 0.487E-01
0.183E+01 0.148E+02 -.771E+03 -.177E+01 -.148E+02 0.771E+03 -.643E-01 -.194E-01 0.437E+00 0.172E-02 0.730E-03 0.499E-01
-.355E+01 -.596E+01 -.776E+03 0.353E+01 0.596E+01 0.775E+03 0.214E-01 0.366E-02 0.443E+00 -.207E-03 -.854E-03 0.492E-01
0.353E+01 0.707E+01 -.774E+03 -.352E+01 -.710E+01 0.773E+03 0.241E-02 0.379E-01 0.434E+00 -.121E-02 0.926E-03 0.507E-01
0.785E+01 -.833E+01 -.768E+03 -.784E+01 0.838E+01 0.768E+03 -.231E-01 -.323E-01 0.431E+00 0.219E-02 0.494E-03 0.491E-01
-.170E+02 -.800E+01 -.755E+03 0.170E+02 0.793E+01 0.755E+03 0.332E-01 0.637E-01 0.411E+00 -.417E-03 -.176E-02 0.496E-01
-.119E+02 0.168E+02 -.743E+03 0.120E+02 -.168E+02 0.742E+03 -.297E-01 -.249E-01 0.549E+00 0.153E-02 0.368E-03 0.504E-01
-.513E+01 -.101E+02 -.733E+03 0.516E+01 0.100E+02 0.733E+03 0.114E-01 0.284E-01 0.193E+00 0.431E-03 0.357E-03 0.505E-01
-.979E+01 0.686E+01 -.769E+03 0.975E+01 -.688E+01 0.768E+03 0.436E-01 0.123E-01 0.467E+00 -.743E-03 0.328E-03 0.494E-01
-.776E+01 -.169E+02 -.762E+03 0.776E+01 0.169E+02 0.762E+03 0.609E-02 -.612E-02 0.483E+00 -.140E-02 -.824E-03 0.501E-01
-.181E+01 -.229E+01 -.774E+03 0.177E+01 0.230E+01 0.774E+03 0.502E-01 -.156E-01 0.456E+00 -.990E-03 0.226E-03 0.502E-01
0.354E+01 -.229E+02 -.763E+03 -.353E+01 0.229E+02 0.763E+03 0.330E-02 0.118E+00 0.279E+00 -.579E-03 0.328E-03 0.496E-01
-.382E+01 0.550E+01 -.774E+03 0.379E+01 -.545E+01 0.774E+03 0.259E-01 -.532E-01 0.435E+00 0.476E-03 0.842E-05 0.492E-01
0.134E+02 0.663E+02 -.242E+04 -.133E+02 -.669E+02 0.242E+04 -.216E+00 0.644E+00 0.175E+01 0.138E-02 0.715E-03 0.142E-01
0.279E+02 0.683E+02 -.259E+04 -.279E+02 -.685E+02 0.259E+04 -.337E-01 0.153E+00 0.106E+01 0.251E-03 0.706E-03 0.148E-01
0.797E+02 0.655E+02 -.250E+04 -.803E+02 -.666E+02 0.250E+04 0.614E+00 0.106E+01 0.261E+01 0.136E-03 -.224E-03 0.139E-01
-.147E+02 0.788E+02 -.259E+04 0.148E+02 -.788E+02 0.259E+04 -.314E-01 -.455E-01 0.729E+00 0.331E-03 0.779E-03 0.134E-01
0.267E+02 -.933E+02 -.245E+04 -.262E+02 0.944E+02 0.245E+04 -.524E+00 -.112E+01 0.212E+01 0.948E-03 0.553E-03 0.142E-01
0.125E+02 -.272E+02 -.262E+04 -.126E+02 0.274E+02 0.262E+04 0.834E-01 -.951E-01 0.937E+00 0.545E-03 -.141E-03 0.139E-01
0.557E+02 -.336E+02 -.257E+04 -.561E+02 0.338E+02 0.257E+04 0.400E+00 -.230E+00 0.122E+01 0.101E-02 0.317E-03 0.149E-01
0.830E+01 0.626E+01 -.263E+04 -.832E+01 -.623E+01 0.263E+04 0.184E-01 -.416E-02 0.102E+01 0.139E-02 0.778E-03 0.151E-01
0.143E+02 0.208E+02 -.263E+04 -.143E+02 -.209E+02 0.263E+04 0.601E-01 0.163E+00 0.106E+01 -.347E-03 0.104E-03 0.142E-01
0.148E+01 0.148E+02 -.261E+04 -.165E+01 -.148E+02 0.261E+04 0.141E+00 0.165E-01 0.108E+01 -.685E-03 -.690E-03 0.136E-01
-.281E+02 0.213E+02 -.262E+04 0.281E+02 -.213E+02 0.262E+04 -.103E-02 0.208E-01 0.103E+01 -.248E-03 0.133E-03 0.132E-01
-.916E+02 0.255E+02 -.253E+04 0.917E+02 -.256E+02 0.253E+04 -.265E-01 0.824E-01 0.620E+00 -.936E-03 0.505E-03 0.130E-01
-.149E+02 -.263E+02 -.263E+04 0.149E+02 0.263E+02 0.263E+04 0.963E-02 0.651E-01 0.988E+00 -.139E-02 0.238E-03 0.151E-01
-.538E+02 -.948E+02 -.250E+04 0.542E+02 0.950E+02 0.250E+04 -.308E+00 0.199E-01 0.393E-01 -.682E-03 -.148E-02 0.142E-01
-.596E+01 -.586E+02 -.261E+04 0.608E+01 0.586E+02 0.261E+04 -.110E+00 -.422E-01 0.976E+00 -.539E-03 -.569E-03 0.141E-01
-.385E+02 -.319E+02 -.261E+04 0.384E+02 0.319E+02 0.261E+04 0.691E-01 0.289E-01 0.961E+00 -.128E-02 -.178E-02 0.146E-01
-.198E+02 0.487E+02 -.268E+03 0.198E+02 -.477E+02 0.269E+03 -.203E+00 0.757E+00 0.551E+00 0.412E-04 0.786E-05 -.172E-02
-.589E+02 -.676E+02 -.267E+03 0.641E+02 0.732E+02 0.263E+03 -.452E+01 -.507E+01 0.391E+01 0.140E-04 0.730E-04 -.168E-02
-.304E+02 0.350E+02 -.315E+03 0.368E+02 -.381E+02 0.317E+03 -.668E+01 0.323E+01 -.256E+01 -.886E-04 0.832E-04 -.162E-02
0.157E+02 -.934E+02 -.329E+03 -.155E+02 0.101E+03 0.331E+03 -.495E+00 -.765E+01 -.226E+01 -.363E-04 0.222E-04 -.155E-02
-.269E+02 -.617E+02 -.167E+04 0.264E+01 0.455E+02 0.168E+04 0.243E+02 0.147E+02 -.539E+01 0.106E-03 0.236E-03 -.104E-01
0.182E+03 0.269E+01 -.183E+04 -.215E+03 -.243E+02 0.182E+04 0.337E+02 0.218E+02 0.161E+02 -.371E-04 0.529E-03 -.907E-02
-.226E+03 0.225E+03 -.164E+04 0.253E+03 -.249E+03 0.164E+04 -.288E+02 0.240E+02 0.252E+01 0.537E-04 0.814E-04 -.912E-02
0.246E+03 -.193E+02 -.167E+04 -.288E+03 0.239E+02 0.168E+04 0.441E+02 -.600E+01 -.431E+01 -.961E-04 0.368E-03 -.898E-02
-.131E+03 -.108E+03 -.174E+04 0.136E+03 0.119E+03 0.175E+04 -.514E+01 -.104E+02 -.126E+02 0.285E-03 0.271E-03 -.883E-02
-----------------------------------------------------------------------------------------------
-.564E+02 -.358E+02 0.576E+00 -.426E-12 -.711E-13 -.296E-11 0.564E+02 0.358E+02 -.274E+01 0.123E-03 0.168E-02 0.216E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00507 6.36650 0.02973 -0.009127 0.002286 -0.006455
9.61930 8.76595 0.02621 0.001076 0.002372 -0.019755
8.23412 6.36583 0.03212 0.004842 0.010042 -0.002690
6.84800 8.76693 0.02939 -0.000713 -0.000841 0.001166
12.39131 3.96437 0.03159 0.001423 0.003809 0.002908
11.00538 1.56486 0.03073 0.008725 -0.002244 0.014300
9.61991 3.96535 0.02925 -0.001565 0.008516 -0.003790
2.68918 1.56555 0.02934 0.008567 0.006142 -0.005612
15.16318 8.76662 0.03371 0.001657 0.000794 0.004605
13.77645 6.36606 0.03129 -0.007476 0.003246 -0.014124
12.39055 8.76601 0.03026 -0.003862 0.004022 -0.008879
5.46170 6.36578 0.03224 0.009131 0.002459 -0.007494
8.23398 1.56407 0.03046 -0.004551 0.004742 0.000463
6.84801 3.96522 0.03239 0.002593 0.001591 0.003261
5.46208 1.56499 0.03188 -0.009183 -0.003865 -0.005354
4.07577 3.96510 0.03114 0.001018 -0.002714 -0.003693
12.39065 7.16346 2.32437 -0.003628 0.002174 -0.034268
11.00585 4.76401 2.32398 -0.014693 -0.010278 -0.014717
9.61949 7.16537 2.32728 -0.000266 -0.001629 -0.041821
13.78057 4.76394 2.32828 -0.017519 -0.010836 -0.057050
11.00394 9.56445 2.32470 0.007786 -0.003166 -0.032688
4.07770 2.36675 2.32897 0.011433 -0.013340 -0.031063
8.23525 9.56603 2.32042 -0.001589 -0.003674 -0.035679
12.39706 2.36689 2.33096 0.003324 -0.015675 -0.037825
8.23088 4.76594 2.32718 0.014603 -0.012696 -0.023680
6.84662 7.16240 2.32824 0.013610 -0.001857 -0.038716
5.46033 4.76430 2.33056 0.015155 -0.015060 -0.075089
15.16377 7.15978 2.32780 -0.004845 0.012704 -0.051737
9.62012 2.36394 2.32449 0.003455 -0.003918 -0.010772
13.77673 9.56455 2.32643 -0.006020 0.006895 -0.017626
6.84370 2.36548 2.32778 0.014934 -0.013309 -0.031275
16.54963 9.55985 2.32974 0.004561 0.000572 -0.014849
5.46409 3.16080 4.58767 0.016933 -0.015339 0.001468
4.07561 5.55893 4.57673 -0.011977 -0.003550 -0.037097
2.69705 3.16001 4.59037 -0.032355 -0.018906 -0.004341
12.38731 5.55574 4.57432 -0.021135 -0.005157 -0.000605
6.85230 0.76094 4.58039 0.000618 0.005442 0.046614
11.00470 7.95814 4.57731 0.003558 0.001829 0.014853
4.07583 0.75619 4.57604 0.006494 0.001256 0.019844
13.77716 7.96268 4.57370 -0.001838 0.018564 0.009668
9.61831 5.55276 4.58303 -0.003645 -0.004278 0.038393
8.23720 3.15657 4.57760 0.019645 -0.020934 0.067959
6.85021 5.55546 4.58475 0.036627 0.003520 -0.041590
11.00362 3.15766 4.58062 -0.000788 -0.006745 0.027653
8.23294 7.96114 4.57525 0.004843 -0.008706 0.017511
1.30130 0.75923 4.57498 0.006445 0.000132 0.024854
5.46225 7.95503 4.58590 0.005959 0.030601 -0.001486
9.61762 0.76113 4.58164 0.002354 -0.000259 0.040093
6.86618 3.93206 6.87371 -0.084161 0.012675 -0.169495
5.46089 1.53956 6.86981 -0.000534 0.004154 0.056438
4.06175 3.94677 6.86878 -0.009832 0.001087 -0.086537
8.23635 1.55247 6.90497 0.004306 -0.026604 0.014653
5.46913 6.36659 6.85031 0.003702 -0.028340 -0.095730
15.15685 8.75984 6.87429 -0.005104 0.010178 0.055621
13.75498 6.36312 6.84796 -0.002995 0.014651 -0.026232
12.38773 8.75376 6.87178 0.001036 0.028879 0.033299
2.68574 1.54109 6.87109 0.003066 0.008861 0.044905
12.38076 3.94966 6.87270 -0.024578 0.008624 0.044908
11.00502 1.54920 6.87358 -0.010072 0.011501 0.036151
9.61998 3.94478 6.90420 0.042984 -0.021612 0.010329
9.61897 8.74756 6.87367 0.003002 0.016206 0.026927
8.24677 6.35633 6.88470 0.054089 0.145792 -0.261302
6.85373 8.75613 6.87266 0.006567 0.010962 0.052989
11.00138 6.34979 6.87553 -0.022008 -0.013947 0.033685
8.26024 3.47499 9.35064 -0.264251 1.763111 1.547075
8.14228 5.49815 8.97424 0.690599 0.592122 -0.404655
5.55859 4.74798 9.45299 -0.269841 0.114340 0.024085
4.78583 6.07777 9.40846 -0.287925 -0.237968 -0.010895
7.57302 4.86632 9.45896 0.038317 -1.451159 -0.275995
4.70472 5.13716 9.13016 0.302171 0.230626 0.400099
8.70800 3.48502 10.90515 -1.837286 -0.172938 -0.235704
6.23514 4.73936 11.42826 2.059698 -1.441527 0.611237
7.74114 4.64417 11.34590 -0.465546 0.485592 -1.049645
-----------------------------------------------------------------------------------
total drift: 0.000011 0.000162 -0.003903
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.3012972427 eV
energy without entropy= -452.3001984167 energy(sigma->0) = -452.30093097
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.204 7.792
7 0.375 0.214 7.203 7.791
8 0.375 0.214 7.203 7.791
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.214 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.197 7.836
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.199 7.839
21 0.366 0.273 7.198 7.837
22 0.366 0.274 7.198 7.837
23 0.365 0.273 7.198 7.837
24 0.365 0.273 7.197 7.835
25 0.366 0.273 7.198 7.837
26 0.366 0.274 7.198 7.837
27 0.366 0.274 7.199 7.839
28 0.366 0.274 7.198 7.838
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.195 7.836
34 0.367 0.275 7.200 7.842
35 0.366 0.276 7.192 7.834
36 0.366 0.275 7.198 7.839
37 0.365 0.273 7.198 7.836
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.198 7.837
40 0.366 0.275 7.197 7.838
41 0.365 0.272 7.199 7.836
42 0.365 0.273 7.198 7.837
43 0.366 0.274 7.200 7.840
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.201 7.839
46 0.366 0.274 7.197 7.837
47 0.367 0.276 7.192 7.835
48 0.366 0.273 7.199 7.837
49 0.368 0.214 7.221 7.803
50 0.375 0.214 7.205 7.794
51 0.359 0.211 7.212 7.783
52 0.374 0.215 7.203 7.792
53 0.365 0.217 7.215 7.797
54 0.375 0.215 7.205 7.795
55 0.376 0.214 7.211 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.375 0.217 7.206 7.798
61 0.376 0.216 7.201 7.794
62 0.381 0.221 7.219 7.821
63 0.376 0.216 7.203 7.794
64 0.376 0.217 7.201 7.794
65 0.646 0.198 0.082 0.926
66 1.174 0.680 0.352 2.206
67 1.142 0.645 0.346 2.133
68 1.163 0.619 0.346 2.129
69 0.154 0.625 0.000 0.779
70 0.148 0.637 0.000 0.785
71 0.156 0.614 0.000 0.770
72 0.155 0.618 0.000 0.774
73 0.529 0.658 0.089 1.276
--------------------------------------------------
tot 28.95 20.93 462.08 511.96
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): 5363.319
User time (sec): 4280.312
System time (sec): 1083.007
Elapsed time (sec): 5367.270
Maximum memory used (kb): 213328.
Average memory used (kb): N/A
Minor page faults: 212973
Major page faults: 0
Voluntary context switches: 3022