./neb1_max2_image04_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.28 12:46:24
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- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 6 2.77 4 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 38 2.77 30 2.77 17 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77
20 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78
40 2.78 53 2.80 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 41 2.77 40 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.78
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.328 0.158- 46 2.76 42 2.76 24 2.76 29 2.76 35 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.80 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 47 2.77 37 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 66 2.76 50 2.77 33 2.77 60 2.77 42 2.78 53 2.78 51 2.80
43 2.80 62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 58 2.77 40 2.77 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 66 2.77 52 2.77 49 2.77 64 2.77 62 2.79 44 2.80
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.15 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81
41 2.81
65 0.564 0.379 0.332- 71 1.10 66 1.98 73 2.07
66 0.458 0.563 0.301- 69 1.02 65 1.98 62 2.15 49 2.76 60 2.77
67 0.247 0.507 0.330- 70 0.99 68 1.55
68 0.104 0.644 0.329- 70 0.98 67 1.55
69 0.426 0.532 0.329- 66 1.02
70 0.151 0.548 0.317- 68 0.98 67 0.99
71 0.607 0.343 0.366- 65 1.10
72 0.331 0.475 0.394-
73 0.468 0.468 0.394- 65 2.07
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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660785980 0.663041070 0.000693190
0.411021790 0.913060880 0.000542680
0.410963670 0.663128000 0.000700730
0.160784300 0.913101710 0.000926190
0.910763110 0.412921610 0.000729810
0.911123910 0.162728140 0.001054660
0.661031810 0.412918250 0.000799380
0.160996420 0.163016880 0.000716680
0.910833490 0.913035570 0.001081230
0.910555890 0.663192250 0.000579580
0.660762310 0.912986470 0.000782500
0.160803740 0.663094110 0.000579710
0.661017980 0.162723960 0.000921720
0.411137700 0.412810790 0.000714930
0.411045440 0.162809830 0.000886380
0.160952460 0.412847390 0.000580040
0.744375990 0.745849690 0.079777520
0.744704750 0.495517260 0.079791850
0.494443300 0.746180180 0.079668720
0.994420020 0.495783110 0.079428700
0.494580840 0.995746930 0.079974090
0.244783800 0.245919110 0.079840950
0.244623000 0.996276350 0.079673740
0.995050120 0.245501890 0.079920730
0.494639980 0.495771280 0.079593200
0.244317950 0.745862120 0.079646110
0.244545450 0.495618820 0.079416670
0.994562460 0.745622420 0.079757000
0.744968190 0.245292510 0.079912020
0.744399040 0.995734540 0.080086520
0.494606230 0.245668480 0.079925030
0.994909650 0.995141090 0.080370220
0.328405550 0.328340260 0.157427750
0.077843280 0.578290320 0.156736990
0.077896300 0.328290980 0.157415140
0.827923090 0.578092060 0.157264830
0.578112720 0.078729860 0.157883490
0.577982530 0.828690040 0.157686350
0.327854750 0.079003320 0.157716270
0.827731120 0.829216760 0.157541980
0.578658210 0.578369390 0.157179200
0.579237880 0.328147670 0.157325500
0.328138340 0.578643740 0.156832740
0.828847000 0.327596140 0.157623420
0.327288850 0.830166460 0.157062260
0.077969700 0.078594060 0.157880480
0.078361120 0.828059940 0.158037190
0.828423700 0.078303940 0.158021880
0.412700580 0.410053240 0.235549370
0.411660710 0.160701590 0.237002150
0.160228220 0.410262640 0.235478430
0.661829930 0.161130560 0.237140260
0.161436620 0.661090370 0.235816250
0.910952570 0.911689640 0.237245770
0.909418130 0.662257220 0.235494510
0.661134410 0.911775870 0.237046830
0.161217330 0.160888470 0.237003850
0.910828610 0.411309060 0.236739570
0.911441150 0.161227600 0.237271830
0.662423040 0.411090420 0.236682920
0.411334860 0.912079370 0.236845490
0.411944570 0.663274490 0.235126830
0.161502300 0.912057030 0.237010390
0.661450500 0.661835540 0.236769930
0.563895260 0.378548520 0.331641770
0.458252560 0.562705380 0.301339160
0.246734920 0.506807930 0.329728720
0.103747870 0.643806910 0.329091670
0.425737690 0.531997650 0.329419980
0.150922360 0.548287670 0.317352850
0.607047860 0.343447830 0.366426830
0.331041730 0.474932220 0.394201180
0.468095450 0.467624560 0.393646910
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)
0.030065516 -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 0.970587
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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 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)
0.66078598 0.66304107 0.00069319
0.41102179 0.91306088 0.00054268
0.41096367 0.66312800 0.00070073
0.16078430 0.91310171 0.00092619
0.91076311 0.41292161 0.00072981
0.91112391 0.16272814 0.00105466
0.66103181 0.41291825 0.00079938
0.16099642 0.16301688 0.00071668
0.91083349 0.91303557 0.00108123
0.91055589 0.66319225 0.00057958
0.66076231 0.91298647 0.00078250
0.16080374 0.66309411 0.00057971
0.66101798 0.16272396 0.00092172
0.41113770 0.41281079 0.00071493
0.41104544 0.16280983 0.00088638
0.16095246 0.41284739 0.00058004
0.74437599 0.74584969 0.07977752
0.74470475 0.49551726 0.07979185
0.49444330 0.74618018 0.07966872
0.99442002 0.49578311 0.07942870
0.49458084 0.99574693 0.07997409
0.24478380 0.24591911 0.07984095
0.24462300 0.99627635 0.07967374
0.99505012 0.24550189 0.07992073
0.49463998 0.49577128 0.07959320
0.24431795 0.74586212 0.07964611
0.24454545 0.49561882 0.07941667
0.99456246 0.74562242 0.07975700
0.74496819 0.24529251 0.07991202
0.74439904 0.99573454 0.08008652
0.49460623 0.24566848 0.07992503
0.99490965 0.99514109 0.08037022
0.32840555 0.32834026 0.15742775
0.07784328 0.57829032 0.15673699
0.07789630 0.32829098 0.15741514
0.82792309 0.57809206 0.15726483
0.57811272 0.07872986 0.15788349
0.57798253 0.82869004 0.15768635
0.32785475 0.07900332 0.15771627
0.82773112 0.82921676 0.15754198
0.57865821 0.57836939 0.15717920
0.57923788 0.32814767 0.15732550
0.32813834 0.57864374 0.15683274
0.82884700 0.32759614 0.15762342
0.32728885 0.83016646 0.15706226
0.07796970 0.07859406 0.15788048
0.07836112 0.82805994 0.15803719
0.82842370 0.07830394 0.15802188
0.41270058 0.41005324 0.23554937
0.41166071 0.16070159 0.23700215
0.16022822 0.41026264 0.23547843
0.66182993 0.16113056 0.23714026
0.16143662 0.66109037 0.23581625
0.91095257 0.91168964 0.23724577
0.90941813 0.66225722 0.23549451
0.66113441 0.91177587 0.23704683
0.16121733 0.16088847 0.23700385
0.91082861 0.41130906 0.23673957
0.91144115 0.16122760 0.23727183
0.66242304 0.41109042 0.23668292
0.41133486 0.91207937 0.23684549
0.41194457 0.66327449 0.23512683
0.16150230 0.91205703 0.23701039
0.66145050 0.66183554 0.23676993
0.56389526 0.37854852 0.33164177
0.45825256 0.56270538 0.30133916
0.24673492 0.50680793 0.32972872
0.10374787 0.64380691 0.32909167
0.42573769 0.53199765 0.32941998
0.15092236 0.54828767 0.31735285
0.60704786 0.34344783 0.36642683
0.33104173 0.47493222 0.39420118
0.46809545 0.46762456 0.39364691
position of ions in cartesian coordinates (Angst):
11.00160178 6.36621292 0.02013884
9.61846354 8.76678720 0.01576616
8.23232897 6.36704758 0.02035790
6.84433212 8.76717923 0.02690805
12.38654845 3.96468184 0.02120274
11.00361384 1.56244015 0.03064042
9.61778415 3.96464957 0.02322392
2.68862681 1.56521249 0.02082128
15.15968503 8.76654419 0.03141234
13.77161358 6.36766448 0.01683820
12.38689895 8.76607275 0.02273351
5.45864325 6.36672218 0.01684197
8.23069151 1.56240001 0.02677819
6.84663772 3.96361779 0.02077044
5.45974724 1.56322450 0.02575148
4.07306214 3.96396921 0.01685156
12.38740114 7.16130289 2.31772939
11.00334099 4.75772697 2.31814571
9.61825472 7.16447610 2.31456849
13.77338267 4.76027954 2.30759533
11.00324019 9.56070031 2.32344023
4.07713331 2.36120127 2.31957219
8.23491770 9.56578356 2.31471433
12.39294732 2.35719531 2.32188999
8.23230631 4.76016595 2.31237445
6.84337710 7.16142223 2.31391162
5.45868838 4.75870210 2.30724583
15.15993338 7.15912075 2.31713324
9.61915356 2.35518494 2.32163694
13.77288063 9.56058135 2.32670659
6.84549998 2.35879483 2.32201492
16.54697668 9.55488332 2.33494876
5.46113665 3.15257093 4.57365588
4.06876352 5.55247551 4.55358764
2.68349274 3.15209777 4.57328953
12.38372351 5.55057191 4.56892266
6.84591226 0.75592761 4.58689623
11.00183493 7.95669752 4.58116884
4.07284335 0.75855325 4.58203808
13.77369215 7.96175484 4.57697454
9.62168635 5.55323470 4.56643490
8.24102172 3.15072177 4.57068527
6.84571872 5.55586889 4.55636941
11.00535543 3.14542624 4.57934057
8.23060390 7.97087342 4.56303752
1.30012435 0.75462372 4.58680878
5.45908994 7.95064759 4.59136158
9.61872372 0.75183812 4.59091679
6.84867887 3.93714108 6.84327739
5.45488176 1.54298215 6.88548415
4.05070414 3.93915164 6.84121641
8.23086059 1.54710092 6.88949658
5.45455230 6.34748320 6.85103089
15.15354416 8.75362119 6.89256190
13.75381606 6.35868675 6.84168357
12.38431349 8.75444913 6.88678221
2.67927728 1.54477649 6.88553354
12.37833556 3.94919888 6.87785557
10.99881288 1.54803266 6.89331900
9.62307609 3.94709960 6.87620975
9.61649356 8.75736320 6.88093280
8.24401617 6.36845411 6.83100158
6.84650139 8.75714870 6.88572354
11.00228645 6.35463798 6.87873760
8.35031419 3.63464736 9.63499340
8.19992843 5.40283614 8.75462948
5.54498907 4.86613475 9.57941468
4.71915298 6.18153543 9.56090684
7.66921262 5.10799476 9.57044504
4.71266573 5.26440398 9.21986580
8.63416382 3.29762681 10.64558330
6.30298878 4.56007896 11.45249516
7.78197988 4.48991420 11.43639228
--------------------------------------------------------------------------------------------------------
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 4619 (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) : 0.4220624E+04 (-0.2537940E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14370.490488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005091 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740579
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -404126.48985567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20554749
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00229920
eigenvalues EBANDS = 2479.65750070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.62375328 eV
energy without entropy = 4220.62605248 energy(sigma->0) = 4220.62451968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4323516E+04 (-0.3920498E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14370.490488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005091 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740579
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -404126.48985567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20554749
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00194715
eigenvalues EBANDS = -1843.86240973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.89191080 eV
energy without entropy = -102.89385795 energy(sigma->0) = -102.89255985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3229613E+03 (-0.3019699E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14370.490488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005091 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740579
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -404126.48985567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20554749
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00905290
eigenvalues EBANDS = -2166.83077380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.85316912 eV
energy without entropy = -425.86222202 energy(sigma->0) = -425.85618675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8684288E+01 (-0.8570352E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14370.490488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005091 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740579
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -404126.48985567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20554749
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01045628
eigenvalues EBANDS = -2175.51646544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.53745738 eV
energy without entropy = -434.54791366 energy(sigma->0) = -434.54094281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.2966725E+00 (-0.2958741E+00)
number of electron 674.0000009 magnetization 69.8654869
augmentation part 188.2488330 magnetization 53.6687513
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14370.490488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97107E+01 rms(broyden)= 0.97103E+01
rms(prec ) = 0.97895E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740579
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -404126.48985567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.20554749
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01046178
eigenvalues EBANDS = -2175.81314344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83412988 eV
energy without entropy = -434.84459166 energy(sigma->0) = -434.83761714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9695
total energy-change (2. order) : 0.4636879E+02 (-0.1092606E+02)
number of electron 674.0000010 magnetization 67.6508352
augmentation part 199.8630446 magnetization 50.3681832
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.862937 electrons x Angstroem
Tr[quadrupol] -14357.772283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021785 eV
added-field ion interaction 9.907035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76107E+01 rms(broyden)= 0.76098E+01
rms(prec ) = 0.82958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7806
0.7806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.53756459
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403288.63506336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90336212
PAW double counting = 51835.95776640 -50127.77608703
entropy T*S EENTRO = -0.00170263
eigenvalues EBANDS = -2892.19471046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.46533990 eV
energy without entropy = -388.46363727 energy(sigma->0) = -388.46477236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11239
total energy-change (2. order) :-0.4020041E+03 (-0.3904112E+02)
number of electron 674.0000008 magnetization 66.3511438
augmentation part 182.0097550 magnetization 46.2468185
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.555910 electrons x Angstroem
Tr[quadrupol] -14374.890639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.257372 eV
added-field ion interaction -133.946620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14921E+02 rms(broyden)= 0.14921E+02
rms(prec ) = 0.20213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5235
0.9169 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1218.44832193
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -404071.05010918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.62930640
PAW double counting = 54918.28854929 -53235.77295371
entropy T*S EENTRO = -0.00932695
eigenvalues EBANDS = -2330.74676484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -790.46944660 eV
energy without entropy = -790.46011964 energy(sigma->0) = -790.46633761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9985
total energy-change (2. order) : 0.3081302E+03 (-0.9943331E+01)
number of electron 674.0000010 magnetization 62.9968789
augmentation part 195.0131199 magnetization 52.6784305
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.100129 electrons x Angstroem
Tr[quadrupol] -14375.660943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035407 eV
added-field ion interaction 29.041921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85279E+01 rms(broyden)= 0.85275E+01
rms(prec ) = 0.96036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5914
1.2982 0.3322 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.65882918
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403930.59535789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.52151997
PAW double counting = 56567.39292868 -54906.37438664
entropy T*S EENTRO = 0.01136657
eigenvalues EBANDS = -2304.69770324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -482.33927290 eV
energy without entropy = -482.35063947 energy(sigma->0) = -482.34306175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) : 0.6255420E+02 (-0.7239762E+01)
number of electron 674.0000010 magnetization 59.8387675
augmentation part 200.2141100 magnetization 51.2581849
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.706484 electrons x Angstroem
Tr[quadrupol] -14353.377265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014602 eV
added-field ion interaction -14.434485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60436E+01 rms(broyden)= 0.60434E+01
rms(prec ) = 0.82412E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
1.7523 0.6427 0.3248 0.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.20322773
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403205.84789942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.97767226
PAW double counting = 59637.25143958 -58011.46735448
entropy T*S EENTRO = 0.00243326
eigenvalues EBANDS = -2894.64812003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.78507064 eV
energy without entropy = -419.78750390 energy(sigma->0) = -419.78588173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.5455662E+02 (-0.2951610E+01)
number of electron 674.0000010 magnetization 57.6792053
augmentation part 200.1424628 magnetization 41.7176109
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.047812 electrons x Angstroem
Tr[quadrupol] -14377.721910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032119 eV
added-field ion interaction -27.660833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22401E+01 rms(broyden)= 0.22398E+01
rms(prec ) = 0.24042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
1.9990 0.5869 0.5869 0.3156 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.95936251
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403804.65474287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.89743591
PAW double counting = 60602.40203324 -58976.12577686
entropy T*S EENTRO = -0.02795515
eigenvalues EBANDS = -2234.42233302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.22844577 eV
energy without entropy = -365.20049062 energy(sigma->0) = -365.21912738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) :-0.4229885E+01 (-0.1259357E+01)
number of electron 674.0000010 magnetization 56.4306188
augmentation part 201.4789116 magnetization 41.2001813
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.172007 electrons x Angstroem
Tr[quadrupol] -14371.707237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000866 eV
added-field ion interaction 5.567157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19310E+01 rms(broyden)= 0.19304E+01
rms(prec ) = 0.20884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
2.0855 0.5762 0.5762 0.5441 0.3129 0.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.21860610
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403646.08301724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.89321846
PAW double counting = 61308.39407439 -59689.99868388
entropy T*S EENTRO = -0.01189307
eigenvalues EBANDS = -2418.61416568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.45833046 eV
energy without entropy = -369.44643739 energy(sigma->0) = -369.45436611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) :-0.1203550E+01 (-0.3594647E+00)
number of electron 674.0000010 magnetization 54.8020838
augmentation part 201.2237683 magnetization 37.9698330
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.486365 electrons x Angstroem
Tr[quadrupol] -14371.747743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006920 eV
added-field ion interaction 15.741633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15603E+01 rms(broyden)= 0.15602E+01
rms(prec ) = 0.18098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6944
2.1089 0.7073 0.7073 0.6229 0.1163 0.3252 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.38702711
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403660.20115412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.33376654
PAW double counting = 61440.56665037 -59822.12655969
entropy T*S EENTRO = 0.00188469
eigenvalues EBANDS = -2415.36702578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.66188042 eV
energy without entropy = -370.66376511 energy(sigma->0) = -370.66250865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) :-0.2363553E+01 (-0.2211099E+00)
number of electron 674.0000010 magnetization 53.2663262
augmentation part 200.9194322 magnetization 37.3760604
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.419187 electrons x Angstroem
Tr[quadrupol] -14369.477442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005141 eV
added-field ion interaction 12.316667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12634E+01 rms(broyden)= 0.12633E+01
rms(prec ) = 0.13337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
1.9876 0.8878 0.8878 0.5550 0.5550 0.1163 0.3037 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.96384088
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403639.49589934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.54653339
PAW double counting = 61478.55298886 -59859.24856479
entropy T*S EENTRO = -0.00264434
eigenvalues EBANDS = -2434.08521869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.02543357 eV
energy without entropy = -373.02278923 energy(sigma->0) = -373.02455212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) :-0.5638123E+01 (-0.2091293E+00)
number of electron 674.0000010 magnetization 51.5872062
augmentation part 200.6969323 magnetization 35.6220396
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.282952 electrons x Angstroem
Tr[quadrupol] -14368.933166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002342 eV
added-field ion interaction 16.755981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12844E+01 rms(broyden)= 0.12844E+01
rms(prec ) = 0.13861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6680
1.8331 1.0596 1.0596 0.5791 0.5791 0.1163 0.3067 0.2392 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.40595374
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403629.15747820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.72983154
PAW double counting = 61351.28884423 -59729.89897113
entropy T*S EENTRO = -0.00203612
eigenvalues EBANDS = -2452.77323062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.66355609 eV
energy without entropy = -378.66151997 energy(sigma->0) = -378.66287738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.2974414E+01 (-0.1352953E+00)
number of electron 674.0000010 magnetization 48.8996567
augmentation part 200.4818161 magnetization 33.4231694
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.340703 electrons x Angstroem
Tr[quadrupol] -14369.244074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003396 eV
added-field ion interaction 11.027164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93654E+00 rms(broyden)= 0.93652E+00
rms(prec ) = 0.97108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
1.7134 1.7134 0.9703 0.5947 0.5947 0.6079 0.1163 0.3081 0.3081 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.67608318
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403649.91525453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79545252
PAW double counting = 61216.89945553 -59593.58171521
entropy T*S EENTRO = -0.00419655
eigenvalues EBANDS = -2429.25132539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.63796998 eV
energy without entropy = -381.63377343 energy(sigma->0) = -381.63657113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10849
total energy-change (2. order) :-0.5614492E+01 (-0.1338500E+00)
number of electron 674.0000010 magnetization 47.1600975
augmentation part 200.3845247 magnetization 32.2284750
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.515031 electrons x Angstroem
Tr[quadrupol] -14368.742605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007760 eV
added-field ion interaction 10.522817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82826E+00 rms(broyden)= 0.82823E+00
rms(prec ) = 0.86839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7070
1.8356 1.8356 0.8005 0.8005 0.5974 0.5974 0.1163 0.3891 0.3257 0.2707
0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.16737205
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403652.26937987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.71521969
PAW double counting = 61258.56844906 -59635.90526039
entropy T*S EENTRO = -0.00614655
eigenvalues EBANDS = -2427.26624673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.25246227 eV
energy without entropy = -387.24631571 energy(sigma->0) = -387.25041341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) :-0.2724397E+01 (-0.5529582E-01)
number of electron 674.0000010 magnetization 43.9624189
augmentation part 200.3810853 magnetization 29.2931610
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.510808 electrons x Angstroem
Tr[quadrupol] -14368.780060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007633 eV
added-field ion interaction 22.628960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61476E+00 rms(broyden)= 0.61475E+00
rms(prec ) = 0.62820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
1.9889 1.9889 0.9248 0.9248 0.6095 0.6095 0.6203 0.1163 0.3044 0.2920
0.2723 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.27364090
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403643.46431691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.52708849
PAW double counting = 61282.55582155 -59660.49245940
entropy T*S EENTRO = -0.00869677
eigenvalues EBANDS = -2448.11146741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.97685907 eV
energy without entropy = -389.96816230 energy(sigma->0) = -389.97396015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11372
total energy-change (2. order) :-0.4622271E+01 (-0.1222247E+00)
number of electron 674.0000010 magnetization 41.3292667
augmentation part 200.3817974 magnetization 27.8853208
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.468620 electrons x Angstroem
Tr[quadrupol] -14368.985549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006424 eV
added-field ion interaction 26.352716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62519E+00 rms(broyden)= 0.62519E+00
rms(prec ) = 0.66606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7733
2.2093 2.2093 1.0734 1.0734 0.5811 0.5811 0.6001 0.5398 0.1163 0.3094
0.3094 0.2442 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.99860630
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403643.70862231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.42641823
PAW double counting = 61221.54337241 -59599.42055393
entropy T*S EENTRO = -0.01929530
eigenvalues EBANDS = -2453.16258550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.59912965 eV
energy without entropy = -394.57983434 energy(sigma->0) = -394.59269788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11393
total energy-change (2. order) :-0.2674303E+01 (-0.7755145E-01)
number of electron 674.0000010 magnetization 37.0827695
augmentation part 200.3306539 magnetization 24.7043707
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.429380 electrons x Angstroem
Tr[quadrupol] -14369.621741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005394 eV
added-field ion interaction 24.146085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62335E+00 rms(broyden)= 0.62334E+00
rms(prec ) = 0.65658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8296
2.7377 2.4874 1.2756 1.2756 0.5898 0.5898 0.6195 0.6195 0.1163 0.3135
0.3135 0.2529 0.2044 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.79300633
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403659.33928881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.81405769
PAW double counting = 61148.85915979 -59526.17397267
entropy T*S EENTRO = -0.01879712
eigenvalues EBANDS = -2436.95112804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.27343236 eV
energy without entropy = -397.25463524 energy(sigma->0) = -397.26716665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12244
total energy-change (2. order) :-0.4151823E+01 (-0.1453511E+00)
number of electron 674.0000010 magnetization 32.9740402
augmentation part 200.2391438 magnetization 22.0482636
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.353238 electrons x Angstroem
Tr[quadrupol] -14370.984788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003650 eV
added-field ion interaction 19.864236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50270E+00 rms(broyden)= 0.50269E+00
rms(prec ) = 0.51623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8754
3.7094 2.2896 1.4029 1.4029 0.5984 0.5984 0.5935 0.5935 0.5552 0.1163
0.3032 0.3032 0.2570 0.2052 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.51290008
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403689.75180893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.97124595
PAW double counting = 61040.08486274 -59416.45940188
entropy T*S EENTRO = -0.01568936
eigenvalues EBANDS = -2404.51089441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.42525535 eV
energy without entropy = -401.40956600 energy(sigma->0) = -401.42002557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12095
total energy-change (2. order) :-0.3982760E+01 (-0.1148193E+00)
number of electron 674.0000010 magnetization 26.6632728
augmentation part 200.0813448 magnetization 17.0798419
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.262112 electrons x Angstroem
Tr[quadrupol] -14372.288938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002010 eV
added-field ion interaction 13.957756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43930E+00 rms(broyden)= 0.43929E+00
rms(prec ) = 0.45179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9482
4.8287 2.2641 1.5385 1.5385 0.7333 0.7333 0.5909 0.5909 0.6063 0.1163
0.3645 0.3058 0.3058 0.2503 0.2061 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.60806109
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403716.54822726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.85590534
PAW double counting = 60979.02776154 -59354.93924920
entropy T*S EENTRO = -0.01232773
eigenvalues EBANDS = -2373.14346917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.40801492 eV
energy without entropy = -405.39568719 energy(sigma->0) = -405.40390568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13130
total energy-change (2. order) :-0.4507068E+01 (-0.2083722E+00)
number of electron 674.0000010 magnetization 23.0780826
augmentation part 199.9271255 magnetization 16.2905993
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.037225 electrons x Angstroem
Tr[quadrupol] -14374.244032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.538004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54004E+00 rms(broyden)= 0.54002E+00
rms(prec ) = 0.56780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
5.3321 2.3256 1.5731 1.5731 0.7625 0.7625 0.5882 0.5882 0.5958 0.1163
0.3880 0.3059 0.3059 0.2468 0.2087 0.1976 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.19027811
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403746.45207794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13107843
PAW double counting = 60909.54551291 -59285.35808072
entropy T*S EENTRO = -0.02733785
eigenvalues EBANDS = -2331.68798634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91508294 eV
energy without entropy = -409.88774509 energy(sigma->0) = -409.90597032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11630
total energy-change (2. order) :-0.1232009E+01 (-0.5234435E-01)
number of electron 674.0000010 magnetization 22.6425187
augmentation part 199.8935024 magnetization 17.4660401
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.128468 electrons x Angstroem
Tr[quadrupol] -14375.612959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction -4.924583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53750E+00 rms(broyden)= 0.53749E+00
rms(prec ) = 0.57289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8966
5.2970 2.3155 1.5701 1.5701 0.7638 0.7638 0.5885 0.5885 0.5976 0.1163
0.3950 0.3055 0.3055 0.2455 0.2245 0.2049 0.1981 0.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.72724932
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403764.54330935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15214493
PAW double counting = 60848.10845972 -59223.71062016
entropy T*S EENTRO = -0.02901775
eigenvalues EBANDS = -2307.59552918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.14709200 eV
energy without entropy = -411.11807425 energy(sigma->0) = -411.13741942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10632
total energy-change (2. order) : 0.1093915E+00 (-0.3180560E-02)
number of electron 674.0000010 magnetization 23.1927481
augmentation part 199.8887235 magnetization 18.2342301
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.149630 electrons x Angstroem
Tr[quadrupol] -14375.843246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000655 eV
added-field ion interaction -5.289329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52638E+00 rms(broyden)= 0.52638E+00
rms(prec ) = 0.55940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8814
5.2477 2.2985 1.5612 1.5612 0.5396 0.7758 0.7758 0.5882 0.5882 0.5945
0.4172 0.1163 0.3040 0.3040 0.2561 0.2561 0.2053 0.1989 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.36233055
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403767.23648777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28646010
PAW double counting = 60839.91666259 -59215.48898474
entropy T*S EENTRO = -0.02855529
eigenvalues EBANDS = -2304.59265642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.03770051 eV
energy without entropy = -411.00914522 energy(sigma->0) = -411.02818208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) : 0.2003059E+00 (-0.9380968E-03)
number of electron 674.0000010 magnetization 25.8954172
augmentation part 199.8999271 magnetization 20.6035804
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.131370 electrons x Angstroem
Tr[quadrupol] -14375.577745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000505 eV
added-field ion interaction -4.643862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51960E+00 rms(broyden)= 0.51960E+00
rms(prec ) = 0.55711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9276
5.3288 2.2487 1.7774 1.5441 1.5441 0.8166 0.8166 0.5865 0.5865 0.5753
0.4292 0.4292 0.1163 0.3102 0.3102 0.3080 0.2511 0.2060 0.1979 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.00794808
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403763.69246975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46461098
PAW double counting = 60848.77872527 -59224.38199089
entropy T*S EENTRO = -0.02949923
eigenvalues EBANDS = -2308.72824951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83739457 eV
energy without entropy = -410.80789534 energy(sigma->0) = -410.82756149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12909
total energy-change (2. order) : 0.5658533E+00 (-0.1264095E-01)
number of electron 674.0000010 magnetization 28.8522992
augmentation part 199.9389068 magnetization 21.8129161
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.069644 electrons x Angstroem
Tr[quadrupol] -14374.578981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -2.461896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47533E+00 rms(broyden)= 0.47532E+00
rms(prec ) = 0.52157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0300
6.0691 3.3683 2.1397 1.5750 1.5750 0.8885 0.8885 0.5830 0.5830 0.5988
0.5988 0.6018 0.1163 0.3509 0.3058 0.3058 0.2607 0.2521 0.2060 0.1978
0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19027648
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403751.84523717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.06125490
PAW double counting = 60887.11135732 -59262.77915036
entropy T*S EENTRO = -0.02554002
eigenvalues EBANDS = -2322.72803291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27154131 eV
energy without entropy = -410.24600128 energy(sigma->0) = -410.26302796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14670
total energy-change (2. order) :-0.2005278E+00 (-0.2152778E-01)
number of electron 674.0000010 magnetization 32.4949957
augmentation part 199.9267700 magnetization 23.7949114
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.050449 electrons x Angstroem
Tr[quadrupol] -14374.431237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction -1.632832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50224E+00 rms(broyden)= 0.50223E+00
rms(prec ) = 0.52116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
6.1380 5.3348 2.1536 1.5958 1.5958 0.9306 0.9306 0.5851 0.5851 0.6503
0.6503 0.5944 0.1163 0.3934 0.3021 0.3021 0.3060 0.2535 0.2391 0.2060
0.1979 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.01940789
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403755.69084934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22135020
PAW double counting = 60939.20686701 -59315.05029747
entropy T*S EENTRO = -0.00806465
eigenvalues EBANDS = -2319.91401324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47206912 eV
energy without entropy = -410.46400447 energy(sigma->0) = -410.46938090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13756
total energy-change (2. order) : 0.3619231E+00 (-0.1208186E-01)
number of electron 674.0000010 magnetization 31.6945973
augmentation part 199.9197755 magnetization 21.8928956
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.010079 electrons x Angstroem
Tr[quadrupol] -14373.793398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.296157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61932E+00 rms(broyden)= 0.61931E+00
rms(prec ) = 0.62910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
6.2927 4.8072 2.1384 1.6004 1.6004 0.9306 0.9306 0.5849 0.5849 0.6467
0.6467 0.5970 0.1163 0.3949 0.3078 0.3027 0.3027 0.2532 0.2404 0.2060
0.1979 0.1649 0.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35615485
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403749.87662595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.89253680
PAW double counting = 60976.80875655 -59352.71014916
entropy T*S EENTRO = -0.00781959
eigenvalues EBANDS = -2327.31652998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11014601 eV
energy without entropy = -410.10232643 energy(sigma->0) = -410.10753948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) :-0.3893360E+00 (-0.6610958E-03)
number of electron 674.0000010 magnetization 23.8654387
augmentation part 199.9175247 magnetization 14.2502533
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.026684 electrons x Angstroem
Tr[quadrupol] -14374.028520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.784036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59511E+00 rms(broyden)= 0.59511E+00
rms(prec ) = 0.60625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
8.9570 1.7659 1.7659 2.0961 1.7040 1.7040 0.9684 0.9684 0.5855 0.5855
0.6584 0.6584 0.5230 0.5110 0.1163 0.3347 0.3066 0.3066 0.2580 0.2511
0.2060 0.1978 0.2208 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86825817
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403752.64064228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.46272700
PAW double counting = 60970.01912128 -59345.91665900
entropy T*S EENTRO = -0.00863637
eigenvalues EBANDS = -2324.02718129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49948203 eV
energy without entropy = -410.49084565 energy(sigma->0) = -410.49660324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16276
total energy-change (2. order) :-0.1226737E+01 (-0.4731515E-01)
number of electron 674.0000010 magnetization 17.3616610
augmentation part 199.8892117 magnetization 10.3462519
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.250582 electrons x Angstroem
Tr[quadrupol] -14376.896115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001837 eV
added-field ion interaction -4.372112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50072E+00 rms(broyden)= 0.50071E+00
rms(prec ) = 0.51505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
11.8212 2.0227 2.0227 2.0905 1.8047 1.8047 1.0143 1.0143 0.6744 0.6744
0.5853 0.5853 0.5167 0.5167 0.1163 0.3960 0.3077 0.3077 0.3116 0.2536
0.2481 0.2060 0.1983 0.1983 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.27836598
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403783.54047255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97753946
PAW double counting = 60902.21493726 -59278.22439673
entropy T*S EENTRO = -0.02266165
eigenvalues EBANDS = -2289.15306141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.72621917 eV
energy without entropy = -411.70355752 energy(sigma->0) = -411.71866529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15780
total energy-change (2. order) :-0.9639007E+00 (-0.3001823E-01)
number of electron 674.0000010 magnetization 9.3750545
augmentation part 199.8488943 magnetization 5.4552705
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.393628 electrons x Angstroem
Tr[quadrupol] -14378.561575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004533 eV
added-field ion interaction -23.310005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55853E+00 rms(broyden)= 0.55851E+00
rms(prec ) = 0.56554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
15.1637 2.0754 2.0754 2.0244 1.9229 1.9229 1.0392 1.0392 0.6988 0.6988
0.5832 0.5832 0.5269 0.5269 0.5326 0.1163 0.3655 0.3047 0.3047 0.2907
0.2525 0.2452 0.2060 0.1650 0.1975 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.33777671
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403805.07260342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.84065692
PAW double counting = 60851.04482471 -59227.24659317
entropy T*S EENTRO = -0.02655505
eigenvalues EBANDS = -2248.31115703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69011987 eV
energy without entropy = -412.66356481 energy(sigma->0) = -412.68126818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15524
total energy-change (2. order) :-0.6115277E+00 (-0.2537151E-01)
number of electron 674.0000010 magnetization 6.0650158
augmentation part 199.8634559 magnetization 4.8169488
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.513269 electrons x Angstroem
Tr[quadrupol] -14379.926153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007707 eV
added-field ion interaction -38.051938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43690E+00 rms(broyden)= 0.43688E+00
rms(prec ) = 0.44520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
16.1752 2.0557 2.0557 2.0157 1.9324 1.9324 1.0409 1.0409 0.7098 0.7098
0.5823 0.5823 0.5288 0.5288 0.5296 0.3749 0.1163 0.3026 0.3026 0.2926
0.2527 0.2456 0.2059 0.1976 0.2021 0.1653 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.59266969
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403812.59377092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00739289
PAW double counting = 60818.38456262 -59195.10039540
entropy T*S EENTRO = 0.01539458
eigenvalues EBANDS = -2225.35103148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30164755 eV
energy without entropy = -413.31704212 energy(sigma->0) = -413.30677907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12684
total energy-change (2. order) :-0.6670462E+00 (-0.4015266E-02)
number of electron 674.0000010 magnetization 5.9742589
augmentation part 199.9078862 magnetization 5.0047915
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.549446 electrons x Angstroem
Tr[quadrupol] -14380.256813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008832 eV
added-field ion interaction -44.012623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28612E+00 rms(broyden)= 0.28612E+00
rms(prec ) = 0.29425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
16.1919 2.0561 2.0561 2.0147 1.9339 1.9339 1.0414 1.0414 0.7102 0.7102
0.5824 0.5824 0.5234 0.5234 0.5260 0.3740 0.1163 0.3031 0.3031 0.2921
0.2526 0.2452 0.2060 0.1976 0.1968 0.1650 0.1385 0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.63086008
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403810.47421896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.24276964
PAW double counting = 60804.61098293 -59181.53162252
entropy T*S EENTRO = 0.01395234
eigenvalues EBANDS = -2221.20494767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96869370 eV
energy without entropy = -413.98264604 energy(sigma->0) = -413.97334448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10351
total energy-change (2. order) :-0.7452404E-01 (-0.2229021E-03)
number of electron 674.0000010 magnetization 6.4472342
augmentation part 199.9125254 magnetization 5.4977929
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.543224 electrons x Angstroem
Tr[quadrupol] -14380.119869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008633 eV
added-field ion interaction -45.134970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27251E+00 rms(broyden)= 0.27251E+00
rms(prec ) = 0.28006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
16.3758 2.1451 2.1451 1.9871 1.9871 1.9393 1.0381 1.0381 0.6695 0.6695
0.7117 0.7117 0.5835 0.5835 0.5451 0.5451 0.5206 0.1163 0.3640 0.3050
0.3050 0.2965 0.2522 0.2494 0.2333 0.2060 0.1651 0.1976 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.50871193
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403808.02304466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15760739
PAW double counting = 60806.30641018 -59183.25803896
entropy T*S EENTRO = 0.01337634
eigenvalues EBANDS = -2222.49177042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04321774 eV
energy without entropy = -414.05659408 energy(sigma->0) = -414.04767652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11754
total energy-change (2. order) :-0.1442219E+00 (-0.8455052E-03)
number of electron 674.0000010 magnetization 5.6662526
augmentation part 199.9358806 magnetization 4.6991983
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.523337 electrons x Angstroem
Tr[quadrupol] -14379.657586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008012 eV
added-field ion interaction -43.482655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26820E+00 rms(broyden)= 0.26820E+00
rms(prec ) = 0.27721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
18.5533 2.1092 2.1092 2.2087 2.2087 1.5871 1.1251 1.1251 1.0018 1.0018
0.7008 0.7008 0.5832 0.5832 0.5814 0.5814 0.5615 0.1163 0.3771 0.3206
0.3063 0.3063 0.2827 0.2523 0.2446 0.2060 0.1976 0.1947 0.1651 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.16164778
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403794.81346751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96802218
PAW double counting = 60825.79819784 -59202.96007436
entropy T*S EENTRO = 0.01468823
eigenvalues EBANDS = -2237.09998427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18743964 eV
energy without entropy = -414.20212787 energy(sigma->0) = -414.19233572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14024
total energy-change (2. order) :-0.2857034E+00 (-0.2708159E-02)
number of electron 674.0000010 magnetization 3.9210942
augmentation part 200.0163916 magnetization 3.0729316
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.491703 electrons x Angstroem
Tr[quadrupol] -14378.920484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007073 eV
added-field ion interaction -40.854265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20453E+00 rms(broyden)= 0.20452E+00
rms(prec ) = 0.21615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
20.8140 2.3411 2.3411 1.8103 1.8103 1.4805 1.4805 1.4627 1.0169 1.0169
0.6846 0.6846 0.5835 0.5835 0.5958 0.5958 0.5594 0.4844 0.1163 0.3496
0.3065 0.3065 0.3063 0.2784 0.2527 0.2438 0.2060 0.1976 0.1949 0.1651
0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.79097637
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403763.03329223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47075161
PAW double counting = 60863.51244013 -59241.33013424
entropy T*S EENTRO = 0.01190709
eigenvalues EBANDS = -2270.63932221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47314302 eV
energy without entropy = -414.48505011 energy(sigma->0) = -414.47711205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13169
total energy-change (2. order) :-0.1567800E+00 (-0.1724228E-02)
number of electron 674.0000010 magnetization 2.9968285
augmentation part 200.0670915 magnetization 2.4010757
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.477918 electrons x Angstroem
Tr[quadrupol] -14378.845106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006682 eV
added-field ion interaction -38.282969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13338E+00 rms(broyden)= 0.13338E+00
rms(prec ) = 0.13881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
21.7796 2.5386 2.5386 1.6830 1.6830 1.7215 1.7215 1.4608 1.0338 1.0338
0.6741 0.6741 0.5858 0.5858 0.6286 0.6286 0.5848 0.5848 0.1163 0.3700
0.3480 0.3073 0.3073 0.2957 0.2621 0.2525 0.2437 0.2060 0.1976 0.1951
0.1651 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.36266328
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403746.31587491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16360523
PAW double counting = 60858.48585363 -59236.50826183
entropy T*S EENTRO = 0.00466018
eigenvalues EBANDS = -2289.56609910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62992305 eV
energy without entropy = -414.63458324 energy(sigma->0) = -414.63147645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12413
total energy-change (2. order) :-0.1820448E+00 (-0.1101407E-02)
number of electron 674.0000010 magnetization 2.7078810
augmentation part 200.1016762 magnetization 2.3029671
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.420611 electrons x Angstroem
Tr[quadrupol] -14378.224640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005176 eV
added-field ion interaction -32.437565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10605E+00 rms(broyden)= 0.10604E+00
rms(prec ) = 0.11454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
21.9145 2.7276 2.7276 1.6736 1.6736 1.7344 1.7344 1.4862 1.0258 1.0258
0.6711 0.6711 0.5856 0.5856 0.6508 0.6508 0.5857 0.5857 0.1163 0.4024
0.3703 0.3177 0.3062 0.3062 0.2813 0.2624 0.2528 0.2434 0.2060 0.1976
0.1949 0.1651 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.20957376
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403719.76497050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85041800
PAW double counting = 60857.61444933 -59235.75210774
entropy T*S EENTRO = 0.00146254
eigenvalues EBANDS = -2321.71432371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81196784 eV
energy without entropy = -414.81343038 energy(sigma->0) = -414.81245536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) :-0.6896352E-01 (-0.5883353E-03)
number of electron 674.0000010 magnetization 2.1948560
augmentation part 200.1143960 magnetization 1.8518641
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.382565 electrons x Angstroem
Tr[quadrupol] -14377.726473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004282 eV
added-field ion interaction -27.220600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89763E-01 rms(broyden)= 0.89761E-01
rms(prec ) = 0.95498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4111
22.2141 2.9806 2.9806 1.6862 1.6862 1.7228 1.7228 1.5984 0.9855 0.9855
0.7137 0.7137 0.7197 0.7197 0.5844 0.5844 0.6021 0.6021 0.5405 0.1163
0.3779 0.3429 0.3072 0.3072 0.2934 0.2676 0.2525 0.2438 0.2060 0.1651
0.1976 0.1947 0.1898 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.42743286
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403700.82854665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70721558
PAW double counting = 60863.57243460 -59241.79217824
entropy T*S EENTRO = 0.00023554
eigenvalues EBANDS = -2345.71105551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88093136 eV
energy without entropy = -414.88116690 energy(sigma->0) = -414.88100988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12501
total energy-change (2. order) :-0.1135493E+00 (-0.1116502E-02)
number of electron 674.0000010 magnetization 1.1538689
augmentation part 200.1301329 magnetization 0.9162464
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.321526 electrons x Angstroem
Tr[quadrupol] -14376.802029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003024 eV
added-field ion interaction -20.958838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70521E-01 rms(broyden)= 0.70517E-01
rms(prec ) = 0.73432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
22.9109 3.0758 3.0758 2.0306 1.7084 1.7084 1.6848 1.6848 0.9379 0.9379
0.8442 0.8442 0.7314 0.7314 0.5843 0.5843 0.6183 0.6183 0.5734 0.4224
0.1163 0.3610 0.3288 0.3071 0.3071 0.2939 0.2626 0.2522 0.2438 0.2060
0.1976 0.1950 0.1651 0.1739 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.69045201
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403670.74138225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48772369
PAW double counting = 60870.03989732 -59248.32985707
entropy T*S EENTRO = -0.00110676
eigenvalues EBANDS = -2381.88373806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99448067 eV
energy without entropy = -414.99337391 energy(sigma->0) = -414.99411175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12536
total energy-change (2. order) :-0.1193824E+00 (-0.1425632E-02)
number of electron 674.0000010 magnetization 0.4407892
augmentation part 200.1428739 magnetization 0.3996311
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.261180 electrons x Angstroem
Tr[quadrupol] -14375.768007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001996 eV
added-field ion interaction -15.466676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47554E-01 rms(broyden)= 0.47550E-01
rms(prec ) = 0.49764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
23.3245 3.1528 3.1528 2.5840 1.7196 1.7196 1.6051 1.6051 0.9645 0.9645
0.9230 0.9230 0.7090 0.7090 0.5844 0.5844 0.6330 0.6330 0.6327 0.5516
0.1163 0.3878 0.3483 0.3080 0.3080 0.3044 0.2894 0.2615 0.2524 0.2438
0.2060 0.1976 0.1950 0.1651 0.1736 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.18364267
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403638.35064243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26184869
PAW double counting = 60861.19738310 -59239.39244764
entropy T*S EENTRO = -0.00180954
eigenvalues EBANDS = -2419.75536836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11386305 eV
energy without entropy = -415.11205351 energy(sigma->0) = -415.11325987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11857
total energy-change (2. order) :-0.1107949E+00 (-0.9618893E-03)
number of electron 674.0000010 magnetization 0.1326172
augmentation part 200.1538194 magnetization 0.2191180
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.220693 electrons x Angstroem
Tr[quadrupol] -14374.957463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001425 eV
added-field ion interaction -12.410641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47762E-01 rms(broyden)= 0.47760E-01
rms(prec ) = 0.53238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
23.3711 3.3833 3.3833 2.8449 1.7254 1.7254 1.5416 1.5416 1.4348 1.0348
1.0348 0.7004 0.7004 0.7483 0.7483 0.5846 0.5846 0.6085 0.6085 0.5607
0.4498 0.1163 0.3593 0.3369 0.3070 0.3070 0.2980 0.2731 0.2565 0.2521
0.2436 0.2060 0.1976 0.1950 0.1651 0.1736 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.24024916
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403615.91950375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08970712
PAW double counting = 60854.22842370 -59232.33519503
entropy T*S EENTRO = -0.00130404
eigenvalues EBANDS = -2445.27056561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22465799 eV
energy without entropy = -415.22335396 energy(sigma->0) = -415.22422331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12157
total energy-change (2. order) :-0.9968563E-01 (-0.1089558E-02)
number of electron 674.0000010 magnetization -0.0501529
augmentation part 200.1662315 magnetization 0.0747086
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.164441 electrons x Angstroem
Tr[quadrupol] -14373.801215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000791 eV
added-field ion interaction -8.756690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39780E-01 rms(broyden)= 0.39778E-01
rms(prec ) = 0.42348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
23.4905 5.4262 2.6511 2.6511 1.9905 1.7272 1.7272 1.6002 1.6002 1.0167
1.0167 0.8366 0.8366 0.7095 0.7095 0.5845 0.5845 0.6124 0.6124 0.5734
0.5734 0.1163 0.3852 0.3618 0.3252 0.3068 0.3068 0.2929 0.2668 0.2525
0.2437 0.2474 0.2060 0.1976 0.1950 0.1651 0.1736 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.89483389
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403588.53969263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.92597520
PAW double counting = 60862.20893456 -59240.34635331
entropy T*S EENTRO = -0.00113880
eigenvalues EBANDS = -2476.21043299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32434362 eV
energy without entropy = -415.32320482 energy(sigma->0) = -415.32396402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12440
total energy-change (2. order) :-0.9133715E-01 (-0.1221253E-02)
number of electron 674.0000010 magnetization -0.2243712
augmentation part 200.1726241 magnetization -0.1049361
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.110131 electrons x Angstroem
Tr[quadrupol] -14372.600378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000355 eV
added-field ion interaction -5.207417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39511E-01 rms(broyden)= 0.39509E-01
rms(prec ) = 0.41892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
23.8020 6.8925 2.7688 2.7688 2.0743 1.7241 1.7241 1.6322 1.6322 0.9946
0.9946 0.9274 0.9274 0.7056 0.7056 0.5846 0.5846 0.6192 0.6192 0.6109
0.6109 0.4476 0.1163 0.3758 0.3428 0.3246 0.3070 0.3070 0.2934 0.2642
0.2524 0.2441 0.2454 0.2060 0.1976 0.1950 0.1651 0.1736 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.44454289
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403562.07335631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78419596
PAW double counting = 60876.00467520 -59254.22175794
entropy T*S EENTRO = -0.00141816
eigenvalues EBANDS = -2506.09609288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41568077 eV
energy without entropy = -415.41426262 energy(sigma->0) = -415.41520805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) :-0.6738998E-01 (-0.6168458E-03)
number of electron 674.0000010 magnetization -0.1353191
augmentation part 200.1696564 magnetization -0.0282532
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.103189 electrons x Angstroem
Tr[quadrupol] -14372.122947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction -4.263435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30912E-01 rms(broyden)= 0.30912E-01
rms(prec ) = 0.32684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5144
23.6914 7.9431 2.9790 2.9790 2.0172 1.7252 1.7252 1.5882 1.5882 1.1790
1.0321 1.0321 0.7021 0.7021 0.7525 0.7525 0.5846 0.5846 0.6138 0.6138
0.6251 0.5410 0.4602 0.1163 0.3757 0.3459 0.3070 0.3070 0.3105 0.2918
0.2651 0.2525 0.2436 0.2447 0.2060 0.1976 0.1950 0.1651 0.1736 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.38856811
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403553.15964504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.71388956
PAW double counting = 60875.19541743 -59253.38232434
entropy T*S EENTRO = -0.00132179
eigenvalues EBANDS = -2515.98118516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48307076 eV
energy without entropy = -415.48174897 energy(sigma->0) = -415.48263016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10957
total energy-change (2. order) :-0.3601962E-01 (-0.1994142E-03)
number of electron 674.0000010 magnetization -0.0070819
augmentation part 200.1680811 magnetization 0.0644285
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.109107 electrons x Angstroem
Tr[quadrupol] -14371.976001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction -4.182423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23194E-01 rms(broyden)= 0.23194E-01
rms(prec ) = 0.25272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5146
23.4487 8.7944 3.0567 3.0567 1.7268 1.7268 1.8700 1.6135 1.5124 1.5124
1.0179 1.0179 0.9665 0.7047 0.7047 0.5846 0.5846 0.6870 0.6870 0.6165
0.6165 0.5923 0.4996 0.1163 0.3804 0.3489 0.3392 0.3064 0.3064 0.3032
0.2911 0.2644 0.2524 0.2437 0.2445 0.2060 0.1976 0.1950 0.1651 0.1736
0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.46954350
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403551.58503965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.68398163
PAW double counting = 60873.91381554 -59252.08575310
entropy T*S EENTRO = -0.00139030
eigenvalues EBANDS = -2517.65777846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51909037 eV
energy without entropy = -415.51770007 energy(sigma->0) = -415.51862694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10925
total energy-change (2. order) :-0.3061688E-01 (-0.1203479E-03)
number of electron 674.0000010 magnetization 0.0316324
augmentation part 200.1660994 magnetization 0.0667155
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.116246 electrons x Angstroem
Tr[quadrupol] -14371.868184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction -4.109236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15939E-01 rms(broyden)= 0.15939E-01
rms(prec ) = 0.17287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5323
23.3000 9.6868 3.1660 3.1660 2.0615 2.0615 1.7277 1.7277 1.5077 1.5077
1.0769 1.0117 1.0117 0.7056 0.7056 0.7513 0.7513 0.5846 0.5846 0.6095
0.6095 0.6154 0.5385 0.4367 0.1163 0.3788 0.3483 0.3070 0.3070 0.3155
0.2927 0.2757 0.2640 0.2525 0.2445 0.2436 0.2060 0.1976 0.1950 0.1651
0.1736 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.54268326
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403550.95108277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.66048450
PAW double counting = 60874.55280081 -59252.73176240
entropy T*S EENTRO = -0.00155860
eigenvalues EBANDS = -2518.36480253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54970726 eV
energy without entropy = -415.54814865 energy(sigma->0) = -415.54918772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11023
total energy-change (2. order) :-0.4237845E-01 (-0.7659435E-04)
number of electron 674.0000010 magnetization 0.0026137
augmentation part 200.1614396 magnetization 0.0199631
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.127031 electrons x Angstroem
Tr[quadrupol] -14371.848225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction -4.111482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12425E-01 rms(broyden)= 0.12425E-01
rms(prec ) = 0.13950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
23.2988 10.2693 3.2836 3.2836 2.1771 2.1771 1.7279 1.7279 1.5278 1.5278
1.1206 1.0208 1.0208 0.8000 0.8000 0.7053 0.7053 0.5846 0.5846 0.6097
0.6097 0.6021 0.5695 0.1163 0.4308 0.4091 0.3730 0.3445 0.3071 0.3071
0.3105 0.2926 0.2687 0.2604 0.2524 0.2436 0.2444 0.2060 0.1976 0.1950
0.1651 0.1736 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.54036105
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403552.05029341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.63270208
PAW double counting = 60874.29851383 -59252.47114610
entropy T*S EENTRO = -0.00158149
eigenvalues EBANDS = -2517.28417213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59208571 eV
energy without entropy = -415.59050422 energy(sigma->0) = -415.59155854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10892
total energy-change (2. order) :-0.3789174E-01 (-0.4429273E-04)
number of electron 674.0000010 magnetization -0.0223112
augmentation part 200.1575330 magnetization -0.0059130
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.139187 electrons x Angstroem
Tr[quadrupol] -14371.903287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000567 eV
added-field ion interaction -4.089620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85377E-02 rms(broyden)= 0.85370E-02
rms(prec ) = 0.96980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
23.3176 10.8943 3.3964 3.3964 2.2048 2.2048 1.7280 1.7280 1.5096 1.5096
1.3525 1.0266 1.0266 0.8647 0.8647 0.7060 0.7060 0.5846 0.5846 0.6184
0.6184 0.6375 0.6375 0.4922 0.4922 0.1163 0.3790 0.3507 0.3232 0.3072
0.3072 0.3047 0.2914 0.2653 0.2528 0.2522 0.2436 0.2444 0.2060 0.1976
0.1950 0.1651 0.1736 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56212790
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403554.15346976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61006019
PAW double counting = 60872.76514737 -59250.92085749
entropy T*S EENTRO = -0.00156182
eigenvalues EBANDS = -2515.23495432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62997745 eV
energy without entropy = -415.62841563 energy(sigma->0) = -415.62945684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) :-0.2222518E-01 (-0.2253566E-04)
number of electron 674.0000010 magnetization -0.0319385
augmentation part 200.1557843 magnetization -0.0136357
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.150688 electrons x Angstroem
Tr[quadrupol] -14371.632607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000664 eV
added-field ion interaction -10.721858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74864E-02 rms(broyden)= 0.74859E-02
rms(prec ) = 0.87336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
23.2951 10.6876 2.9469 2.7235 1.6406 1.6406 1.9264 1.9264 1.5333 1.2189
1.2189 0.7130 0.7130 0.8788 0.7175 0.7175 0.6878 0.5876 0.5876 0.5461
0.4449 0.4449 0.3795 0.3543 0.3160 0.1646 0.1762 0.1762 0.1680 0.1971
0.1987 0.2065 0.3014 0.2886 0.2733 0.2652 0.2524 0.2443 0.2435 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.92979239
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403556.28120267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.59916507
PAW double counting = 60871.81865558 -59249.96661345
entropy T*S EENTRO = -0.00152083
eigenvalues EBANDS = -2506.49400918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65220263 eV
energy without entropy = -415.65068179 energy(sigma->0) = -415.65169568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10949
total energy-change (2. order) :-0.7569831E-02 (-0.2513687E-04)
number of electron 674.0000010 magnetization -0.0433973
augmentation part 200.1527644 magnetization -0.0273481
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.169085 electrons x Angstroem
Tr[quadrupol] -14371.567766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000836 eV
added-field ion interaction -15.562290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62651E-02 rms(broyden)= 0.62640E-02
rms(prec ) = 0.80364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5731
23.2951 11.3627 3.4219 2.7160 1.6522 1.6522 2.0864 2.0864 1.4317 1.4317
1.1404 0.9626 0.9626 0.7122 0.7122 0.6827 0.6827 0.5952 0.5952 0.5358
0.5173 0.4816 0.3815 0.3590 0.3356 0.3146 0.1650 0.1680 0.1753 0.1803
0.1972 0.1999 0.2067 0.2923 0.2759 0.2759 0.2652 0.2523 0.2463 0.2442
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.08918790
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403560.76819775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60957410
PAW double counting = 60869.87586376 -59248.00899536
entropy T*S EENTRO = -0.00150766
eigenvalues EBANDS = -2497.19922790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65977246 eV
energy without entropy = -415.65826479 energy(sigma->0) = -415.65926990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9172
total energy-change (2. order) :-0.6339108E-02 (-0.6867107E-05)
number of electron 674.0000010 magnetization -0.0457585
augmentation part 200.1511371 magnetization -0.0302252
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.175930 electrons x Angstroem
Tr[quadrupol] -14371.535350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000905 eV
added-field ion interaction -17.766948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39481E-02 rms(broyden)= 0.39477E-02
rms(prec ) = 0.43245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
23.3398 11.7411 3.7450 2.6577 1.6454 1.6454 2.0740 2.0740 1.5267 1.5267
1.1076 0.9830 0.9830 0.7203 0.7203 0.6807 0.6807 0.6382 0.5901 0.5901
0.5413 0.4763 0.4763 0.3821 0.3537 0.3338 0.1632 0.1710 0.1710 0.1684
0.3152 0.1964 0.1980 0.2063 0.2915 0.2777 0.2710 0.2652 0.2527 0.2462
0.2435 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.88446122
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403562.59713473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60933438
PAW double counting = 60869.74422725 -59247.87594432
entropy T*S EENTRO = -0.00154449
eigenvalues EBANDS = -2493.17304134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66611157 eV
energy without entropy = -415.66456707 energy(sigma->0) = -415.66559673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7980
total energy-change (2. order) :-0.1792907E-02 (-0.3279185E-05)
number of electron 674.0000010 magnetization -0.0417778
augmentation part 200.1507254 magnetization -0.0275743
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.180183 electrons x Angstroem
Tr[quadrupol] -14371.537294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000950 eV
added-field ion interaction -18.734098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32788E-02 rms(broyden)= 0.32785E-02
rms(prec ) = 0.35051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
23.3788 11.8675 3.9392 2.6227 1.6375 1.6375 2.0381 2.0381 1.6038 1.6038
1.1278 1.0158 1.0158 0.7215 0.7215 0.8026 0.6954 0.6954 0.6018 0.6018
0.5338 0.4964 0.4964 0.3839 0.3655 0.3467 0.1635 0.1715 0.1715 0.1682
0.1965 0.1980 0.2063 0.3192 0.3078 0.2915 0.2759 0.2759 0.2652 0.2525
0.2462 0.2433 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.91726704
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403563.69935054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61031580
PAW double counting = 60869.38654203 -59247.51729152
entropy T*S EENTRO = -0.00155773
eigenvalues EBANDS = -2491.10736001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66790447 eV
energy without entropy = -415.66634674 energy(sigma->0) = -415.66738523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6831
total energy-change (2. order) :-0.7173232E-03 (-0.1402940E-05)
number of electron 674.0000010 magnetization -0.0320262
augmentation part 200.1509679 magnetization -0.0194291
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.183420 electrons x Angstroem
Tr[quadrupol] -14371.559603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000984 eV
added-field ion interaction -19.070630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29684E-02 rms(broyden)= 0.29681E-02
rms(prec ) = 0.35040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
23.3797 11.9344 4.2466 2.6596 1.6520 1.6520 2.0130 2.0130 1.6043 1.6043
1.3711 1.0701 1.0701 0.7168 0.7168 0.8392 0.7034 0.7034 0.6200 0.6200
0.5616 0.5616 0.4801 0.4801 0.3831 0.3542 0.1594 0.1671 0.1709 0.1709
0.3418 0.1959 0.1977 0.2061 0.3159 0.2952 0.2866 0.2866 0.2667 0.2640
0.2522 0.2436 0.2436 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.58070085
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403564.48848190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61086027
PAW double counting = 60869.04643722 -59247.17729906
entropy T*S EENTRO = -0.00156357
eigenvalues EBANDS = -2489.98280608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66862180 eV
energy without entropy = -415.66705823 energy(sigma->0) = -415.66810061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6603
total energy-change (2. order) :-0.5931319E-03 (-0.9096396E-06)
number of electron 674.0000010 magnetization -0.0132041
augmentation part 200.1510091 magnetization -0.0030339
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.186445 electrons x Angstroem
Tr[quadrupol] -14371.616740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001017 eV
added-field ion interaction -18.828898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23478E-02 rms(broyden)= 0.23475E-02
rms(prec ) = 0.28300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
17.9263 11.1785 4.1327 2.7709 1.5713 1.5713 1.7471 1.7471 1.5263 1.3133
1.0681 1.0681 0.6799 0.6799 0.7238 0.7238 0.6957 0.5458 0.5458 0.5118
0.4266 0.3821 0.3821 0.3503 0.1642 0.1679 0.1679 0.1716 0.3285 0.3150
0.1959 0.1982 0.2921 0.2813 0.2650 0.2527 0.2527 0.2450 0.2432 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.82239957
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403565.39844164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61190449
PAW double counting = 60868.77918695 -59246.90931996
entropy T*S EENTRO = -0.00156637
eigenvalues EBANDS = -2489.31690843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66921493 eV
energy without entropy = -415.66764855 energy(sigma->0) = -415.66869280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6629
total energy-change (2. order) :-0.4451789E-03 (-0.8761664E-06)
number of electron 674.0000010 magnetization -0.0055818
augmentation part 200.1509825 magnetization 0.0002968
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.189396 electrons x Angstroem
Tr[quadrupol] -14371.682237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001049 eV
added-field ion interaction -18.561831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12179E-02 rms(broyden)= 0.12174E-02
rms(prec ) = 0.13456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
17.8001 11.6865 4.1734 2.7582 1.6042 1.6042 1.7606 1.7606 1.7483 1.2404
1.0425 1.0425 0.9499 0.6827 0.6827 0.6808 0.6808 0.6326 0.5258 0.4965
0.4965 0.4268 0.3836 0.3608 0.3497 0.1653 0.1653 0.1663 0.1714 0.1957
0.1984 0.3208 0.3068 0.2923 0.2774 0.2650 0.2394 0.2508 0.2483 0.2436
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.08943408
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403566.44378862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61359603
PAW double counting = 60868.60556713 -59246.73464995
entropy T*S EENTRO = -0.00155957
eigenvalues EBANDS = -2488.54178967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66966011 eV
energy without entropy = -415.66810054 energy(sigma->0) = -415.66914025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6423
total energy-change (2. order) :-0.3648765E-03 (-0.4526408E-06)
number of electron 674.0000010 magnetization -0.0077808
augmentation part 200.1509212 magnetization -0.0040316
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.190844 electrons x Angstroem
Tr[quadrupol] -14371.723327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001066 eV
added-field ion interaction -18.134309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10326E-02 rms(broyden)= 0.10321E-02
rms(prec ) = 0.12369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
17.8991 11.7246 4.3571 2.7611 1.6252 1.6252 1.7819 1.7819 1.8083 1.3263
1.3263 0.9881 0.9881 0.6716 0.6716 0.6772 0.6772 0.6334 0.5751 0.5751
0.5044 0.4264 0.3784 0.3882 0.3507 0.3406 0.1635 0.1635 0.1670 0.1724
0.3135 0.1957 0.1982 0.2909 0.2899 0.2661 0.2652 0.2344 0.2523 0.2463
0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.51694011
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403566.88436919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61431343
PAW double counting = 60868.56065945 -59246.68924635
entropy T*S EENTRO = -0.00156239
eigenvalues EBANDS = -2488.53029051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67002498 eV
energy without entropy = -415.66846260 energy(sigma->0) = -415.66950419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5462
total energy-change (2. order) :-0.2189193E-03 (-0.2126911E-06)
number of electron 674.0000010 magnetization -0.0135639
augmentation part 200.1509057 magnetization -0.0101648
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.191909 electrons x Angstroem
Tr[quadrupol] -14371.767626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001077 eV
added-field ion interaction -17.662954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70351E-03 rms(broyden)= 0.70273E-03
rms(prec ) = 0.81409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
17.9352 11.7391 4.5057 2.7703 1.6131 1.6131 2.0939 1.7525 1.7525 1.4341
1.4341 1.0601 1.0601 0.6927 0.6927 0.7285 0.7285 0.6375 0.6206 0.6206
0.5313 0.5188 0.4274 0.3842 0.3684 0.3507 0.1585 0.1650 0.1671 0.1727
0.3213 0.3146 0.1952 0.1988 0.2196 0.2924 0.2806 0.2632 0.2647 0.2487
0.2437 0.2437 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.98828278
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403567.29600665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61483002
PAW double counting = 60868.43001556 -59246.55838049
entropy T*S EENTRO = -0.00156217
eigenvalues EBANDS = -2488.59095342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67024390 eV
energy without entropy = -415.66868173 energy(sigma->0) = -415.66972318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6526
total energy-change (2. order) :-0.2939738E-03 (-0.4802066E-06)
number of electron 674.0000010 magnetization -0.0128214
augmentation part 200.1510275 magnetization -0.0088405
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.189683 electrons x Angstroem
Tr[quadrupol] -14372.299922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001053 eV
added-field ion interaction -7.271142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25755E-02 rms(broyden)= 0.25752E-02
rms(prec ) = 0.37587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
18.3941 11.8277 4.6161 2.7861 1.6372 1.6372 2.0936 1.8867 1.8867 1.2934
1.2934 1.1948 1.1948 0.6861 0.6861 0.7232 0.6873 0.6873 0.6394 0.6394
0.5611 0.5611 0.0437 0.5343 0.3872 0.3872 0.3683 0.3517 0.1651 0.1678
0.1735 0.3195 0.3131 0.1944 0.1981 0.2926 0.2205 0.2781 0.2633 0.2648
0.2491 0.2462 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.38011971
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403567.62777990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61495159
PAW double counting = 60868.35671619 -59246.48508519
entropy T*S EENTRO = -0.00155585
eigenvalues EBANDS = -2498.65143489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67053788 eV
energy without entropy = -415.66898203 energy(sigma->0) = -415.67001926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3758
total energy-change (2. order) : 0.8796851E-05 (-0.8530775E-07)
number of electron 674.0000010 magnetization -0.0128214
augmentation part 200.1510275 magnetization -0.0088405
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.188211 electrons x Angstroem
Tr[quadrupol] -14372.556251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001036 eV
added-field ion interaction -2.160775 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.49050366
Ewald energy TEWEN = 353626.79289715
-Hartree energ DENC = -403567.60221064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61489074
PAW double counting = 60868.40022838 -59246.52887262
entropy T*S EENTRO = -0.00155527
eigenvalues EBANDS = -2503.78704380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67052908 eV
energy without entropy = -415.66897381 energy(sigma->0) = -415.67001066
--------------------------------------------------------------------------------------------------------
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 -73.8315 2 -73.8208 3 -73.8252 4 -73.8345 5 -73.8309
6 -73.8337 7 -73.8297 8 -73.8331 9 -73.8391 10 -73.8204
11 -73.8313 12 -73.8185 13 -73.8356 14 -73.8300 15 -73.8358
16 -73.8261 17 -74.3433 18 -74.3568 19 -74.3399 20 -74.3444
21 -74.3419 22 -74.3528 23 -74.3363 24 -74.3608 25 -74.3464
26 -74.3438 27 -74.3483 28 -74.3418 29 -74.3553 30 -74.3509
31 -74.3499 32 -74.3547 33 -74.3624 34 -74.3423 35 -74.3706
36 -74.3479 37 -74.3405 38 -74.3340 39 -74.3448 40 -74.3455
41 -74.3448 42 -74.3413 43 -74.3484 44 -74.3428 45 -74.3288
46 -74.3448 47 -74.3707 48 -74.3354 49 -73.8363 50 -73.8139
51 -73.8608 52 -73.8275 53 -73.8898 54 -73.7998 55 -73.8416
56 -73.8318 57 -73.8279 58 -73.8255 59 -73.8269 60 -73.8283
61 -73.8374 62 -73.8800 63 -73.8111 64 -73.8308 65 -38.9688
66 -39.0934 67 -39.3287 68 -39.9357 69 -75.6920 70 -76.1875
71 -76.6063 72 -76.6884 73 -95.2321
E-fermi : -0.1791 XC(G=0): -5.1430 alpha+bet : -5.3870
Fermi energy: -0.1791452786
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.8271 1.00000
3 -20.6337 1.00000
4 -18.9709 1.00000
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321 -0.3081 1.00081
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330 -0.1338 -0.01267
331 -0.1323 -0.01722
332 -0.1312 -0.02042
333 -0.1238 -0.03296
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335 -0.1161 -0.03526
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350 0.1261 -0.00000
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352 0.1313 -0.00000
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384 2.4423 0.00000
385 2.4846 0.00000
386 2.5556 0.00000
387 2.5633 0.00000
388 2.5697 0.00000
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392 3.4838 0.00000
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394 3.5350 0.00000
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396 3.5712 0.00000
397 3.6055 0.00000
398 3.9389 0.00000
399 4.4176 0.00000
400 4.4829 0.00000
401 4.5088 0.00000
402 4.5240 0.00000
403 4.5884 0.00000
404 4.6003 0.00000
405 4.7276 0.00000
406 5.0662 0.00000
407 5.1931 0.00000
408 5.3360 0.00000
409 5.3748 0.00000
410 5.3914 0.00000
411 5.4162 0.00000
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413 5.4481 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70711
E6 (eV) : -19.9378
E8 (eV) : -17.7694
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389195.64606388498.01108************ -417.41580 -169.76304 12.25189
Hartree399462.65037398950.31489************ -285.92497 -153.36275 35.31847
E(xc) -2989.73984 -2990.29280 -3008.29164 -0.57106 -0.19875 -0.14503
Local ************************806752.47633 686.02202 322.10723 -52.76816
n-local 309.13908 303.63482 242.06617 0.60561 1.94837 1.56219
augment 3335.47628 3337.81302 3449.55812 0.61493 -0.93364 -0.38777
Kinetic 9853.73217 9870.87811 10143.99294 17.98916 -0.70578 4.66087
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68003 -39.61048 -26.72146 0.02308 0.01338 -0.01588
-------------------------------------------------------------------------------------
Total -70.02403 -67.18375 -6.37365 1.34297 -0.89497 0.47659
in kB -36.27644 -34.80501 -3.30191 0.69573 -0.46365 0.24690
external pressure = -24.79 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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.538E+00 0.112E+01 0.287E+04 -.527E+00 -.111E+01 -.287E+04 -.889E-02 -.174E-01 -.108E+01 0.706E-03 -.857E-03 0.696E-01
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0.145E+01 0.482E+00 0.287E+04 -.145E+01 -.478E+00 -.287E+04 -.705E-02 0.182E-02 -.104E+01 0.872E-03 -.116E-02 0.690E-01
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-.675E-01 -.104E+01 0.288E+04 0.389E-01 0.106E+01 -.287E+04 0.321E-01 -.220E-01 -.102E+01 0.913E-03 -.114E-02 0.682E-01
-.141E+01 -.910E+00 0.287E+04 0.139E+01 0.902E+00 -.287E+04 0.237E-01 0.605E-02 -.991E+00 -.157E-02 0.127E-02 0.690E-01
0.367E+00 -.152E+01 0.288E+04 -.370E+00 0.154E+01 -.288E+04 0.452E-02 -.240E-01 -.102E+01 0.171E-02 0.573E-03 0.670E-01
-.144E+01 0.101E+01 0.287E+04 0.144E+01 -.102E+01 -.287E+04 0.359E-02 0.109E-01 -.106E+01 -.173E-02 0.644E-03 0.697E-01
-.796E+00 0.139E+01 0.288E+04 0.805E+00 -.137E+01 -.287E+04 -.885E-02 -.184E-01 -.104E+01 -.149E-02 -.294E-03 0.677E-01
-.577E+00 0.824E+00 0.287E+04 0.576E+00 -.835E+00 -.287E+04 0.215E-02 0.776E-02 -.989E+00 0.155E-03 0.736E-03 0.691E-01
0.795E+00 0.801E+00 0.288E+04 -.799E+00 -.782E+00 -.288E+04 0.546E-02 -.169E-01 -.103E+01 0.137E-02 -.372E-03 0.678E-01
0.430E+00 -.200E+01 0.106E+04 -.436E+00 0.202E+01 -.106E+04 0.878E-02 -.173E-01 -.373E+00 0.472E-03 0.732E-03 0.229E+00
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-.252E+01 -.257E+01 0.107E+04 0.252E+01 0.260E+01 -.107E+04 -.525E-02 -.369E-01 -.371E+00 -.896E-04 0.156E-02 0.225E+00
0.383E+01 0.784E+00 0.107E+04 -.382E+01 -.746E+00 -.107E+04 -.297E-02 -.371E-01 -.325E+00 0.235E-03 -.100E-02 0.227E+00
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0.297E+01 0.402E+01 0.106E+04 -.292E+01 -.402E+01 -.106E+04 -.537E-01 0.574E-03 -.408E+00 0.299E-03 -.793E-03 0.227E+00
0.567E+00 -.154E+01 0.107E+04 -.541E+00 0.156E+01 -.107E+04 -.302E-01 -.178E-01 -.353E+00 -.185E-03 0.527E-03 0.227E+00
0.134E+01 0.230E+01 0.106E+04 -.127E+01 -.229E+01 -.106E+04 -.707E-01 -.145E-02 -.440E+00 0.744E-03 -.822E-03 0.229E+00
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-.629E+00 -.549E+01 0.107E+04 0.632E+00 0.550E+01 -.107E+04 0.155E-02 -.530E-02 -.339E+00 -.187E-03 0.144E-02 0.225E+00
0.142E+01 0.735E+00 0.108E+04 -.142E+01 -.740E+00 -.108E+04 0.131E-02 0.981E-02 -.327E+00 -.730E-03 -.716E-03 0.226E+00
0.255E+01 -.509E+01 0.107E+04 -.256E+01 0.508E+01 -.107E+04 0.100E-01 0.683E-02 -.353E+00 -.190E-03 0.671E-03 0.228E+00
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0.440E-01 -.277E+01 0.105E+04 -.410E-01 0.267E+01 -.105E+04 -.141E-02 0.931E-01 -.505E+00 0.124E-03 0.678E-03 0.229E+00
0.893E+01 0.173E+02 -.746E+03 -.889E+01 -.173E+02 0.745E+03 -.379E-01 0.279E-02 0.281E+00 0.211E-03 -.180E-02 0.229E+00
0.147E+02 -.538E+01 -.733E+03 -.147E+02 0.537E+01 0.733E+03 0.180E-01 0.114E-01 0.382E+00 -.110E-03 0.911E-03 0.230E+00
0.985E+01 0.954E+01 -.766E+03 -.988E+01 -.953E+01 0.766E+03 0.291E-01 -.550E-02 0.380E+00 0.795E-03 -.164E-02 0.227E+00
0.268E+01 -.371E+01 -.765E+03 -.271E+01 0.367E+01 0.764E+03 0.307E-01 0.347E-01 0.417E+00 0.142E-02 0.145E-02 0.227E+00
0.247E+01 0.138E+02 -.779E+03 -.245E+01 -.138E+02 0.778E+03 -.134E-01 0.142E-01 0.375E+00 0.145E-02 -.908E-03 0.229E+00
-.386E+01 -.557E+01 -.781E+03 0.385E+01 0.556E+01 0.781E+03 0.109E-01 0.852E-02 0.401E+00 0.125E-02 0.275E-02 0.229E+00
0.268E+01 0.633E+01 -.782E+03 -.268E+01 -.635E+01 0.781E+03 0.209E-02 0.189E-01 0.390E+00 0.478E-03 -.277E-03 0.229E+00
0.703E+01 -.618E+01 -.773E+03 -.702E+01 0.624E+01 0.773E+03 -.175E-01 -.678E-01 0.404E+00 0.110E-03 0.277E-02 0.229E+00
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-.838E+01 0.140E+02 -.742E+03 0.847E+01 -.140E+02 0.742E+03 -.972E-01 0.201E-01 0.446E+00 -.805E-03 -.354E-02 0.229E+00
-.246E+01 -.837E+01 -.719E+03 0.245E+01 0.838E+01 0.719E+03 0.119E-01 -.188E-01 0.320E+00 -.150E-02 -.244E-03 0.231E+00
-.938E+01 0.535E+01 -.771E+03 0.938E+01 -.542E+01 0.770E+03 -.743E-02 0.919E-01 0.421E+00 -.166E-03 -.292E-02 0.227E+00
-.667E+01 -.153E+02 -.756E+03 0.666E+01 0.154E+02 0.755E+03 0.618E-02 -.871E-01 0.445E+00 0.600E-03 0.247E-02 0.229E+00
-.174E+01 -.145E+01 -.786E+03 0.172E+01 0.146E+01 0.786E+03 0.171E-01 -.437E-02 0.375E+00 -.173E-03 0.145E-03 0.227E+00
0.370E+01 -.190E+02 -.773E+03 -.370E+01 0.189E+02 0.772E+03 0.417E-02 0.816E-01 0.225E+00 -.195E-02 0.139E-02 0.229E+00
-.327E+01 0.609E+01 -.783E+03 0.329E+01 -.608E+01 0.783E+03 -.189E-01 -.313E-02 0.379E+00 -.175E-02 -.108E-02 0.228E+00
0.111E+02 0.590E+02 -.242E+04 -.111E+02 -.595E+02 0.242E+04 -.514E-01 0.522E+00 0.147E+01 -.113E-02 -.159E-02 0.749E-01
0.259E+02 0.593E+02 -.260E+04 -.259E+02 -.594E+02 0.260E+04 -.124E-02 0.178E+00 0.968E+00 0.122E-02 -.191E-02 0.714E-01
0.681E+02 0.566E+02 -.250E+04 -.686E+02 -.574E+02 0.250E+04 0.525E+00 0.849E+00 0.224E+01 0.258E-02 0.957E-04 0.749E-01
-.103E+02 0.664E+02 -.258E+04 0.104E+02 -.664E+02 0.258E+04 -.246E-01 0.568E-01 0.877E+00 -.791E-03 -.175E-02 0.704E-01
0.223E+02 -.823E+02 -.246E+04 -.220E+02 0.832E+02 0.245E+04 -.334E+00 -.846E+00 0.228E+01 -.762E-03 0.551E-03 0.742E-01
0.117E+02 -.241E+02 -.262E+04 -.118E+02 0.242E+02 0.262E+04 0.629E-01 -.804E-01 0.882E+00 -.934E-03 0.722E-03 0.704E-01
0.522E+02 -.278E+02 -.257E+04 -.526E+02 0.280E+02 0.257E+04 0.385E+00 -.239E+00 0.121E+01 0.189E-02 0.314E-02 0.748E-01
0.881E+01 0.733E+01 -.264E+04 -.883E+01 -.730E+01 0.264E+04 0.188E-01 -.224E-01 0.964E+00 0.688E-04 0.206E-02 0.709E-01
0.115E+02 0.176E+02 -.264E+04 -.115E+02 -.177E+02 0.264E+04 0.487E-01 0.117E+00 0.960E+00 0.158E-02 -.267E-02 0.710E-01
-.114E+01 0.119E+02 -.261E+04 0.103E+01 -.119E+02 0.261E+04 0.984E-01 0.203E-01 0.984E+00 0.336E-03 -.796E-03 0.720E-01
-.276E+02 0.190E+02 -.263E+04 0.276E+02 -.190E+02 0.263E+04 0.111E-01 0.401E-01 0.937E+00 -.202E-02 -.262E-02 0.703E-01
-.777E+02 0.219E+02 -.252E+04 0.778E+02 -.221E+02 0.252E+04 -.170E+00 0.144E+00 0.684E+00 -.185E-02 -.233E-02 0.728E-01
-.132E+02 -.228E+02 -.263E+04 0.132E+02 0.228E+02 0.263E+04 -.398E-01 -.573E-01 0.953E+00 0.123E-02 0.173E-02 0.724E-01
-.456E+02 -.831E+02 -.247E+04 0.459E+02 0.832E+02 0.247E+04 -.349E+00 -.200E-01 0.352E+00 -.104E-02 0.160E-02 0.762E-01
-.686E+01 -.517E+02 -.262E+04 0.693E+01 0.519E+02 0.262E+04 -.593E-01 -.159E+00 0.955E+00 -.347E-03 0.272E-03 0.720E-01
-.355E+02 -.289E+02 -.261E+04 0.355E+02 0.289E+02 0.261E+04 -.527E-01 -.479E-01 0.949E+00 -.182E-04 0.354E-02 0.726E-01
-.129E+02 0.243E+02 -.227E+03 0.121E+02 -.237E+02 0.225E+03 0.108E+01 -.132E+01 0.459E+01 -.122E-03 0.593E-04 -.617E-02
-.499E+02 -.347E+02 -.251E+03 0.537E+02 0.369E+02 0.247E+03 -.318E+01 -.177E+01 0.520E+01 -.103E-04 0.198E-03 -.526E-02
-.308E+02 0.325E+02 -.314E+03 0.373E+02 -.356E+02 0.317E+03 -.660E+01 0.335E+01 -.281E+01 -.755E-03 0.367E-03 -.630E-02
0.203E+02 -.918E+02 -.331E+03 -.205E+02 0.994E+02 0.334E+03 0.121E+00 -.767E+01 -.277E+01 -.431E-04 -.568E-03 -.636E-02
-.446E+02 -.137E+03 -.169E+04 0.211E+02 0.135E+03 0.170E+04 0.228E+02 0.269E+01 -.110E+02 -.493E-03 -.285E-03 -.345E-01
0.171E+03 -.247E+01 -.181E+04 -.201E+03 -.192E+02 0.179E+04 0.310E+02 0.218E+02 0.219E+02 0.372E-03 0.118E-02 -.369E-01
-.197E+03 0.240E+03 -.166E+04 0.221E+03 -.268E+03 0.167E+04 -.252E+02 0.282E+02 -.905E+01 -.161E-02 0.156E-02 -.361E-01
0.253E+03 0.437E+01 -.166E+04 -.299E+03 -.133E+01 0.166E+04 0.478E+02 -.419E+01 -.202E+01 0.151E-02 0.381E-03 -.382E-01
-.169E+03 -.682E+02 -.174E+04 0.171E+03 0.766E+02 0.175E+04 -.226E+01 -.791E+01 -.154E+02 -.126E-02 0.459E-03 -.371E-01
-----------------------------------------------------------------------------------------------
-.655E+02 -.335E+02 0.878E+00 0.000E+00 0.711E-13 0.200E-10 0.655E+02 0.335E+02 -.102E+02 -.238E-02 0.346E-02 0.934E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00160 6.36621 0.02014 0.001601 -0.003783 -0.003871
9.61846 8.76679 0.01577 0.002952 -0.002369 0.005064
8.23233 6.36705 0.02036 -0.000837 -0.000930 -0.016381
6.84433 8.76718 0.02691 0.000388 -0.002360 -0.006449
12.38655 3.96468 0.02120 0.004996 -0.001741 -0.001878
11.00361 1.56244 0.03064 0.002497 -0.000711 0.000188
9.61778 3.96465 0.02322 -0.000826 -0.001779 -0.012110
2.68863 1.56521 0.02082 -0.001049 0.004472 -0.004227
15.15969 8.76654 0.03141 0.004177 -0.002361 -0.000024
13.77161 6.36766 0.01684 0.004309 -0.002679 -0.003189
12.38690 8.76607 0.02273 0.003169 -0.000514 0.005542
5.45864 6.36672 0.01684 0.003377 -0.003890 -0.007935
8.23069 1.56240 0.02678 0.001733 0.001841 -0.002942
6.84664 3.96362 0.02077 -0.001615 0.001181 -0.004881
5.45975 1.56322 0.02575 0.001343 -0.002359 -0.006711
4.07306 3.96397 0.01685 0.002581 0.001619 -0.011891
12.38740 7.16130 2.31773 0.002818 -0.002407 -0.006404
11.00334 4.75773 2.31815 0.000121 -0.001895 -0.014462
9.61825 7.16448 2.31457 -0.003224 -0.001892 -0.005390
13.77338 4.76028 2.30760 0.004779 -0.000466 0.000071
11.00324 9.56070 2.32344 0.000519 0.002517 -0.000991
4.07713 2.36120 2.31957 -0.007312 -0.002578 -0.020072
8.23492 9.56578 2.31471 -0.004021 0.003353 -0.009472
12.39295 2.35720 2.32189 -0.000520 0.005692 0.004548
8.23231 4.76017 2.31237 -0.003944 -0.000056 -0.003658
6.84338 7.16142 2.31391 0.004542 -0.001603 0.000145
5.45869 4.75870 2.30725 -0.000399 0.004186 -0.011140
15.15993 7.15912 2.31713 0.002819 -0.000038 -0.003403
9.61915 2.35518 2.32164 -0.001729 0.005244 -0.001753
13.77288 9.56058 2.32671 0.004264 -0.000332 -0.003699
6.84550 2.35879 2.32201 0.001331 0.001484 -0.008294
16.54698 9.55488 2.33495 0.001720 -0.000603 -0.002663
5.46114 3.15257 4.57366 0.000709 0.001568 -0.016731
4.06876 5.55248 4.55359 0.004728 0.006531 0.006175
2.68349 3.15210 4.57329 -0.000008 0.003834 0.003559
12.38372 5.55057 4.56892 0.001354 0.001328 -0.009146
6.84591 0.75593 4.58690 0.004263 0.005976 -0.005016
11.00183 7.95670 4.58117 0.002417 0.001195 -0.011060
4.07284 0.75855 4.58204 -0.001511 -0.006437 -0.008582
13.77369 7.96175 4.57697 -0.000730 -0.003284 -0.001529
9.62169 5.55323 4.56643 -0.016792 0.004097 0.014725
8.24102 3.15072 4.57069 -0.013812 0.008678 0.006699
6.84572 5.55587 4.55637 -0.001449 -0.004537 0.020379
11.00536 3.14543 4.57934 -0.012827 0.017436 0.004777
8.23060 7.97087 4.56304 0.004497 -0.032557 0.023557
1.30012 0.75462 4.58681 -0.001390 -0.001459 -0.013763
5.45909 7.95065 4.59136 0.001032 -0.010365 0.003568
9.61872 0.75184 4.59092 -0.004797 0.005153 -0.003942
6.84868 3.93714 6.84328 -0.006004 0.002594 0.011059
5.45488 1.54298 6.88548 0.015889 0.017045 -0.022213
4.05070 3.93915 6.84122 0.029673 -0.011056 -0.023234
8.23086 1.54710 6.88950 -0.001493 0.006129 -0.023311
5.45455 6.34748 6.85103 -0.007989 -0.015824 0.003307
15.15354 8.75362 6.89256 0.000204 0.001683 -0.014806
13.75382 6.35869 6.84168 -0.005450 0.000580 -0.008163
12.38431 8.75445 6.88678 -0.001503 0.010925 -0.016817
2.67928 1.54478 6.88553 0.004227 -0.000470 -0.021070
12.37834 3.94920 6.87786 -0.012200 0.002831 -0.018985
10.99881 1.54803 6.89332 -0.011509 0.012782 -0.025367
9.62308 3.94710 6.87621 -0.012932 0.003866 -0.035839
9.61649 8.75736 6.88093 -0.010674 -0.016995 -0.027387
8.24402 6.36845 6.83100 -0.018252 -0.020059 0.026684
6.84650 8.75715 6.88572 0.002005 -0.017679 -0.030090
11.00229 6.35464 6.87874 -0.016244 -0.011829 -0.026459
8.35031 3.63465 9.63499 0.327804 -0.714024 1.902725
8.19993 5.40284 8.75463 0.586978 0.361159 0.713505
5.54499 4.86613 9.57941 -0.086652 0.233961 -0.062033
4.71915 6.18154 9.56091 -0.088958 -0.112631 0.028861
7.66921 5.10799 9.57045 -0.726281 0.289339 -0.084031
4.71267 5.26440 9.21987 0.162645 0.138336 0.145536
8.63416 3.29763 10.64558 -1.475197 0.484297 -0.300119
6.30299 4.56008 11.45250 1.404800 -1.144930 0.652793
7.78198 4.48991 11.43639 -0.049133 0.508571 -2.599884
-----------------------------------------------------------------------------------
total drift: -0.000339 -0.000093 0.008910
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.3776402015 eV
energy without entropy= -453.3760849355 energy(sigma->0) = -453.37712178
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.204 7.791
11 0.375 0.214 7.202 7.792
12 0.375 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.835
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.273 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.198 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.197 7.836
37 0.365 0.272 7.197 7.834
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.836
43 0.366 0.274 7.197 7.837
44 0.366 0.273 7.198 7.837
45 0.366 0.273 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.198 7.836
49 0.372 0.214 7.214 7.800
50 0.375 0.213 7.204 7.792
51 0.366 0.212 7.209 7.788
52 0.375 0.214 7.202 7.792
53 0.362 0.215 7.206 7.784
54 0.374 0.213 7.206 7.792
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.791
57 0.375 0.214 7.202 7.791
58 0.375 0.214 7.203 7.792
59 0.375 0.214 7.201 7.790
60 0.376 0.216 7.208 7.800
61 0.376 0.215 7.201 7.792
62 0.382 0.225 7.213 7.820
63 0.374 0.213 7.204 7.791
64 0.375 0.215 7.202 7.792
65 1.001 0.593 0.300 1.895
66 1.130 0.665 0.319 2.114
67 1.143 0.641 0.344 2.128
68 1.173 0.623 0.349 2.145
69 0.152 0.625 0.000 0.778
70 0.148 0.638 0.000 0.786
71 0.153 0.622 0.000 0.775
72 0.155 0.620 0.000 0.775
73 0.535 0.658 0.077 1.271
--------------------------------------------------
tot 29.27 21.29 462.23 512.80
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 -0.01 -0.01
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): 5306.243
User time (sec): 4267.959
System time (sec): 1038.284
Elapsed time (sec): 5316.090
Maximum memory used (kb): 211600.
Average memory used (kb): N/A
Minor page faults: 319729
Major page faults: 7
Voluntary context switches: 3101