./iterations/neb0_image02_iter21_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 2024.09.19 00:01:39
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 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.914 0.001- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.162 0.914 0.001- 6 2.77 2 2.77 8 2.77 9 2.77 12 2.77 3 2.77 23 2.80 32 2.80
26 2.80
5 0.912 0.414 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80
20 2.80
6 0.912 0.164 0.001- 5 2.77 8 2.77 9 2.77 4 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 14 2.77 5 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 32 2.80 30 2.80
28 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.80 28 2.80
20 2.80
11 0.662 0.914 0.001- 1 2.77 10 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.162 0.664 0.001- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.662 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 14 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 3 2.77 12 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.412 0.164 0.001- 11 2.77 16 2.77 2 2.77 14 2.77 13 2.77 8 2.77 31 2.80 21 2.80
22 2.80
16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80
22 2.80
17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.746 0.497 0.080- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 20 2.77
25 2.78 5 2.80 7 2.80 1 2.80
19 0.496 0.747 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 17 2.77 26 2.77 25 2.77 23 2.77
18 2.77 3 2.80 1 2.80 2 2.80
20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.77 27 2.77 22 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.495 0.997 0.080- 39 2.76 38 2.77 37 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.246 0.247 0.080- 33 2.76 39 2.76 24 2.77 31 2.77 27 2.77 20 2.77 35 2.77 23 2.77
21 2.77 16 2.80 15 2.80 8 2.81
23 0.246 0.997 0.080- 39 2.76 46 2.77 21 2.77 45 2.77 24 2.77 32 2.77 19 2.77 22 2.77
26 2.78 8 2.79 2 2.80 4 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.77 22 2.77 23 2.77 18 2.77 35 2.78 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.497 0.080- 43 2.76 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77
18 2.78 14 2.80 3 2.80 7 2.80
26 0.246 0.747 0.080- 45 2.76 47 2.76 43 2.77 25 2.77 32 2.77 28 2.77 19 2.77 27 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.245 0.497 0.080- 34 2.76 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 33 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.996 0.746 0.080- 40 2.76 47 2.76 34 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.746 0.997 0.080- 40 2.76 37 2.76 48 2.76 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.77 37 2.77 33 2.77 27 2.77 25 2.77 21 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.80
32 0.996 0.997 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 23 2.77 30 2.77 28 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.330 0.158- 35 2.76 22 2.76 31 2.77 49 2.77 27 2.77 34 2.77 43 2.77 37 2.77
42 2.78 39 2.78 50 2.80 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 47 2.77 40 2.77 43 2.78
36 2.78 53 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.76 34 2.76 22 2.77 39 2.77 36 2.77 24 2.78 20 2.78 46 2.78
51 2.78 44 2.78 58 2.79 57 2.79
36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
55 2.78 40 2.78 64 2.80 58 2.80
37 0.579 0.080 0.157- 30 2.76 42 2.77 31 2.77 48 2.77 21 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78
41 2.78 56 2.80 61 2.80 64 2.80
39 0.329 0.079 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 57 2.80 61 2.80
40 0.829 0.830 0.157- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77
36 2.78 55 2.78 54 2.80 56 2.80
41 0.579 0.579 0.157- 25 2.76 43 2.77 18 2.77 42 2.77 36 2.77 19 2.77 44 2.77 38 2.78
45 2.78 64 2.79 60 2.81 62 2.81
42 0.580 0.329 0.157- 29 2.76 31 2.76 48 2.76 37 2.77 25 2.77 49 2.77 41 2.77 44 2.77
43 2.77 33 2.78 60 2.81 52 2.82
43 0.330 0.580 0.157- 25 2.76 27 2.76 41 2.77 26 2.77 53 2.77 33 2.77 45 2.77 42 2.77
34 2.78 47 2.78 49 2.79 62 2.82
44 0.829 0.330 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 18 2.77 48 2.77 42 2.77 41 2.77
35 2.78 58 2.79 59 2.80 60 2.80
45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 23 2.77 43 2.77 47 2.77 46 2.77 38 2.77
41 2.78 63 2.79 61 2.80 62 2.82
46 0.079 0.080 0.157- 32 2.76 24 2.76 23 2.77 44 2.77 47 2.77 48 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.079 0.830 0.157- 26 2.76 53 2.76 32 2.76 28 2.76 40 2.77 46 2.77 45 2.77 34 2.77
48 2.77 43 2.78 63 2.80 54 2.80
48 0.829 0.080 0.157- 42 2.76 30 2.76 32 2.77 37 2.77 29 2.77 44 2.77 40 2.77 46 2.77
47 2.77 59 2.79 54 2.80 52 2.81
49 0.415 0.411 0.235- 65 2.69 52 2.76 60 2.77 42 2.77 33 2.77 50 2.78 62 2.78 43 2.79
51 2.80 53 2.81
50 0.414 0.161 0.236- 56 2.76 61 2.77 52 2.78 57 2.78 49 2.78 37 2.79 39 2.79 51 2.80
33 2.80
51 0.162 0.413 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.80 50 2.80 53 2.80 33 2.81
34 2.81
52 0.663 0.162 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.163 0.665 0.235- 63 2.75 68 2.75 47 2.76 54 2.76 62 2.77 43 2.77 34 2.78 51 2.80
55 2.81 49 2.81
54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80
47 2.80
55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.78 51 2.78 58 2.78 40 2.78 34 2.79
53 2.81
56 0.663 0.912 0.236- 55 2.75 50 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80
37 2.80
57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 58 2.79 51 2.79 35 2.79 46 2.79
39 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.79 35 2.79 44 2.79
36 2.80
59 0.913 0.162 0.236- 60 2.77 54 2.77 58 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.664 0.412 0.237- 58 2.75 64 2.77 59 2.77 49 2.77 52 2.77 62 2.77 44 2.80 41 2.81
42 2.81
61 0.413 0.912 0.236- 62 2.76 50 2.77 63 2.77 64 2.77 57 2.77 56 2.77 45 2.80 38 2.80
39 2.80
62 0.414 0.663 0.237- 66 2.48 64 2.76 61 2.76 53 2.77 60 2.77 63 2.77 49 2.78 41 2.81
43 2.82 45 2.82
63 0.163 0.913 0.236- 53 2.75 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 45 2.79 47 2.80
46 2.80
64 0.663 0.662 0.236- 62 2.76 55 2.76 60 2.77 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.523 0.383 0.320- 69 0.93 66 1.60 49 2.69
66 0.437 0.549 0.313- 69 0.96 65 1.60 62 2.48
67 0.258 0.481 0.324- 70 1.00 68 1.57
68 0.107 0.611 0.323- 70 1.00 67 1.57 53 2.75
69 0.437 0.464 0.320- 65 0.93 66 0.96
70 0.159 0.509 0.316- 68 1.00 67 1.00
71 0.587 0.418 0.388-
72 0.312 0.548 0.399-
73 0.455 0.429 0.398-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.662068910 0.663789890 0.000678690
0.412197200 0.913614940 0.000575530
0.412209780 0.663748370 0.000739600
0.162171370 0.913762510 0.000606450
0.912253410 0.413573030 0.000731330
0.912200900 0.163686490 0.000680380
0.662208220 0.413690660 0.000625480
0.162069200 0.163805730 0.000688600
0.912143850 0.913777020 0.000733170
0.912076430 0.663760850 0.000709430
0.662143380 0.913672970 0.000656420
0.162178580 0.663737960 0.000751760
0.662279380 0.163594770 0.000674700
0.412245910 0.413669070 0.000745130
0.412207580 0.163646420 0.000736170
0.162170680 0.413658120 0.000690440
0.745631430 0.746734040 0.079698860
0.745734120 0.496840060 0.079648150
0.495591610 0.746905120 0.079826400
0.996004580 0.496776020 0.079889550
0.495493000 0.996845860 0.079685980
0.245542060 0.247307060 0.079931030
0.245625740 0.997084930 0.079547350
0.996099170 0.247326830 0.079978070
0.495354760 0.497001170 0.079756210
0.245657760 0.746754260 0.079786380
0.245446770 0.496844300 0.079867420
0.995853200 0.746406200 0.079738160
0.745659980 0.246904400 0.079715800
0.745566640 0.996912220 0.079747690
0.495063130 0.247135290 0.079788380
0.995820400 0.996627000 0.079757150
0.329041790 0.329941430 0.157615490
0.079210770 0.579802770 0.157297760
0.080108100 0.330082340 0.158052580
0.829038520 0.579398660 0.157179850
0.579407650 0.079951240 0.157333340
0.579251760 0.829661980 0.157246460
0.329320590 0.079441060 0.157240490
0.829114740 0.830061780 0.157086550
0.579317730 0.579233570 0.157424250
0.579655820 0.329316090 0.157178430
0.329661730 0.579540530 0.157331730
0.829364530 0.329511540 0.157261580
0.329058820 0.829770340 0.157232970
0.078995880 0.079840680 0.157173740
0.079039540 0.829922200 0.157217140
0.828994290 0.079955160 0.157400810
0.414816860 0.410992650 0.235355280
0.413643460 0.160906590 0.236188760
0.161572210 0.413314670 0.236860170
0.663379120 0.162112380 0.237070450
0.162835350 0.665080030 0.235105970
0.912279370 0.912941460 0.236315210
0.910499030 0.663742560 0.235454050
0.662690190 0.912439720 0.236227930
0.163153370 0.161084790 0.236244740
0.911855900 0.412256100 0.236282290
0.912930840 0.162164590 0.236287130
0.663802160 0.412047610 0.236702300
0.413144930 0.911719980 0.236258320
0.413793280 0.662536820 0.237112100
0.163263110 0.912515680 0.236241990
0.662550420 0.662153140 0.236339520
0.522997540 0.383015580 0.320084360
0.437481150 0.548519820 0.312702570
0.257918680 0.480906880 0.324152790
0.106878830 0.611401620 0.322558100
0.436627160 0.464296630 0.320200960
0.159231310 0.508899930 0.316382840
0.587325680 0.418388400 0.387985970
0.312468400 0.548401630 0.398595320
0.455474440 0.429455220 0.398413200
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66206891 0.66378989 0.00067869
0.41219720 0.91361494 0.00057553
0.41220978 0.66374837 0.00073960
0.16217137 0.91376251 0.00060645
0.91225341 0.41357303 0.00073133
0.91220090 0.16368649 0.00068038
0.66220822 0.41369066 0.00062548
0.16206920 0.16380573 0.00068860
0.91214385 0.91377702 0.00073317
0.91207643 0.66376085 0.00070943
0.66214338 0.91367297 0.00065642
0.16217858 0.66373796 0.00075176
0.66227938 0.16359477 0.00067470
0.41224591 0.41366907 0.00074513
0.41220758 0.16364642 0.00073617
0.16217068 0.41365812 0.00069044
0.74563143 0.74673404 0.07969886
0.74573412 0.49684006 0.07964815
0.49559161 0.74690512 0.07982640
0.99600458 0.49677602 0.07988955
0.49549300 0.99684586 0.07968598
0.24554206 0.24730706 0.07993103
0.24562574 0.99708493 0.07954735
0.99609917 0.24732683 0.07997807
0.49535476 0.49700117 0.07975621
0.24565776 0.74675426 0.07978638
0.24544677 0.49684430 0.07986742
0.99585320 0.74640620 0.07973816
0.74565998 0.24690440 0.07971580
0.74556664 0.99691222 0.07974769
0.49506313 0.24713529 0.07978838
0.99582040 0.99662700 0.07975715
0.32904179 0.32994143 0.15761549
0.07921077 0.57980277 0.15729776
0.08010810 0.33008234 0.15805258
0.82903852 0.57939866 0.15717985
0.57940765 0.07995124 0.15733334
0.57925176 0.82966198 0.15724646
0.32932059 0.07944106 0.15724049
0.82911474 0.83006178 0.15708655
0.57931773 0.57923357 0.15742425
0.57965582 0.32931609 0.15717843
0.32966173 0.57954053 0.15733173
0.82936453 0.32951154 0.15726158
0.32905882 0.82977034 0.15723297
0.07899588 0.07984068 0.15717374
0.07903954 0.82992220 0.15721714
0.82899429 0.07995516 0.15740081
0.41481686 0.41099265 0.23535528
0.41364346 0.16090659 0.23618876
0.16157221 0.41331467 0.23686017
0.66337912 0.16211238 0.23707045
0.16283535 0.66508003 0.23510597
0.91227937 0.91294146 0.23631521
0.91049903 0.66374256 0.23545405
0.66269019 0.91243972 0.23622793
0.16315337 0.16108479 0.23624474
0.91185590 0.41225610 0.23628229
0.91293084 0.16216459 0.23628713
0.66380216 0.41204761 0.23670230
0.41314493 0.91171998 0.23625832
0.41379328 0.66253682 0.23711210
0.16326311 0.91251568 0.23624199
0.66255042 0.66215314 0.23633952
0.52299754 0.38301558 0.32008436
0.43748115 0.54851982 0.31270257
0.25791868 0.48090688 0.32415279
0.10687883 0.61140162 0.32255810
0.43662716 0.46429663 0.32020096
0.15923131 0.50889993 0.31638284
0.58732568 0.41838840 0.38798597
0.31246840 0.54840163 0.39859532
0.45547444 0.42945522 0.39841320
position of ions in cartesian coordinates (Angst):
11.01997698 6.37340290 0.01971758
9.63456702 8.77210725 0.01672053
8.24958381 6.37300424 0.02148716
6.86337387 8.77352415 0.01761883
12.40668283 3.97093657 0.02124690
11.02086727 1.57164182 0.01976668
9.63510907 3.97206600 0.01817170
2.70489367 1.57278671 0.02000549
15.17832365 8.77366347 0.02130036
13.79162418 6.37312407 0.02061065
12.40601682 8.77266443 0.01907058
5.47745537 6.37290429 0.02184044
8.24950410 1.57076117 0.01960166
6.86368243 3.97185870 0.02164782
5.47726956 1.57125708 0.02138751
4.09106285 3.97175356 0.02005895
12.40622292 7.16979419 2.31544407
11.02208680 4.77042800 2.31397083
9.63500499 7.17143682 2.31914942
13.79645518 4.76981312 2.32098408
11.01944555 9.57125197 2.31506988
4.09323426 2.37452778 2.32218917
8.25051768 9.57354741 2.31104234
12.41469493 2.37471760 2.32355580
8.24704916 4.77197490 2.31711023
6.86317729 7.16998833 2.31798674
5.47547485 4.77046871 2.32034115
15.17858911 7.16664642 2.31658583
9.63575913 2.37066162 2.31593622
13.79235467 9.57188913 2.31686270
6.85869703 2.37287852 2.31804484
16.56531180 9.56915058 2.31713754
5.47706680 3.16794470 4.57911007
4.09230914 5.56699749 4.56987924
2.71794518 3.16929766 4.59180858
12.40333371 5.56311742 4.56645367
6.86703990 0.76765475 4.57091293
11.02129511 7.96602983 4.56838885
4.09152170 0.76275624 4.56821541
13.79371707 7.96986853 4.56374308
9.63378930 5.56153230 4.57355408
8.25213277 3.16194048 4.56641242
6.86757999 5.56447959 4.57086615
11.02171155 3.16381710 4.56882813
8.24803188 7.96707026 4.56799694
1.31841213 0.76659321 4.56627616
5.47693513 7.96852835 4.56753704
9.63420357 0.76769239 4.57287309
6.87734970 3.94616095 6.83763843
5.47800091 1.54495051 6.86185304
4.08252377 3.96845591 6.88135911
8.25347926 1.55652794 6.88746826
5.49217661 6.38579022 6.83039537
15.17519426 8.76564081 6.86552671
13.77403432 6.37294846 6.84050794
12.40524279 8.76082333 6.86299102
2.70183036 1.54666150 6.86347939
12.39497534 3.95829202 6.86457031
11.02052346 1.55702924 6.86471092
9.64367276 3.95629019 6.87677261
9.63456979 8.75391272 6.86387392
8.26042374 6.36137150 6.88867829
6.86856614 8.76155266 6.86339950
11.01624219 6.35768758 6.86623298
7.92164853 3.67753809 9.29922253
7.89100130 5.26663311 9.08476373
5.52540138 4.61744499 9.41742023
4.57422876 5.87039501 9.37109064
7.41464621 4.45796107 9.30261004
4.58644250 4.88622128 9.19168444
8.83093557 4.01717152 11.27192804
6.50434236 5.26549830 11.58015524
7.43046251 4.12343000 11.57486421
--------------------------------------------------------------------------------------------------------
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 4650 (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) : 0.4229958E+04 (-0.2538845E+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 242,
dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem
Tr[quadrupol] -14427.408372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65334208
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403644.24401124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03310447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00052154
eigenvalues EBANDS = 2469.34523810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.95806596 eV
energy without entropy = 4229.95754442 energy(sigma->0) = 4229.95789211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4332430E+04 (-0.3929754E+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 242,
dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem
Tr[quadrupol] -14427.408372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65334208
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403644.24401124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03310447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00116885
eigenvalues EBANDS = -1863.08269044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.47155297 eV
energy without entropy = -102.47038412 energy(sigma->0) = -102.47116336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3235326E+03 (-0.3022449E+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 242,
dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem
Tr[quadrupol] -14427.408372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65334208
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403644.24401124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03310447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00919310
eigenvalues EBANDS = -2186.62566694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.00416752 eV
energy without entropy = -426.01336062 energy(sigma->0) = -426.00723189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8529860E+01 (-0.8426793E+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 242,
dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem
Tr[quadrupol] -14427.408372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65334208
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403644.24401124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03310447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01131031
eigenvalues EBANDS = -2195.15764407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.53402745 eV
energy without entropy = -434.54533775 energy(sigma->0) = -434.53779755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2866381E+00 (-0.2859938E+00)
number of electron 674.0000013 magnetization 69.8775972
augmentation part 188.3694972 magnetization 53.6078184
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem
Tr[quadrupol] -14427.408372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99971E+01 rms(broyden)= 0.99967E+01
rms(prec ) = 0.10072E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65334208
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403644.24401124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03310447
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01146853
eigenvalues EBANDS = -2195.44444035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82066551 eV
energy without entropy = -434.83213404 energy(sigma->0) = -434.82448835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4608240E+02 (-0.1095839E+02)
number of electron 674.0000014 magnetization 67.1195013
augmentation part 199.5212089 magnetization 50.6922446
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.786520 electrons x Angstroem
Tr[quadrupol] -14413.880276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018097 eV
added-field ion interaction 11.338133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72316E+01 rms(broyden)= 0.72310E+01
rms(prec ) = 0.77441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.97230657
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -402800.06957315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.30522328
PAW double counting = 52107.31202735 -50399.25050380
entropy T*S EENTRO = 0.01351780
eigenvalues EBANDS = -2919.33920754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.73826218 eV
energy without entropy = -388.75177998 energy(sigma->0) = -388.74276812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11276
total energy-change (2. order) :-0.3976964E+03 (-0.4187097E+02)
number of electron 674.0000013 magnetization 65.5927698
augmentation part 182.1754940 magnetization 46.6166156
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.466497 electrons x Angstroem
Tr[quadrupol] -14433.411291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.223309 eV
added-field ion interaction -131.805304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14752E+02 rms(broyden)= 0.14752E+02
rms(prec ) = 0.19692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6090
1.0685 0.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1220.62365759
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403663.34378901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.51611509
PAW double counting = 56037.11991296 -54362.01291731
entropy T*S EENTRO = -0.00690767
eigenvalues EBANDS = -2269.64868499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -786.43466604 eV
energy without entropy = -786.42775837 energy(sigma->0) = -786.43236348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10014
total energy-change (2. order) : 0.2927958E+03 (-0.1086094E+02)
number of electron 674.0000014 magnetization 62.7734900
augmentation part 195.8239489 magnetization 50.6431524
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.869473 electrons x Angstroem
Tr[quadrupol] -14432.467057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.102244 eV
added-field ion interaction 49.260651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90400E+01 rms(broyden)= 0.90396E+01
rms(prec ) = 0.10205E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
1.3980 0.3254 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.81067871
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403442.65195472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.25048001
PAW double counting = 57982.87940871 -56331.99274689
entropy T*S EENTRO = -0.01083080
eigenvalues EBANDS = -2355.24186067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.63887835 eV
energy without entropy = -493.62804755 energy(sigma->0) = -493.63526808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.7679006E+02 (-0.6870510E+01)
number of electron 674.0000014 magnetization 60.0901193
augmentation part 199.8902139 magnetization 49.2496351
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.754389 electrons x Angstroem
Tr[quadrupol] -14411.645103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016649 eV
added-field ion interaction -24.379772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57824E+01 rms(broyden)= 0.57820E+01
rms(prec ) = 0.78235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
1.7099 0.6552 0.3720 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.25585003
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -402824.76771535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.18997633
PAW double counting = 60721.60338124 -59100.26909671
entropy T*S EENTRO = -0.02885746
eigenvalues EBANDS = -2798.15030649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84882112 eV
energy without entropy = -416.81996366 energy(sigma->0) = -416.83920196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) : 0.4423242E+02 (-0.3816105E+01)
number of electron 674.0000014 magnetization 57.9604799
augmentation part 200.3452731 magnetization 42.0160666
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.557663 electrons x Angstroem
Tr[quadrupol] -14432.454804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.070981 eV
added-field ion interaction -59.634312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29690E+01 rms(broyden)= 0.29689E+01
rms(prec ) = 0.38402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
1.9234 0.6003 0.6003 0.3710 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.94697709
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403323.91509787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.78238065
PAW double counting = 61250.83583075 -59623.78241533
entropy T*S EENTRO = 0.00953175
eigenvalues EBANDS = -2227.81155737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.61640302 eV
energy without entropy = -372.62593477 energy(sigma->0) = -372.61958027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) :-0.1504139E+02 (-0.1818716E+01)
number of electron 674.0000014 magnetization 56.6195303
augmentation part 200.6737130 magnetization 40.6805039
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.387624 electrons x Angstroem
Tr[quadrupol] -14437.688291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004396 eV
added-field ion interaction 15.996486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41954E+01 rms(broyden)= 0.41947E+01
rms(prec ) = 0.55297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
2.1575 0.6855 0.4517 0.4517 0.1254 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.64436173
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403379.56524638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05557201
PAW double counting = 62006.44442329 -60384.84726724
entropy T*S EENTRO = -0.01051058
eigenvalues EBANDS = -2255.69707029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.65779016 eV
energy without entropy = -387.64727957 energy(sigma->0) = -387.65428663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9916
total energy-change (2. order) : 0.1296247E+02 (-0.5113171E+00)
number of electron 674.0000014 magnetization 55.6425970
augmentation part 200.8958731 magnetization 40.2933385
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.420714 electrons x Angstroem
Tr[quadrupol] -14432.295350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005178 eV
added-field ion interaction 14.851578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25470E+01 rms(broyden)= 0.25469E+01
rms(prec ) = 0.31740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
2.0267 0.6139 0.6139 0.4820 0.4820 0.1252 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.49867048
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403276.83704564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.19151883
PAW double counting = 62538.70400986 -60923.13882705
entropy T*S EENTRO = -0.01142187
eigenvalues EBANDS = -2337.42017664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.69532473 eV
energy without entropy = -374.68390286 energy(sigma->0) = -374.69151744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10220
total energy-change (2. order) : 0.2690101E+01 (-0.2659652E+00)
number of electron 674.0000014 magnetization 54.3004071
augmentation part 201.1686963 magnetization 38.1488099
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.451986 electrons x Angstroem
Tr[quadrupol] -14427.326638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005977 eV
added-field ion interaction 9.212730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15990E+01 rms(broyden)= 0.15989E+01
rms(prec ) = 0.19308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6630
2.1083 0.7070 0.7070 0.6195 0.1253 0.3829 0.3829 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.85902419
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403166.53446681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08039666
PAW double counting = 62205.32606199 -60586.06974910
entropy T*S EENTRO = -0.01035528
eigenvalues EBANDS = -2442.97408312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.00522417 eV
energy without entropy = -371.99486889 energy(sigma->0) = -372.00177241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) :-0.3478474E+01 (-0.1551469E+00)
number of electron 674.0000014 magnetization 52.3476249
augmentation part 201.0674145 magnetization 36.2835865
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.420274 electrons x Angstroem
Tr[quadrupol] -14424.178795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005167 eV
added-field ion interaction 11.074229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12599E+01 rms(broyden)= 0.12598E+01
rms(prec ) = 0.13351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6656
2.1354 0.8605 0.8605 0.5748 0.4235 0.4235 0.1253 0.3354 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.72133249
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403118.91018458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.33094039
PAW double counting = 62422.71669082 -60805.20267547
entropy T*S EENTRO = -0.00109862
eigenvalues EBANDS = -2490.45665054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.48369821 eV
energy without entropy = -375.48259959 energy(sigma->0) = -375.48333201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10531
total energy-change (2. order) :-0.6329671E+01 (-0.1382540E+00)
number of electron 674.0000014 magnetization 50.2410439
augmentation part 200.9064788 magnetization 35.3133914
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.316153 electrons x Angstroem
Tr[quadrupol] -14423.265800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002924 eV
added-field ion interaction 17.763407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17519E+01 rms(broyden)= 0.17518E+01
rms(prec ) = 0.21810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
1.9408 0.9440 0.9440 0.7009 0.7009 0.4161 0.4161 0.1253 0.2509 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.41275369
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403116.43088592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.94154470
PAW double counting = 62575.84039351 -60958.69947469
entropy T*S EENTRO = -0.01606123
eigenvalues EBANDS = -2502.17958627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81336892 eV
energy without entropy = -381.79730769 energy(sigma->0) = -381.80801517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.1974358E+01 (-0.1649505E+00)
number of electron 674.0000014 magnetization 48.2080944
augmentation part 200.4202280 magnetization 32.3608837
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.176176 electrons x Angstroem
Tr[quadrupol] -14425.774508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000908 eV
added-field ion interaction 5.693523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11822E+01 rms(broyden)= 0.11822E+01
rms(prec ) = 0.14638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6839
1.6091 1.6091 0.9550 0.7170 0.7170 0.5514 0.3789 0.3789 0.1253 0.2759
0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.34488581
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403205.21654905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.64010758
PAW double counting = 62452.64554189 -60832.18642268
entropy T*S EENTRO = -0.00177407
eigenvalues EBANDS = -2405.33146396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.78772717 eV
energy without entropy = -383.78595311 energy(sigma->0) = -383.78713582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10847
total energy-change (2. order) :-0.3919540E+01 (-0.1359868E+00)
number of electron 674.0000014 magnetization 45.4346882
augmentation part 200.1056460 magnetization 30.2557415
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.096398 electrons x Angstroem
Tr[quadrupol] -14428.243254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 2.252467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84493E+00 rms(broyden)= 0.84490E+00
rms(prec ) = 0.95093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
1.9652 1.9652 1.0732 0.6664 0.6664 0.6931 0.3805 0.3805 0.1253 0.2882
0.2552 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90446621
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403268.94690866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.53140832
PAW double counting = 62383.67608372 -60761.75165448
entropy T*S EENTRO = -0.00018441
eigenvalues EBANDS = -2340.43842493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.70726693 eV
energy without entropy = -387.70708252 energy(sigma->0) = -387.70720546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10761
total energy-change (2. order) :-0.4405563E+01 (-0.1006736E+00)
number of electron 674.0000014 magnetization 43.0632227
augmentation part 200.1538816 magnetization 28.5781786
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.063469 electrons x Angstroem
Tr[quadrupol] -14428.420934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction 3.187348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70759E+00 rms(broyden)= 0.70757E+00
rms(prec ) = 0.83152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
2.1894 2.0323 1.1202 0.6912 0.6912 0.7236 0.4025 0.4025 0.1253 0.3866
0.2785 0.2785 0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83950123
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403271.26395278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.24640148
PAW double counting = 62371.47058479 -60749.98637388
entropy T*S EENTRO = -0.00362109
eigenvalues EBANDS = -2339.73331729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.11283025 eV
energy without entropy = -392.10920916 energy(sigma->0) = -392.11162322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10974
total energy-change (2. order) :-0.3189407E+01 (-0.8674322E-01)
number of electron 674.0000014 magnetization 40.1020202
augmentation part 200.3201403 magnetization 26.5695429
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.137895 electrons x Angstroem
Tr[quadrupol] -14427.447563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000556 eV
added-field ion interaction 7.747815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80937E+00 rms(broyden)= 0.80936E+00
rms(prec ) = 0.97685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7483
2.4319 2.0866 0.9584 0.9584 0.7535 0.7535 0.3921 0.3921 0.4512 0.4512
0.1253 0.2727 0.2487 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.39953004
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403237.76571562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.04161163
PAW double counting = 62351.96629708 -60731.20614983
entropy T*S EENTRO = -0.01065111
eigenvalues EBANDS = -2378.04510677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.30223726 eV
energy without entropy = -395.29158616 energy(sigma->0) = -395.29868689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11502
total energy-change (2. order) :-0.2923583E+01 (-0.1130177E+00)
number of electron 674.0000014 magnetization 38.4184780
augmentation part 200.4726979 magnetization 26.1410058
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.259162 electrons x Angstroem
Tr[quadrupol] -14426.705376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001965 eV
added-field ion interaction 14.561328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75426E+00 rms(broyden)= 0.75425E+00
rms(prec ) = 0.87026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
2.5790 1.9976 1.0420 1.0420 0.7605 0.7605 0.5794 0.5794 0.3839 0.3839
0.1253 0.2957 0.2689 0.2580 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.21163375
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403204.30503003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.04568538
PAW double counting = 62237.11961335 -60616.05181726
entropy T*S EENTRO = -0.01585619
eigenvalues EBANDS = -2419.54799687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.22582057 eV
energy without entropy = -398.20996438 energy(sigma->0) = -398.22053517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) :-0.1593059E+01 (-0.3625606E-01)
number of electron 674.0000014 magnetization 36.1039413
augmentation part 200.4754483 magnetization 24.4859952
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.303666 electrons x Angstroem
Tr[quadrupol] -14426.497690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002698 eV
added-field ion interaction 17.061844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76048E+00 rms(broyden)= 0.76048E+00
rms(prec ) = 0.87557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7857
2.8931 1.9532 1.3492 1.3492 0.6909 0.6909 0.7118 0.7118 0.3909 0.3909
0.1253 0.3470 0.2744 0.2617 0.1995 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.71141736
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403195.60741713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.96491372
PAW double counting = 62199.15714325 -60577.91121505
entropy T*S EENTRO = -0.01393908
eigenvalues EBANDS = -2431.43772979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.81887943 eV
energy without entropy = -399.80494035 energy(sigma->0) = -399.81423307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.2009235E+01 (-0.5224020E-01)
number of electron 674.0000014 magnetization 31.0610605
augmentation part 200.4226771 magnetization 20.2270018
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.334305 electrons x Angstroem
Tr[quadrupol] -14426.471956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003270 eV
added-field ion interaction 18.783325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77213E+00 rms(broyden)= 0.77213E+00
rms(prec ) = 0.89433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8922
4.4242 2.2056 1.4599 1.4599 0.7088 0.7088 0.7507 0.6492 0.6492 0.3891
0.3891 0.1253 0.3252 0.2703 0.2570 0.2000 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.43232653
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403192.57934923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.58242092
PAW double counting = 62164.04302558 -60542.62391290
entropy T*S EENTRO = -0.01254047
eigenvalues EBANDS = -2436.98803263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.82811489 eV
energy without entropy = -401.81557443 energy(sigma->0) = -401.82393474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12893
total energy-change (2. order) :-0.3567509E+01 (-0.1683008E+00)
number of electron 674.0000014 magnetization 27.0158525
augmentation part 200.2975706 magnetization 18.0406567
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.328203 electrons x Angstroem
Tr[quadrupol] -14427.296585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003151 eV
added-field ion interaction 16.482013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59532E+00 rms(broyden)= 0.59531E+00
rms(prec ) = 0.63856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9531
5.6947 2.2583 1.5341 1.5341 0.7213 0.7213 0.7313 0.7313 0.6916 0.3875
0.3875 0.4072 0.1253 0.3076 0.2742 0.2548 0.2010 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.13113284
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403201.35108205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.00157109
PAW double counting = 62034.55733536 -60412.37741588
entropy T*S EENTRO = -0.02044791
eigenvalues EBANDS = -2427.65466466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.39562391 eV
energy without entropy = -405.37517600 energy(sigma->0) = -405.38880794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12283
total energy-change (2. order) :-0.3487148E+01 (-0.9078961E-01)
number of electron 674.0000014 magnetization 24.8416327
augmentation part 200.2022537 magnetization 17.4776355
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.239432 electrons x Angstroem
Tr[quadrupol] -14428.433170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001677 eV
added-field ion interaction 11.309643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48318E+00 rms(broyden)= 0.48317E+00
rms(prec ) = 0.48927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9399
6.0728 2.2626 1.5633 1.5633 0.7233 0.7233 0.7806 0.7806 0.5952 0.3859
0.3859 0.3976 0.1253 0.2946 0.2946 0.2580 0.2580 0.2001 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.96023709
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403215.30298050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10541864
PAW double counting = 61928.51371740 -60305.72145643
entropy T*S EENTRO = -0.02784348
eigenvalues EBANDS = -2409.72781183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.88277182 eV
energy without entropy = -408.85492834 energy(sigma->0) = -408.87349066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11135
total energy-change (2. order) :-0.1857297E+01 (-0.2331077E-01)
number of electron 674.0000014 magnetization 23.7420427
augmentation part 200.1589711 magnetization 17.4189217
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.167258 electrons x Angstroem
Tr[quadrupol] -14429.150225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000818 eV
added-field ion interaction 7.900495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48068E+00 rms(broyden)= 0.48068E+00
rms(prec ) = 0.48481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
6.1189 2.2678 1.5676 1.5676 0.7238 0.7238 0.7814 0.7814 0.5964 0.3850
0.3850 0.3759 0.1253 0.2815 0.2815 0.2577 0.2577 0.1986 0.1949 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.55194793
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403223.37784918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47730363
PAW double counting = 61891.18390633 -60268.24304596
entropy T*S EENTRO = -0.03215325
eigenvalues EBANDS = -2398.61812601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.74006920 eV
energy without entropy = -410.70791595 energy(sigma->0) = -410.72935145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10537
total energy-change (2. order) :-0.6103022E+00 (-0.5693414E-02)
number of electron 674.0000014 magnetization 22.9079043
augmentation part 200.1491254 magnetization 17.1519944
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.134850 electrons x Angstroem
Tr[quadrupol] -14429.354392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000532 eV
added-field ion interaction 5.162678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49043E+00 rms(broyden)= 0.49042E+00
rms(prec ) = 0.49408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8785
5.9821 2.2420 1.5541 1.5541 0.7229 0.7229 0.7905 0.7905 0.4138 0.5538
0.3875 0.3875 0.3818 0.3677 0.3677 0.1253 0.2650 0.2576 0.1980 0.1980
0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.81441730
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403226.22207219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93278532
PAW double counting = 61875.10278288 -60252.11544399
entropy T*S EENTRO = -0.03238907
eigenvalues EBANDS = -2393.14839890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35037136 eV
energy without entropy = -411.31798229 energy(sigma->0) = -411.33957500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10725
total energy-change (2. order) :-0.2513757E+00 (-0.2820017E-02)
number of electron 674.0000014 magnetization 24.0648744
augmentation part 200.1410104 magnetization 18.7545175
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.112092 electrons x Angstroem
Tr[quadrupol] -14429.618464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction 3.622509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50025E+00 rms(broyden)= 0.50025E+00
rms(prec ) = 0.50368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
5.7690 2.2034 1.3692 1.5232 1.5232 0.7233 0.7233 0.8088 0.8088 0.5587
0.5587 0.5515 0.3900 0.3900 0.1253 0.3318 0.2773 0.2773 0.2540 0.2009
0.1927 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.27441225
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403228.38388029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.71936618
PAW double counting = 61861.04841469 -60237.99809309
entropy T*S EENTRO = -0.03140980
eigenvalues EBANDS = -2389.54850435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60174710 eV
energy without entropy = -411.57033730 energy(sigma->0) = -411.59127717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10409
total energy-change (2. order) : 0.2538532E+00 (-0.2223447E-02)
number of electron 674.0000014 magnetization 27.5917559
augmentation part 200.1562577 magnetization 21.6026057
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.138772 electrons x Angstroem
Tr[quadrupol] -14429.274196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000563 eV
added-field ion interaction 5.312830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48388E+00 rms(broyden)= 0.48388E+00
rms(prec ) = 0.48838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
5.8575 2.9529 2.2745 1.4829 1.4829 1.0361 1.0361 0.7152 0.7152 0.6823
0.6455 0.6455 0.3887 0.3887 0.1253 0.3586 0.3154 0.2748 0.2553 0.2553
0.2008 0.1926 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.96453769
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403225.13033662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95346391
PAW double counting = 61878.65216070 -60255.69915425
entropy T*S EENTRO = -0.03227133
eigenvalues EBANDS = -2394.37424127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34789387 eV
energy without entropy = -411.31562254 energy(sigma->0) = -411.33713676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14515
total energy-change (2. order) :-0.3369558E+00 (-0.1971311E-01)
number of electron 674.0000014 magnetization 30.0667701
augmentation part 200.2121513 magnetization 21.7357880
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.179074 electrons x Angstroem
Tr[quadrupol] -14428.828940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000938 eV
added-field ion interaction 5.787189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51086E+00 rms(broyden)= 0.51084E+00
rms(prec ) = 0.56973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
6.0328 4.7500 2.3703 1.4826 1.4826 1.1845 1.1845 0.7148 0.7148 0.6883
0.6883 0.6399 0.3888 0.3888 0.4687 0.1253 0.3227 0.3227 0.2696 0.2577
0.2466 0.2008 0.1925 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.43852156
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403215.58490724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09439578
PAW double counting = 61878.91112951 -60255.95178172
entropy T*S EENTRO = -0.01331648
eigenvalues EBANDS = -2404.89683836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68484964 eV
energy without entropy = -411.67153316 energy(sigma->0) = -411.68041081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13858
total energy-change (2. order) :-0.2996389E+00 (-0.1145884E-01)
number of electron 674.0000014 magnetization 32.5679313
augmentation part 200.2101625 magnetization 23.2801540
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.206538 electrons x Angstroem
Tr[quadrupol] -14428.354754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001248 eV
added-field ion interaction 6.674739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60355E+00 rms(broyden)= 0.60354E+00
rms(prec ) = 0.68267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
5.8682 5.8549 2.4129 1.5127 1.5127 1.1738 1.1738 0.7153 0.7153 0.7118
0.7118 0.5968 0.5063 0.3889 0.3889 0.1253 0.3242 0.3242 0.2642 0.2642
0.2472 0.2008 0.1926 0.1687 0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.32576212
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403205.50844989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.17297397
PAW double counting = 61890.72351487 -60267.81868081
entropy T*S EENTRO = -0.01322070
eigenvalues EBANDS = -2416.18433539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.98448853 eV
energy without entropy = -411.97126782 energy(sigma->0) = -411.98008163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11163
total energy-change (2. order) : 0.2742831E+00 (-0.3546854E-02)
number of electron 674.0000014 magnetization 27.3052857
augmentation part 200.2184651 magnetization 17.3583117
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.266258 electrons x Angstroem
Tr[quadrupol] -14427.561265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002074 eV
added-field ion interaction 8.604712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65637E+00 rms(broyden)= 0.65637E+00
rms(prec ) = 0.72503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
6.6412 3.7105 2.3226 1.4980 1.4980 1.2424 1.2424 0.6148 0.7158 0.7158
0.7085 0.7085 0.5772 0.5772 0.3889 0.3889 0.1253 0.3377 0.3196 0.2681
0.2618 0.2506 0.2008 0.1925 0.2121 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.25490895
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403193.16779726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62581783
PAW double counting = 61917.02769044 -60294.28163105
entropy T*S EENTRO = -0.01017018
eigenvalues EBANDS = -2430.47697144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.71020541 eV
energy without entropy = -411.70003523 energy(sigma->0) = -411.70681535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13445
total energy-change (2. order) :-0.4898644E+00 (-0.1423298E-01)
number of electron 674.0000014 magnetization 21.2190209
augmentation part 200.1922738 magnetization 12.7285777
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.114645 electrons x Angstroem
Tr[quadrupol] -14429.479175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction 3.362964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57790E+00 rms(broyden)= 0.57790E+00
rms(prec ) = 0.67253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0340
8.2834 2.0627 2.0627 2.2115 1.5905 1.5905 1.2940 1.2940 0.7170 0.7170
0.7298 0.7298 0.5774 0.5774 0.3889 0.3889 0.1253 0.3709 0.3505 0.3211
0.2729 0.2537 0.2499 0.2008 0.1926 0.1972 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.01484990
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403221.88690349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90002122
PAW double counting = 61870.71740553 -60247.69891878
entropy T*S EENTRO = -0.01059898
eigenvalues EBANDS = -2396.55387247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20006977 eV
energy without entropy = -412.18947079 energy(sigma->0) = -412.19653678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14597
total energy-change (2. order) :-0.1585631E+00 (-0.2684350E-01)
number of electron 674.0000014 magnetization 12.0046438
augmentation part 200.0867551 magnetization 6.1517530
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.099679 electrons x Angstroem
Tr[quadrupol] -14432.016549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -2.626547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59455E+00 rms(broyden)= 0.59454E+00
rms(prec ) = 0.68533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
12.5707 2.2674 2.2674 2.1784 1.7464 1.7464 1.2951 1.2951 0.7178 0.7178
0.7736 0.7736 0.6213 0.5783 0.5783 0.3888 0.3888 0.1253 0.3573 0.3206
0.2916 0.2707 0.2559 0.2444 0.2008 0.1681 0.1923 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02543358
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403259.59559585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56402195
PAW double counting = 61846.00353936 -60222.84885793
entropy T*S EENTRO = -0.02345154
eigenvalues EBANDS = -2352.80166976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.35863289 eV
energy without entropy = -412.33518135 energy(sigma->0) = -412.35081571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15351
total energy-change (2. order) :-0.6904889E+00 (-0.4177263E-01)
number of electron 674.0000014 magnetization 6.0255395
augmentation part 199.9964997 magnetization 4.0068847
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.382235 electrons x Angstroem
Tr[quadrupol] -14435.258017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004274 eV
added-field ion interaction -7.791016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54206E+00 rms(broyden)= 0.54203E+00
rms(prec ) = 0.57975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
15.2264 2.2312 2.2312 2.1858 1.8349 1.8349 1.2303 1.2303 0.7184 0.7184
0.7858 0.7858 0.6293 0.5776 0.5776 0.3888 0.3888 0.4046 0.1253 0.3178
0.3178 0.2783 0.2783 0.2552 0.2466 0.2008 0.1681 0.1921 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.85698065
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403296.40101728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63018249
PAW double counting = 61784.69553378 -60161.44931950
entropy T*S EENTRO = -0.00149165
eigenvalues EBANDS = -2310.69793756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04912177 eV
energy without entropy = -413.04763012 energy(sigma->0) = -413.04862455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13447
total energy-change (2. order) :-0.1164017E+01 (-0.1224627E-01)
number of electron 674.0000014 magnetization 5.7420635
augmentation part 199.9991241 magnetization 4.7293098
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.487806 electrons x Angstroem
Tr[quadrupol] -14436.317653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006961 eV
added-field ion interaction -27.407951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40345E+00 rms(broyden)= 0.40344E+00
rms(prec ) = 0.46598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
15.2283 2.2310 2.2310 2.1833 1.8382 1.8382 1.2271 1.2271 0.7184 0.7184
0.7858 0.7858 0.6293 0.5752 0.5752 0.3888 0.3888 0.4024 0.1253 0.3152
0.3152 0.2785 0.2785 0.2550 0.2471 0.2008 0.1921 0.1921 0.1681 0.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.23735889
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403316.58518159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42065833
PAW double counting = 61736.62944073 -60113.34894989
entropy T*S EENTRO = 0.01420802
eigenvalues EBANDS = -2270.89862050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21313870 eV
energy without entropy = -414.22734672 energy(sigma->0) = -414.21787471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10429
total energy-change (2. order) :-0.2774376E+00 (-0.3672264E-03)
number of electron 674.0000014 magnetization 5.7998326
augmentation part 199.9995628 magnetization 4.8288717
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.472127 electrons x Angstroem
Tr[quadrupol] -14435.877145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006521 eV
added-field ion interaction -34.978881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39780E+00 rms(broyden)= 0.39780E+00
rms(prec ) = 0.46720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
15.0449 2.2815 2.2815 2.1212 1.8575 1.8575 1.2139 1.2139 0.7189 0.7189
0.7791 0.7791 0.4902 0.4902 0.6312 0.5640 0.5640 0.3887 0.3887 0.1253
0.3699 0.3205 0.3076 0.2721 0.2721 0.2550 0.2448 0.2008 0.1681 0.1920
0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.66686934
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403316.43369637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14015460
PAW double counting = 61738.63146579 -60115.39291421
entropy T*S EENTRO = 0.01285941
eigenvalues EBANDS = -2263.43326213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49057626 eV
energy without entropy = -414.50343567 energy(sigma->0) = -414.49486273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10470
total energy-change (2. order) :-0.6289888E-01 (-0.3546841E-03)
number of electron 674.0000014 magnetization 5.2247227
augmentation part 200.0103961 magnetization 4.2666543
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.468859 electrons x Angstroem
Tr[quadrupol] -14435.510058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006431 eV
added-field ion interaction -38.933455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36692E+00 rms(broyden)= 0.36692E+00
rms(prec ) = 0.42010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
16.4023 2.4638 2.4638 1.9978 1.9978 1.7156 1.2449 1.2449 1.0352 1.0352
0.7169 0.7169 0.7692 0.7692 0.6302 0.5856 0.5856 0.3888 0.3888 0.1253
0.3868 0.3291 0.3291 0.2833 0.2724 0.2556 0.2450 0.1681 0.2008 0.1951
0.1924 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.71238456
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403311.23158899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02871726
PAW double counting = 61749.73198730 -60126.64875959
entropy T*S EENTRO = 0.01256028
eigenvalues EBANDS = -2264.47672327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55347514 eV
energy without entropy = -414.56603542 energy(sigma->0) = -414.55766190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15096
total energy-change (2. order) :-0.4442963E+00 (-0.5737991E-02)
number of electron 674.0000014 magnetization 3.5908329
augmentation part 200.0895753 magnetization 2.7587334
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.505993 electrons x Angstroem
Tr[quadrupol] -14434.577796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007490 eV
added-field ion interaction -43.526675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27391E+00 rms(broyden)= 0.27391E+00
rms(prec ) = 0.29247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
19.2731 2.3626 2.3626 2.1466 2.1466 1.5986 1.2940 1.2940 1.0922 1.0922
0.7173 0.7173 0.7844 0.7844 0.6124 0.6124 0.6274 0.3888 0.3888 0.4666
0.1253 0.3336 0.3336 0.3010 0.2740 0.2678 0.2553 0.2441 0.2008 0.1919
0.1918 0.1681 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.11810557
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403282.64331318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33238974
PAW double counting = 61795.90406395 -60173.65823029
entropy T*S EENTRO = 0.00881403
eigenvalues EBANDS = -2287.37754856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99777144 eV
energy without entropy = -415.00658547 energy(sigma->0) = -415.00070945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13315
total energy-change (2. order) :-0.1342377E+00 (-0.2048548E-02)
number of electron 674.0000014 magnetization 3.1769795
augmentation part 200.1117053 magnetization 2.6319305
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.558250 electrons x Angstroem
Tr[quadrupol] -14435.839792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009117 eV
added-field ion interaction -26.369092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20113E+00 rms(broyden)= 0.20112E+00
rms(prec ) = 0.21407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3443
20.4844 2.2857 2.2857 2.2395 2.2395 1.5704 1.3697 1.3697 1.1127 1.1127
0.7173 0.7173 0.7950 0.7950 0.6348 0.6348 0.6300 0.3888 0.3888 0.4254
0.4254 0.1253 0.3715 0.3164 0.3074 0.2686 0.2686 0.2550 0.2444 0.2008
0.1920 0.1917 0.1681 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.27406231
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403277.51216714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06791187
PAW double counting = 61801.35483414 -60179.35069118
entropy T*S EENTRO = 0.00541092
eigenvalues EBANDS = -2309.28931735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13200913 eV
energy without entropy = -415.13742005 energy(sigma->0) = -415.13381277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10988
total energy-change (2. order) :-0.1659559E+00 (-0.5506415E-03)
number of electron 674.0000014 magnetization 2.8317701
augmentation part 200.1024920 magnetization 2.3763778
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.554599 electrons x Angstroem
Tr[quadrupol] -14436.435415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008998 eV
added-field ion interaction -16.268410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17919E+00 rms(broyden)= 0.17919E+00
rms(prec ) = 0.19587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
21.2672 2.1854 2.1854 2.3736 2.3736 1.5728 1.5728 1.5059 1.0680 1.0680
0.7167 0.7167 0.7578 0.7578 0.7092 0.7092 0.6414 0.5234 0.5234 0.3888
0.3888 0.1253 0.3687 0.3280 0.3280 0.2853 0.2723 0.2554 0.2455 0.2381
0.2008 0.1920 0.1916 0.1681 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.37486311
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403276.14449203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85765648
PAW double counting = 61813.32807069 -60191.42082541
entropy T*S EENTRO = 0.00453453
eigenvalues EBANDS = -2320.61571968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29796501 eV
energy without entropy = -415.30249953 energy(sigma->0) = -415.29947651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12001
total energy-change (2. order) :-0.2671944E+00 (-0.9521763E-03)
number of electron 674.0000014 magnetization 2.2607632
augmentation part 200.1082588 magnetization 1.8923345
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.495593 electrons x Angstroem
Tr[quadrupol] -14435.542339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007185 eV
added-field ion interaction -26.366817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18946E+00 rms(broyden)= 0.18946E+00
rms(prec ) = 0.22761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
21.7896 2.4393 2.4393 2.1120 2.1120 1.6935 1.6935 1.4783 1.0255 1.0255
0.7160 0.7160 0.7839 0.7839 0.7392 0.7392 0.6402 0.5337 0.5337 0.3888
0.3888 0.4029 0.1253 0.3329 0.3312 0.2926 0.2721 0.2555 0.2555 0.2436
0.2008 0.1922 0.1915 0.1976 0.1681 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.27826816
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403264.65691184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.49721284
PAW double counting = 61832.05700084 -60210.36415341
entropy T*S EENTRO = 0.00398224
eigenvalues EBANDS = -2321.69850553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56515940 eV
energy without entropy = -415.56914163 energy(sigma->0) = -415.56648681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11531
total energy-change (2. order) :-0.3564778E-01 (-0.6830398E-03)
number of electron 674.0000014 magnetization 1.6190952
augmentation part 200.1247108 magnetization 1.3691278
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.474361 electrons x Angstroem
Tr[quadrupol] -14434.993616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006583 eV
added-field ion interaction -29.483102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15268E+00 rms(broyden)= 0.15268E+00
rms(prec ) = 0.18530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
22.3850 2.4269 2.4269 2.0522 2.0522 1.7909 1.7909 1.5680 0.9690 0.9690
0.8199 0.8199 0.7148 0.7148 0.8064 0.8064 0.5867 0.5867 0.6124 0.5093
0.3888 0.3888 0.1253 0.3462 0.3462 0.3171 0.2882 0.2716 0.2561 0.2480
0.2449 0.2008 0.1919 0.1919 0.1681 0.1736 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.16258645
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403251.27978703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35155705
PAW double counting = 61840.90742486 -60219.39660395
entropy T*S EENTRO = 0.00235916
eigenvalues EBANDS = -2331.66629102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60080717 eV
energy without entropy = -415.60316634 energy(sigma->0) = -415.60159356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10767
total energy-change (2. order) :-0.5899152E-01 (-0.3980426E-03)
number of electron 674.0000014 magnetization 0.7350158
augmentation part 200.1426641 magnetization 0.6032896
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.470480 electrons x Angstroem
Tr[quadrupol] -14434.541183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006476 eV
added-field ion interaction -30.645672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11310E+00 rms(broyden)= 0.11310E+00
rms(prec ) = 0.12794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
22.9067 2.5127 2.5127 2.0328 2.0328 1.7789 1.7789 1.7925 0.9233 0.9233
1.0101 1.0101 0.7164 0.7164 0.7962 0.7962 0.5940 0.5940 0.6103 0.3888
0.3888 0.4426 0.4426 0.1253 0.3708 0.3246 0.3246 0.2853 0.2717 0.2558
0.2453 0.2439 0.2008 0.1920 0.1916 0.1730 0.1681 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.00012299
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403238.98431038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21525361
PAW double counting = 61835.34953398 -60213.87386663
entropy T*S EENTRO = 0.00168418
eigenvalues EBANDS = -2342.68616374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65979870 eV
energy without entropy = -415.66148287 energy(sigma->0) = -415.66036009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11931
total energy-change (2. order) :-0.1645704E+00 (-0.8245665E-03)
number of electron 674.0000014 magnetization 0.4234843
augmentation part 200.1689456 magnetization 0.4665661
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.447262 electrons x Angstroem
Tr[quadrupol] -14433.738643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005852 eV
added-field ion interaction -29.133284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84558E-01 rms(broyden)= 0.84556E-01
rms(prec ) = 0.89326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
23.1933 2.8054 2.8054 2.0368 2.0368 1.8100 1.7686 1.7686 1.1067 1.1067
0.9655 0.9655 0.7167 0.7167 0.7787 0.7787 0.6364 0.5827 0.5827 0.5638
0.5638 0.3888 0.3888 0.1253 0.3757 0.3441 0.3226 0.2946 0.2733 0.2733
0.2557 0.2444 0.2444 0.2008 0.1920 0.1917 0.1681 0.1729 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.51313511
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403214.85533513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93345943
PAW double counting = 61835.77140618 -60214.36875601
entropy T*S EENTRO = 0.00139617
eigenvalues EBANDS = -2368.13762212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82436907 eV
energy without entropy = -415.82576524 energy(sigma->0) = -415.82483446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11792
total energy-change (2. order) :-0.1522945E+00 (-0.7154205E-03)
number of electron 674.0000014 magnetization 0.3044274
augmentation part 200.1848919 magnetization 0.4194524
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.389705 electrons x Angstroem
Tr[quadrupol] -14432.848508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004443 eV
added-field ion interaction -23.058756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71127E-01 rms(broyden)= 0.71126E-01
rms(prec ) = 0.75052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
23.4602 3.0672 3.0672 2.0439 2.0439 1.8563 1.8563 1.4444 1.2659 1.2659
0.9888 0.9888 0.7163 0.7163 0.7829 0.7829 0.6493 0.6493 0.6337 0.5995
0.5995 0.3888 0.3888 0.4816 0.1253 0.3464 0.3464 0.3201 0.2896 0.2716
0.2664 0.2555 0.2435 0.2428 0.2008 0.1920 0.1916 0.1681 0.1728 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.58907185
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403186.79148279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67383777
PAW double counting = 61854.35681113 -60233.09209901
entropy T*S EENTRO = 0.00130268
eigenvalues EBANDS = -2402.03205251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97666359 eV
energy without entropy = -415.97796627 energy(sigma->0) = -415.97709781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11386
total energy-change (2. order) :-0.5496848E-01 (-0.4915779E-03)
number of electron 674.0000014 magnetization 0.2255058
augmentation part 200.2026192 magnetization 0.3594950
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.323308 electrons x Angstroem
Tr[quadrupol] -14431.940641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003058 eV
added-field ion interaction -18.165433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62821E-01 rms(broyden)= 0.62819E-01
rms(prec ) = 0.64448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3552
23.5972 3.6343 2.6825 2.0480 2.0480 1.9389 1.9389 1.4399 1.4399 0.9674
0.9674 1.0394 0.8345 0.8345 0.7161 0.7161 0.7157 0.7157 0.5920 0.5920
0.5884 0.5884 0.3888 0.3888 0.1253 0.3783 0.3572 0.3245 0.3140 0.2882
0.2717 0.2560 0.2560 0.2429 0.2429 0.2008 0.1920 0.1916 0.1681 0.1729
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.48378006
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403161.65638430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53328366
PAW double counting = 61868.68475058 -60247.52359513
entropy T*S EENTRO = 0.00129920
eigenvalues EBANDS = -2431.87271344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03163206 eV
energy without entropy = -416.03293126 energy(sigma->0) = -416.03206513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11279
total energy-change (2. order) :-0.5175771E-01 (-0.4024726E-03)
number of electron 674.0000014 magnetization 0.3831792
augmentation part 200.2211423 magnetization 0.5028425
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.261102 electrons x Angstroem
Tr[quadrupol] -14431.031984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001994 eV
added-field ion interaction -13.112269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49531E-01 rms(broyden)= 0.49529E-01
rms(prec ) = 0.50331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
23.6394 4.2137 2.0512 2.0512 2.0419 2.0419 1.7063 1.7063 1.7162 1.0653
1.0653 0.9112 0.9112 0.7163 0.7163 0.8139 0.8139 0.8391 0.5981 0.5981
0.5893 0.5562 0.5562 0.3888 0.3888 0.1253 0.3523 0.3523 0.3214 0.3050
0.2851 0.2719 0.2559 0.2519 0.2421 0.2421 0.2008 0.1920 0.1916 0.1681
0.1728 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.53800768
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403137.80392964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41624493
PAW double counting = 61872.75253899 -60251.61957834
entropy T*S EENTRO = 0.00098702
eigenvalues EBANDS = -2460.68560771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08338977 eV
energy without entropy = -416.08437679 energy(sigma->0) = -416.08371878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11805
total energy-change (2. order) :-0.6183259E-01 (-0.4986893E-03)
number of electron 674.0000014 magnetization 0.7765648
augmentation part 200.2339956 magnetization 0.8166393
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.190142 electrons x Angstroem
Tr[quadrupol] -14429.876954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001058 eV
added-field ion interaction -8.414112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43990E-01 rms(broyden)= 0.43988E-01
rms(prec ) = 0.48787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
23.6167 5.0925 2.5439 2.5439 2.0538 2.0538 1.6988 1.6988 1.2865 1.2865
1.2153 0.9297 0.9297 0.8367 0.8367 0.7164 0.7164 0.8330 0.6156 0.6156
0.6118 0.5722 0.5722 0.3888 0.3888 0.3958 0.1253 0.3504 0.3370 0.3198
0.2916 0.2799 0.2717 0.2558 0.2483 0.2423 0.2423 0.2008 0.1920 0.1916
0.1681 0.1728 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.23710166
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403111.89320376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30852933
PAW double counting = 61874.18513643 -60253.02324740
entropy T*S EENTRO = 0.00029738
eigenvalues EBANDS = -2491.27778331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14522236 eV
energy without entropy = -416.14551974 energy(sigma->0) = -416.14532149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12587
total energy-change (2. order) :-0.6668437E-01 (-0.8775017E-03)
number of electron 674.0000014 magnetization 0.7884986
augmentation part 200.2428971 magnetization 0.6826518
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.093374 electrons x Angstroem
Tr[quadrupol] -14428.270555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction -2.739002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65333E-01 rms(broyden)= 0.65331E-01
rms(prec ) = 0.78547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
23.5627 6.6609 2.9580 2.9580 2.0568 2.0568 1.6365 1.6365 1.4794 1.4794
1.0443 1.0443 0.9409 0.9409 0.8441 0.8441 0.7163 0.7163 0.6654 0.6654
0.6047 0.6047 0.5731 0.5731 0.3888 0.3888 0.1253 0.3699 0.3496 0.3264
0.3203 0.2905 0.2718 0.2739 0.2557 0.2473 0.2414 0.2414 0.2008 0.1920
0.1916 0.1681 0.1728 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.91301357
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403078.43076700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20443426
PAW double counting = 61877.33409045 -60256.12704774
entropy T*S EENTRO = -0.00005585
eigenvalues EBANDS = -2530.42352171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21190673 eV
energy without entropy = -416.21185088 energy(sigma->0) = -416.21188812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11876
total energy-change (2. order) :-0.1042106E+00 (-0.6016733E-03)
number of electron 674.0000014 magnetization 0.2636887
augmentation part 200.2416126 magnetization 0.0945540
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.037179 electrons x Angstroem
Tr[quadrupol] -14427.132937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -0.757818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64061E-01 rms(broyden)= 0.64059E-01
rms(prec ) = 0.75517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
23.7853 6.4691 2.8490 1.8170 1.8170 2.0367 1.7766 1.7766 1.1340 1.1340
0.9798 0.9798 0.9040 0.8311 0.8311 0.5996 0.5996 0.6474 0.5697 0.5697
0.5425 0.4123 0.1101 0.3710 0.3326 0.3326 0.3127 0.3127 0.2912 0.1667
0.1682 0.1730 0.2013 0.1918 0.1920 0.2688 0.2551 0.2412 0.2412 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89441205
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403057.35346811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08574520
PAW double counting = 61875.28512705 -60254.03171170
entropy T*S EENTRO = 0.00010120
eigenvalues EBANDS = -2553.51427030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31611730 eV
energy without entropy = -416.31621850 energy(sigma->0) = -416.31615103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11961
total energy-change (2. order) : 0.3203932E-01 (-0.6349369E-03)
number of electron 674.0000014 magnetization 0.2100835
augmentation part 200.2200723 magnetization 0.1487936
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.108140 electrons x Angstroem
Tr[quadrupol] -14428.162432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -2.526834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26318E-01 rms(broyden)= 0.26315E-01
rms(prec ) = 0.27786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
23.6743 6.9006 2.9788 1.8192 1.8192 1.9317 1.7328 1.7328 0.9769 0.9769
1.0858 1.0858 1.0919 0.8315 0.8315 0.6145 0.6145 0.6685 0.5744 0.5744
0.5412 0.1059 0.3948 0.3948 0.3437 0.3437 0.3161 0.3161 0.2981 0.2981
0.1667 0.1682 0.1727 0.2013 0.1917 0.1921 0.2726 0.2549 0.2410 0.2410
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12509491
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403080.70476584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18457271
PAW double counting = 61862.54618924 -60241.20184734
entropy T*S EENTRO = 0.00045415
eigenvalues EBANDS = -2528.55172311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28407797 eV
energy without entropy = -416.28453212 energy(sigma->0) = -416.28422935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10585
total energy-change (2. order) :-0.3086524E-01 (-0.9285845E-04)
number of electron 674.0000014 magnetization 0.1670741
augmentation part 200.2189603 magnetization 0.1264123
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.109375 electrons x Angstroem
Tr[quadrupol] -14428.119515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -2.555690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20118E-01 rms(broyden)= 0.20118E-01
rms(prec ) = 0.22421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
23.6904 7.2900 2.9874 1.8191 1.8191 1.7432 1.7432 1.7530 1.1441 1.1441
0.9531 0.9531 1.1493 0.8163 0.8163 0.7843 0.7843 0.7373 0.5236 0.5236
0.5761 0.5761 0.5682 0.1174 0.3617 0.3617 0.3329 0.3187 0.1666 0.1681
0.1732 0.2013 0.1916 0.1921 0.2998 0.2871 0.2786 0.2582 0.2582 0.2408
0.2408 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.09623049
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403080.40885351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15880524
PAW double counting = 61864.20773382 -60242.86999172
entropy T*S EENTRO = 0.00061523
eigenvalues EBANDS = -2528.81743007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31494321 eV
energy without entropy = -416.31555844 energy(sigma->0) = -416.31514829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.2393486E-01 (-0.1017749E-03)
number of electron 674.0000014 magnetization 0.0508763
augmentation part 200.2151899 magnetization 0.0267806
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.117243 electrons x Angstroem
Tr[quadrupol] -14428.132156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction -2.739539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15937E-01 rms(broyden)= 0.15936E-01
rms(prec ) = 0.17622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
23.8153 8.1682 2.9867 1.8259 1.8259 1.9617 1.9617 1.7286 1.2956 1.2956
0.9486 0.9486 1.0983 1.0983 0.8275 0.8275 0.5356 0.5356 0.6674 0.6674
0.5932 0.5932 0.5940 0.1204 0.3967 0.3564 0.3549 0.3255 0.1735 0.1666
0.1681 0.1916 0.1922 0.2012 0.3120 0.2913 0.2820 0.2596 0.2596 0.2599
0.2405 0.2405 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.91233006
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403081.47128797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14121230
PAW double counting = 61867.31546133 -60245.99144712
entropy T*S EENTRO = 0.00053581
eigenvalues EBANDS = -2527.56362978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33887807 eV
energy without entropy = -416.33941388 energy(sigma->0) = -416.33905668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11572
total energy-change (2. order) :-0.4188827E-01 (-0.1369797E-03)
number of electron 674.0000014 magnetization -0.0031642
augmentation part 200.2110703 magnetization 0.0002610
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.128522 electrons x Angstroem
Tr[quadrupol] -14427.874870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction -7.988077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10304E-01 rms(broyden)= 0.10303E-01
rms(prec ) = 0.11244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
23.9115 9.3004 3.0122 1.8247 1.8247 2.1354 2.1354 1.7618 1.3925 1.3925
0.9502 0.9502 1.0659 1.0659 0.8213 0.8213 0.7019 0.7019 0.5417 0.5417
0.5909 0.5909 0.5773 0.5773 0.1211 0.3763 0.3479 0.3479 0.3198 0.3116
0.1736 0.1666 0.1681 0.1917 0.1921 0.2011 0.2872 0.2679 0.2679 0.2407
0.2407 0.2465 0.2544 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.66371061
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403082.52358634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10051742
PAW double counting = 61871.16949617 -60249.87984175
entropy T*S EENTRO = 0.00054295
eigenvalues EBANDS = -2521.22955270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38076634 eV
energy without entropy = -416.38130929 energy(sigma->0) = -416.38094732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.3067390E-01 (-0.5454041E-04)
number of electron 674.0000014 magnetization -0.1035715
augmentation part 200.2104580 magnetization -0.0891694
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.138572 electrons x Angstroem
Tr[quadrupol] -14427.699635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000562 eV
added-field ion interaction -11.506826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96411E-02 rms(broyden)= 0.96405E-02
rms(prec ) = 0.10816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
18.3644 8.2121 1.7634 1.7634 2.0973 2.0973 2.0804 1.3417 1.3417 1.2702
0.8688 0.8688 0.8542 0.8542 0.8148 0.6951 0.6951 0.5286 0.5286 0.4189
0.4189 0.0975 0.4103 0.3583 0.3583 0.3350 0.1662 0.1682 0.1729 0.1923
0.1913 0.2169 0.3072 0.2945 0.2888 0.2713 0.2416 0.2416 0.2503 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.14488340
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403082.57660729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06750872
PAW double counting = 61872.14483913 -60250.87135845
entropy T*S EENTRO = 0.00046570
eigenvalues EBANDS = -2517.63911875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41144024 eV
energy without entropy = -416.41190594 energy(sigma->0) = -416.41159547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.3717653E-01 (-0.5996024E-04)
number of electron 674.0000014 magnetization 0.0672926
augmentation part 200.2104515 magnetization 0.1056271
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.152919 electrons x Angstroem
Tr[quadrupol] -14427.945593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000684 eV
added-field ion interaction -8.591954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10709E-01 rms(broyden)= 0.10708E-01
rms(prec ) = 0.13333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
17.8153 8.6946 1.8640 1.8640 2.3276 2.0500 2.0500 1.5029 1.3140 1.3140
0.8728 0.8728 0.9203 0.9203 0.7905 0.7652 0.7652 0.6251 0.5733 0.5051
0.4142 0.4142 0.0962 0.3864 0.3543 0.3543 0.3189 0.1662 0.1682 0.1729
0.1912 0.1923 0.2153 0.3002 0.2893 0.2887 0.2701 0.2502 0.2415 0.2415
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.05963245
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403084.01637687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02796566
PAW double counting = 61871.88335796 -60250.62004919
entropy T*S EENTRO = 0.00054046
eigenvalues EBANDS = -2519.10163453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44861676 eV
energy without entropy = -416.44915723 energy(sigma->0) = -416.44879692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11567
total energy-change (2. order) :-0.2887828E-01 (-0.5288027E-04)
number of electron 674.0000014 magnetization 0.1187691
augmentation part 200.2089630 magnetization 0.1180686
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.156159 electrons x Angstroem
Tr[quadrupol] -14427.785332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000713 eV
added-field ion interaction -11.103589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88068E-02 rms(broyden)= 0.88065E-02
rms(prec ) = 0.10479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
17.4849 8.9336 1.9154 1.9154 2.4628 2.0486 2.0486 1.6784 1.3755 1.3755
0.8745 0.8745 0.8731 0.8731 0.8875 0.8875 0.6756 0.6756 0.5339 0.5112
0.4348 0.4348 0.0964 0.4001 0.3749 0.3500 0.3500 0.1662 0.1682 0.1730
0.3148 0.1911 0.1925 0.2170 0.2985 0.2889 0.2826 0.2679 0.2498 0.2416
0.2416 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.54796814
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403084.27077359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00627744
PAW double counting = 61872.13951232 -60250.87004390
entropy T*S EENTRO = 0.00048772
eigenvalues EBANDS = -2516.34887047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47749504 eV
energy without entropy = -416.47798276 energy(sigma->0) = -416.47765761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) :-0.1164915E-01 (-0.1347946E-04)
number of electron 674.0000014 magnetization 0.0914910
augmentation part 200.2087232 magnetization 0.0749432
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.159804 electrons x Angstroem
Tr[quadrupol] -14427.768202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000747 eV
added-field ion interaction -11.839547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85400E-02 rms(broyden)= 0.85398E-02
rms(prec ) = 0.94677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
17.3581 9.2026 2.6408 1.9067 1.9067 2.0525 2.0525 1.8974 1.3657 1.3657
1.2097 0.8782 0.8782 0.8393 0.8393 0.8312 0.6399 0.6399 0.5914 0.5914
0.5263 0.0959 0.4194 0.4194 0.3962 0.3634 0.3528 0.1662 0.1682 0.1730
0.3225 0.1911 0.1925 0.2167 0.3062 0.2941 0.2890 0.2802 0.2683 0.2501
0.2416 0.2416 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.81197706
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403084.87330976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99756051
PAW double counting = 61870.57544166 -60249.29662329
entropy T*S EENTRO = 0.00051448
eigenvalues EBANDS = -2515.02265214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48914419 eV
energy without entropy = -416.48965866 energy(sigma->0) = -416.48931568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8656
total energy-change (2. order) :-0.6621944E-02 (-0.5817181E-05)
number of electron 674.0000014 magnetization 0.0307241
augmentation part 200.2093066 magnetization 0.0149605
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.166553 electrons x Angstroem
Tr[quadrupol] -14427.822603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000812 eV
added-field ion interaction -12.339541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56960E-02 rms(broyden)= 0.56958E-02
rms(prec ) = 0.67281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3161
17.8379 9.3169 2.8129 1.9008 1.9008 2.3093 2.0043 2.0043 1.3141 1.3141
1.3182 0.8963 0.8963 0.8597 0.8597 0.8393 0.7015 0.6683 0.6683 0.5817
0.5817 0.0886 0.4719 0.4195 0.4195 0.3859 0.3548 0.3548 0.3217 0.1663
0.1682 0.1731 0.1925 0.1911 0.2165 0.3029 0.2902 0.2894 0.2737 0.2641
0.2416 0.2416 0.2490 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.31191859
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403086.24637194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99273634
PAW double counting = 61868.01709511 -60246.73105072
entropy T*S EENTRO = 0.00050383
eigenvalues EBANDS = -2513.15854464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49576613 eV
energy without entropy = -416.49626996 energy(sigma->0) = -416.49593407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8304
total energy-change (2. order) :-0.3755188E-02 (-0.4713087E-05)
number of electron 674.0000014 magnetization -0.0172398
augmentation part 200.2097525 magnetization -0.0226668
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.172727 electrons x Angstroem
Tr[quadrupol] -14427.882618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000873 eV
added-field ion interaction -12.796964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29503E-02 rms(broyden)= 0.29500E-02
rms(prec ) = 0.37759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
13.9790 7.4236 2.9901 2.3338 1.7465 1.2930 1.2930 1.5572 1.2578 1.0249
1.0249 0.9649 0.7848 0.7848 0.7594 0.7594 0.7104 0.5818 0.5818 0.5868
0.0858 0.4265 0.3891 0.3668 0.3537 0.1729 0.1662 0.1681 0.1950 0.1905
0.3348 0.3152 0.2960 0.2888 0.2699 0.2586 0.2417 0.2417 0.2469 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.85443394
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403087.56064468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98990209
PAW double counting = 61866.58637344 -60245.29844750
entropy T*S EENTRO = 0.00053767
eigenvalues EBANDS = -2511.38962358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49952132 eV
energy without entropy = -416.50005899 energy(sigma->0) = -416.49970054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8032
total energy-change (2. order) :-0.2369920E-02 (-0.4285239E-05)
number of electron 674.0000014 magnetization -0.0389460
augmentation part 200.2100646 magnetization -0.0339289
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.177200 electrons x Angstroem
Tr[quadrupol] -14427.921309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000919 eV
added-field ion interaction -13.128325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22534E-02 rms(broyden)= 0.22530E-02
rms(prec ) = 0.26336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
14.6512 7.3314 3.1025 2.5071 1.3456 1.3456 1.7697 1.5851 0.9221 0.9221
1.1669 1.0788 0.7640 0.7640 0.9766 0.7716 0.7716 0.5954 0.5954 0.6309
0.5985 0.0867 0.3906 0.3906 0.3655 0.3475 0.1729 0.1662 0.1681 0.1950
0.1904 0.3217 0.3107 0.2902 0.2864 0.2699 0.2517 0.2469 0.2418 0.2418
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.52302773
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403088.42383771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98798926
PAW double counting = 61866.78288386 -60245.49993503
entropy T*S EENTRO = 0.00056020
eigenvalues EBANDS = -2510.19052685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50189124 eV
energy without entropy = -416.50245143 energy(sigma->0) = -416.50207797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7377
total energy-change (2. order) :-0.1431018E-02 (-0.2402136E-05)
number of electron 674.0000014 magnetization -0.0319510
augmentation part 200.2099920 magnetization -0.0229754
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.179905 electrons x Angstroem
Tr[quadrupol] -14427.971403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000947 eV
added-field ion interaction -12.791998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22778E-02 rms(broyden)= 0.22775E-02
rms(prec ) = 0.24263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
14.8294 7.3373 3.3136 2.6127 1.3558 1.3558 1.7682 1.6377 1.2574 1.2574
1.0108 1.0108 0.9700 0.7412 0.7412 0.8009 0.8009 0.6315 0.6315 0.5911
0.5911 0.0878 0.3999 0.3999 0.3755 0.3497 0.3497 0.1662 0.1729 0.1681
0.1947 0.1904 0.3220 0.3065 0.2898 0.2810 0.2691 0.2395 0.2418 0.2418
0.2468 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.85932613
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403089.03378867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98747975
PAW double counting = 61866.90746549 -60245.62555564
entropy T*S EENTRO = 0.00056683
eigenvalues EBANDS = -2509.91676345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50332226 eV
energy without entropy = -416.50388909 energy(sigma->0) = -416.50351120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7474
total energy-change (2. order) :-0.1366638E-02 (-0.2643493E-05)
number of electron 674.0000014 magnetization -0.0141438
augmentation part 200.2096845 magnetization -0.0068354
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.182571 electrons x Angstroem
Tr[quadrupol] -14428.019291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000975 eV
added-field ion interaction -12.436862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13473E-02 rms(broyden)= 0.13468E-02
rms(prec ) = 0.14216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
14.8145 7.9815 3.7000 2.6065 1.7802 1.7802 1.1845 1.1845 1.2456 1.2456
1.2597 1.2597 0.7558 0.7558 0.9694 0.8505 0.8505 0.6728 0.6728 0.5922
0.5922 0.5602 0.0890 0.3900 0.3900 0.3618 0.3551 0.1729 0.1681 0.1661
0.1946 0.1909 0.3307 0.3182 0.2995 0.2895 0.2775 0.2688 0.2487 0.2462
0.2417 0.2417 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.21443336
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403089.68432579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98788661
PAW double counting = 61867.37889974 -60246.09848121
entropy T*S EENTRO = 0.00055903
eigenvalues EBANDS = -2509.62160794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50468889 eV
energy without entropy = -416.50524793 energy(sigma->0) = -416.50487524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6972
total energy-change (2. order) :-0.5776565E-03 (-0.1266185E-05)
number of electron 674.0000014 magnetization -0.0051222
augmentation part 200.2094930 magnetization -0.0019834
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.184485 electrons x Angstroem
Tr[quadrupol] -14428.062277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000996 eV
added-field ion interaction -12.016794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74144E-03 rms(broyden)= 0.74059E-03
rms(prec ) = 0.83488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
15.1573 9.0394 3.9825 2.5925 1.8529 1.8529 1.1004 1.1004 1.3783 1.3783
1.2367 1.2367 0.7557 0.7557 0.8867 0.8867 0.9579 0.7393 0.7393 0.5939
0.5832 0.5832 0.0883 0.4323 0.3870 0.3870 0.3560 0.3560 0.1662 0.1681
0.1730 0.1946 0.1910 0.3222 0.3150 0.2976 0.2893 0.2754 0.2682 0.2488
0.2462 0.2417 0.2417 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.63448083
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403090.18448437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98883917
PAW double counting = 61867.52406370 -60246.24374155
entropy T*S EENTRO = 0.00055384
eigenvalues EBANDS = -2509.54292548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50526655 eV
energy without entropy = -416.50582039 energy(sigma->0) = -416.50545116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5769
total energy-change (2. order) :-0.1927855E-03 (-0.5715699E-06)
number of electron 674.0000014 magnetization 0.0013430
augmentation part 200.2094876 magnetization 0.0022139
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.186000 electrons x Angstroem
Tr[quadrupol] -14428.076083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001012 eV
added-field ion interaction -12.115488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56766E-03 rms(broyden)= 0.56659E-03
rms(prec ) = 0.75457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
9.2770 9.2770 3.3216 2.3332 2.3332 1.5417 1.5417 1.0670 1.0670 1.1761
1.1761 1.1539 1.0240 0.7056 0.7056 0.8222 0.8222 0.7076 0.6266 0.5499
0.5499 0.0831 0.3972 0.3786 0.3563 0.1663 0.1727 0.1727 0.1906 0.3304
0.3145 0.3032 0.2922 0.2710 0.2710 0.2595 0.2488 0.2410 0.2410 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.53577075
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403090.55930256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98940379
PAW double counting = 61867.48121318 -60246.20061824
entropy T*S EENTRO = 0.00054798
eigenvalues EBANDS = -2509.07042153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50545934 eV
energy without entropy = -416.50600731 energy(sigma->0) = -416.50564200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4917
total energy-change (2. order) :-0.4493567E-04 (-0.2438759E-06)
number of electron 674.0000014 magnetization 0.0044633
augmentation part 200.2096181 magnetization 0.0039244
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.186726 electrons x Angstroem
Tr[quadrupol] -14428.086223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001020 eV
added-field ion interaction -12.162788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38976E-03 rms(broyden)= 0.38823E-03
rms(prec ) = 0.46368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
9.9085 9.3034 3.3683 2.3760 2.3760 1.5279 1.5279 1.0874 1.0874 1.1689
1.1689 1.1895 1.0787 0.7720 0.7720 0.8551 0.7388 0.7388 0.6799 0.6011
0.5645 0.0781 0.3985 0.3893 0.3738 0.1663 0.1726 0.1726 0.1906 0.3309
0.3244 0.3145 0.3032 0.2954 0.2702 0.2702 0.2597 0.2408 0.2408 0.2385
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.48846261
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403090.77423020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98947545
PAW double counting = 61867.40656490 -60246.12586730
entropy T*S EENTRO = 0.00055124
eigenvalues EBANDS = -2508.80840827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50550427 eV
energy without entropy = -416.50605551 energy(sigma->0) = -416.50568802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4060
total energy-change (2. order) :-0.3826536E-04 (-0.9178857E-07)
number of electron 674.0000014 magnetization 0.0040133
augmentation part 200.2096404 magnetization 0.0026419
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.187427 electrons x Angstroem
Tr[quadrupol] -14428.096387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001028 eV
added-field ion interaction -12.208396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43184E-03 rms(broyden)= 0.43047E-03
rms(prec ) = 0.53731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
9.9168 9.2969 3.4833 2.3750 2.3750 1.1130 1.1130 1.5555 1.3388 1.3388
1.1840 1.1840 1.1128 0.7820 0.7820 0.8244 0.8244 0.7349 0.7349 0.6084
0.5633 0.0782 0.4733 0.3945 0.3868 0.3633 0.1663 0.1726 0.1726 0.1900
0.3314 0.2197 0.3145 0.3032 0.2957 0.2385 0.2415 0.2599 0.2510 0.2489
0.2737 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.44284676
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403091.00002950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98967399
PAW double counting = 61867.30762070 -60246.02649973
entropy T*S EENTRO = 0.00054640
eigenvalues EBANDS = -2508.53764846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50554254 eV
energy without entropy = -416.50608893 energy(sigma->0) = -416.50572467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3329
total energy-change (2. order) :-0.3485892E-04 (-0.4378240E-07)
number of electron 674.0000014 magnetization 0.0063678
augmentation part 200.2096660 magnetization 0.0050985
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.187973 electrons x Angstroem
Tr[quadrupol] -14428.104262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001034 eV
added-field ion interaction -12.244010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41417E-03 rms(broyden)= 0.41275E-03
rms(prec ) = 0.54026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
9.5499 9.5499 3.5193 2.3814 2.3814 1.1619 1.1619 1.6061 1.4401 1.4401
1.2055 1.2055 1.0911 0.7620 0.7620 0.9291 0.9291 0.7184 0.7184 0.6223
0.6223 0.5658 0.0780 0.3962 0.3962 0.3670 0.1663 0.1725 0.1725 0.1791
0.1910 0.3278 0.3267 0.3145 0.3028 0.2935 0.2728 0.2698 0.2611 0.2491
0.2381 0.2424 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.40722708
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403091.17149885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98984062
PAW double counting = 61867.24449723 -60245.96321620
entropy T*S EENTRO = 0.00054802
eigenvalues EBANDS = -2508.33092260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50557740 eV
energy without entropy = -416.50612542 energy(sigma->0) = -416.50576007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4108
total energy-change (2. order) :-0.4402759E-04 (-0.8917336E-07)
number of electron 674.0000014 magnetization 0.0022868
augmentation part 200.2096832 magnetization 0.0006532
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.187319 electrons x Angstroem
Tr[quadrupol] -14428.481587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001027 eV
added-field ion interaction -4.935850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80860E-03 rms(broyden)= 0.80782E-03
rms(prec ) = 0.11591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
9.8163 9.4830 3.6989 2.6007 2.4147 1.9556 1.1021 1.1021 1.4017 1.4017
1.2161 1.2161 1.1049 0.7726 0.7726 0.9950 0.9172 0.7837 0.7837 0.6712
0.6108 0.5779 0.0543 0.4933 0.3994 0.3994 0.3664 0.1667 0.1719 0.1719
0.1750 0.1909 0.3312 0.3155 0.3038 0.3038 0.2784 0.2735 0.2697 0.2612
0.2364 0.2493 0.2426 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71539473
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403091.35422951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99007849
PAW double counting = 61867.25475849 -60245.97343746
entropy T*S EENTRO = 0.00055652
eigenvalues EBANDS = -2515.45668997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50562142 eV
energy without entropy = -416.50617794 energy(sigma->0) = -416.50580693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) :-0.2362783E-04 (-0.2564785E-07)
number of electron 674.0000014 magnetization 0.0005512
augmentation part 200.2096844 magnetization -0.0001349
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.187635 electrons x Angstroem
Tr[quadrupol] -14428.657301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001030 eV
added-field ion interaction -1.585208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23979E-03 rms(broyden)= 0.23731E-03
rms(prec ) = 0.33428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
9.5080 7.1650 3.8039 2.8023 2.1579 1.7409 1.7409 1.6972 1.3345 1.1513
0.8054 0.8054 1.0072 0.8859 0.8129 0.6421 0.6421 0.6125 0.6125 0.0484
0.5210 0.4555 0.4008 0.3909 0.1670 0.1736 0.1724 0.2032 0.3603 0.3554
0.3248 0.3175 0.2994 0.2932 0.2724 0.2724 0.2358 0.2436 0.2449 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.06603328
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403091.43996142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99004355
PAW double counting = 61867.22292964 -60245.94154233
entropy T*S EENTRO = 0.00055334
eigenvalues EBANDS = -2518.72164841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50564505 eV
energy without entropy = -416.50619839 energy(sigma->0) = -416.50582950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3623
total energy-change (2. order) :-0.2396844E-04 (-0.6935619E-07)
number of electron 674.0000014 magnetization 0.0014139
augmentation part 200.2096654 magnetization 0.0012106
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.188494 electrons x Angstroem
Tr[quadrupol] -14428.720471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001039 eV
added-field ion interaction -0.467678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69657E-03 rms(broyden)= 0.69568E-03
rms(prec ) = 0.10003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1592
9.6970 7.0442 4.2715 2.8103 2.1770 2.1770 1.9425 1.4113 1.4113 1.1351
0.7839 0.7839 1.0562 0.8381 0.8381 0.8099 0.7259 0.0251 0.5270 0.5270
0.6042 0.6042 0.4564 0.4119 0.1670 0.1719 0.1719 0.3717 0.2030 0.2109
0.3553 0.3420 0.3179 0.3179 0.2958 0.2724 0.2724 0.2531 0.2428 0.2452
0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18355316
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403091.53446205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99009560
PAW double counting = 61867.22730246 -60245.94603418
entropy T*S EENTRO = 0.00054827
eigenvalues EBANDS = -2519.74461958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50566902 eV
energy without entropy = -416.50621729 energy(sigma->0) = -416.50585178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3124
total energy-change (2. order) :-0.9699033E-05 (-0.4047283E-07)
number of electron 674.0000014 magnetization 0.0014139
augmentation part 200.2096654 magnetization 0.0012106
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.189201 electrons x Angstroem
Tr[quadrupol] -14428.727367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001047 eV
added-field ion interaction -0.469432 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18179201
Ewald energy TEWEN = 353163.36731399
-Hartree energ DENC = -403091.64773658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99027959
PAW double counting = 61867.22105532 -60245.93977239
entropy T*S EENTRO = 0.00054832
eigenvalues EBANDS = -2519.62979229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50567872 eV
energy without entropy = -416.50622704 energy(sigma->0) = -416.50586149
--------------------------------------------------------------------------------------------------------
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 -73.8103 2 -73.8054 3 -73.8139 4 -73.8013 5 -73.8085
6 -73.7951 7 -73.8080 8 -73.8028 9 -73.8064 10 -73.8053
11 -73.8104 12 -73.8092 13 -73.8028 14 -73.8037 15 -73.8069
16 -73.8001 17 -74.3346 18 -74.3269 19 -74.3317 20 -74.3233
21 -74.3238 22 -74.3272 23 -74.3189 24 -74.3277 25 -74.3297
26 -74.3286 27 -74.3227 28 -74.3266 29 -74.3335 30 -74.3380
31 -74.3178 32 -74.3401 33 -74.3565 34 -74.3209 35 -74.3630
36 -74.3393 37 -74.3206 38 -74.3314 39 -74.3263 40 -74.3373
41 -74.3217 42 -74.3286 43 -74.3232 44 -74.3195 45 -74.3095
46 -74.3307 47 -74.3486 48 -74.3196 49 -73.9315 50 -73.7919
51 -73.8798 52 -73.7908 53 -73.8261 54 -73.8210 55 -73.8177
56 -73.8352 57 -73.8043 58 -73.8126 59 -73.8261 60 -73.8086
61 -73.8414 62 -73.7757 63 -73.8368 64 -73.8380 65 -41.9120
66 -41.2128 67 -39.6977 68 -39.9305 69 -77.7023 70 -76.4991
71 -76.9217 72 -76.6633 73 -94.9325
E-fermi : -0.1585 XC(G=0): -5.1516 alpha+bet : -5.3845
Fermi energy: -0.1584512696
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6509 1.00000
2 -22.3755 1.00000
3 -21.2942 1.00000
4 -20.8113 1.00000
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399 4.3841 0.00000
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401 4.5007 0.00000
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403 4.5455 0.00000
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405 4.8170 0.00000
406 5.2506 0.00000
407 5.2995 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) -37.73450
E6 (eV) : -19.9527
E8 (eV) : -17.7818
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388820.86916387945.90865************ -420.25650 11.33739 142.35317
Hartree399024.64782398331.87045************ -248.89068 5.63626 145.47371
E(xc) -2990.97068 -2991.51365 -3010.67003 -0.62858 0.04573 -0.03426
Local ************************805673.27533 643.00328 -9.46505 -285.19521
n-local 307.63723 305.50825 242.44535 -0.61619 0.07274 -1.00139
augment 3335.70881 3336.40837 3451.96936 1.10584 -0.99423 -0.37969
Kinetic 9850.15100 9852.66706 10189.06555 26.70437 -7.92434 -2.25610
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69859 -39.62827 -26.70318 0.02240 0.00636 -0.02827
-------------------------------------------------------------------------------------
Total -64.65691 -65.23201 5.21420 0.44393 -1.28514 -1.06804
in kB -33.49597 -33.79390 2.70125 0.22998 -0.66578 -0.55331
external pressure = -21.53 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.247E+00 0.246E-01 0.287E+04 -.265E+00 -.101E-01 -.287E+04 0.263E-01 -.499E-02 -.102E+01 0.204E-03 0.605E-03 -.187E-01
0.111E+00 -.321E+00 0.287E+04 -.102E+00 0.352E+00 -.287E+04 -.944E-02 -.314E-01 -.105E+01 -.393E-03 0.346E-03 -.195E-01
0.514E+00 0.199E+00 0.287E+04 -.521E+00 -.169E+00 -.287E+04 0.176E-03 -.307E-01 -.103E+01 -.274E-03 -.361E-03 -.193E-01
-.296E+00 -.223E+00 0.287E+04 0.283E+00 0.226E+00 -.287E+04 0.113E-01 -.413E-02 -.104E+01 -.840E-04 0.317E-03 -.195E-01
0.272E+00 -.496E+00 0.287E+04 -.277E+00 0.520E+00 -.287E+04 0.979E-02 -.197E-01 -.104E+01 -.678E-03 -.219E-03 -.198E-01
-.120E+00 0.375E+00 0.287E+04 0.152E+00 -.389E+00 -.287E+04 -.326E-01 0.143E-01 -.105E+01 -.151E-03 -.242E-03 -.191E-01
-.354E-01 0.538E+00 0.287E+04 0.450E-01 -.542E+00 -.287E+04 -.103E-01 0.546E-02 -.101E+01 -.456E-03 -.856E-03 -.194E-01
0.489E+00 0.586E+00 0.287E+04 -.467E+00 -.599E+00 -.287E+04 -.307E-01 0.108E-01 -.101E+01 -.481E-03 -.228E-05 -.192E-01
0.713E+00 0.424E+00 0.287E+04 -.732E+00 -.427E+00 -.287E+04 0.148E-01 0.179E-02 -.979E+00 -.644E-03 -.817E-03 -.188E-01
0.125E+01 -.191E+01 0.106E+04 -.126E+01 0.190E+01 -.106E+04 0.421E-02 0.997E-02 -.413E+00 0.405E-03 -.678E-03 -.613E-01
-.131E+01 0.421E+00 0.107E+04 0.133E+01 -.414E+00 -.107E+04 -.388E-01 -.108E-01 -.398E+00 0.126E-02 -.135E-02 -.606E-01
-.257E+01 -.262E+01 0.106E+04 0.256E+01 0.263E+01 -.106E+04 0.963E-02 -.189E-01 -.442E+00 0.786E-03 0.143E-03 -.614E-01
0.543E+01 0.131E+01 0.106E+04 -.542E+01 -.131E+01 -.106E+04 -.292E-01 -.987E-02 -.407E+00 -.436E-03 -.131E-02 -.608E-01
-.170E+00 0.166E+01 0.106E+04 0.139E+00 -.165E+01 -.106E+04 0.386E-01 -.158E-01 -.401E+00 -.106E-03 0.116E-02 -.615E-01
0.392E+01 0.532E+01 0.106E+04 -.387E+01 -.528E+01 -.106E+04 -.291E-01 -.387E-01 -.430E+00 -.799E-03 0.272E-03 -.611E-01
0.328E+00 -.117E+01 0.107E+04 -.317E+00 0.122E+01 -.107E+04 -.786E-02 -.604E-01 -.367E+00 0.462E-04 0.209E-02 -.612E-01
0.146E+01 0.245E+01 0.106E+04 -.134E+01 -.239E+01 -.106E+04 -.112E+00 -.635E-01 -.502E+00 0.459E-03 0.584E-03 -.608E-01
-.504E+01 0.199E+00 0.107E+04 0.502E+01 -.145E+00 -.107E+04 0.327E-01 -.710E-01 -.424E+00 0.350E-03 -.142E-02 -.608E-01
-.160E+01 -.595E+01 0.107E+04 0.163E+01 0.592E+01 -.107E+04 -.443E-02 0.276E-01 -.451E+00 -.433E-03 0.331E-03 -.613E-01
0.102E+01 0.429E+00 0.107E+04 -.105E+01 -.437E+00 -.107E+04 0.445E-01 -.112E-02 -.400E+00 -.118E-02 -.135E-02 -.610E-01
0.286E+01 -.531E+01 0.107E+04 -.287E+01 0.527E+01 -.107E+04 -.173E-02 0.570E-01 -.422E+00 -.760E-03 -.404E-03 -.614E-01
-.379E+01 0.332E+01 0.107E+04 0.376E+01 -.329E+01 -.107E+04 0.237E-01 -.258E-01 -.457E+00 0.761E-03 0.371E-04 -.607E-01
0.132E+00 0.440E+00 0.106E+04 -.148E+00 -.429E+00 -.106E+04 0.781E-02 -.649E-02 -.439E+00 -.282E-04 0.599E-03 -.616E-01
-.145E+01 0.619E+01 0.107E+04 0.138E+01 -.617E+01 -.107E+04 0.845E-01 -.206E-01 -.414E+00 -.430E-03 -.243E-03 -.610E-01
-.375E+00 -.373E+01 0.106E+04 0.401E+00 0.369E+01 -.106E+04 -.233E-01 0.575E-01 -.449E+00 0.858E-04 0.148E-02 -.613E-01
0.111E+02 0.202E+02 -.750E+03 -.111E+02 -.202E+02 0.750E+03 -.100E-01 -.710E-01 0.174E+00 -.509E-03 -.421E-03 -.587E-01
0.173E+02 -.671E+01 -.748E+03 -.173E+02 0.671E+01 0.748E+03 -.194E-01 0.227E-02 0.280E+00 -.881E-03 -.112E-02 -.586E-01
0.149E+02 0.119E+02 -.783E+03 -.147E+02 -.119E+02 0.783E+03 -.164E+00 -.814E-01 0.165E+00 -.657E-03 -.761E-04 -.590E-01
0.475E+01 -.346E+01 -.768E+03 -.478E+01 0.344E+01 0.767E+03 0.181E-01 0.230E-01 0.400E+00 0.125E-03 -.138E-02 -.586E-01
0.154E+01 0.162E+02 -.772E+03 -.149E+01 -.162E+02 0.771E+03 -.576E-01 -.132E-01 0.435E+00 -.265E-03 0.874E-03 -.586E-01
-.252E+01 -.459E+01 -.778E+03 0.251E+01 0.459E+01 0.778E+03 0.130E-01 -.208E-02 0.432E+00 0.376E-03 -.138E-03 -.582E-01
0.466E+01 0.856E+01 -.775E+03 -.466E+01 -.861E+01 0.775E+03 0.528E-02 0.344E-01 0.424E+00 -.330E-03 0.131E-02 -.588E-01
0.777E+01 -.762E+01 -.770E+03 -.775E+01 0.766E+01 0.770E+03 -.224E-01 -.231E-01 0.436E+00 -.296E-03 -.467E-03 -.585E-01
-.163E+02 -.973E+01 -.760E+03 0.163E+02 0.971E+01 0.759E+03 0.387E-01 0.298E-01 0.409E+00 0.872E-03 -.130E-02 -.576E-01
-.143E+02 0.161E+02 -.742E+03 0.143E+02 -.161E+02 0.741E+03 -.425E-03 -.373E-02 0.415E+00 0.440E-03 -.247E-03 -.583E-01
-.620E+01 -.137E+02 -.733E+03 0.625E+01 0.137E+02 0.732E+03 -.551E-02 0.324E-01 0.210E+00 -.108E-03 -.109E-02 -.576E-01
-.102E+02 0.674E+01 -.769E+03 0.102E+02 -.678E+01 0.768E+03 0.334E-01 0.314E-01 0.478E+00 0.715E-03 0.140E-03 -.588E-01
-.788E+01 -.156E+02 -.768E+03 0.787E+01 0.156E+02 0.768E+03 0.566E-02 0.230E-02 0.488E+00 0.144E-03 0.655E-03 -.578E-01
-.181E+01 -.194E+01 -.777E+03 0.178E+01 0.195E+01 0.777E+03 0.507E-01 0.131E-02 0.438E+00 0.247E-03 0.165E-02 -.588E-01
0.257E+01 -.214E+02 -.761E+03 -.259E+01 0.214E+02 0.761E+03 0.178E-01 0.399E-01 0.385E+00 -.221E-03 0.393E-03 -.581E-01
-.466E+01 0.565E+01 -.777E+03 0.465E+01 -.561E+01 0.777E+03 0.227E-01 -.296E-01 0.402E+00 0.352E-03 0.120E-02 -.586E-01
0.624E+01 0.564E+02 -.239E+04 -.633E+01 -.570E+02 0.238E+04 -.148E-01 0.679E+00 0.242E+01 0.176E-03 -.233E-03 -.175E-01
0.275E+02 0.735E+02 -.259E+04 -.275E+02 -.738E+02 0.259E+04 -.623E-01 0.214E+00 0.988E+00 -.173E-03 0.410E-03 -.171E-01
0.827E+02 0.624E+02 -.249E+04 -.834E+02 -.632E+02 0.249E+04 0.567E+00 0.862E+00 0.274E+01 -.307E-03 -.340E-03 -.168E-01
-.219E+02 0.769E+02 -.259E+04 0.219E+02 -.770E+02 0.259E+04 -.465E-01 -.261E-01 0.588E+00 0.379E-04 0.611E-03 -.167E-01
0.252E+02 -.933E+02 -.247E+04 -.248E+02 0.943E+02 0.247E+04 -.432E+00 -.869E+00 0.142E+01 -.896E-05 -.276E-03 -.174E-01
0.989E+01 -.257E+02 -.262E+04 -.996E+01 0.258E+02 0.262E+04 0.683E-01 -.493E-01 0.888E+00 0.126E-03 0.897E-04 -.165E-01
0.533E+02 -.380E+02 -.257E+04 -.536E+02 0.382E+02 0.257E+04 0.293E+00 -.218E+00 0.105E+01 -.365E-03 -.580E-03 -.174E-01
0.752E+01 0.860E+01 -.263E+04 -.753E+01 -.860E+01 0.263E+04 0.526E-02 0.854E-02 0.976E+00 -.774E-04 -.162E-04 -.166E-01
0.181E+02 0.242E+02 -.263E+04 -.181E+02 -.244E+02 0.263E+04 0.864E-01 0.220E+00 0.107E+01 -.236E-03 0.491E-03 -.173E-01
0.761E+01 0.146E+02 -.261E+04 -.780E+01 -.146E+02 0.261E+04 0.193E+00 0.226E-01 0.108E+01 -.172E-03 -.164E-03 -.176E-01
-.248E+02 0.211E+02 -.262E+04 0.248E+02 -.211E+02 0.262E+04 0.327E-01 0.503E-02 0.965E+00 0.377E-03 0.681E-03 -.172E-01
-.877E+02 0.223E+02 -.254E+04 0.880E+02 -.223E+02 0.254E+04 -.111E+00 0.324E-01 0.600E+00 0.338E-03 -.177E-03 -.174E-01
-.117E+02 -.193E+02 -.263E+04 0.117E+02 0.192E+02 0.263E+04 0.940E-02 0.612E-01 0.974E+00 -.409E-04 0.350E-03 -.166E-01
-.548E+02 -.931E+02 -.253E+04 0.550E+02 0.932E+02 0.253E+04 -.107E+00 0.549E-01 -.362E-01 0.941E-04 -.467E-03 -.164E-01
-.592E+01 -.534E+02 -.262E+04 0.601E+01 0.533E+02 0.262E+04 -.712E-01 0.386E-01 0.940E+00 -.695E-05 0.469E-03 -.165E-01
-.319E+02 -.310E+02 -.261E+04 0.318E+02 0.310E+02 0.261E+04 0.106E+00 0.465E-01 0.961E+00 0.292E-03 -.757E-03 -.169E-01
-.542E+02 0.910E+02 -.286E+03 0.613E+02 -.101E+03 0.285E+03 -.511E+01 0.846E+01 -.210E-01 0.882E-04 -.148E-03 0.155E-02
-.520E+02 -.847E+02 -.280E+03 0.570E+02 0.927E+02 0.278E+03 -.398E+01 -.737E+01 0.193E+01 0.710E-04 0.954E-04 0.149E-02
-.350E+02 0.244E+02 -.314E+03 0.413E+02 -.264E+02 0.315E+03 -.699E+01 0.220E+01 -.167E+01 0.992E-04 -.718E-04 0.163E-02
0.226E+02 -.905E+02 -.322E+03 -.230E+02 0.970E+02 0.323E+03 0.293E+00 -.741E+01 -.137E+01 -.705E-04 0.196E-03 0.168E-02
-.398E+01 0.349E+01 -.171E+04 -.356E+02 0.134E+00 0.172E+04 0.364E+02 -.298E+01 -.785E+01 0.536E-04 -.577E-04 0.959E-02
0.174E+03 0.180E+02 -.185E+04 -.206E+03 -.431E+02 0.184E+04 0.328E+02 0.255E+02 0.959E+01 -.284E-03 -.497E-04 0.100E-01
-.325E+03 0.648E+02 -.157E+04 0.374E+03 -.711E+02 0.156E+04 -.478E+02 0.729E+01 0.964E+01 0.618E-03 -.133E-03 0.111E-01
0.171E+03 -.216E+03 -.160E+04 -.202E+03 0.250E+03 0.160E+04 0.325E+02 -.338E+02 -.102E+01 -.282E-03 0.433E-03 0.114E-01
0.616E+02 0.178E+03 -.165E+04 -.670E+02 -.190E+03 0.166E+04 0.285E+01 0.106E+02 -.364E+01 0.630E-04 -.166E-03 0.113E-01
-----------------------------------------------------------------------------------------------
-.415E+02 -.340E+01 -.354E+01 -.568E-13 -.853E-13 -.227E-12 0.415E+02 0.340E+01 0.596E+01 0.388E-03 0.109E-03 -.243E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01998 6.37340 0.01972 -0.005182 0.002369 0.002527
9.63457 8.77211 0.01672 -0.001231 0.001047 -0.010443
8.24958 6.37300 0.02149 0.001971 0.007192 0.006947
6.86337 8.77352 0.01762 -0.002865 -0.001123 -0.000029
12.40668 3.97094 0.02125 0.004916 0.000037 0.007408
11.02087 1.57164 0.01977 0.005634 -0.000464 0.021142
9.63511 3.97207 0.01817 0.000754 0.003336 0.007894
2.70489 1.57279 0.02001 0.008153 0.010114 0.007332
15.17832 8.77366 0.02130 -0.000394 0.000301 0.002728
13.79162 6.37312 0.02061 -0.007823 -0.000265 -0.002373
12.40602 8.77266 0.01907 -0.001708 -0.001039 -0.001311
5.47746 6.37290 0.02184 0.003758 0.003713 0.003512
8.24950 1.57076 0.01960 -0.001110 -0.000198 0.013222
6.86368 3.97186 0.02165 -0.001110 0.000575 -0.001311
5.47727 1.57126 0.02139 -0.008772 -0.001945 0.008641
4.09106 3.97175 0.02006 -0.003956 -0.001997 0.009883
12.40622 7.16979 2.31544 -0.004982 -0.000992 -0.043999
11.02209 4.77043 2.31397 -0.007766 -0.006022 -0.036231
9.63500 7.17144 2.31915 0.000743 -0.004973 -0.041702
13.79646 4.76981 2.32098 -0.013552 -0.011238 -0.055329
11.01945 9.57125 2.31507 0.007870 -0.000873 -0.040095
4.09323 2.37453 2.32219 0.020312 -0.003171 -0.007311
8.25052 9.57355 2.31104 0.003084 -0.003279 -0.046431
12.41469 2.37472 2.32356 0.003603 -0.007605 -0.031796
8.24705 4.77197 2.31711 0.014443 -0.018229 -0.045270
6.86318 7.16999 2.31799 0.015917 -0.000075 -0.052662
5.47547 4.77047 2.32034 0.018808 -0.011032 -0.085530
15.17859 7.16665 2.31659 -0.009395 0.011679 -0.067889
9.63576 2.37066 2.31594 -0.000774 0.002849 -0.025721
13.79235 9.57189 2.31686 -0.008309 0.004173 -0.033529
6.85870 2.37288 2.31804 0.016052 -0.009149 -0.045045
16.56531 9.56915 2.31714 0.002720 0.016663 -0.038603
5.47707 3.16794 4.57911 0.023215 0.003260 0.024694
4.09231 5.56700 4.56988 -0.004108 0.004140 -0.027197
2.71795 3.16930 4.59181 -0.007969 -0.006245 0.023131
12.40333 5.56312 4.56645 -0.016748 -0.003673 -0.000938
6.86704 0.76765 4.57091 -0.012375 -0.002005 0.025910
11.02130 7.96603 4.56839 0.003181 0.005579 0.007926
4.09152 0.76276 4.56822 -0.002479 -0.005398 0.017025
13.79372 7.96987 4.56374 0.000982 0.019352 -0.004334
9.63379 5.56153 4.57355 -0.007786 0.008174 0.026925
8.25213 3.16194 4.56641 0.017905 -0.026585 -0.005911
6.86758 5.56448 4.57087 0.045525 0.034020 -0.068495
11.02171 3.16382 4.56883 0.021365 -0.015703 -0.007224
8.24803 7.96707 4.56800 -0.001886 -0.000072 0.009182
1.31841 0.76659 4.56628 0.017453 0.007766 0.021279
5.47694 7.96853 4.56754 0.002462 0.057413 -0.056123
9.63420 0.76769 4.57287 0.015341 0.005166 0.009847
6.87735 3.94616 6.83764 -0.103133 0.047282 -0.201410
5.47800 1.54495 6.86185 -0.022187 -0.012058 0.064189
4.08252 3.96846 6.88136 -0.043891 0.056116 0.005643
8.25348 1.55653 6.88747 0.013401 -0.055047 -0.050160
5.49218 6.38579 6.83040 -0.011086 0.058661 -0.091838
15.17519 8.76564 6.86553 0.003669 0.011668 0.050256
13.77403 6.37295 6.84051 0.005957 0.025469 0.000595
12.40524 8.76082 6.86299 -0.003267 0.015925 0.040269
2.70183 1.54666 6.86348 0.012594 0.021759 0.056194
12.39498 3.95829 6.86457 0.005436 0.012766 0.052943
11.02052 1.55703 6.86471 -0.000037 0.008075 0.045102
9.64367 3.95629 6.87677 0.106831 0.010372 -0.125894
9.63457 8.75391 6.86387 -0.002731 0.010265 0.035972
8.26042 6.36137 6.88868 0.097421 0.161412 -0.197094
6.86857 8.76155 6.86340 0.015040 0.020228 0.043315
11.01624 6.35769 6.86623 -0.012594 0.006571 0.040464
7.92165 3.67754 9.29922 2.009453 -1.717002 -0.633894
7.89100 5.26663 9.08476 0.996864 0.628009 -0.395415
5.52540 4.61744 9.41742 -0.730618 0.251189 -0.283350
4.57423 5.87040 9.37109 -0.133878 -0.922856 -0.262537
7.41465 4.45796 9.30261 -3.218793 0.644073 -0.454169
4.58644 4.88622 9.19168 0.614305 0.438372 0.788194
8.83094 4.01717 11.27193 1.279066 1.040864 0.426173
6.50434 5.26550 11.58016 1.495455 0.103466 0.387704
7.43046 4.12343 11.57486 -2.517166 -0.931143 1.284424
-----------------------------------------------------------------------------------
total drift: 0.000511 0.000050 -0.012395
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.2401836855 eV
energy without entropy= -454.2407320076 energy(sigma->0) = -454.24036646
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.790
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.790
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.202 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.213 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.790
16 0.375 0.213 7.202 7.791
17 0.366 0.274 7.197 7.836
18 0.366 0.273 7.197 7.836
19 0.366 0.273 7.197 7.836
20 0.366 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 7.198 7.836
24 0.365 0.273 7.197 7.835
25 0.366 0.274 7.197 7.836
26 0.366 0.274 7.198 7.837
27 0.366 0.274 7.199 7.838
28 0.366 0.274 7.198 7.838
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.199 7.837
32 0.366 0.273 7.195 7.834
33 0.366 0.277 7.193 7.836
34 0.366 0.275 7.201 7.842
35 0.366 0.275 7.191 7.833
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.199 7.838
40 0.366 0.275 7.198 7.839
41 0.365 0.272 7.199 7.837
42 0.366 0.275 7.198 7.839
43 0.366 0.275 7.200 7.841
44 0.366 0.273 7.199 7.839
45 0.365 0.272 7.201 7.839
46 0.366 0.274 7.198 7.838
47 0.367 0.276 7.196 7.839
48 0.366 0.274 7.199 7.839
49 0.366 0.225 7.214 7.805
50 0.375 0.214 7.208 7.797
51 0.355 0.215 7.203 7.773
52 0.376 0.215 7.207 7.798
53 0.373 0.217 7.221 7.811
54 0.376 0.216 7.203 7.795
55 0.377 0.215 7.211 7.803
56 0.376 0.217 7.201 7.794
57 0.375 0.214 7.205 7.793
58 0.375 0.214 7.205 7.794
59 0.376 0.216 7.201 7.794
60 0.377 0.217 7.211 7.805
61 0.377 0.217 7.200 7.793
62 0.380 0.218 7.217 7.815
63 0.376 0.217 7.201 7.794
64 0.377 0.217 7.200 7.794
65 1.222 0.718 0.406 2.346
66 1.169 0.667 0.367 2.204
67 1.138 0.632 0.332 2.103
68 1.141 0.591 0.329 2.061
69 0.146 0.653 0.000 0.799
70 0.148 0.635 0.000 0.783
71 0.155 0.626 0.000 0.781
72 0.156 0.621 0.000 0.777
73 0.524 0.685 0.118 1.327
--------------------------------------------------
tot 29.49 21.47 462.42 513.38
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 -0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 -0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 -0.000 0.000 0.000 0.000
15 -0.000 0.000 0.000 0.000
16 -0.000 0.000 0.000 0.000
17 -0.000 -0.000 0.000 0.000
18 -0.000 -0.000 0.000 0.000
19 -0.000 -0.000 0.000 0.000
20 -0.000 -0.000 0.000 0.000
21 -0.000 -0.000 0.000 0.000
22 -0.000 -0.000 0.000 0.000
23 -0.000 -0.000 0.000 0.000
24 -0.000 -0.000 0.000 0.000
25 -0.000 -0.000 0.000 0.000
26 -0.000 -0.000 0.000 0.000
27 -0.000 -0.000 0.000 0.000
28 -0.000 -0.000 0.000 0.000
29 -0.000 -0.000 0.000 0.000
30 -0.000 -0.000 0.000 0.000
31 -0.000 -0.000 0.000 0.000
32 -0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 -0.000 -0.000 0.000 0.000
35 -0.000 -0.000 0.000 -0.000
36 -0.000 -0.000 0.000 0.000
37 -0.000 -0.000 0.000 0.000
38 -0.000 -0.000 0.000 0.000
39 -0.000 -0.000 0.000 0.000
40 -0.000 -0.000 0.000 0.000
41 -0.000 -0.000 0.000 0.000
42 -0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 -0.000 -0.000 0.000 0.000
45 -0.000 -0.000 0.000 0.000
46 -0.000 -0.000 0.000 0.000
47 -0.000 -0.000 0.000 0.000
48 -0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 -0.000
50 0.000 -0.000 0.000 0.000
51 -0.000 -0.000 -0.000 -0.000
52 0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 -0.000 -0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 -0.000 -0.000 0.000 0.000
61 -0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 -0.000 -0.000 -0.000
68 -0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 -0.000 -0.000
70 -0.000 0.000 -0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 -0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6178.911
User time (sec): 5375.834
System time (sec): 803.077
Elapsed time (sec): 6182.294
Maximum memory used (kb): 216324.
Average memory used (kb): N/A
Minor page faults: 183415
Major page faults: 0
Voluntary context switches: 3586