iterations/neb2_max2_image01_iter2_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.01 11:35:53
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 31 2.77 18 2.77 42 2.77 26 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 25 2.77 27 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 49 2.77 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 62 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78
62 2.78 45 2.79 49 2.79 53 2.80
44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78
18 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 62 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79
62 2.82
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.77 60 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.79
43 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.77 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 54 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.77 49 2.78 44 2.78 42 2.80
62 2.80 41 2.80
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.234- 66 2.14 61 2.75 64 2.76 45 2.76 41 2.76 63 2.76 43 2.78 53 2.79
60 2.80 49 2.82
63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 60 2.77 56 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.541 0.409 0.327- 69 1.20 66 1.69
66 0.460 0.567 0.301- 69 0.99 65 1.69 62 2.14 60 2.77
67 0.246 0.509 0.330- 70 0.98 68 1.55
68 0.102 0.644 0.330- 70 0.97 67 1.55
69 0.434 0.517 0.323- 66 0.99 65 1.20
70 0.151 0.550 0.318- 68 0.97 67 0.98
71 0.598 0.336 0.378-
72 0.348 0.459 0.397-
73 0.475 0.466 0.395-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660854170 0.662989820 0.000649210
0.411070540 0.913016070 0.000564300
0.410982390 0.663082750 0.000596980
0.160814480 0.913060640 0.000870450
0.910865010 0.412890700 0.000687380
0.911152000 0.162705180 0.001052390
0.661059530 0.412866880 0.000713600
0.160977230 0.163049220 0.000721110
0.910918770 0.912996170 0.001060690
0.910637510 0.663154240 0.000557120
0.660834430 0.912953420 0.000801510
0.160872290 0.663051160 0.000520410
0.661043910 0.162735440 0.000896950
0.411135560 0.412811570 0.000650140
0.411084510 0.162783950 0.000850050
0.160971080 0.412864300 0.000499260
0.744454790 0.745802340 0.079740630
0.744756000 0.495492540 0.079676810
0.494510550 0.746107110 0.079594420
0.994516740 0.495770300 0.079412130
0.494600270 0.995787440 0.079949010
0.244741170 0.245991690 0.079769460
0.244543950 0.996288600 0.079615030
0.994934210 0.245650030 0.079928360
0.494559680 0.495778910 0.079507040
0.244374320 0.745810610 0.079602890
0.244495230 0.495686890 0.079344610
0.994603390 0.745612400 0.079723850
0.744858490 0.245415180 0.079890090
0.744478000 0.995727400 0.080057790
0.494616320 0.245716850 0.079853310
0.994907070 0.995173090 0.080328980
0.328386220 0.328293440 0.157290220
0.077808450 0.578374910 0.156734910
0.077907330 0.328344130 0.157402250
0.827942020 0.578143190 0.157186380
0.578136710 0.078773060 0.157823180
0.578001110 0.828756450 0.157593220
0.327865920 0.078984350 0.157652410
0.827730820 0.829216850 0.157510210
0.578667680 0.578355720 0.157005160
0.578953650 0.328227540 0.157230780
0.328081570 0.578548320 0.156721030
0.828764590 0.327745400 0.157518360
0.327226570 0.830363930 0.156878150
0.077931550 0.078628710 0.157797170
0.078379840 0.828061270 0.157945960
0.828322850 0.078395010 0.157957510
0.412299420 0.410045220 0.235166250
0.411735860 0.160793270 0.236902420
0.160533720 0.410172950 0.235358660
0.661797640 0.161234200 0.237010160
0.161248540 0.661290940 0.235630510
0.910940870 0.911731300 0.237164270
0.909346050 0.662280790 0.235473590
0.661036480 0.911925590 0.236957160
0.161275980 0.160919570 0.236883260
0.910822120 0.411386020 0.236634590
0.911386720 0.161304950 0.237115640
0.662772080 0.411028170 0.236122910
0.411319510 0.912024430 0.236717790
0.411630960 0.664312270 0.234316690
0.161529280 0.911959090 0.236883950
0.661339200 0.661722750 0.236601960
0.541206610 0.408909060 0.326566670
0.460384580 0.566809000 0.300734840
0.245971800 0.508617030 0.330086140
0.101797240 0.644085380 0.329653300
0.434310430 0.516987790 0.323341970
0.151462540 0.549512990 0.317732150
0.598097730 0.336116310 0.378160520
0.347956860 0.458861180 0.397411000
0.474631460 0.466253950 0.395222110
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085417 0.66298982 0.00064921
0.41107054 0.91301607 0.00056430
0.41098239 0.66308275 0.00059698
0.16081448 0.91306064 0.00087045
0.91086501 0.41289070 0.00068738
0.91115200 0.16270518 0.00105239
0.66105953 0.41286688 0.00071360
0.16097723 0.16304922 0.00072111
0.91091877 0.91299617 0.00106069
0.91063751 0.66315424 0.00055712
0.66083443 0.91295342 0.00080151
0.16087229 0.66305116 0.00052041
0.66104391 0.16273544 0.00089695
0.41113556 0.41281157 0.00065014
0.41108451 0.16278395 0.00085005
0.16097108 0.41286430 0.00049926
0.74445479 0.74580234 0.07974063
0.74475600 0.49549254 0.07967681
0.49451055 0.74610711 0.07959442
0.99451674 0.49577030 0.07941213
0.49460027 0.99578744 0.07994901
0.24474117 0.24599169 0.07976946
0.24454395 0.99628860 0.07961503
0.99493421 0.24565003 0.07992836
0.49455968 0.49577891 0.07950704
0.24437432 0.74581061 0.07960289
0.24449523 0.49568689 0.07934461
0.99460339 0.74561240 0.07972385
0.74485849 0.24541518 0.07989009
0.74447800 0.99572740 0.08005779
0.49461632 0.24571685 0.07985331
0.99490707 0.99517309 0.08032898
0.32838622 0.32829344 0.15729022
0.07780845 0.57837491 0.15673491
0.07790733 0.32834413 0.15740225
0.82794202 0.57814319 0.15718638
0.57813671 0.07877306 0.15782318
0.57800111 0.82875645 0.15759322
0.32786592 0.07898435 0.15765241
0.82773082 0.82921685 0.15751021
0.57866768 0.57835572 0.15700516
0.57895365 0.32822754 0.15723078
0.32808157 0.57854832 0.15672103
0.82876459 0.32774540 0.15751836
0.32722657 0.83036393 0.15687815
0.07793155 0.07862871 0.15779717
0.07837984 0.82806127 0.15794596
0.82832285 0.07839501 0.15795751
0.41229942 0.41004522 0.23516625
0.41173586 0.16079327 0.23690242
0.16053372 0.41017295 0.23535866
0.66179764 0.16123420 0.23701016
0.16124854 0.66129094 0.23563051
0.91094087 0.91173130 0.23716427
0.90934605 0.66228079 0.23547359
0.66103648 0.91192559 0.23695716
0.16127598 0.16091957 0.23688326
0.91082212 0.41138602 0.23663459
0.91138672 0.16130495 0.23711564
0.66277208 0.41102817 0.23612291
0.41131951 0.91202443 0.23671779
0.41163096 0.66431227 0.23431669
0.16152928 0.91195909 0.23688395
0.66133920 0.66172275 0.23660196
0.54120661 0.40890906 0.32656667
0.46038458 0.56680900 0.30073484
0.24597180 0.50861703 0.33008614
0.10179724 0.64408538 0.32965330
0.43431043 0.51698779 0.32334197
0.15146254 0.54951299 0.31773215
0.59809773 0.33611631 0.37816052
0.34795686 0.45886118 0.39741100
0.47463146 0.46625395 0.39522211
position of ions in cartesian coordinates (Angst):
11.00207376 6.36572086 0.01886112
9.61875569 8.76635699 0.01639428
8.23228574 6.36661313 0.01734371
6.84443911 8.76678493 0.02528867
12.38750694 3.96438507 0.01997005
11.00379806 1.56221970 0.03057447
9.61780677 3.96415636 0.02073180
2.68859334 1.56552301 0.02094998
15.16041221 8.76616592 0.03081560
13.77230787 6.36729955 0.01618568
12.38751541 8.76575546 0.02328580
5.45916521 6.36630982 0.01511917
8.23104268 1.56251024 0.02605856
6.84661836 3.96362530 0.01888814
5.46003698 1.56297601 0.02469600
4.07336235 3.96413159 0.01450471
12.38801238 7.16084828 2.31665764
11.00377222 4.75748964 2.31480352
9.61859532 7.16377455 2.31240989
13.77438406 4.76015656 2.30711392
11.00368025 9.56108931 2.32271158
4.07706305 2.36189816 2.31749522
8.23410925 9.56590122 2.31300866
12.39248352 2.35861769 2.32211165
8.23145838 4.76023923 2.30987129
6.84371658 7.16092769 2.31265596
5.45850898 4.75935570 2.30515230
15.16033172 7.15902457 2.31617014
9.61861739 2.35636277 2.32099981
13.77371657 9.56051284 2.32587190
6.84588003 2.35925927 2.31993127
16.54712558 9.55519061 2.33375063
5.46066283 3.15212140 4.56966028
4.06884632 5.55328773 4.55352719
2.68390968 3.15260810 4.57291503
12.38421690 5.55106286 4.56664348
6.84641775 0.75634240 4.58514406
11.00240914 7.95733519 4.57846317
4.07286206 0.75837111 4.58018278
13.77368941 7.96175574 4.57605152
9.62171562 5.55310347 4.56137860
8.23831330 3.15148866 4.56793341
6.84456041 5.55495273 4.55312394
11.00526924 3.14685937 4.57628830
8.23100814 7.97276947 4.55768866
1.29989348 0.75495642 4.58438840
5.45930490 7.95066039 4.58871111
9.61811050 0.75271254 4.58904667
6.84418684 3.93706409 6.83214680
5.45622320 1.54386243 6.88258672
4.05359402 3.93829049 6.83773677
8.23107716 1.54809603 6.88571683
5.45357896 6.34940900 6.84563467
15.15364548 8.75402123 6.89019410
13.75314766 6.35891309 6.84107577
12.38405780 8.75588671 6.88417705
2.68009995 1.54507510 6.88203008
12.37869030 3.94993783 6.87480562
10.99863827 1.54877534 6.88878128
9.62660085 3.94650192 6.85994008
9.61601889 8.75683573 6.87722278
8.24629215 6.37841841 6.80746503
6.84625764 8.75620836 6.88205013
11.00042730 6.35355504 6.87385764
8.26706958 3.92615521 9.48754946
8.24631419 5.44223722 8.73707249
5.54655713 4.88350491 9.58979855
4.69907026 6.18420920 9.57722351
7.68105138 4.96387706 9.39386415
4.72544719 5.27616895 9.23088535
8.49429278 3.22723297 10.98647525
6.40143617 4.40577230 11.54574813
7.84684610 4.47675425 11.48215559
--------------------------------------------------------------------------------------------------------
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 4618 (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) : 0.4224938E+04 (-0.2538389E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14392.263987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739055
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403901.49258315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69166819
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00512038
eigenvalues EBANDS = 2473.96621148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.93828251 eV
energy without entropy = 4224.93316213 energy(sigma->0) = 4224.93657572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4328730E+04 (-0.3929675E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14392.263987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739055
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403901.49258315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69166819
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00546554
eigenvalues EBANDS = -1854.76439860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.79198241 eV
energy without entropy = -103.79744794 energy(sigma->0) = -103.79380425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3224767E+03 (-0.3017763E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14392.263987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739055
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403901.49258315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69166819
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01031049
eigenvalues EBANDS = -2177.24597359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.26871244 eV
energy without entropy = -426.27902293 energy(sigma->0) = -426.27214927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8541808E+01 (-0.8434328E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14392.263987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739055
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403901.49258315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69166819
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01063481
eigenvalues EBANDS = -2185.78810554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81052007 eV
energy without entropy = -434.82115488 energy(sigma->0) = -434.81406501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2997237E+00 (-0.2988728E+00)
number of electron 674.0000009 magnetization 69.8690216
augmentation part 188.2777181 magnetization 53.6451656
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14392.263987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99283E+01 rms(broyden)= 0.99280E+01
rms(prec ) = 0.10005E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739055
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403901.49258315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69166819
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01075785
eigenvalues EBANDS = -2186.08795231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11024381 eV
energy without entropy = -435.12100166 energy(sigma->0) = -435.11382976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.4668853E+02 (-0.1105905E+02)
number of electron 674.0000009 magnetization 67.2457988
augmentation part 199.3930379 magnetization 50.5455466
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.878356 electrons x Angstroem
Tr[quadrupol] -14378.938663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022571 eV
added-field ion interaction 10.084747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73471E+01 rms(broyden)= 0.73466E+01
rms(prec ) = 0.79225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8867
0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.71448328
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403055.80483798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.24427015
PAW double counting = 52039.90312803 -50331.85338370
entropy T*S EENTRO = 0.01070522
eigenvalues EBANDS = -2909.89463228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.42171591 eV
energy without entropy = -388.43242113 energy(sigma->0) = -388.42528432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.4332393E+03 (-0.4573798E+02)
number of electron 674.0000008 magnetization 65.7639632
augmentation part 180.9678863 magnetization 46.4747129
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.563594 electrons x Angstroem
Tr[quadrupol] -14383.733073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.260337 eV
added-field ion interaction -349.525286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15650E+02 rms(broyden)= 0.15650E+02
rms(prec ) = 0.20968E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5818
1.0345 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1002.86668422
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403829.30557496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.79872829
PAW double counting = 55769.57066917 -54093.07174134
entropy T*S EENTRO = 0.01198166
eigenvalues EBANDS = -2169.79028979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -821.66099138 eV
energy without entropy = -821.67297304 energy(sigma->0) = -821.66498527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9969
total energy-change (2. order) : 0.3265708E+03 (-0.1078614E+02)
number of electron 674.0000009 magnetization 62.8440960
augmentation part 195.4720275 magnetization 51.0750473
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.878826 electrons x Angstroem
Tr[quadrupol] -14392.812825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.103271 eV
added-field ion interaction 83.234348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91409E+01 rms(broyden)= 0.91406E+01
rms(prec ) = 0.10209E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6142
1.3671 0.3170 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.78338458
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403606.26870587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41970407
PAW double counting = 57720.62958816 -56068.22087637
entropy T*S EENTRO = -0.00848246
eigenvalues EBANDS = -2475.68331451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.09015104 eV
energy without entropy = -495.08166858 energy(sigma->0) = -495.08732355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.5926387E+02 (-0.6589737E+01)
number of electron 674.0000009 magnetization 60.2607841
augmentation part 199.0901826 magnetization 49.8919879
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.824621 electrons x Angstroem
Tr[quadrupol] -14371.540805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019894 eV
added-field ion interaction -26.690298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65307E+01 rms(broyden)= 0.65304E+01
rms(prec ) = 0.90346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7036
1.6662 0.6737 0.3574 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.94211567
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -402985.98321872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.19188159
PAW double counting = 60537.37769435 -58915.53977992
entropy T*S EENTRO = -0.01493826
eigenvalues EBANDS = -2901.05858887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.82628280 eV
energy without entropy = -435.81134454 energy(sigma->0) = -435.82130338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) : 0.6346118E+02 (-0.3705110E+01)
number of electron 674.0000009 magnetization 57.9041539
augmentation part 199.6894672 magnetization 42.0288896
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.054473 electrons x Angstroem
Tr[quadrupol] -14403.501919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.123482 eV
added-field ion interaction -91.015734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26156E+01 rms(broyden)= 0.26154E+01
rms(prec ) = 0.36449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7233
1.7472 0.7095 0.7095 0.3315 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1262.51309073
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403731.01866663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.13511564
PAW double counting = 60853.67659585 -59225.38853339
entropy T*S EENTRO = -0.00729372
eigenvalues EBANDS = -2038.53396546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.36510561 eV
energy without entropy = -372.35781189 energy(sigma->0) = -372.36267437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10407
total energy-change (2. order) :-0.8918766E+01 (-0.1605747E+01)
number of electron 674.0000009 magnetization 56.1182459
augmentation part 200.9725198 magnetization 40.6301352
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.404669 electrons x Angstroem
Tr[quadrupol] -14407.207140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004791 eV
added-field ion interaction -21.549477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40557E+01 rms(broyden)= 0.40552E+01
rms(prec ) = 0.53091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
2.1805 0.7742 0.5203 0.5203 0.3005 0.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.09804000
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403696.63313068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16046055
PAW double counting = 61435.82877646 -59811.37469051
entropy T*S EENTRO = -0.01997094
eigenvalues EBANDS = -2145.60190819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.28387195 eV
energy without entropy = -381.26390100 energy(sigma->0) = -381.27721497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9945
total energy-change (2. order) : 0.1129589E+02 (-0.4289663E+00)
number of electron 674.0000009 magnetization 55.0384948
augmentation part 200.9016146 magnetization 39.4860854
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.165945 electrons x Angstroem
Tr[quadrupol] -14401.970286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000806 eV
added-field ion interaction -6.856445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18604E+01 rms(broyden)= 0.18603E+01
rms(prec ) = 0.21693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
2.1275 0.5568 0.5568 0.1191 0.6037 0.5070 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.79505632
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403611.41780467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39290382
PAW double counting = 62222.25962308 -60606.26692188
entropy T*S EENTRO = -0.01754771
eigenvalues EBANDS = -2224.99183858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.98797826 eV
energy without entropy = -369.97043055 energy(sigma->0) = -369.98212902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10132
total energy-change (2. order) :-0.1402014E+01 (-0.1475698E+00)
number of electron 674.0000009 magnetization 54.1612933
augmentation part 200.9724038 magnetization 39.0415377
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.075963 electrons x Angstroem
Tr[quadrupol] -14397.086056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 2.005396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14691E+01 rms(broyden)= 0.14690E+01
rms(prec ) = 0.15882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
2.1035 0.6244 0.6244 0.1191 0.4828 0.4828 0.3062 0.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65753456
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403517.87142353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.02476525
PAW double counting = 62135.06657301 -60517.88951414
entropy T*S EENTRO = -0.01316149
eigenvalues EBANDS = -2328.62331747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.38999247 eV
energy without entropy = -371.37683097 energy(sigma->0) = -371.38560530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) :-0.2213565E+01 (-0.7863352E-01)
number of electron 674.0000009 magnetization 51.1404296
augmentation part 200.9446761 magnetization 35.0923596
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.176599 electrons x Angstroem
Tr[quadrupol] -14394.801102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000912 eV
added-field ion interaction 5.715937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10819E+01 rms(broyden)= 0.10819E+01
rms(prec ) = 0.11146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
2.1973 0.9599 0.9599 0.6909 0.4979 0.4979 0.2997 0.1191 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.36733167
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403470.54606225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.80599011
PAW double counting = 62062.01082323 -60443.56346980
entropy T*S EENTRO = -0.01042559
eigenvalues EBANDS = -2380.92629646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.60355772 eV
energy without entropy = -373.59313212 energy(sigma->0) = -373.60008252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11450
total energy-change (2. order) :-0.9054200E+01 (-0.2000834E+00)
number of electron 674.0000009 magnetization 48.5033169
augmentation part 200.8618746 magnetization 33.0810619
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.386368 electrons x Angstroem
Tr[quadrupol] -14389.946723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004367 eV
added-field ion interaction 10.199920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13771E+01 rms(broyden)= 0.13771E+01
rms(prec ) = 0.16350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
2.2407 1.1171 1.1171 0.7718 0.5399 0.5399 0.1191 0.4083 0.2909 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.84785966
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403394.25566973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.89626063
PAW double counting = 62237.32942530 -60619.18529549
entropy T*S EENTRO = -0.01069876
eigenvalues EBANDS = -2464.53819073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65775775 eV
energy without entropy = -382.64705899 energy(sigma->0) = -382.65419150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.4738943E+01 (-0.1850238E+00)
number of electron 674.0000009 magnetization 46.7882591
augmentation part 200.5459811 magnetization 31.4506544
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.466036 electrons x Angstroem
Tr[quadrupol] -14389.065149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006354 eV
added-field ion interaction 24.817417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12555E+01 rms(broyden)= 0.12555E+01
rms(prec ) = 0.15685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.1492 1.1105 1.1105 1.0004 0.5693 0.5693 0.5469 0.1191 0.2900 0.2638
0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.46337005
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403392.97917365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.14909305
PAW double counting = 62260.15337235 -60640.57793275
entropy T*S EENTRO = -0.00816196
eigenvalues EBANDS = -2483.85581895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.39670049 eV
energy without entropy = -387.38853853 energy(sigma->0) = -387.39397983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10789
total energy-change (2. order) :-0.1900653E+01 (-0.1094652E+00)
number of electron 674.0000009 magnetization 44.6394692
augmentation part 200.2852467 magnetization 29.9569908
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.470200 electrons x Angstroem
Tr[quadrupol] -14390.333248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006468 eV
added-field ion interaction 30.650774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75753E+00 rms(broyden)= 0.75750E+00
rms(prec ) = 0.86488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
2.2286 1.5000 0.9663 0.9663 0.6124 0.6124 0.4889 0.4889 0.1191 0.2980
0.2348 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.29661368
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403424.27627637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.72253651
PAW double counting = 62131.54870314 -60509.83835321
entropy T*S EENTRO = -0.00868291
eigenvalues EBANDS = -2461.00044614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.29735394 eV
energy without entropy = -389.28867103 energy(sigma->0) = -389.29445964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10677
total energy-change (2. order) :-0.3582536E+01 (-0.6554558E-01)
number of electron 674.0000009 magnetization 42.7786998
augmentation part 200.2961629 magnetization 28.8815215
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.598026 electrons x Angstroem
Tr[quadrupol] -14389.393908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010463 eV
added-field ion interaction 38.983312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72153E+00 rms(broyden)= 0.72152E+00
rms(prec ) = 0.79378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
2.1816 1.9662 0.8733 0.8733 0.7042 0.7042 0.5152 0.5152 0.1191 0.3292
0.2926 0.2289 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.62515665
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403401.79513256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.02694707
PAW double counting = 62087.37465828 -60465.51470748
entropy T*S EENTRO = -0.01317315
eigenvalues EBANDS = -2492.84219058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.87989043 eV
energy without entropy = -392.86671728 energy(sigma->0) = -392.87549938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.2373882E+01 (-0.4697898E-01)
number of electron 674.0000009 magnetization 40.5390156
augmentation part 200.3986237 magnetization 27.4260233
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.684803 electrons x Angstroem
Tr[quadrupol] -14388.074096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013719 eV
added-field ion interaction 46.683186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72755E+00 rms(broyden)= 0.72754E+00
rms(prec ) = 0.81733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
2.1999 2.1999 0.8692 0.8692 0.8398 0.8398 0.5383 0.5383 0.4613 0.1191
0.2943 0.2637 0.2219 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.32177343
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403366.53244489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.37566146
PAW double counting = 62031.19444016 -60409.27023953
entropy T*S EENTRO = -0.01432181
eigenvalues EBANDS = -2536.58719281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.25377263 eV
energy without entropy = -395.23945082 energy(sigma->0) = -395.24899870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.2096916E+01 (-0.5141464E-01)
number of electron 674.0000009 magnetization 36.6159525
augmentation part 200.4553727 magnetization 24.3708669
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.766322 electrons x Angstroem
Tr[quadrupol] -14387.024218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017180 eV
added-field ion interaction 47.667505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72428E+00 rms(broyden)= 0.72428E+00
rms(prec ) = 0.81691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7810
2.4212 2.4212 1.1632 1.1632 0.7014 0.7014 0.5585 0.5585 0.6107 0.1191
0.3507 0.2957 0.2561 0.1837 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.30263239
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403346.18077844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.98294105
PAW double counting = 61958.07273806 -60335.82878785
entropy T*S EENTRO = -0.01466624
eigenvalues EBANDS = -2558.94331902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.35068868 eV
energy without entropy = -397.33602244 energy(sigma->0) = -397.34579993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12323
total energy-change (2. order) :-0.3308603E+01 (-0.1266667E+00)
number of electron 674.0000009 magnetization 31.1359255
augmentation part 200.3987297 magnetization 20.3393046
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.805631 electrons x Angstroem
Tr[quadrupol] -14386.854418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018988 eV
added-field ion interaction 47.708931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62217E+00 rms(broyden)= 0.62216E+00
rms(prec ) = 0.67202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8718
3.5788 2.3640 1.4330 1.4330 0.6981 0.6981 0.5634 0.5634 0.6628 0.5913
0.1191 0.2961 0.3204 0.2376 0.1833 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.34225037
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403343.09969781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.78795918
PAW double counting = 61805.64573284 -60182.17355337
entropy T*S EENTRO = -0.01581671
eigenvalues EBANDS = -2564.40471736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.65929150 eV
energy without entropy = -400.64347479 energy(sigma->0) = -400.65401926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12889
total energy-change (2. order) :-0.4589749E+01 (-0.1873106E+00)
number of electron 674.0000009 magnetization 27.1180948
augmentation part 200.1935044 magnetization 18.2114755
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.711859 electrons x Angstroem
Tr[quadrupol] -14387.292966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014825 eV
added-field ion interaction 29.412327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54895E+00 rms(broyden)= 0.54894E+00
rms(prec ) = 0.57873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
4.6808 2.2816 1.5237 1.5237 0.7219 0.7219 0.6702 0.6702 0.5544 0.5544
0.1191 0.3713 0.2949 0.2949 0.2387 0.1835 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.04980915
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403366.90797670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.44267143
PAW double counting = 61688.58509702 -60064.06088305
entropy T*S EENTRO = -0.01348417
eigenvalues EBANDS = -2524.60282523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.24904020 eV
energy without entropy = -405.23555603 energy(sigma->0) = -405.24454547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12144
total energy-change (2. order) :-0.3053281E+01 (-0.8789389E-01)
number of electron 674.0000009 magnetization 24.0775655
augmentation part 200.0630055 magnetization 16.8247265
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.582947 electrons x Angstroem
Tr[quadrupol] -14388.630576
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009942 eV
added-field ion interaction 25.825269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54726E+00 rms(broyden)= 0.54725E+00
rms(prec ) = 0.56990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
5.5706 2.3164 1.5996 1.5996 0.7509 0.7509 0.6869 0.6869 0.5538 0.5538
0.4263 0.1191 0.2975 0.3084 0.2411 0.2116 0.1834 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.46763468
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403387.63547663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.99016513
PAW double counting = 61628.86516772 -60004.08574718
entropy T*S EENTRO = -0.02388916
eigenvalues EBANDS = -2501.13872691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.30232099 eV
energy without entropy = -408.27843183 energy(sigma->0) = -408.29435793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11586
total energy-change (2. order) :-0.1842974E+01 (-0.4495050E-01)
number of electron 674.0000009 magnetization 22.3257379
augmentation part 200.0160436 magnetization 16.4248661
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.431087 electrons x Angstroem
Tr[quadrupol] -14389.809854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005437 eV
added-field ion interaction 16.525295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50258E+00 rms(broyden)= 0.50257E+00
rms(prec ) = 0.51213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9168
5.7653 2.3400 1.6190 1.6190 0.7574 0.7574 0.6795 0.6795 0.5539 0.5539
0.4072 0.3005 0.3008 0.1191 0.2435 0.2168 0.1832 0.1927 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.17216578
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403406.28467191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42248811
PAW double counting = 61577.63209505 -59952.76678106
entropy T*S EENTRO = -0.02955135
eigenvalues EBANDS = -2473.54959140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.14529542 eV
energy without entropy = -410.11574407 energy(sigma->0) = -410.13544497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10882
total energy-change (2. order) :-0.8235106E+00 (-0.1334542E-01)
number of electron 674.0000009 magnetization 21.5697904
augmentation part 199.9893145 magnetization 16.5044099
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.329816 electrons x Angstroem
Tr[quadrupol] -14390.712083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003182 eV
added-field ion interaction 11.659130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50267E+00 rms(broyden)= 0.50267E+00
rms(prec ) = 0.50966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8949
5.5513 2.3093 1.5942 1.5942 0.5371 0.7565 0.7565 0.7026 0.7026 0.5549
0.5549 0.4497 0.1191 0.3205 0.3026 0.2915 0.2380 0.2065 0.1834 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.30825456
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403419.61503741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72633429
PAW double counting = 61542.22231920 -59917.24327297
entropy T*S EENTRO = -0.02951552
eigenvalues EBANDS = -2455.59643954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.96880604 eV
energy without entropy = -410.93929052 energy(sigma->0) = -410.95896753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10517
total energy-change (2. order) :-0.2508146E+00 (-0.2800708E-02)
number of electron 674.0000009 magnetization 22.4522943
augmentation part 199.9820497 magnetization 17.7716178
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.353854 electrons x Angstroem
Tr[quadrupol] -14391.693398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003663 eV
added-field ion interaction 26.233837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50570E+00 rms(broyden)= 0.50570E+00
rms(prec ) = 0.51026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9027
5.5007 2.3049 1.3053 1.5787 1.5787 0.7675 0.7675 0.7024 0.7024 0.5550
0.5550 0.4109 0.4109 0.1191 0.3250 0.2909 0.2805 0.2378 0.2071 0.1835
0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.88248112
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403424.20401706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51545412
PAW double counting = 61527.64457712 -59902.60513283
entropy T*S EENTRO = -0.02899404
eigenvalues EBANDS = -2465.68254046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21962066 eV
energy without entropy = -411.19062662 energy(sigma->0) = -411.20995598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10218
total energy-change (2. order) :-0.3018464E-01 (-0.1438427E-02)
number of electron 674.0000009 magnetization 24.4677418
augmentation part 199.9918580 magnetization 19.3048135
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.367629 electrons x Angstroem
Tr[quadrupol] -14391.154502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003954 eV
added-field ion interaction 19.577045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50052E+00 rms(broyden)= 0.50052E+00
rms(prec ) = 0.50939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9637
5.5757 2.8169 2.3140 1.5589 1.5589 0.8033 0.8033 0.5592 0.5592 0.6751
0.6751 0.5969 0.5969 0.1191 0.3396 0.3111 0.2915 0.2488 0.2366 0.2066
0.1834 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.22539884
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403421.92490188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48573784
PAW double counting = 61536.72561416 -59911.67178785
entropy T*S EENTRO = -0.03011093
eigenvalues EBANDS = -2461.31830685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.24980530 eV
energy without entropy = -411.21969438 energy(sigma->0) = -411.23976833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12501
total energy-change (2. order) :-0.1305313E+00 (-0.7344963E-02)
number of electron 674.0000009 magnetization 26.9090469
augmentation part 200.0209383 magnetization 20.6226653
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.476737 electrons x Angstroem
Tr[quadrupol] -14390.712406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006649 eV
added-field ion interaction 21.120036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59793E+00 rms(broyden)= 0.59792E+00
rms(prec ) = 0.69392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
5.5304 3.7830 2.3383 1.5823 1.5823 0.8033 0.8033 0.6968 0.6968 0.5578
0.5578 0.6478 0.6478 0.1191 0.3363 0.3179 0.2849 0.2606 0.2366 0.1835
0.2056 0.2056 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.76569458
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403417.89863853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53649312
PAW double counting = 61545.52591242 -59920.45417582
entropy T*S EENTRO = -0.02475852
eigenvalues EBANDS = -2467.08941527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38033665 eV
energy without entropy = -411.35557814 energy(sigma->0) = -411.37208381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12562
total energy-change (2. order) :-0.4106585E+00 (-0.7066359E-02)
number of electron 674.0000009 magnetization 29.6989770
augmentation part 200.0547669 magnetization 22.0494312
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.607422 electrons x Angstroem
Tr[quadrupol] -14391.435112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010794 eV
added-field ion interaction 48.657380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69743E+00 rms(broyden)= 0.69742E+00
rms(prec ) = 0.88594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
5.5331 4.5787 2.4030 1.6388 1.6388 0.8157 0.8157 0.7094 0.7094 0.5540
0.5540 0.6381 0.6381 0.1191 0.3610 0.3610 0.3113 0.3058 0.2797 0.2380
0.2072 0.1834 0.1808 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.29889295
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403412.30876201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43129345
PAW double counting = 61561.49556979 -59936.50936323
entropy T*S EENTRO = -0.02232734
eigenvalues EBANDS = -2500.43485015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79099518 eV
energy without entropy = -411.76866784 energy(sigma->0) = -411.78355274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11734
total energy-change (2. order) : 0.2631245E+00 (-0.5469748E-02)
number of electron 674.0000009 magnetization 36.0697045
augmentation part 200.0642977 magnetization 27.1446373
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.638993 electrons x Angstroem
Tr[quadrupol] -14391.420581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011945 eV
added-field ion interaction 62.625486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67147E+00 rms(broyden)= 0.67147E+00
rms(prec ) = 0.84310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
7.5207 5.6726 2.4674 1.6163 1.6163 0.9414 0.9414 0.7484 0.7484 0.5550
0.5550 0.6190 0.6190 0.4878 0.4878 0.1191 0.3298 0.2949 0.3186 0.2526
0.2377 0.2068 0.1834 0.1736 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.26584808
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403403.51001452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84353738
PAW double counting = 61578.76851710 -59953.81890073
entropy T*S EENTRO = -0.01511554
eigenvalues EBANDS = -2523.32029384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.52787070 eV
energy without entropy = -411.51275516 energy(sigma->0) = -411.52283219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14250
total energy-change (2. order) : 0.6816997E+00 (-0.2080270E-01)
number of electron 674.0000009 magnetization 25.7873834
augmentation part 200.0957514 magnetization 15.4159632
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.799943 electrons x Angstroem
Tr[quadrupol] -14389.569153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018721 eV
added-field ion interaction 85.559749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78989E+00 rms(broyden)= 0.78988E+00
rms(prec ) = 0.89015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
7.2093 2.9539 2.3783 1.6691 1.6691 0.8766 0.8995 0.8995 0.7413 0.7413
0.5551 0.5551 0.6324 0.6324 0.5129 0.5129 0.1191 0.2958 0.3237 0.3237
0.2536 0.2378 0.2069 0.1834 0.1737 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.19333581
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403363.25054253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98190508
PAW double counting = 61621.68463710 -59996.91618275
entropy T*S EENTRO = 0.00104340
eigenvalues EBANDS = -2586.79891843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84617095 eV
energy without entropy = -410.84721436 energy(sigma->0) = -410.84651875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15355
total energy-change (2. order) :-0.9842963E+00 (-0.4997971E-01)
number of electron 674.0000009 magnetization 18.4340678
augmentation part 200.0634760 magnetization 10.8210089
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.448959 electrons x Angstroem
Tr[quadrupol] -14392.584218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005897 eV
added-field ion interaction 49.358949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59804E+00 rms(broyden)= 0.59802E+00
rms(prec ) = 0.69652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
9.9639 2.2628 1.9244 1.9244 1.7526 1.7526 1.0032 1.0032 0.7491 0.7491
0.5564 0.5564 0.6044 0.6044 0.5917 0.5917 0.1191 0.3528 0.3205 0.2990
0.2990 0.2527 0.2378 0.2070 0.1834 0.1736 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.00535965
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403422.53695100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40528682
PAW double counting = 61539.47551509 -59914.63519347
entropy T*S EENTRO = -0.01319999
eigenvalues EBANDS = -2490.78983569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83046723 eV
energy without entropy = -411.81726724 energy(sigma->0) = -411.82606723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15914
total energy-change (2. order) :-0.6245749E+00 (-0.5819299E-01)
number of electron 674.0000009 magnetization 13.2838799
augmentation part 200.0076496 magnetization 8.8790764
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.016935 electrons x Angstroem
Tr[quadrupol] -14394.558393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.952352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56826E+00 rms(broyden)= 0.56823E+00
rms(prec ) = 0.58394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
13.1781 2.0654 2.0654 2.0695 1.9706 1.9706 1.0742 1.0742 0.7444 0.7444
0.5573 0.5573 0.6470 0.6470 0.6332 0.6332 0.3909 0.1191 0.3156 0.3156
0.2990 0.2548 0.2379 0.2296 0.2069 0.1834 0.1736 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.69994726
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403467.14538576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57097397
PAW double counting = 61499.13069048 -59874.72638166
entropy T*S EENTRO = -0.02986291
eigenvalues EBANDS = -2395.21357485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45504212 eV
energy without entropy = -412.42517921 energy(sigma->0) = -412.44508782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14474
total energy-change (2. order) :-0.1156560E+01 (-0.2124043E-01)
number of electron 674.0000009 magnetization 8.1149137
augmentation part 199.9427056 magnetization 5.7834515
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.168274 electrons x Angstroem
Tr[quadrupol] -14397.623324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000828 eV
added-field ion interaction -12.977495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64170E+00 rms(broyden)= 0.64169E+00
rms(prec ) = 0.70777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
15.9387 1.9735 1.9735 2.1329 2.1329 1.9978 1.1108 1.1108 0.7505 0.7505
0.6712 0.6712 0.5572 0.5572 0.6350 0.6350 0.3992 0.1191 0.3135 0.3135
0.3042 0.2849 0.2525 0.2377 0.2069 0.1681 0.1736 0.1835 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.67398381
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403513.70318114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41721390
PAW double counting = 61505.72362574 -59881.87892309
entropy T*S EENTRO = -0.01042738
eigenvalues EBANDS = -2336.09244550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61160229 eV
energy without entropy = -413.60117492 energy(sigma->0) = -413.60812650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13367
total energy-change (2. order) :-0.3717669E+00 (-0.1082707E-01)
number of electron 674.0000009 magnetization 4.8905103
augmentation part 199.9265179 magnetization 3.7474579
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.336477 electrons x Angstroem
Tr[quadrupol] -14399.956047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003312 eV
added-field ion interaction -27.957291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53039E+00 rms(broyden)= 0.53038E+00
rms(prec ) = 0.62945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
17.0030 2.1855 2.1855 1.8988 1.8988 1.9943 1.1210 1.1210 0.7565 0.7565
0.6763 0.6763 0.5570 0.5570 0.6559 0.6166 0.3992 0.1191 0.3138 0.3138
0.3076 0.2831 0.2485 0.2374 0.2067 0.1835 0.1937 0.1734 0.1684 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.69170374
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403547.83222499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97154136
PAW double counting = 61491.21611266 -59867.79442196
entropy T*S EENTRO = 0.01402422
eigenvalues EBANDS = -2286.50865564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98336923 eV
energy without entropy = -413.99739346 energy(sigma->0) = -413.98804397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.1792294E+00 (-0.3365133E-02)
number of electron 674.0000009 magnetization 4.8757534
augmentation part 199.9515364 magnetization 4.0723279
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.438602 electrons x Angstroem
Tr[quadrupol] -14400.918379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005628 eV
added-field ion interaction -36.442690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39832E+00 rms(broyden)= 0.39832E+00
rms(prec ) = 0.48463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
17.0660 2.1897 2.1897 1.9168 1.9168 1.9834 1.1078 1.1078 0.7589 0.7589
0.7225 0.6644 0.6644 0.5576 0.5576 0.5882 0.3359 0.3359 0.4031 0.1191
0.3171 0.3171 0.2980 0.2645 0.2486 0.2376 0.2069 0.1834 0.1736 0.1678
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.20398977
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403558.28541403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.66632478
PAW double counting = 61472.68218131 -59849.49671072
entropy T*S EENTRO = 0.00968311
eigenvalues EBANDS = -2267.20120417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16259859 eV
energy without entropy = -414.17228170 energy(sigma->0) = -414.16582630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) :-0.2880353E+00 (-0.5443950E-03)
number of electron 674.0000009 magnetization 4.9965524
augmentation part 199.9667358 magnetization 4.2114075
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.433539 electrons x Angstroem
Tr[quadrupol] -14400.711479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005499 eV
added-field ion interaction -36.022038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37308E+00 rms(broyden)= 0.37308E+00
rms(prec ) = 0.45107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
17.8585 2.2617 2.2617 2.0004 2.0004 1.8175 1.1537 1.1537 0.9745 0.9745
0.6889 0.6889 0.7183 0.6574 0.6574 0.5568 0.5568 0.5848 0.4552 0.1191
0.3653 0.3163 0.3163 0.2965 0.2556 0.2436 0.2373 0.2070 0.1834 0.1736
0.1676 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.62477072
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403552.03393697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34828627
PAW double counting = 61478.01757613 -59854.91307363
entropy T*S EENTRO = 0.00905125
eigenvalues EBANDS = -2273.76185897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.45063385 eV
energy without entropy = -414.45968510 energy(sigma->0) = -414.45365093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12753
total energy-change (2. order) :-0.4653944E+00 (-0.3345937E-02)
number of electron 674.0000009 magnetization 3.9211774
augmentation part 200.0158644 magnetization 3.1582092
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.433899 electrons x Angstroem
Tr[quadrupol] -14400.268287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005508 eV
added-field ion interaction -36.051956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31909E+00 rms(broyden)= 0.31909E+00
rms(prec ) = 0.37941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
19.0164 2.3214 2.3214 1.8703 1.8703 1.6399 1.5579 1.5579 0.9576 0.9576
0.7084 0.7084 0.6508 0.6508 0.5567 0.5567 0.6179 0.5325 0.5325 0.3823
0.1191 0.3179 0.3179 0.2905 0.2905 0.2568 0.2429 0.2370 0.2069 0.1834
0.1736 0.1677 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.59484388
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403531.97196422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75631927
PAW double counting = 61517.04833177 -59894.49445295
entropy T*S EENTRO = 0.00871092
eigenvalues EBANDS = -2293.11636827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91602824 eV
energy without entropy = -414.92473916 energy(sigma->0) = -414.91893188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12059
total energy-change (2. order) :-0.1954498E+00 (-0.1896013E-02)
number of electron 674.0000009 magnetization 2.7158468
augmentation part 200.0610324 magnetization 2.1330892
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.474522 electrons x Angstroem
Tr[quadrupol] -14400.406960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006587 eV
added-field ion interaction -38.011466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24713E+00 rms(broyden)= 0.24713E+00
rms(prec ) = 0.29174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3174
20.2258 2.4565 2.4565 1.7723 1.7723 1.6785 1.6785 1.5443 0.9892 0.9892
0.7212 0.7212 0.6376 0.6376 0.5568 0.5568 0.6108 0.5081 0.5081 0.4843
0.3801 0.1191 0.3167 0.3167 0.2988 0.2595 0.2455 0.2373 0.2069 0.1834
0.2150 0.1736 0.1676 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.63425378
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403521.56147097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.40743544
PAW double counting = 61526.96842849 -59904.83681012
entropy T*S EENTRO = 0.00441006
eigenvalues EBANDS = -2300.98627611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11147806 eV
energy without entropy = -415.11588813 energy(sigma->0) = -415.11294809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10735
total energy-change (2. order) :-0.1379113E+00 (-0.8287666E-03)
number of electron 674.0000009 magnetization 1.2117417
augmentation part 200.0784624 magnetization 0.8653951
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.506707 electrons x Angstroem
Tr[quadrupol] -14400.714512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007511 eV
added-field ion interaction -39.077800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20893E+00 rms(broyden)= 0.20893E+00
rms(prec ) = 0.25110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
21.7588 2.7025 2.7025 1.7248 1.7248 1.6739 1.6739 1.5009 1.0249 1.0249
0.7607 0.7607 0.6529 0.6529 0.5541 0.5541 0.5711 0.5711 0.6144 0.5605
0.3928 0.1191 0.3192 0.3192 0.2984 0.2844 0.2545 0.2424 0.2372 0.2070
0.1834 0.1736 0.1676 0.1640 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.56699613
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403518.94765611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18493869
PAW double counting = 61526.33743162 -59904.39163442
entropy T*S EENTRO = 0.00158694
eigenvalues EBANDS = -2302.25960359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24938938 eV
energy without entropy = -415.25097632 energy(sigma->0) = -415.24991836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) :-0.5983230E-01 (-0.1085944E-02)
number of electron 674.0000009 magnetization 0.8380105
augmentation part 200.0932434 magnetization 0.8089530
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.523627 electrons x Angstroem
Tr[quadrupol] -14400.951366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008021 eV
added-field ion interaction -38.820385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20091E+00 rms(broyden)= 0.20090E+00
rms(prec ) = 0.25097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
22.0493 2.8225 2.8225 1.7211 1.7211 1.6547 1.6547 1.5423 1.0366 1.0366
0.7902 0.7902 0.6375 0.6375 0.5997 0.5997 0.5530 0.5530 0.6277 0.5451
0.4407 0.1191 0.3456 0.3089 0.3089 0.2913 0.2696 0.2372 0.2456 0.2456
0.2069 0.1834 0.1736 0.1638 0.1674 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.82390090
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403512.87364378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03475092
PAW double counting = 61530.53041136 -59908.76538523
entropy T*S EENTRO = -0.00043716
eigenvalues EBANDS = -2308.31737005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30922168 eV
energy without entropy = -415.30878452 energy(sigma->0) = -415.30907596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10535
total energy-change (2. order) :-0.1118258E+00 (-0.4927018E-03)
number of electron 674.0000009 magnetization 0.9579826
augmentation part 200.1006433 magnetization 1.0095157
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.496758 electrons x Angstroem
Tr[quadrupol] -14400.577836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007219 eV
added-field ion interaction -35.346259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17394E+00 rms(broyden)= 0.17394E+00
rms(prec ) = 0.21755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
22.2809 2.9169 2.9169 1.7212 1.7212 1.6582 1.6582 1.6319 1.1113 1.1113
0.8208 0.8208 0.6347 0.6347 0.6757 0.6757 0.5566 0.5566 0.6115 0.5659
0.5659 0.3864 0.1191 0.3545 0.3152 0.3152 0.2985 0.2664 0.2466 0.2374
0.2429 0.2069 0.1834 0.1736 0.1637 0.1678 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.29882856
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403498.56167695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85416881
PAW double counting = 61543.29850343 -59921.62427899
entropy T*S EENTRO = -0.00065176
eigenvalues EBANDS = -2325.94449194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42104748 eV
energy without entropy = -415.42039572 energy(sigma->0) = -415.42083022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11286
total energy-change (2. order) :-0.1892899E+00 (-0.7530835E-03)
number of electron 674.0000009 magnetization 0.8062100
augmentation part 200.1177701 magnetization 0.8281172
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.445566 electrons x Angstroem
Tr[quadrupol] -14400.018618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005808 eV
added-field ion interaction -21.068536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10979E+00 rms(broyden)= 0.10979E+00
rms(prec ) = 0.12944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
22.7787 2.9017 2.9017 1.7257 1.7257 1.6714 1.6714 1.6512 1.2024 1.2024
0.8334 0.8334 0.7338 0.7338 0.6491 0.6491 0.5562 0.5562 0.5826 0.5826
0.5536 0.4753 0.1191 0.3668 0.3118 0.3118 0.3068 0.2854 0.2574 0.2370
0.2450 0.2450 0.2069 0.1834 0.1736 0.1637 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.57796306
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403472.01953840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56394746
PAW double counting = 61557.18888551 -59935.58030979
entropy T*S EENTRO = -0.00099788
eigenvalues EBANDS = -2366.59883873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61033741 eV
energy without entropy = -415.60933952 energy(sigma->0) = -415.61000478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10853
total energy-change (2. order) :-0.1889676E+00 (-0.4204391E-03)
number of electron 674.0000009 magnetization 0.8403588
augmentation part 200.1323826 magnetization 0.8820427
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.391972 electrons x Angstroem
Tr[quadrupol] -14399.175608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004495 eV
added-field ion interaction -20.873349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91032E-01 rms(broyden)= 0.91031E-01
rms(prec ) = 0.10876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
22.9069 2.9516 2.9516 1.7291 1.7291 1.6735 1.5896 1.5896 1.3596 1.3596
0.9707 0.9707 0.7512 0.7512 0.6357 0.6357 0.5554 0.5554 0.6037 0.6037
0.5517 0.5517 0.4754 0.3674 0.1191 0.3130 0.3130 0.2975 0.2975 0.2571
0.2374 0.2427 0.2427 0.2069 0.1834 0.1736 0.1637 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.77446334
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403452.15201697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29280744
PAW double counting = 61564.58329693 -59943.03373694
entropy T*S EENTRO = -0.00115001
eigenvalues EBANDS = -2386.52152018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79930504 eV
energy without entropy = -415.79815503 energy(sigma->0) = -415.79892170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10942
total energy-change (2. order) :-0.7128500E-01 (-0.3561826E-03)
number of electron 674.0000009 magnetization 1.0098928
augmentation part 200.1482030 magnetization 1.0229692
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.331838 electrons x Angstroem
Tr[quadrupol] -14398.372499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003221 eV
added-field ion interaction -17.671078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79138E-01 rms(broyden)= 0.79137E-01
rms(prec ) = 0.97556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
22.9106 3.1529 3.1529 1.7349 1.7349 1.8389 1.6785 1.6785 1.3629 1.3629
1.0344 1.0344 0.7695 0.7695 0.6367 0.6367 0.5556 0.5556 0.6219 0.6219
0.5937 0.5937 0.5285 0.3761 0.1191 0.3439 0.3100 0.3100 0.2986 0.2808
0.2545 0.2373 0.2421 0.2421 0.2069 0.1834 0.1736 0.1637 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.97800774
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403432.75455203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15600198
PAW double counting = 61568.99223938 -59947.47499915
entropy T*S EENTRO = -0.00131697
eigenvalues EBANDS = -2409.02452234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87059004 eV
energy without entropy = -415.86927307 energy(sigma->0) = -415.87015105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12521
total energy-change (2. order) :-0.7851986E-01 (-0.8879257E-03)
number of electron 674.0000009 magnetization 0.8730155
augmentation part 200.1685451 magnetization 0.8116908
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.221308 electrons x Angstroem
Tr[quadrupol] -14396.902981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001433 eV
added-field ion interaction -9.804216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54416E-01 rms(broyden)= 0.54412E-01
rms(prec ) = 0.65888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
22.8997 3.4385 3.4385 2.2292 1.7397 1.7397 1.8566 1.8566 1.4198 1.4198
1.0350 1.0350 0.7768 0.7768 0.7014 0.7014 0.6374 0.6374 0.6309 0.6309
0.5557 0.5557 0.5115 0.4793 0.1191 0.3686 0.3156 0.3108 0.3108 0.2965
0.2707 0.2528 0.2374 0.2419 0.2419 0.2069 0.1834 0.1736 0.1637 0.1676
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.84665836
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403397.51823034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98192884
PAW double counting = 61579.79299705 -59958.31327673
entropy T*S EENTRO = -0.00174447
eigenvalues EBANDS = -2451.99599397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94910990 eV
energy without entropy = -415.94736543 energy(sigma->0) = -415.94852841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13054
total energy-change (2. order) :-0.1058380E+00 (-0.1190810E-02)
number of electron 674.0000009 magnetization 0.4267780
augmentation part 200.1802803 magnetization 0.3322015
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.093142 electrons x Angstroem
Tr[quadrupol] -14394.936090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction -2.736802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44051E-01 rms(broyden)= 0.44046E-01
rms(prec ) = 0.52397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
23.1533 5.5287 2.9963 2.9963 1.7393 1.7393 1.8093 1.8093 1.5071 1.5071
1.0416 1.0416 0.7751 0.7751 0.7613 0.7613 0.6361 0.6361 0.5557 0.5557
0.6325 0.6325 0.5524 0.5524 0.3987 0.1191 0.3637 0.3106 0.3106 0.3037
0.2975 0.2665 0.2507 0.2374 0.2422 0.2422 0.2069 0.1834 0.1736 0.1637
0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.91525135
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403354.07633227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79037929
PAW double counting = 61585.37347835 -59963.83209158
entropy T*S EENTRO = -0.00182859
eigenvalues EBANDS = -2502.48235586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05494794 eV
energy without entropy = -416.05311935 energy(sigma->0) = -416.05433841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12755
total energy-change (2. order) :-0.1113039E+00 (-0.1161058E-02)
number of electron 674.0000009 magnetization 0.0504067
augmentation part 200.1949658 magnetization -0.0026194
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.005580 electrons x Angstroem
Tr[quadrupol] -14392.862658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.380380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38609E-01 rms(broyden)= 0.38605E-01
rms(prec ) = 0.42257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
23.5367 7.2576 2.7844 2.7844 1.7385 1.7385 1.7446 1.7446 1.5498 1.5498
1.0187 1.0187 1.0254 0.7748 0.7748 0.6395 0.6395 0.7103 0.5557 0.5557
0.6168 0.6168 0.6126 0.6126 0.4352 0.1191 0.3686 0.3447 0.3138 0.3138
0.2977 0.2977 0.2652 0.2483 0.2373 0.2426 0.2426 0.2069 0.1834 0.1736
0.1637 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.03268685
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403311.99883508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59610554
PAW double counting = 61588.89873712 -59967.31223632
entropy T*S EENTRO = -0.00178543
eigenvalues EBANDS = -2547.63947586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16625183 eV
energy without entropy = -416.16446640 energy(sigma->0) = -416.16565668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.4179659E-01 (-0.2557268E-03)
number of electron 674.0000009 magnetization -0.0451303
augmentation part 200.1989519 magnetization -0.0207042
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.009567 electrons x Angstroem
Tr[quadrupol] -14392.481507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.823482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38275E-01 rms(broyden)= 0.38274E-01
rms(prec ) = 0.40831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
23.6439 7.8861 2.7049 2.7049 1.7383 1.7383 1.9724 1.7362 1.7362 1.2214
1.2214 1.0641 1.0641 0.7758 0.7758 0.6410 0.6410 0.5557 0.5557 0.6356
0.6356 0.6538 0.6538 0.6036 0.4582 0.4582 0.1191 0.3682 0.3187 0.3108
0.3108 0.2970 0.2836 0.2624 0.2492 0.2375 0.2424 0.2424 0.2069 0.1834
0.1736 0.1637 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47578649
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403302.54718457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52866645
PAW double counting = 61595.08752751 -59973.55762864
entropy T*S EENTRO = -0.00166981
eigenvalues EBANDS = -2557.45209721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20804842 eV
energy without entropy = -416.20637860 energy(sigma->0) = -416.20749181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10823
total energy-change (2. order) :-0.2137451E-01 (-0.1399728E-03)
number of electron 674.0000009 magnetization -0.0538957
augmentation part 200.2010241 magnetization 0.0020792
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.005548 electrons x Angstroem
Tr[quadrupol] -14392.337083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.527205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35569E-01 rms(broyden)= 0.35569E-01
rms(prec ) = 0.37929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
23.5885 5.1774 2.9615 1.6149 1.6149 1.9149 1.9149 1.6954 1.6954 1.1486
1.1486 0.8915 0.8915 0.7286 0.7286 0.6281 0.6281 0.6181 0.6181 0.5523
0.5523 0.4684 0.0913 0.3772 0.3624 0.3088 0.3088 0.3067 0.1637 0.1668
0.1689 0.1734 0.1834 0.2069 0.2751 0.2552 0.2371 0.2433 0.2433 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17951141
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403299.43869526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50018935
PAW double counting = 61600.53529203 -59979.05473376
entropy T*S EENTRO = -0.00154243
eigenvalues EBANDS = -2560.20799563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22942293 eV
energy without entropy = -416.22788050 energy(sigma->0) = -416.22890879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13287
total energy-change (2. order) : 0.1583887E-01 (-0.7160086E-03)
number of electron 674.0000009 magnetization 0.0708420
augmentation part 200.1870763 magnetization 0.1413613
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.033062 electrons x Angstroem
Tr[quadrupol] -14392.921435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -2.056536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34548E-01 rms(broyden)= 0.34546E-01
rms(prec ) = 0.45834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
23.4182 5.8240 2.8863 2.2504 2.2504 1.6139 1.6139 1.6779 1.6779 1.1410
1.1410 0.8846 0.8846 0.7210 0.7210 0.7623 0.6442 0.6442 0.5771 0.5771
0.5392 0.5392 0.0917 0.3780 0.3620 0.1637 0.1668 0.1688 0.1734 0.1834
0.3137 0.3137 0.3048 0.3048 0.2069 0.2717 0.2530 0.2371 0.2444 0.2444
0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.59573941
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403317.98782175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58016928
PAW double counting = 61588.97815288 -59967.41570301
entropy T*S EENTRO = -0.00112700
eigenvalues EBANDS = -2539.22154522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21358406 eV
energy without entropy = -416.21245706 energy(sigma->0) = -416.21320839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.3807523E-01 (-0.2343025E-03)
number of electron 674.0000009 magnetization 0.0496047
augmentation part 200.1795185 magnetization 0.0806610
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.029576 electrons x Angstroem
Tr[quadrupol] -14392.578120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.398478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16732E-01 rms(broyden)= 0.16731E-01
rms(prec ) = 0.19183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
23.4271 8.0007 2.8662 1.6123 1.6123 2.1628 2.1628 1.6170 1.6170 1.2132
1.1363 1.1363 0.8983 0.8983 0.7408 0.7408 0.6599 0.6599 0.5921 0.5921
0.5464 0.5464 0.5057 0.0929 0.3812 0.3632 0.3129 0.3129 0.3173 0.1834
0.1734 0.1637 0.1668 0.1688 0.3009 0.2069 0.2676 0.2510 0.2371 0.2442
0.2442 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25380355
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403313.60166291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55109060
PAW double counting = 61593.82333942 -59972.27564592
entropy T*S EENTRO = -0.00138868
eigenvalues EBANDS = -2544.25974671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25165929 eV
energy without entropy = -416.25027060 energy(sigma->0) = -416.25119639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11298
total energy-change (2. order) :-0.4074763E-01 (-0.1320886E-03)
number of electron 674.0000009 magnetization 0.0435080
augmentation part 200.1755554 magnetization 0.0618482
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.031457 electrons x Angstroem
Tr[quadrupol] -14392.270187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -2.332118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13313E-01 rms(broyden)= 0.13312E-01
rms(prec ) = 0.15933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
23.4485 9.2980 2.8586 1.6086 1.6086 1.9924 1.9437 1.9437 1.6138 1.6138
1.0825 1.0825 0.8763 0.8763 0.7279 0.7279 0.6735 0.6735 0.5936 0.5936
0.5545 0.5545 0.5264 0.0936 0.3781 0.3781 0.3815 0.1637 0.1668 0.1688
0.1734 0.1835 0.3154 0.3154 0.3118 0.2989 0.2068 0.2678 0.2522 0.2371
0.2443 0.2443 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32016005
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403310.28577951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50958048
PAW double counting = 61591.85675111 -59970.29326421
entropy T*S EENTRO = -0.00147887
eigenvalues EBANDS = -2546.65692734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29240692 eV
energy without entropy = -416.29092805 energy(sigma->0) = -416.29191396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11115
total energy-change (2. order) :-0.3829130E-01 (-0.8129566E-04)
number of electron 674.0000009 magnetization 0.0398544
augmentation part 200.1739812 magnetization 0.0520387
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.031620 electrons x Angstroem
Tr[quadrupol] -14392.070571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -2.627283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15154E-01 rms(broyden)= 0.15154E-01
rms(prec ) = 0.21358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
23.4063 10.3622 2.8321 1.6128 1.6128 2.2131 2.0892 2.0892 1.6460 1.6460
1.0703 1.0703 0.8723 0.8723 0.7211 0.7211 0.7450 0.7450 0.6279 0.6279
0.5515 0.5515 0.5699 0.5159 0.0996 0.3811 0.3725 0.1637 0.1666 0.1693
0.1732 0.1835 0.2068 0.3145 0.3145 0.3219 0.3056 0.2914 0.2700 0.2370
0.2479 0.2444 0.2444 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02499498
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403307.56986706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46989473
PAW double counting = 61590.63734097 -59969.05975037
entropy T*S EENTRO = -0.00154625
eigenvalues EBANDS = -2549.09031657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33069822 eV
energy without entropy = -416.32915197 energy(sigma->0) = -416.33018280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11274
total energy-change (2. order) :-0.4098040E-01 (-0.5952588E-04)
number of electron 674.0000009 magnetization 0.0683175
augmentation part 200.1728988 magnetization 0.0760068
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.035312 electrons x Angstroem
Tr[quadrupol] -14392.001133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -2.828690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13877E-01 rms(broyden)= 0.13876E-01
rms(prec ) = 0.19540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
15.6842 10.8021 2.4653 1.4633 1.4633 2.0879 1.7914 1.7914 1.3120 1.3120
0.9854 0.6538 0.6538 0.8905 0.6845 0.6845 0.6920 0.5891 0.5891 0.0726
0.4965 0.4965 0.4336 0.3658 0.1637 0.1731 0.1696 0.1667 0.3356 0.3172
0.3045 0.3045 0.2060 0.2796 0.2686 0.2285 0.2444 0.2444 0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82358079
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403306.95622231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42943607
PAW double counting = 61589.76689775 -59968.18538747
entropy T*S EENTRO = -0.00155936
eigenvalues EBANDS = -2549.50697544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37167862 eV
energy without entropy = -416.37011926 energy(sigma->0) = -416.37115883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11573
total energy-change (2. order) :-0.3914558E-01 (-0.5278766E-04)
number of electron 674.0000009 magnetization 0.0221881
augmentation part 200.1719875 magnetization 0.0139301
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.042796 electrons x Angstroem
Tr[quadrupol] -14392.025730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -3.045080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79213E-02 rms(broyden)= 0.79206E-02
rms(prec ) = 0.10259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
15.5921 11.3812 2.6931 2.2666 1.4611 1.4611 1.7668 1.7344 1.2758 1.2758
1.1335 1.1335 0.6408 0.6408 0.6779 0.6779 0.6873 0.6021 0.6021 0.5781
0.5628 0.0720 0.4548 0.3814 0.3532 0.1637 0.1730 0.1696 0.1667 0.2061
0.3287 0.3179 0.3032 0.3032 0.2797 0.2285 0.2559 0.2445 0.2445 0.2421
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60717345
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403307.87731951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39188285
PAW double counting = 61587.75321229 -59966.16622169
entropy T*S EENTRO = -0.00161282
eigenvalues EBANDS = -2548.37649012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41082419 eV
energy without entropy = -416.40921138 energy(sigma->0) = -416.41028659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10315
total energy-change (2. order) :-0.1115017E-01 (-0.1859491E-04)
number of electron 674.0000009 magnetization -0.0258271
augmentation part 200.1725841 magnetization -0.0239008
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.057293 electrons x Angstroem
Tr[quadrupol] -14392.155469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -3.563798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76430E-02 rms(broyden)= 0.76426E-02
rms(prec ) = 0.10751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
15.5520 11.6925 3.0463 2.2473 1.4621 1.4621 1.9023 1.5630 1.5630 1.2435
1.2435 0.6336 0.6336 0.8959 0.8764 0.7276 0.7276 0.6865 0.6128 0.6128
0.0702 0.4887 0.4887 0.4464 0.3692 0.3482 0.1637 0.1730 0.1696 0.1667
0.3190 0.3185 0.3026 0.3026 0.2064 0.2798 0.2288 0.2506 0.2443 0.2443
0.2415 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.08841361
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403310.50505748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38560892
PAW double counting = 61586.46198326 -59964.88341749
entropy T*S EENTRO = -0.00157542
eigenvalues EBANDS = -2545.22648113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42197437 eV
energy without entropy = -416.42039895 energy(sigma->0) = -416.42144923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) :-0.4805288E-02 (-0.1140458E-04)
number of electron 674.0000009 magnetization -0.0295966
augmentation part 200.1732734 magnetization -0.0170680
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.065516 electrons x Angstroem
Tr[quadrupol] -14392.179749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction -5.443635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57936E-02 rms(broyden)= 0.57933E-02
rms(prec ) = 0.77860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
15.3724 12.3810 3.3094 2.1694 1.4584 1.4584 1.9443 1.6407 1.6407 1.1952
1.1952 1.1483 1.1483 0.6443 0.6443 0.7043 0.7043 0.6696 0.6244 0.6244
0.0621 0.5028 0.5028 0.4627 0.3880 0.1637 0.1731 0.1692 0.1669 0.3587
0.2065 0.3308 0.3184 0.3068 0.3068 0.2843 0.2796 0.2286 0.2437 0.2437
0.2489 0.2413 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.20854701
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403312.54721142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38390258
PAW double counting = 61585.84874454 -59964.27675332
entropy T*S EENTRO = -0.00154480
eigenvalues EBANDS = -2541.30101561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42677965 eV
energy without entropy = -416.42523485 energy(sigma->0) = -416.42626472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8930
total energy-change (2. order) :-0.3887620E-02 (-0.8120921E-05)
number of electron 674.0000009 magnetization -0.0056076
augmentation part 200.1734229 magnetization 0.0060842
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.071341 electrons x Angstroem
Tr[quadrupol] -14392.202168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction -6.566186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38390E-02 rms(broyden)= 0.38387E-02
rms(prec ) = 0.49633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
14.8283 13.0571 3.6101 1.4786 1.4786 2.0661 1.9967 1.9967 1.4462 1.4462
1.3385 1.1068 1.1068 0.6484 0.6484 0.7020 0.7020 0.6559 0.6559 0.6277
0.0635 0.5278 0.5278 0.5117 0.4632 0.3774 0.3559 0.1637 0.1731 0.1669
0.1692 0.3333 0.3182 0.3046 0.3046 0.2067 0.2850 0.2775 0.2286 0.2434
0.2434 0.2413 0.2455 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.08597237
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403313.91813198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38229284
PAW double counting = 61585.48852209 -59963.91622802
entropy T*S EENTRO = -0.00154590
eigenvalues EBANDS = -2538.81010003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43066727 eV
energy without entropy = -416.42912138 energy(sigma->0) = -416.43015197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8017
total energy-change (2. order) :-0.1483046E-02 (-0.3657291E-05)
number of electron 674.0000009 magnetization 0.0125949
augmentation part 200.1729557 magnetization 0.0175177
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.075165 electrons x Angstroem
Tr[quadrupol] -14392.229694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction -7.142435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27597E-02 rms(broyden)= 0.27594E-02
rms(prec ) = 0.36395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
10.8800 8.3804 3.9440 2.3359 2.2196 1.7554 1.7554 1.3196 1.1241 1.1241
1.0193 1.0193 0.9117 0.7131 0.7131 0.6625 0.6048 0.6048 0.5600 0.5600
0.0644 0.4610 0.4299 0.3694 0.1636 0.1731 0.1668 0.1690 0.3383 0.3260
0.3157 0.3069 0.2891 0.2775 0.2701 0.2407 0.2450 0.2450 0.2456 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.50970658
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403315.01098404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38351865
PAW double counting = 61585.36667366 -59963.79115335
entropy T*S EENTRO = -0.00157262
eigenvalues EBANDS = -2537.14689054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43215032 eV
energy without entropy = -416.43057770 energy(sigma->0) = -416.43162611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7567
total energy-change (2. order) :-0.8718981E-03 (-0.2744339E-05)
number of electron 674.0000009 magnetization 0.0090567
augmentation part 200.1725528 magnetization 0.0083156
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.079484 electrons x Angstroem
Tr[quadrupol] -14392.282611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction -7.552821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17034E-02 rms(broyden)= 0.17030E-02
rms(prec ) = 0.20877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
11.0574 8.4347 4.1780 2.3925 2.1543 1.7611 1.7611 1.3429 1.1308 1.1308
1.0633 1.0633 0.9695 0.7095 0.7095 0.7938 0.6142 0.6142 0.5647 0.5647
0.0613 0.4712 0.4712 0.3865 0.1636 0.1731 0.1668 0.1691 0.3645 0.3308
0.3188 0.3188 0.3065 0.2819 0.2688 0.2688 0.2430 0.2430 0.2447 0.2447
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.09930116
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403316.35116453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38572677
PAW double counting = 61585.27222607 -59963.69378950
entropy T*S EENTRO = -0.00159197
eigenvalues EBANDS = -2535.40228158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43302222 eV
energy without entropy = -416.43143025 energy(sigma->0) = -416.43249156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6771
total energy-change (2. order) :-0.5198030E-03 (-0.1187434E-05)
number of electron 674.0000009 magnetization 0.0007457
augmentation part 200.1726054 magnetization -0.0000635
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.081715 electrons x Angstroem
Tr[quadrupol] -14392.317238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction -7.520989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13130E-02 rms(broyden)= 0.13125E-02
rms(prec ) = 0.15858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
11.0622 8.4111 4.6398 2.3525 2.3525 1.7652 1.7652 1.4875 1.2982 1.1022
1.1022 1.0396 1.0396 0.7173 0.7173 0.7570 0.7570 0.6440 0.6440 0.0603
0.5469 0.5469 0.4743 0.4234 0.3653 0.1636 0.1725 0.1668 0.1692 0.2045
0.3455 0.3281 0.3146 0.3146 0.3046 0.2751 0.2699 0.2452 0.2452 0.2465
0.2465 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.13112265
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403316.90541214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38629132
PAW double counting = 61585.21118293 -59963.63184146
entropy T*S EENTRO = -0.00158012
eigenvalues EBANDS = -2534.88185657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43354202 eV
energy without entropy = -416.43196190 energy(sigma->0) = -416.43301531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6777
total energy-change (2. order) :-0.4532546E-03 (-0.1065239E-05)
number of electron 674.0000009 magnetization -0.0035787
augmentation part 200.1727416 magnetization -0.0030358
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.084515 electrons x Angstroem
Tr[quadrupol] -14392.367416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction -7.526545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61672E-03 rms(broyden)= 0.61583E-03
rms(prec ) = 0.72055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
11.2971 8.3842 4.6619 2.4281 2.4281 1.7453 1.7453 1.8203 1.3582 1.2830
1.0414 1.0414 0.9935 0.8426 0.8426 0.7106 0.7106 0.6300 0.6300 0.5744
0.5471 0.5471 0.0508 0.4677 0.4076 0.3677 0.1636 0.1668 0.1691 0.1727
0.1977 0.3343 0.3269 0.3154 0.3124 0.3017 0.2749 0.2696 0.2475 0.2475
0.2402 0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.12555320
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403317.69144624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38684860
PAW double counting = 61585.24459674 -59963.66573585
entropy T*S EENTRO = -0.00158001
eigenvalues EBANDS = -2534.09078307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43399527 eV
energy without entropy = -416.43241527 energy(sigma->0) = -416.43346860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5225
total energy-change (2. order) :-0.2921907E-03 (-0.5476380E-06)
number of electron 674.0000009 magnetization -0.0017348
augmentation part 200.1727392 magnetization -0.0004960
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.085508 electrons x Angstroem
Tr[quadrupol] -14392.441975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction -6.339338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54292E-03 rms(broyden)= 0.54200E-03
rms(prec ) = 0.61344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
11.3078 8.3889 4.8894 2.6885 2.4697 1.7647 1.7647 2.0309 1.4945 1.3164
1.0440 1.0440 0.9384 0.8861 0.8861 0.7066 0.7066 0.6446 0.6243 0.6243
0.5562 0.5562 0.0510 0.4640 0.4640 0.3725 0.3713 0.1636 0.1724 0.1694
0.1669 0.1912 0.3347 0.3243 0.3124 0.3124 0.3015 0.2747 0.2680 0.2476
0.2476 0.2403 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.31275503
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403317.94537350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38675138
PAW double counting = 61585.33035487 -59963.75158723
entropy T*S EENTRO = -0.00158045
eigenvalues EBANDS = -2535.02415893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43428747 eV
energy without entropy = -416.43270701 energy(sigma->0) = -416.43376065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4364
total energy-change (2. order) :-0.1583525E-03 (-0.2775227E-06)
number of electron 674.0000009 magnetization 0.0003715
augmentation part 200.1726596 magnetization 0.0012253
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.086314 electrons x Angstroem
Tr[quadrupol] -14392.477931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -5.884023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60967E-03 rms(broyden)= 0.60885E-03
rms(prec ) = 0.81787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
11.0860 4.8360 4.4294 2.7896 1.5807 1.5807 2.1344 1.8913 1.1533 1.1533
1.0249 1.0249 0.8305 0.8305 0.7394 0.7394 0.0498 0.6639 0.6639 0.6287
0.5091 0.5091 0.5062 0.3751 0.1636 0.1674 0.1705 0.3460 0.1975 0.3297
0.3131 0.3018 0.3018 0.2885 0.2697 0.2525 0.2487 0.2408 0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.76806631
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403318.18915291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38690664
PAW double counting = 61585.39846130 -59963.81985830
entropy T*S EENTRO = -0.00158460
eigenvalues EBANDS = -2535.23583561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43444582 eV
energy without entropy = -416.43286121 energy(sigma->0) = -416.43391762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) :-0.9534704E-04 (-0.1416523E-06)
number of electron 674.0000009 magnetization 0.0028043
augmentation part 200.1726211 magnetization 0.0031224
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.086848 electrons x Angstroem
Tr[quadrupol] -14392.485277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction -5.920443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45212E-03 rms(broyden)= 0.45104E-03
rms(prec ) = 0.60634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
11.0974 5.0280 4.4728 2.8093 1.5747 1.5747 2.1094 1.9576 1.3964 1.1281
1.1281 0.9739 0.8197 0.8197 0.8037 0.8037 0.6791 0.6791 0.0509 0.6177
0.4833 0.4833 0.5326 0.4331 0.3732 0.1635 0.1675 0.1705 0.3484 0.1993
0.3256 0.3113 0.2991 0.2915 0.2712 0.2579 0.2321 0.2418 0.2418 0.2482
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.73164388
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403318.35319871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38704964
PAW double counting = 61585.43160448 -59963.85337530
entropy T*S EENTRO = -0.00158430
eigenvalues EBANDS = -2535.03523220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43454116 eV
energy without entropy = -416.43295686 energy(sigma->0) = -416.43401306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3932
total energy-change (2. order) :-0.9522568E-04 (-0.1232821E-06)
number of electron 674.0000009 magnetization 0.0023217
augmentation part 200.1725980 magnetization 0.0020685
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.087492 electrons x Angstroem
Tr[quadrupol] -14392.492129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -5.964327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54663E-03 rms(broyden)= 0.54574E-03
rms(prec ) = 0.77461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
11.1287 4.9631 4.5789 2.9642 2.3271 2.0394 1.5699 1.5699 1.5314 1.1768
1.1768 0.8165 0.8165 0.9765 0.8446 0.8446 0.7521 0.6564 0.6564 0.0533
0.6166 0.4756 0.4756 0.4919 0.3817 0.3554 0.1636 0.1673 0.1706 0.3409
0.3244 0.2011 0.2011 0.3102 0.2927 0.2892 0.2710 0.2567 0.2489 0.2426
0.2426 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.68775675
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403318.50748125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38713892
PAW double counting = 61585.39594952 -59963.81773278
entropy T*S EENTRO = -0.00158299
eigenvalues EBANDS = -2534.83723591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43463639 eV
energy without entropy = -416.43305341 energy(sigma->0) = -416.43410873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3916
total energy-change (2. order) :-0.8792862E-04 (-0.1113820E-06)
number of electron 674.0000009 magnetization 0.0008839
augmentation part 200.1726352 magnetization 0.0006869
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.086989 electrons x Angstroem
Tr[quadrupol] -14392.657677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction -2.815541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57244E-03 rms(broyden)= 0.57153E-03
rms(prec ) = 0.79428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
11.1255 5.0450 4.5735 3.1350 2.4397 1.6271 1.6271 2.0013 1.7167 1.2091
1.2091 0.8381 0.8381 0.9785 0.7696 0.7696 0.7794 0.7224 0.6476 0.6476
0.0374 0.4784 0.4784 0.4919 0.4274 0.3753 0.1633 0.1673 0.1701 0.1970
0.1970 0.3414 0.3329 0.3105 0.2995 0.2928 0.2834 0.2709 0.2577 0.2422
0.2422 0.2487 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83654499
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403318.63557671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38712176
PAW double counting = 61585.35714580 -59963.77905035
entropy T*S EENTRO = -0.00158017
eigenvalues EBANDS = -2537.85788099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43472432 eV
energy without entropy = -416.43314415 energy(sigma->0) = -416.43419760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3029
total energy-change (2. order) :-0.2934392E-04 (-0.4145971E-07)
number of electron 674.0000009 magnetization -0.0015710
augmentation part 200.1726447 magnetization -0.0015618
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.087393 electrons x Angstroem
Tr[quadrupol] -14392.730466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction -1.524881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22381E-03 rms(broyden)= 0.22162E-03
rms(prec ) = 0.30600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
11.0973 5.0424 4.2195 3.6430 2.5481 1.7426 1.7426 1.9100 1.7735 1.2630
1.2630 0.9803 0.8372 0.8372 0.8314 0.8314 0.6762 0.6762 0.0397 0.5895
0.5895 0.6197 0.6197 0.5060 0.4430 0.3925 0.1634 0.1700 0.1673 0.3631
0.1971 0.1971 0.3379 0.3172 0.3172 0.3029 0.2894 0.2841 0.2710 0.2576
0.2420 0.2420 0.2484 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12720316
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403318.73800700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38716419
PAW double counting = 61585.27864339 -59963.70037848
entropy T*S EENTRO = -0.00158058
eigenvalues EBANDS = -2539.04634971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43475366 eV
energy without entropy = -416.43317308 energy(sigma->0) = -416.43422680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2902
total energy-change (2. order) :-0.1898118E-04 (-0.2953469E-07)
number of electron 674.0000009 magnetization -0.0002632
augmentation part 200.1726589 magnetization 0.0003117
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.088033 electrons x Angstroem
Tr[quadrupol] -14392.762165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -1.010746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39541E-03 rms(broyden)= 0.39415E-03
rms(prec ) = 0.56408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1738
10.4850 5.7524 4.4840 3.3147 2.3415 2.3415 1.7787 1.4583 1.4583 1.1850
0.8485 0.8485 0.7845 0.7845 0.0192 0.4872 0.4872 0.6843 0.6167 0.6167
0.6303 0.5425 0.4888 0.4081 0.1631 0.1677 0.1787 0.3648 0.3443 0.3443
0.2043 0.2997 0.3071 0.2218 0.2711 0.2631 0.2489 0.2414 0.2414 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64133493
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403318.80427764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38716097
PAW double counting = 61585.23313009 -59963.65490312
entropy T*S EENTRO = -0.00158059
eigenvalues EBANDS = -2539.49418864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43477264 eV
energy without entropy = -416.43319205 energy(sigma->0) = -416.43424578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2762
total energy-change (2. order) :-0.1234526E-04 (-0.2128526E-07)
number of electron 674.0000009 magnetization 0.0002461
augmentation part 200.1726472 magnetization 0.0004653
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.088412 electrons x Angstroem
Tr[quadrupol] -14392.777981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction -0.751301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49653E-03 rms(broyden)= 0.49554E-03
rms(prec ) = 0.74053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
10.4949 5.9030 4.4237 3.5677 2.3998 2.3998 1.8144 1.4718 1.4718 1.1656
0.8305 0.8305 0.9651 0.7528 0.7528 0.6714 0.6714 0.0197 0.4792 0.4792
0.5797 0.5346 0.5002 0.4739 0.4099 0.1632 0.1677 0.1774 0.3594 0.3499
0.3444 0.2035 0.3082 0.3014 0.2237 0.2711 0.2632 0.2486 0.2413 0.2413
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90077714
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403318.83600987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38720081
PAW double counting = 61585.24961899 -59963.67139120
entropy T*S EENTRO = -0.00158112
eigenvalues EBANDS = -2539.72195110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43478499 eV
energy without entropy = -416.43320387 energy(sigma->0) = -416.43425795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2590
total energy-change (2. order) :-0.8803006E-05 (-0.1464159E-07)
number of electron 674.0000009 magnetization 0.0002461
augmentation part 200.1726472 magnetization 0.0004653
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.088758 electrons x Angstroem
Tr[quadrupol] -14392.781176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction -0.754241 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89783620
Ewald energy TEWEN = 353411.30791805
-Hartree energ DENC = -403318.87998241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38726326
PAW double counting = 61585.25352957 -59963.67530953
entropy T*S EENTRO = -0.00158193
eigenvalues EBANDS = -2539.67510031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43479379 eV
energy without entropy = -416.43321187 energy(sigma->0) = -416.43426648
--------------------------------------------------------------------------------------------------------
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 -73.8718 2 -73.8636 3 -73.8640 4 -73.8731 5 -73.8725
6 -73.8742 7 -73.8688 8 -73.8782 9 -73.8812 10 -73.8620
11 -73.8730 12 -73.8609 13 -73.8768 14 -73.8700 15 -73.8759
16 -73.8660 17 -74.3849 18 -74.3991 19 -74.3830 20 -74.3864
21 -74.3826 22 -74.3969 23 -74.3847 24 -74.4033 25 -74.3886
26 -74.3853 27 -74.3892 28 -74.3847 29 -74.3964 30 -74.3915
31 -74.3930 32 -74.3974 33 -74.4158 34 -74.3865 35 -74.4119
36 -74.3916 37 -74.3839 38 -74.3757 39 -74.3868 40 -74.3868
41 -74.3932 42 -74.3897 43 -74.3926 44 -74.3868 45 -74.3786
46 -74.3882 47 -74.4122 48 -74.3775 49 -73.8900 50 -73.8557
51 -73.9028 52 -73.8698 53 -73.9310 54 -73.8440 55 -73.8824
56 -73.8729 57 -73.8711 58 -73.8711 59 -73.8716 60 -73.8779
61 -73.8844 62 -73.9231 63 -73.8588 64 -73.8788 65 -39.0176
66 -40.1359 67 -39.7364 68 -40.1589 69 -76.9713 70 -76.3546
71 -76.1332 72 -76.2798 73 -94.7987
E-fermi : -0.2202 XC(G=0): -5.1423 alpha+bet : -5.3849
Fermi energy: -0.2202414726
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -20.9171 1.00000
3 -20.8495 1.00000
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335 -0.1562 -0.03502
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384 2.4064 0.00000
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386 2.5135 0.00000
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399 4.3999 0.00000
400 4.4389 0.00000
401 4.4753 0.00000
402 4.5019 0.00000
403 4.5781 0.00000
404 4.7674 0.00000
405 5.1707 0.00000
406 5.2363 0.00000
407 5.2787 0.00000
408 5.3090 0.00000
409 5.3515 0.00000
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411 5.4000 0.00000
412 5.4162 0.00000
413 5.4642 0.00000
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425 6.3653 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72578
E6 (eV) : -19.9482
E8 (eV) : -17.7776
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 388958.76662388364.77065************ -395.37363 -179.09618 23.17979
Hartree399190.13316398718.45952************ -269.41726 -173.24128 49.88019
E(xc) -2990.59213 -2990.89653 -3009.60533 -0.51092 -0.12851 -0.13490
Local ************************806326.63180 644.68842 349.31481 -79.49878
n-local 308.75284 307.53907 242.57856 0.22071 2.29252 0.36001
augment 3336.01273 3336.51960 3450.75897 0.63254 -0.64169 -0.19730
Kinetic 9858.44924 9855.11125 10167.62440 21.61020 0.57892 5.60296
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68015 -39.58068 -26.70878 -0.00751 0.01976 -0.01910
-------------------------------------------------------------------------------------
Total -66.60804 -69.54357 3.03902 1.84255 -0.90165 -0.82712
in kB -34.50676 -36.02754 1.57438 0.95455 -0.46711 -0.42850
external pressure = -22.99 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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5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.101E+01 0.242E+01 0.287E+04 0.101E+01 -.239E+01 -.287E+04 -.919E-03 -.332E-01 -.106E+01 -.592E-03 0.504E-03 -.107E-01
0.148E+01 0.781E+00 0.287E+04 -.147E+01 -.780E+00 -.287E+04 -.925E-02 -.239E-02 -.106E+01 0.424E-03 0.463E-03 -.108E-01
0.428E-02 -.217E+01 0.287E+04 -.305E-02 0.217E+01 -.286E+04 0.341E-03 -.179E-02 -.103E+01 0.301E-03 -.765E-03 -.110E-01
0.151E+00 -.133E+01 0.287E+04 -.176E+00 0.135E+01 -.287E+04 0.260E-01 -.198E-01 -.102E+01 0.737E-03 -.552E-03 -.108E-01
-.137E+01 -.974E+00 0.287E+04 0.136E+01 0.967E+00 -.287E+04 0.208E-01 0.584E-02 -.999E+00 0.198E-04 -.105E-03 -.106E-01
0.665E+00 -.193E+01 0.288E+04 -.661E+00 0.195E+01 -.288E+04 -.152E-02 -.176E-01 -.103E+01 0.227E-03 -.755E-03 -.105E-01
-.149E+01 0.157E+01 0.287E+04 0.149E+01 -.157E+01 -.287E+04 0.133E-02 0.289E-02 -.106E+01 -.399E-03 0.510E-03 -.106E-01
-.720E+00 0.176E+01 0.288E+04 0.734E+00 -.173E+01 -.287E+04 -.113E-01 -.258E-01 -.104E+01 -.586E-03 0.747E-03 -.103E-01
-.429E+00 0.127E+01 0.287E+04 0.433E+00 -.128E+01 -.287E+04 -.304E-02 0.855E-02 -.991E+00 -.249E-03 0.907E-03 -.104E-01
0.101E+01 0.105E+01 0.288E+04 -.102E+01 -.103E+01 -.288E+04 0.784E-02 -.188E-01 -.102E+01 0.585E-03 0.384E-03 -.105E-01
0.230E+00 -.221E+01 0.106E+04 -.235E+00 0.223E+01 -.106E+04 0.732E-02 -.118E-01 -.373E+00 -.115E-03 0.106E-03 -.353E-01
-.229E+01 0.400E+00 0.107E+04 0.229E+01 -.373E+00 -.107E+04 -.248E-02 -.273E-01 -.421E+00 -.419E-03 0.235E-03 -.354E-01
-.293E+01 -.301E+01 0.107E+04 0.294E+01 0.303E+01 -.107E+04 -.478E-02 -.229E-01 -.383E+00 -.464E-03 -.241E-03 -.351E-01
0.395E+01 0.735E+00 0.107E+04 -.394E+01 -.700E+00 -.107E+04 -.104E-01 -.357E-01 -.338E+00 0.776E-03 -.134E-03 -.359E-01
-.261E+00 0.135E+01 0.106E+04 0.262E+00 -.135E+01 -.106E+04 0.139E-03 0.772E-02 -.392E+00 0.988E-05 0.388E-03 -.349E-01
0.337E+01 0.444E+01 0.106E+04 -.331E+01 -.443E+01 -.106E+04 -.583E-01 -.870E-02 -.414E+00 0.664E-03 0.407E-03 -.357E-01
0.395E+00 -.218E+01 0.107E+04 -.375E+00 0.220E+01 -.106E+04 -.216E-01 -.114E-01 -.359E+00 0.397E-03 -.219E-03 -.354E-01
0.102E+01 0.270E+01 0.106E+04 -.961E+00 -.269E+01 -.106E+04 -.608E-01 -.165E-01 -.457E+00 0.487E-03 0.224E-03 -.357E-01
-.385E+01 0.473E+00 0.108E+04 0.383E+01 -.431E+00 -.108E+04 0.226E-01 -.424E-01 -.396E+00 -.870E-03 0.236E-03 -.354E-01
-.302E+00 -.606E+01 0.107E+04 0.303E+00 0.605E+01 -.107E+04 -.296E-02 0.662E-02 -.362E+00 0.697E-04 -.102E-02 -.357E-01
0.212E+01 0.800E+00 0.108E+04 -.212E+01 -.798E+00 -.108E+04 -.784E-03 -.272E-02 -.326E+00 0.512E-03 -.112E-03 -.359E-01
0.290E+01 -.535E+01 0.107E+04 -.291E+01 0.534E+01 -.107E+04 0.915E-02 0.103E-01 -.358E+00 0.510E-03 -.641E-03 -.360E-01
-.319E+01 0.423E+01 0.106E+04 0.317E+01 -.423E+01 -.106E+04 0.195E-01 -.175E-02 -.412E+00 -.678E-03 0.448E-03 -.353E-01
-.237E+00 0.716E+00 0.106E+04 0.219E+00 -.737E+00 -.106E+04 0.196E-01 0.207E-01 -.425E+00 -.446E-03 0.164E-03 -.352E-01
-.743E+00 0.604E+01 0.107E+04 0.705E+00 -.604E+01 -.107E+04 0.364E-01 0.354E-02 -.415E+00 -.472E-03 0.650E-03 -.353E-01
0.209E+00 -.294E+01 0.105E+04 -.210E+00 0.285E+01 -.105E+04 -.985E-03 0.927E-01 -.508E+00 0.360E-04 -.499E-03 -.357E-01
0.105E+02 0.180E+02 -.745E+03 -.104E+02 -.180E+02 0.744E+03 -.389E-01 0.240E-02 0.283E+00 0.437E-03 -.235E-04 -.367E-01
0.159E+02 -.556E+01 -.736E+03 -.159E+02 0.556E+01 0.736E+03 0.138E-01 -.143E-02 0.364E+00 0.589E-03 -.335E-03 -.367E-01
0.103E+02 0.961E+01 -.769E+03 -.103E+02 -.961E+01 0.769E+03 0.283E-01 -.740E-02 0.365E+00 0.453E-03 -.793E-04 -.361E-01
0.207E+01 -.379E+01 -.766E+03 -.209E+01 0.376E+01 0.766E+03 0.247E-01 0.264E-01 0.416E+00 -.446E-03 0.212E-03 -.358E-01
0.237E+01 0.146E+02 -.780E+03 -.235E+01 -.147E+02 0.780E+03 -.222E-01 0.159E-01 0.369E+00 -.345E-03 0.194E-03 -.359E-01
-.469E+01 -.568E+01 -.782E+03 0.469E+01 0.568E+01 0.782E+03 -.899E-03 0.211E-02 0.406E+00 -.429E-03 0.179E-03 -.355E-01
0.288E+01 0.594E+01 -.783E+03 -.288E+01 -.597E+01 0.783E+03 0.313E-02 0.334E-01 0.383E+00 0.540E-03 -.249E-03 -.358E-01
0.686E+01 -.618E+01 -.776E+03 -.685E+01 0.624E+01 0.776E+03 -.144E-01 -.605E-01 0.398E+00 -.455E-03 0.287E-03 -.359E-01
-.171E+02 -.750E+01 -.744E+03 0.171E+02 0.747E+01 0.744E+03 0.194E-02 0.300E-01 0.353E+00 -.640E-03 0.326E-03 -.357E-01
-.941E+01 0.155E+02 -.742E+03 0.949E+01 -.155E+02 0.742E+03 -.783E-01 0.316E-02 0.390E+00 -.493E-03 0.390E-03 -.361E-01
-.138E+01 -.904E+01 -.718E+03 0.137E+01 0.906E+01 0.718E+03 -.273E-02 -.615E-02 0.244E+00 0.496E-03 -.168E-03 -.366E-01
-.105E+02 0.642E+01 -.771E+03 0.105E+02 -.650E+01 0.771E+03 0.403E-02 0.746E-01 0.405E+00 -.404E-03 0.352E-03 -.355E-01
-.640E+01 -.170E+02 -.753E+03 0.640E+01 0.171E+02 0.753E+03 0.815E-02 -.864E-01 0.454E+00 0.349E-03 -.626E-03 -.357E-01
-.138E+01 -.192E+01 -.788E+03 0.136E+01 0.192E+01 0.788E+03 0.206E-01 0.283E-02 0.374E+00 0.371E-03 -.247E-03 -.355E-01
0.455E+01 -.200E+02 -.774E+03 -.456E+01 0.199E+02 0.774E+03 0.350E-02 0.868E-01 0.234E+00 0.537E-03 -.464E-03 -.359E-01
-.380E+01 0.661E+01 -.785E+03 0.381E+01 -.661E+01 0.785E+03 -.123E-01 -.264E-02 0.375E+00 -.568E-03 0.230E-03 -.355E-01
0.117E+02 0.598E+02 -.242E+04 -.118E+02 -.605E+02 0.242E+04 0.133E+00 0.667E+00 0.179E+01 0.612E-03 0.167E-03 -.123E-01
0.266E+02 0.603E+02 -.261E+04 -.266E+02 -.605E+02 0.261E+04 -.161E-01 0.173E+00 0.989E+00 0.946E-04 -.449E-03 -.115E-01
0.701E+02 0.546E+02 -.251E+04 -.706E+02 -.554E+02 0.250E+04 0.465E+00 0.821E+00 0.220E+01 -.939E-05 -.317E-03 -.119E-01
-.132E+02 0.656E+02 -.259E+04 0.132E+02 -.657E+02 0.259E+04 -.249E-01 0.682E-01 0.922E+00 -.555E-04 0.499E-04 -.113E-01
0.232E+02 -.828E+02 -.246E+04 -.229E+02 0.837E+02 0.246E+04 -.325E+00 -.829E+00 0.223E+01 0.776E-03 0.112E-03 -.119E-01
0.111E+02 -.246E+02 -.263E+04 -.112E+02 0.247E+02 0.263E+04 0.592E-01 -.679E-01 0.886E+00 -.503E-04 0.403E-03 -.109E-01
0.519E+02 -.270E+02 -.257E+04 -.522E+02 0.273E+02 0.257E+04 0.375E+00 -.232E+00 0.118E+01 -.561E-03 0.109E-03 -.116E-01
0.836E+01 0.836E+01 -.264E+04 -.838E+01 -.832E+01 0.264E+04 0.170E-01 -.435E-01 0.980E+00 -.497E-03 0.865E-04 -.113E-01
0.130E+02 0.175E+02 -.264E+04 -.130E+02 -.176E+02 0.264E+04 0.396E-01 0.109E+00 0.977E+00 0.694E-04 -.422E-03 -.110E-01
-.916E+00 0.123E+02 -.262E+04 0.830E+00 -.123E+02 0.262E+04 0.977E-01 0.643E-02 0.983E+00 -.442E-03 0.727E-04 -.111E-01
-.269E+02 0.184E+02 -.263E+04 0.269E+02 -.184E+02 0.263E+04 0.242E-01 0.452E-01 0.951E+00 -.108E-03 0.834E-04 -.108E-01
-.787E+02 0.242E+02 -.252E+04 0.789E+02 -.243E+02 0.252E+04 -.227E+00 0.158E+00 0.640E+00 -.156E-03 0.450E-03 -.116E-01
-.133E+02 -.233E+02 -.263E+04 0.133E+02 0.233E+02 0.263E+04 -.255E-01 -.215E-01 0.940E+00 -.511E-04 -.465E-03 -.114E-01
-.441E+02 -.825E+02 -.246E+04 0.446E+02 0.828E+02 0.246E+04 -.415E+00 -.247E+00 0.213E+00 0.400E-03 0.106E-03 -.125E-01
-.589E+01 -.526E+02 -.262E+04 0.594E+01 0.527E+02 0.262E+04 -.561E-01 -.104E+00 0.917E+00 0.597E-03 -.217E-03 -.110E-01
-.365E+02 -.284E+02 -.261E+04 0.365E+02 0.284E+02 0.261E+04 -.235E-01 -.236E-01 0.920E+00 -.649E-03 0.197E-03 -.114E-01
-.415E+02 0.519E+02 -.269E+03 0.413E+02 -.522E+02 0.268E+03 -.177E+01 0.322E+01 -.153E+00 0.200E-04 0.355E-05 0.935E-03
-.561E+02 -.505E+02 -.262E+03 0.607E+02 0.547E+02 0.257E+03 -.423E+01 -.358E+01 0.487E+01 0.291E-04 0.116E-04 0.791E-03
-.335E+02 0.306E+02 -.319E+03 0.405E+02 -.341E+02 0.322E+03 -.687E+01 0.353E+01 -.295E+01 0.109E-03 -.483E-04 0.103E-02
0.215E+02 -.915E+02 -.333E+03 -.221E+02 0.995E+02 0.336E+03 0.432E+00 -.783E+01 -.288E+01 -.205E-04 0.134E-03 0.106E-02
-.278E+02 -.980E+02 -.172E+04 -.162E+01 0.995E+02 0.173E+04 0.311E+02 -.500E+01 -.148E+02 0.210E-03 0.199E-03 0.563E-02
0.164E+03 -.572E+01 -.182E+04 -.195E+03 -.161E+02 0.180E+04 0.310E+02 0.219E+02 0.236E+02 -.142E-03 -.605E-04 0.608E-02
-.194E+03 0.273E+03 -.159E+04 0.214E+03 -.311E+03 0.158E+04 -.208E+02 0.394E+02 0.108E+02 0.164E-03 -.189E-03 0.616E-02
0.268E+03 0.106E+02 -.163E+04 -.318E+03 -.126E+02 0.163E+04 0.495E+02 0.204E+01 -.319E+01 -.150E-03 0.597E-05 0.648E-02
-.174E+03 -.168E+03 -.169E+04 0.177E+03 0.174E+03 0.170E+04 -.277E+01 -.703E+01 -.669E+01 0.165E-03 0.105E-03 0.639E-02
-----------------------------------------------------------------------------------------------
-.756E+02 -.470E+02 -.779E+01 -.227E-12 0.284E-12 -.455E-12 0.756E+02 0.470E+02 0.924E+01 0.344E-03 0.979E-04 -.146E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00207 6.36572 0.01886 0.001336 -0.001906 -0.009571
9.61876 8.76636 0.01639 0.001247 -0.001374 -0.005467
8.23229 6.36661 0.01734 0.001765 -0.000411 -0.009563
6.84444 8.76678 0.02529 0.000772 -0.002029 -0.006313
12.38751 3.96439 0.01997 0.001571 0.000136 -0.007874
11.00380 1.56222 0.03057 0.000480 -0.000155 -0.002176
9.61781 3.96416 0.02073 0.001840 -0.001122 -0.009548
2.68859 1.56552 0.02095 0.002610 -0.001063 -0.003610
15.16041 8.76617 0.03082 0.001863 -0.000861 -0.005415
13.77231 6.36730 0.01619 0.002369 -0.001549 -0.004536
12.38752 8.76576 0.02329 0.002954 -0.001347 -0.002555
5.45917 6.36631 0.01512 0.002522 0.000598 -0.008179
8.23104 1.56251 0.02606 0.001961 -0.000924 -0.005198
6.84662 3.96363 0.01889 0.001628 -0.001083 -0.013068
5.46004 1.56298 0.02470 0.000167 -0.001155 -0.008392
4.07336 3.96413 0.01450 0.000893 -0.000559 -0.010235
12.38801 7.16085 2.31666 0.002664 0.000807 -0.006750
11.00377 4.75749 2.31480 0.001575 0.000974 -0.011822
9.61860 7.16377 2.31241 0.004102 0.000587 -0.019173
13.77438 4.76016 2.30711 0.002661 0.000047 -0.008580
11.00368 9.56109 2.32271 0.001791 0.002534 -0.008038
4.07706 2.36190 2.31750 0.001242 0.000861 -0.006265
8.23411 9.56590 2.31301 -0.001574 0.004345 -0.008179
12.39248 2.35862 2.32211 0.001104 -0.001765 -0.013737
8.23146 4.76024 2.30987 -0.002343 -0.000372 -0.020272
6.84372 7.16093 2.31266 -0.001790 -0.002444 -0.016702
5.45851 4.75936 2.30515 -0.004175 -0.000871 -0.016105
15.16033 7.15902 2.31617 0.000292 0.000667 -0.006760
9.61862 2.35636 2.32100 -0.001367 0.000427 -0.009173
13.77372 9.56051 2.32587 0.001158 0.000469 -0.005976
6.84588 2.35926 2.31993 -0.002573 -0.003268 -0.016584
16.54713 9.55519 2.33375 -0.001059 0.001828 -0.007671
5.46066 3.15212 4.56966 -0.014746 -0.009412 -0.033181
4.06885 5.55329 4.55353 -0.005535 -0.001277 -0.010083
2.68391 3.15261 4.57292 -0.004206 -0.001537 -0.016828
12.38422 5.55106 4.56664 0.000719 0.002120 -0.010786
6.84642 0.75634 4.58514 -0.001176 -0.004031 -0.011619
11.00241 7.95734 4.57846 0.003283 -0.000024 -0.011314
4.07286 0.75837 4.58018 0.001762 0.004507 -0.012342
13.77369 7.96176 4.57605 0.000701 0.001071 -0.006113
9.62172 5.55310 4.56138 0.006992 0.004248 -0.042642
8.23831 3.15149 4.56793 0.001373 -0.005238 -0.030088
6.84456 5.55495 4.55312 -0.009547 0.008667 -0.033991
11.00527 3.14686 4.57629 0.011084 -0.006297 -0.028678
8.23101 7.97277 4.55769 0.000497 0.013929 -0.034452
1.29989 0.75496 4.58439 -0.002787 0.003928 -0.009430
5.45930 7.95066 4.58871 -0.002732 0.005288 -0.012426
9.61811 0.75271 4.58905 0.000985 0.000083 -0.011072
6.84419 3.93706 6.83215 -0.017745 -0.004370 -0.082191
5.45622 1.54386 6.88259 -0.005885 -0.012700 -0.009017
4.05359 3.93829 6.83774 -0.010051 -0.002655 -0.007635
8.23108 1.54810 6.88572 0.001830 0.001966 -0.009070
5.45358 6.34941 6.84563 -0.010300 0.003738 -0.008616
15.15365 8.75402 6.89019 -0.003452 0.002403 -0.009499
13.75315 6.35891 6.84108 -0.005157 -0.001965 -0.002010
12.38406 8.75589 6.88418 -0.002026 -0.002814 -0.008520
2.68010 1.54508 6.88203 -0.001527 -0.000999 -0.011553
12.37869 3.94994 6.87481 0.011353 -0.000699 -0.010891
10.99864 1.54878 6.88878 0.006986 -0.002605 -0.014587
9.62660 3.94650 6.85994 -0.009484 0.000755 -0.009246
9.61602 8.75684 6.87722 0.009188 0.018888 -0.010660
8.24629 6.37842 6.80747 0.008897 0.015775 -0.077929
6.84626 8.75621 6.88205 -0.006983 0.012691 -0.009561
11.00043 6.35356 6.87386 0.010225 0.004433 -0.007889
8.26707 3.92616 9.48755 -1.869147 2.854099 -0.499868
8.24631 5.44224 8.73707 0.380911 0.615542 -0.304151
5.54656 4.88350 9.58980 0.141336 -0.002685 0.109207
4.69907 6.18421 9.57722 -0.093874 0.135758 0.162169
7.68105 4.96388 9.39386 1.650277 -3.441723 0.299115
4.72545 5.27617 9.23089 -0.080209 0.037437 -0.029673
8.49429 3.22723 10.98648 0.003917 0.509947 0.375767
6.40144 4.40577 11.54575 -0.323415 0.053391 0.531628
7.84685 4.47675 11.48216 0.199983 -0.799655 0.253207
-----------------------------------------------------------------------------------
total drift: -0.000279 0.000201 -0.011704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.1605739711 eV
energy without entropy= -454.1589920458 energy(sigma->0) = -454.16004666
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.791
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.366 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.195 7.837
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.274 7.199 7.839
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.839
45 0.366 0.274 7.202 7.842
46 0.365 0.274 7.198 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.199 7.836
49 0.370 0.215 7.219 7.804
50 0.375 0.213 7.205 7.793
51 0.367 0.213 7.211 7.791
52 0.375 0.214 7.203 7.793
53 0.364 0.216 7.208 7.788
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.792
60 0.377 0.218 7.211 7.806
61 0.376 0.216 7.202 7.794
62 0.385 0.228 7.221 7.833
63 0.375 0.214 7.205 7.793
64 0.375 0.216 7.203 7.794
65 0.903 0.456 0.224 1.583
66 1.170 0.697 0.348 2.215
67 1.161 0.645 0.352 2.159
68 1.181 0.633 0.354 2.168
69 0.152 0.626 0.000 0.779
70 0.147 0.640 0.000 0.787
71 0.154 0.624 0.000 0.778
72 0.154 0.626 0.000 0.780
73 0.525 0.686 0.104 1.315
--------------------------------------------------
tot 29.24 21.26 462.25 512.75
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): 6391.543
User time (sec): 4959.276
System time (sec): 1432.268
Elapsed time (sec): 6396.758
Maximum memory used (kb): 215488.
Average memory used (kb): N/A
Minor page faults: 161660
Major page faults: 0
Voluntary context switches: 3671