iterations/neb0_image04_iter21_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 00:01:43
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 0.660 0.662 0.001- 3 2.77 7 2.77 2 2.77 10 2.77 11 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.410 0.912 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.410 0.662 0.001- 1 2.77 7 2.77 2 2.77 14 2.77 12 2.77 4 2.77 19 2.80 25 2.80
26 2.80
4 0.160 0.912 0.001- 8 2.77 6 2.77 9 2.77 2 2.77 12 2.77 3 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.80 20 2.80
24 2.80
6 0.910 0.162 0.001- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.80 24 2.80
32 2.81
7 0.660 0.412 0.001- 5 2.77 1 2.77 6 2.77 3 2.77 14 2.77 13 2.77 18 2.80 29 2.80
25 2.81
8 0.160 0.162 0.001- 6 2.77 5 2.77 4 2.77 16 2.77 2 2.77 15 2.77 23 2.80 24 2.80
22 2.80
9 0.910 0.912 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.80 32 2.80
28 2.80
10 0.910 0.662 0.001- 1 2.77 11 2.77 9 2.77 5 2.77 12 2.77 16 2.77 17 2.80 20 2.80
28 2.80
11 0.660 0.912 0.001- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.160 0.662 0.001- 14 2.77 16 2.77 9 2.77 3 2.77 4 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.660 0.162 0.001- 9 2.77 14 2.77 6 2.77 11 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.410 0.412 0.001- 13 2.77 7 2.77 12 2.77 3 2.77 15 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 14 2.77 8 2.77 22 2.80 31 2.80
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.80 22 2.80
27 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77
28 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.75 41 2.77 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 20 2.77
25 2.78 5 2.80 7 2.80 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77
41 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.76 36 2.76 28 2.77 35 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.80 10 2.80 5 2.80
21 0.494 0.996 0.080- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 22 2.77 31 2.77 30 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.244 0.246 0.080- 35 2.76 39 2.77 31 2.77 33 2.77 24 2.77 20 2.77 27 2.77 23 2.77
21 2.77 15 2.80 16 2.80 8 2.80
23 0.244 0.996 0.080- 39 2.76 46 2.77 21 2.77 19 2.77 24 2.77 45 2.77 22 2.77 32 2.77
26 2.78 4 2.79 2 2.80 8 2.80
24 0.994 0.246 0.080- 35 2.76 46 2.76 44 2.77 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77
32 2.78 5 2.80 8 2.80 6 2.80
25 0.493 0.496 0.080- 41 2.76 43 2.77 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 18 2.78
29 2.78 14 2.80 3 2.80 7 2.81
26 0.244 0.745 0.081- 45 2.76 32 2.77 28 2.77 25 2.77 27 2.77 43 2.77 47 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.244 0.496 0.081- 34 2.75 28 2.77 43 2.77 33 2.77 20 2.77 26 2.77 25 2.77 31 2.77
22 2.77 14 2.80 16 2.80 12 2.80
28 0.994 0.745 0.080- 34 2.76 40 2.76 27 2.77 26 2.77 20 2.77 32 2.77 17 2.77 47 2.78
30 2.78 12 2.80 10 2.80 9 2.80
29 0.744 0.246 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78
32 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.995 0.080- 37 2.76 40 2.76 48 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.80 11 2.80 13 2.80
31 0.493 0.246 0.080- 33 2.76 37 2.76 42 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 14 2.80 15 2.80 13 2.80
32 0.994 0.995 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78
47 2.79 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.158- 31 2.76 27 2.77 51 2.77 43 2.77 22 2.77 37 2.77 34 2.77 42 2.77
39 2.78 35 2.78 49 2.80 50 2.80
34 0.077 0.578 0.158- 27 2.75 20 2.76 28 2.76 47 2.76 35 2.77 33 2.77 36 2.77 43 2.77
40 2.78 55 2.79 51 2.80 53 2.80
35 0.077 0.328 0.158- 51 2.75 24 2.76 22 2.76 20 2.77 34 2.77 36 2.77 39 2.77 46 2.77
44 2.77 33 2.78 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.77 44 2.77 41 2.77 55 2.77 35 2.77 38 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.577 0.079 0.158- 30 2.76 31 2.76 21 2.77 48 2.77 40 2.77 42 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 39 2.77 40 2.77 41 2.78
37 2.78 56 2.79 61 2.79 64 2.80
39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.79 57 2.80 61 2.81
40 0.827 0.829 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 54 2.80 56 2.80
41 0.577 0.578 0.158- 25 2.76 42 2.76 44 2.77 18 2.77 36 2.77 43 2.77 19 2.78 38 2.78
45 2.78 64 2.79 62 2.80 60 2.83
42 0.578 0.328 0.158- 44 2.76 41 2.76 29 2.76 31 2.77 25 2.77 48 2.77 37 2.77 33 2.77
43 2.77 49 2.79 52 2.82 60 2.82
43 0.327 0.578 0.158- 47 2.76 25 2.77 27 2.77 33 2.77 26 2.77 41 2.77 45 2.77 34 2.77
42 2.77 53 2.79 62 2.80 49 2.81
44 0.827 0.328 0.158- 42 2.76 29 2.76 41 2.77 48 2.77 36 2.77 24 2.77 18 2.77 46 2.77
35 2.77 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 39 2.77 23 2.77 38 2.77 47 2.77 46 2.77 43 2.77
41 2.78 61 2.79 63 2.79 62 2.82
46 0.077 0.078 0.158- 32 2.75 24 2.76 23 2.77 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77
47 2.78 57 2.79 59 2.80 63 2.80
47 0.078 0.827 0.159- 43 2.76 34 2.76 45 2.77 26 2.77 40 2.77 28 2.78 46 2.78 63 2.78
53 2.78 32 2.79 54 2.79 48 2.79
48 0.827 0.079 0.158- 32 2.76 30 2.76 42 2.77 37 2.77 29 2.77 44 2.77 46 2.77 40 2.77
47 2.79 59 2.79 54 2.80 52 2.81
49 0.414 0.409 0.237- 52 2.75 60 2.75 50 2.77 62 2.78 42 2.79 53 2.79 33 2.80 43 2.81
51 2.81
50 0.412 0.160 0.237- 56 2.76 51 2.76 61 2.77 49 2.77 52 2.77 57 2.78 37 2.79 39 2.79
33 2.80
51 0.161 0.408 0.236- 57 2.74 35 2.75 58 2.76 50 2.76 33 2.77 53 2.80 34 2.80 55 2.81
49 2.81
52 0.661 0.161 0.238- 49 2.75 54 2.76 60 2.76 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81
42 2.82
53 0.161 0.660 0.237- 68 2.61 47 2.78 62 2.79 54 2.79 55 2.79 43 2.79 49 2.79 63 2.79
51 2.80 34 2.80
54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.79 40 2.80
48 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 53 2.79 34 2.79
51 2.81
56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.79 40 2.80
37 2.80
57 0.161 0.160 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.910 0.411 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.161 0.237- 54 2.77 58 2.77 60 2.77 52 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.661 0.410 0.238- 49 2.75 58 2.76 52 2.76 59 2.77 62 2.77 64 2.77 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 63 2.76 62 2.76 56 2.77 64 2.77 50 2.77 57 2.77 45 2.79 38 2.79
39 2.81
62 0.412 0.661 0.237- 66 2.24 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80
43 2.80 45 2.82
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 47 2.78 54 2.79 53 2.79 45 2.79
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.600 0.342 0.328- 71 0.89 66 2.25
66 0.453 0.564 0.307- 69 1.01 62 2.24 65 2.25
67 0.247 0.505 0.326- 70 1.00 68 1.54
68 0.121 0.654 0.326- 70 0.97 67 1.54 53 2.61
69 0.430 0.589 0.341- 66 1.01
70 0.154 0.564 0.311- 68 0.97 67 1.00
71 0.605 0.343 0.359- 65 0.89
72 0.332 0.456 0.382-
73 0.461 0.476 0.381-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660178610 0.662437430 0.001236060
0.410256440 0.912476500 0.001158380
0.410337680 0.662427290 0.001344620
0.160235650 0.912494200 0.001325460
0.910240500 0.412339400 0.001298190
0.910281960 0.162417680 0.001239670
0.660327000 0.412426690 0.001233600
0.160128630 0.162462490 0.001139070
0.910251000 0.912482150 0.001406790
0.910150630 0.662462060 0.001293040
0.660139230 0.912451800 0.001292940
0.160288260 0.662389120 0.001285990
0.660300690 0.162390150 0.001239550
0.410329910 0.412398870 0.001392120
0.410277400 0.162379260 0.001319860
0.160269110 0.412343990 0.001315720
0.743654000 0.745539480 0.080280870
0.743659600 0.495535640 0.080313370
0.493456720 0.745802960 0.080342280
0.993898670 0.495607780 0.080300570
0.493592260 0.995563940 0.080341710
0.243694920 0.245686560 0.080333900
0.243712580 0.995710240 0.080131650
0.993961970 0.245621630 0.080377190
0.493205690 0.495846310 0.080469340
0.243522490 0.745314260 0.080501630
0.243505970 0.495662400 0.080534980
0.994107220 0.745113820 0.080477230
0.743730270 0.245572910 0.080262270
0.743677450 0.995463810 0.080343250
0.493265680 0.245748770 0.080414590
0.994142060 0.994730660 0.080586190
0.327569150 0.328445100 0.158107430
0.077112980 0.578082880 0.157749470
0.077215980 0.328262280 0.157863380
0.827096490 0.577932160 0.157688280
0.577470530 0.078662400 0.157897430
0.577253110 0.828106900 0.157843400
0.327231770 0.078230780 0.157779260
0.827044600 0.828695400 0.157778850
0.577440290 0.577668260 0.158042560
0.577752160 0.328315030 0.157954190
0.327208610 0.578339920 0.158266780
0.826908540 0.328333830 0.158042760
0.327204460 0.828463050 0.157825420
0.076914440 0.078363300 0.157747190
0.078183670 0.826743990 0.158762080
0.827125920 0.078551230 0.157891220
0.413565190 0.408775300 0.237062430
0.411509780 0.159966560 0.236800190
0.160727930 0.407667710 0.235799830
0.660967540 0.160878220 0.237539540
0.160890410 0.659709790 0.237076240
0.909684960 0.911942360 0.236894580
0.908174700 0.661699760 0.235931260
0.660354620 0.911205340 0.236820160
0.161025830 0.160015400 0.236795730
0.910155530 0.410565020 0.236866580
0.910799220 0.160813190 0.236888410
0.661193750 0.410121980 0.238087330
0.411092610 0.910388080 0.236831700
0.412029610 0.660543130 0.237300750
0.161349510 0.911403110 0.236873800
0.660731650 0.660559660 0.236904000
0.599764090 0.342106100 0.328347970
0.452867500 0.563591910 0.307211970
0.246858930 0.504655190 0.326368960
0.120761970 0.654200570 0.325502430
0.429925430 0.588562450 0.340667850
0.154332030 0.563560430 0.311461610
0.605320330 0.343344690 0.358858530
0.332050310 0.455546280 0.382161830
0.460517800 0.476000430 0.380955900
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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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)
0.66017861 0.66243743 0.00123606
0.41025644 0.91247650 0.00115838
0.41033768 0.66242729 0.00134462
0.16023565 0.91249420 0.00132546
0.91024050 0.41233940 0.00129819
0.91028196 0.16241768 0.00123967
0.66032700 0.41242669 0.00123360
0.16012863 0.16246249 0.00113907
0.91025100 0.91248215 0.00140679
0.91015063 0.66246206 0.00129304
0.66013923 0.91245180 0.00129294
0.16028826 0.66238912 0.00128599
0.66030069 0.16239015 0.00123955
0.41032991 0.41239887 0.00139212
0.41027740 0.16237926 0.00131986
0.16026911 0.41234399 0.00131572
0.74365400 0.74553948 0.08028087
0.74365960 0.49553564 0.08031337
0.49345672 0.74580296 0.08034228
0.99389867 0.49560778 0.08030057
0.49359226 0.99556394 0.08034171
0.24369492 0.24568656 0.08033390
0.24371258 0.99571024 0.08013165
0.99396197 0.24562163 0.08037719
0.49320569 0.49584631 0.08046934
0.24352249 0.74531426 0.08050163
0.24350597 0.49566240 0.08053498
0.99410722 0.74511382 0.08047723
0.74373027 0.24557291 0.08026227
0.74367745 0.99546381 0.08034325
0.49326568 0.24574877 0.08041459
0.99414206 0.99473066 0.08058619
0.32756915 0.32844510 0.15810743
0.07711298 0.57808288 0.15774947
0.07721598 0.32826228 0.15786338
0.82709649 0.57793216 0.15768828
0.57747053 0.07866240 0.15789743
0.57725311 0.82810690 0.15784340
0.32723177 0.07823078 0.15777926
0.82704460 0.82869540 0.15777885
0.57744029 0.57766826 0.15804256
0.57775216 0.32831503 0.15795419
0.32720861 0.57833992 0.15826678
0.82690854 0.32833383 0.15804276
0.32720446 0.82846305 0.15782542
0.07691444 0.07836330 0.15774719
0.07818367 0.82674399 0.15876208
0.82712592 0.07855123 0.15789122
0.41356519 0.40877530 0.23706243
0.41150978 0.15996656 0.23680019
0.16072793 0.40766771 0.23579983
0.66096754 0.16087822 0.23753954
0.16089041 0.65970979 0.23707624
0.90968496 0.91194236 0.23689458
0.90817470 0.66169976 0.23593126
0.66035462 0.91120534 0.23682016
0.16102583 0.16001540 0.23679573
0.91015553 0.41056502 0.23686658
0.91079922 0.16081319 0.23688841
0.66119375 0.41012198 0.23808733
0.41109261 0.91038808 0.23683170
0.41202961 0.66054313 0.23730075
0.16134951 0.91140311 0.23687380
0.66073165 0.66055966 0.23690400
0.59976409 0.34210610 0.32834797
0.45286750 0.56359191 0.30721197
0.24685893 0.50465519 0.32636896
0.12076197 0.65420057 0.32550243
0.42992543 0.58856245 0.34066785
0.15433203 0.56356043 0.31146161
0.60532033 0.34334469 0.35885853
0.33205031 0.45554628 0.38216183
0.46051780 0.47600043 0.38095590
position of ions in cartesian coordinates (Angst):
10.99152146 6.36041696 0.03591053
9.60673849 8.76117614 0.03365373
8.22150416 6.36031960 0.03906445
6.83488143 8.76134608 0.03850781
12.37752665 3.95909167 0.03771555
10.99255802 1.55945923 0.03601540
9.60724488 3.95992979 0.03583906
2.67593242 1.55988948 0.03309273
15.15015886 8.76123039 0.04087064
13.76307247 6.36065344 0.03756593
12.37702675 8.76093898 0.03756303
5.44901997 6.35995311 0.03736111
8.22088839 1.55919490 0.03601192
6.83539824 3.95966268 0.04044444
5.44884512 1.55909034 0.03834512
4.06269525 3.95913574 0.03822484
12.37767663 7.15832430 2.33235296
10.99185519 4.75790338 2.33329716
9.60522531 7.16085411 2.33413706
13.76663032 4.75859604 2.33292529
10.99126527 9.55894320 2.33412050
4.06377180 2.35896840 2.33389360
8.22168557 9.56034790 2.32801775
12.38154667 2.35834497 2.33515128
8.21682024 4.76088629 2.33782846
6.83152073 7.15616184 2.33876657
5.44740524 4.75912047 2.33973546
15.15206649 7.15423731 2.33805769
9.60698307 2.35787718 2.33181258
13.76337938 9.55798180 2.33416524
6.83108240 2.35956571 2.33623784
16.53619097 9.55094243 2.34122324
5.45244463 3.15357751 4.59340228
4.05951673 5.55048369 4.58300268
2.67579094 3.15182216 4.58631204
12.37367244 5.54903655 4.58122496
6.83841828 0.75527988 4.58730128
10.99051509 7.95109837 4.58573158
4.06165383 0.75113567 4.58386815
13.76319036 7.95674887 4.58385624
9.60429652 5.54650270 4.59151765
8.22547729 3.15232864 4.58895029
6.83372654 5.55295167 4.59803179
10.98795306 3.15250915 4.59152346
8.22022533 7.95451796 4.58520921
1.28714556 0.75240806 4.58293644
5.44982753 7.93801234 4.61242145
9.60570604 0.75421248 4.58712086
6.85118038 3.92487084 6.88723552
5.44913371 1.53592472 6.87961681
4.04185942 3.91423627 6.85055394
8.21990038 1.54467805 6.90109671
5.44084322 6.33422742 6.88763673
15.14089094 8.75604757 6.88235907
13.73693976 6.35333419 6.85437230
12.37250507 8.74897105 6.88019699
2.67231427 1.53639365 6.87948724
12.36674841 3.94205490 6.88154560
10.98939842 1.54405366 6.88217982
9.60407840 3.93780103 6.91701133
9.60443197 8.74112410 6.88053225
8.22981767 6.34222877 6.89415929
6.84118228 8.75086994 6.88175536
10.98724364 6.34238748 6.88263274
8.54597143 3.28474410 9.53930068
8.14513909 5.41134812 8.92524889
5.53443024 4.84546507 9.48180567
4.96540319 6.28133045 9.45663088
8.02920559 5.65110366 9.89722292
4.83513206 5.41104586 9.04871119
8.61443896 3.29663647 10.42570606
6.20670570 4.37394409 11.10272315
7.74439829 4.57033536 11.06768797
--------------------------------------------------------------------------------------------------------
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 4610 (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 : 9000
total energy-change (2. order) : 0.4230251E+04 (-0.2539244E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.321600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011998 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433618
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405750.92487879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18256551
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00375835
eigenvalues EBANDS = 2473.31542226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.25121024 eV
energy without entropy = 4230.24745188 energy(sigma->0) = 4230.24995745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4334872E+04 (-0.3930536E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.321600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011998 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433618
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405750.92487879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18256551
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00038691
eigenvalues EBANDS = -1861.55294890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.62053237 eV
energy without entropy = -104.62091928 energy(sigma->0) = -104.62066134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3213929E+03 (-0.3009106E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.321600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011998 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433618
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405750.92487879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18256551
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00608692
eigenvalues EBANDS = -2182.95159518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.01347865 eV
energy without entropy = -426.01956556 energy(sigma->0) = -426.01550762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.8479028E+01 (-0.8365497E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.321600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011998 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433618
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405750.92487879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18256551
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01079867
eigenvalues EBANDS = -2191.43533465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.49250636 eV
energy without entropy = -434.50330503 energy(sigma->0) = -434.49610591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.2910488E+00 (-0.2902724E+00)
number of electron 674.0000009 magnetization 69.7876640
augmentation part 188.7318702 magnetization 54.6258606
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14313.321600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.011998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98470E+01 rms(broyden)= 0.98466E+01
rms(prec ) = 0.99157E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66433618
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405750.92487879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.18256551
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01089287
eigenvalues EBANDS = -2191.72647766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78355516 eV
energy without entropy = -434.79444804 energy(sigma->0) = -434.78718612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.5690324E+02 (-0.1152477E+02)
number of electron 674.0000010 magnetization 66.5134007
augmentation part 198.5252065 magnetization 48.1874738
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.124284 electrons x Angstroem
Tr[quadrupol] -14303.920255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction -0.087484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67404E+01 rms(broyden)= 0.67402E+01
rms(prec ) = 0.69388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0483
1.0483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56440189
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405015.60110064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.42973439
PAW double counting = 51993.33713717 -50284.56281134
entropy T*S EENTRO = 0.00103536
eigenvalues EBANDS = -2788.20679895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.88031909 eV
energy without entropy = -377.88135445 energy(sigma->0) = -377.88066421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9976
total energy-change (2. order) :-0.1237096E+03 (-0.1614717E+02)
number of electron 674.0000010 magnetization 63.5037033
augmentation part 194.4123915 magnetization 52.3478546
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.389728 electrons x Angstroem
Tr[quadrupol] -14325.921674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.056503 eV
added-field ion interaction -28.046869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90133E+01 rms(broyden)= 0.90131E+01
rms(prec ) = 0.10198E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8610
1.3748 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.54896622
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405807.33323183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.57763060
PAW double counting = 56920.85619536 -55257.23334066
entropy T*S EENTRO = 0.00857264
eigenvalues EBANDS = -2033.17277785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.58990249 eV
energy without entropy = -501.59847513 energy(sigma->0) = -501.59276004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10021
total energy-change (2. order) : 0.8637514E+02 (-0.6673976E+01)
number of electron 674.0000011 magnetization 62.0416611
augmentation part 200.3798038 magnetization 48.0177173
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 1.415188 electrons x Angstroem
Tr[quadrupol] -14316.829534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.058592 eV
added-field ion interaction 28.560684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52901E+01 rms(broyden)= 0.52899E+01
rms(prec ) = 0.67144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
1.7242 0.5476 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.15443004
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405258.19948026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.99314794
PAW double counting = 59943.28285641 -58313.53542988
entropy T*S EENTRO = -0.00175592
eigenvalues EBANDS = -2523.06661866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21476730 eV
energy without entropy = -415.21301138 energy(sigma->0) = -415.21418200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.7537187E+02 (-0.4490341E+01)
number of electron 674.0000010 magnetization 59.5237380
augmentation part 198.4472767 magnetization 46.7093516
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -2.805651 electrons x Angstroem
Tr[quadrupol] -14307.771821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.230290 eV
added-field ion interaction -39.880293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82704E+01 rms(broyden)= 0.82702E+01
rms(prec ) = 0.11562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8415
2.2020 0.7441 0.3001 0.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.54175475
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405093.96195061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.40151293
PAW double counting = 60762.56458460 -59139.91970969
entropy T*S EENTRO = -0.02323029
eigenvalues EBANDS = -2686.34768062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -490.58663590 eV
energy without entropy = -490.56340561 energy(sigma->0) = -490.57889247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10518
total energy-change (2. order) : 0.9939415E+02 (-0.4467701E+01)
number of electron 674.0000010 magnetization 57.8019519
augmentation part 201.5325460 magnetization 40.5152235
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.044805 electrons x Angstroem
Tr[quadrupol] -14316.351093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031936 eV
added-field ion interaction 11.733827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40982E+01 rms(broyden)= 0.40978E+01
rms(prec ) = 0.45516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7589
2.3110 0.7360 0.3925 0.2503 0.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.35422872
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405263.25750867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.68912594
PAW double counting = 61999.67216619 -60388.84231068
entropy T*S EENTRO = 0.01110112
eigenvalues EBANDS = -2460.97737248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.19248684 eV
energy without entropy = -391.20358796 energy(sigma->0) = -391.19618721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.1754046E+02 (-0.7786845E+00)
number of electron 674.0000010 magnetization 56.7576178
augmentation part 201.5216152 magnetization 40.3956876
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.354764 electrons x Angstroem
Tr[quadrupol] -14316.088549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003682 eV
added-field ion interaction 3.984227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20506E+01 rms(broyden)= 0.20505E+01
rms(prec ) = 0.22481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7307
1.9696 0.8369 0.8369 0.3171 0.3171 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.63288229
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405285.25467851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.22923345
PAW double counting = 62395.94457124 -60787.02404712
entropy T*S EENTRO = -0.00321045
eigenvalues EBANDS = -2411.33485661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.65202269 eV
energy without entropy = -373.64881223 energy(sigma->0) = -373.65095254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) :-0.3409420E+01 (-0.5244544E+00)
number of electron 674.0000010 magnetization 56.0232562
augmentation part 200.9872073 magnetization 40.2396949
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.083253 electrons x Angstroem
Tr[quadrupol] -14315.013401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction -0.307000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16785E+01 rms(broyden)= 0.16784E+01
rms(prec ) = 0.18008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
1.8837 0.8982 0.8982 0.4261 0.2720 0.2720 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34513544
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405282.38805480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.08392231
PAW double counting = 61667.65927369 -60048.85548837
entropy T*S EENTRO = -0.01037274
eigenvalues EBANDS = -2421.05394094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.06144238 eV
energy without entropy = -377.05106964 energy(sigma->0) = -377.05798480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10098
total energy-change (2. order) :-0.6868022E+00 (-0.1623782E+00)
number of electron 674.0000010 magnetization 54.4853112
augmentation part 200.8601832 magnetization 38.1629168
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000663 electrons x Angstroem
Tr[quadrupol] -14314.860621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.007446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11210E+01 rms(broyden)= 0.11210E+01
rms(prec ) = 0.11631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
1.9196 0.9562 0.9562 0.6331 0.3046 0.3046 0.1067 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64489184
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405287.16239012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.63401581
PAW double counting = 61584.47199744 -59964.16897911
entropy T*S EENTRO = -0.00759483
eigenvalues EBANDS = -2417.31826859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.74824455 eV
energy without entropy = -377.74064972 energy(sigma->0) = -377.74571294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.3427993E+01 (-0.8636178E-01)
number of electron 674.0000010 magnetization 51.8679672
augmentation part 200.7860749 magnetization 35.7268924
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.052940 electrons x Angstroem
Tr[quadrupol] -14315.284424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction -0.752507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10569E+01 rms(broyden)= 0.10569E+01
rms(prec ) = 0.11188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
2.0065 1.1416 1.1416 0.7161 0.4296 0.1067 0.3336 0.2790 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89974909
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405306.16091225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.10801580
PAW double counting = 61644.26953366 -60023.77613920
entropy T*S EENTRO = -0.00908740
eigenvalues EBANDS = -2398.66547997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.17623725 eV
energy without entropy = -381.16714985 energy(sigma->0) = -381.17320811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.4279475E+01 (-0.1119331E+00)
number of electron 674.0000010 magnetization 48.5397630
augmentation part 200.5961381 magnetization 32.7915877
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.016361 electrons x Angstroem
Tr[quadrupol] -14316.366924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.134932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10048E+01 rms(broyden)= 0.10048E+01
rms(prec ) = 0.10499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7636
2.2109 1.3581 1.3581 0.8981 0.6192 0.1067 0.3294 0.2747 0.2747 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51739764
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405345.44263625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46569685
PAW double counting = 61709.75319953 -60088.72190930
entropy T*S EENTRO = -0.00562672
eigenvalues EBANDS = -2362.17991653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.45571175 eV
energy without entropy = -385.45008503 energy(sigma->0) = -385.45383618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.4973660E+01 (-0.1327181E+00)
number of electron 674.0000010 magnetization 46.9473755
augmentation part 200.3460411 magnetization 31.9687022
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.103138 electrons x Angstroem
Tr[quadrupol] -14317.625667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction 0.850581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94072E+00 rms(broyden)= 0.94069E+00
rms(prec ) = 0.10619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7263
2.2049 1.3380 1.3380 0.9691 0.5510 0.1067 0.4168 0.3111 0.3111 0.2347
0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50260781
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405392.90195290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.55180381
PAW double counting = 61694.00310216 -60071.82782861
entropy T*S EENTRO = -0.00817524
eigenvalues EBANDS = -2318.90701225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42937220 eV
energy without entropy = -390.42119696 energy(sigma->0) = -390.42664712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) :-0.1552804E+01 (-0.4200431E-01)
number of electron 674.0000010 magnetization 44.0511365
augmentation part 200.2371730 magnetization 29.2172272
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.082206 electrons x Angstroem
Tr[quadrupol] -14318.025657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction 0.677956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69525E+00 rms(broyden)= 0.69524E+00
rms(prec ) = 0.76478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
2.1345 1.2186 1.2186 1.0892 0.7815 0.7815 0.1067 0.3603 0.2962 0.2962
0.2389 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33009574
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405408.06723948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.51746261
PAW double counting = 61654.15204585 -60031.59378443
entropy T*S EENTRO = -0.00831644
eigenvalues EBANDS = -2304.47052334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.98217646 eV
energy without entropy = -391.97386002 energy(sigma->0) = -391.97940432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11546
total energy-change (2. order) :-0.3821175E+01 (-0.1015993E+00)
number of electron 674.0000010 magnetization 40.5979583
augmentation part 200.1554016 magnetization 26.7914506
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.020137 electrons x Angstroem
Tr[quadrupol] -14318.441731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.045907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69575E+00 rms(broyden)= 0.69572E+00
rms(prec ) = 0.74547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7806
2.3287 2.3287 0.9939 0.9939 0.8278 0.8278 0.4450 0.1067 0.3071 0.3071
0.2554 0.2229 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60641920
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405420.67138929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.08614530
PAW double counting = 61559.51640729 -59936.27879644
entropy T*S EENTRO = -0.00794046
eigenvalues EBANDS = -2293.21227977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.80335114 eV
energy without entropy = -395.79541068 energy(sigma->0) = -395.80070432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11955
total energy-change (2. order) :-0.3881686E+01 (-0.1289634E+00)
number of electron 674.0000010 magnetization 37.5661150
augmentation part 200.1347253 magnetization 24.9144334
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.105568 electrons x Angstroem
Tr[quadrupol] -14318.555936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000326 eV
added-field ion interaction -3.390447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67757E+00 rms(broyden)= 0.67756E+00
rms(prec ) = 0.78532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7728
2.4438 2.4438 0.9982 0.9982 0.8495 0.8495 0.5200 0.1067 0.3547 0.2858
0.2858 0.2675 0.2080 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26156420
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405425.29916145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.73955273
PAW double counting = 61422.81901608 -59798.45194329
entropy T*S EENTRO = -0.01607147
eigenvalues EBANDS = -2287.89607665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.68503683 eV
energy without entropy = -399.66896537 energy(sigma->0) = -399.67967968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11692
total energy-change (2. order) :-0.2883328E+01 (-0.9787023E-01)
number of electron 674.0000010 magnetization 34.3298891
augmentation part 200.1072100 magnetization 23.1234992
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.074815 electrons x Angstroem
Tr[quadrupol] -14318.741598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction -3.295642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56956E+00 rms(broyden)= 0.56955E+00
rms(prec ) = 0.59293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7521
2.4655 2.4655 1.0483 1.0483 0.8594 0.8594 0.1067 0.4013 0.4013 0.3378
0.3378 0.2993 0.2414 0.2119 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35653245
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405422.37196420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.77544786
PAW double counting = 61333.26949408 -59708.09122726
entropy T*S EENTRO = -0.02273639
eigenvalues EBANDS = -2292.64199466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.56836509 eV
energy without entropy = -402.54562871 energy(sigma->0) = -402.56078630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11656
total energy-change (2. order) :-0.2692245E+01 (-0.7516249E-01)
number of electron 674.0000010 magnetization 28.6649261
augmentation part 200.0865260 magnetization 18.6831609
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.051382 electrons x Angstroem
Tr[quadrupol] -14318.933160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -2.263406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51608E+00 rms(broyden)= 0.51607E+00
rms(prec ) = 0.53069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8636
3.6738 2.1924 1.3559 1.3559 0.8277 0.8277 0.6352 0.6352 0.6248 0.1067
0.3048 0.3048 0.3085 0.2520 0.2061 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.38885485
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405416.77610116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.62198812
PAW double counting = 61315.92145627 -59691.02460619
entropy T*S EENTRO = -0.00864841
eigenvalues EBANDS = -2299.54163631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.26060982 eV
energy without entropy = -405.25196141 energy(sigma->0) = -405.25772702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13029
total energy-change (2. order) :-0.3373183E+01 (-0.1663785E+00)
number of electron 674.0000010 magnetization 23.3489203
augmentation part 200.0391088 magnetization 15.4698754
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.042167 electrons x Angstroem
Tr[quadrupol] -14319.206081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -1.605853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55642E+00 rms(broyden)= 0.55641E+00
rms(prec ) = 0.58414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9905
6.0256 2.0161 1.5412 1.5412 0.9048 0.9048 0.7519 0.6170 0.6170 0.1067
0.3180 0.3180 0.2857 0.2608 0.2029 0.2094 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.04643288
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405405.71278420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.86043837
PAW double counting = 61322.69755217 -59698.82866951
entropy T*S EENTRO = -0.02014020
eigenvalues EBANDS = -2310.83470574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.63379319 eV
energy without entropy = -408.61365299 energy(sigma->0) = -408.62707979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12565
total energy-change (2. order) :-0.2525931E+01 (-0.1194689E+00)
number of electron 674.0000010 magnetization 20.9269336
augmentation part 200.0341309 magnetization 15.5534595
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.035027 electrons x Angstroem
Tr[quadrupol] -14319.185391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -1.229445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57689E+00 rms(broyden)= 0.57687E+00
rms(prec ) = 0.59459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
6.5115 1.9921 1.6156 1.6156 0.9331 0.9331 0.7270 0.6309 0.6309 0.1067
0.3247 0.3247 0.2721 0.2721 0.2306 0.2094 0.2027 0.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42285673
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405388.89307632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60821936
PAW double counting = 61326.31386611 -59703.45344574
entropy T*S EENTRO = -0.02874396
eigenvalues EBANDS = -2327.28748301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15972381 eV
energy without entropy = -411.13097985 energy(sigma->0) = -411.15014249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10932
total energy-change (2. order) :-0.1516217E+01 (-0.2192050E-01)
number of electron 674.0000010 magnetization 21.6006048
augmentation part 200.0453969 magnetization 17.4503523
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.025966 electrons x Angstroem
Tr[quadrupol] -14318.949034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.911408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55373E+00 rms(broyden)= 0.55372E+00
rms(prec ) = 0.56457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9385
6.3813 1.9940 1.5642 1.5642 0.9178 0.9178 0.7542 0.6200 0.6200 0.3304
0.1067 0.3316 0.3316 0.2836 0.2836 0.2453 0.2076 0.2044 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.74091016
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405374.11981243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07121246
PAW double counting = 61318.97881724 -59696.53674338
entropy T*S EENTRO = -0.02095743
eigenvalues EBANDS = -2341.94745044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67594080 eV
energy without entropy = -412.65498337 energy(sigma->0) = -412.66895499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) :-0.1260158E+00 (-0.2380714E-02)
number of electron 674.0000010 magnetization 22.6758249
augmentation part 200.0460926 magnetization 18.1550213
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.027452 electrons x Angstroem
Tr[quadrupol] -14319.021751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.963566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54777E+00 rms(broyden)= 0.54777E+00
rms(prec ) = 0.55827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9195
6.2566 2.0108 1.5471 1.5471 0.8185 0.9177 0.9177 0.7571 0.6157 0.6157
0.1067 0.3346 0.3346 0.2807 0.2807 0.2335 0.2148 0.1968 0.2015 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68874945
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405378.85278404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96048891
PAW double counting = 61322.94885129 -59700.42166758
entropy T*S EENTRO = -0.02521633
eigenvalues EBANDS = -2337.25846130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80195659 eV
energy without entropy = -412.77674025 energy(sigma->0) = -412.79355114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10324
total energy-change (2. order) : 0.2166008E+00 (-0.2316469E-02)
number of electron 674.0000010 magnetization 23.7407680
augmentation part 200.0442599 magnetization 18.6189674
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.026490 electrons x Angstroem
Tr[quadrupol] -14319.124080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -0.929780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52686E+00 rms(broyden)= 0.52686E+00
rms(prec ) = 0.53563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9257
6.1497 2.0227 1.5586 1.5497 1.5497 0.9231 0.9231 0.7388 0.6161 0.6161
0.1067 0.3292 0.3292 0.3247 0.3247 0.2746 0.2746 0.2412 0.2059 0.2059
0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72253719
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405384.54856486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19788488
PAW double counting = 61327.62275641 -59704.99051601
entropy T*S EENTRO = -0.02969643
eigenvalues EBANDS = -2331.71783999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58535578 eV
energy without entropy = -412.55565935 energy(sigma->0) = -412.57545697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) : 0.1156843E+00 (-0.1521371E-02)
number of electron 674.0000010 magnetization 27.1610774
augmentation part 200.0442288 magnetization 21.4176680
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.027856 electrons x Angstroem
Tr[quadrupol] -14319.186805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.977725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50704E+00 rms(broyden)= 0.50704E+00
rms(prec ) = 0.51608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
6.1651 3.5600 1.9862 1.5995 1.5995 0.9463 0.9463 0.6534 0.6534 0.6507
0.5411 0.5411 0.1067 0.3209 0.3209 0.2869 0.2869 0.2481 0.2073 0.2048
0.1884 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67458954
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405388.22935362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34520087
PAW double counting = 61332.80817239 -59710.14956501
entropy T*S EENTRO = -0.03148830
eigenvalues EBANDS = -2328.04531034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.46967145 eV
energy without entropy = -412.43818315 energy(sigma->0) = -412.45917535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12933
total energy-change (2. order) : 0.2262885E+00 (-0.7999816E-02)
number of electron 674.0000010 magnetization 32.1900513
augmentation part 200.0653696 magnetization 24.4375429
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.041678 electrons x Angstroem
Tr[quadrupol] -14319.254464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction -1.587227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46283E+00 rms(broyden)= 0.46282E+00
rms(prec ) = 0.47548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
6.7703 6.1319 1.8776 1.8776 1.4975 0.9907 0.9907 0.8017 0.8017 0.6381
0.5729 0.5729 0.1067 0.3476 0.3476 0.2965 0.2965 0.2516 0.2516 0.2060
0.2060 0.1802 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.06506015
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405393.53536332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76412449
PAW double counting = 61356.87583738 -59734.42910498
entropy T*S EENTRO = -0.01855699
eigenvalues EBANDS = -2322.12346270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.24338295 eV
energy without entropy = -412.22482596 energy(sigma->0) = -412.23719729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15188
total energy-change (2. order) : 0.3129175E+00 (-0.2966571E-01)
number of electron 674.0000010 magnetization 34.1986381
augmentation part 200.1474233 magnetization 24.5072668
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.046159 electrons x Angstroem
Tr[quadrupol] -14318.982426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -1.757878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58748E+00 rms(broyden)= 0.58747E+00
rms(prec ) = 0.59517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
6.9908 6.5726 1.9310 1.9310 1.4430 1.0043 1.0043 0.7892 0.7892 0.6406
0.5873 0.5873 0.1067 0.3508 0.3508 0.2960 0.2960 0.2514 0.2514 0.2061
0.2061 0.1820 0.1730 0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.89439705
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405380.89591400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.57060371
PAW double counting = 61429.95679847 -59808.71020247
entropy T*S EENTRO = -0.00808469
eigenvalues EBANDS = -2333.89614655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93046544 eV
energy without entropy = -411.92238075 energy(sigma->0) = -411.92777055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10560
total energy-change (2. order) : 0.1026025E+00 (-0.1538654E-02)
number of electron 674.0000010 magnetization 24.9244768
augmentation part 200.1517246 magnetization 14.8700364
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.050827 electrons x Angstroem
Tr[quadrupol] -14318.967997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction -1.935681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67966E+00 rms(broyden)= 0.67966E+00
rms(prec ) = 0.68752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0577
8.5080 2.6272 1.5712 1.7779 1.7129 1.7129 0.9793 0.9793 0.8651 0.8651
0.6063 0.5649 0.5649 0.4847 0.1067 0.3458 0.3022 0.3022 0.2983 0.2552
0.2480 0.2060 0.2060 0.1790 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.71658109
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405381.32828996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.82180120
PAW double counting = 61453.41985199 -59832.39898301
entropy T*S EENTRO = -0.00135631
eigenvalues EBANDS = -2333.21555100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.82786298 eV
energy without entropy = -411.82650668 energy(sigma->0) = -411.82741088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15288
total energy-change (2. order) :-0.1571514E+01 (-0.2979316E-01)
number of electron 674.0000010 magnetization 18.6622796
augmentation part 200.1302494 magnetization 11.2547734
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.019273 electrons x Angstroem
Tr[quadrupol] -14318.626194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.676462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44321E+00 rms(broyden)= 0.44319E+00
rms(prec ) = 0.44867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
10.9337 2.5087 2.5087 1.9239 1.7376 1.7376 1.0368 1.0368 0.8441 0.8441
0.6254 0.6254 0.5579 0.5579 0.1067 0.3781 0.3164 0.3164 0.2931 0.2931
0.2499 0.2499 0.2060 0.2060 0.1788 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97586476
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405361.53488506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69425341
PAW double counting = 61345.39473793 -59723.60199397
entropy T*S EENTRO = -0.01813682
eigenvalues EBANDS = -2354.46730031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39937702 eV
energy without entropy = -413.38124020 energy(sigma->0) = -413.39333141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14910
total energy-change (2. order) :-0.5161877E+00 (-0.1849299E-01)
number of electron 674.0000010 magnetization 9.9887400
augmentation part 200.0914139 magnetization 5.7341905
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.013056 electrons x Angstroem
Tr[quadrupol] -14317.784095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.458250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53473E+00 rms(broyden)= 0.53471E+00
rms(prec ) = 0.53874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
14.6247 2.6737 2.6737 2.0369 1.7173 1.7173 1.1099 1.1099 0.8323 0.8323
0.6498 0.6498 0.5087 0.5087 0.5321 0.1067 0.3382 0.3382 0.2958 0.2958
0.2744 0.2542 0.2463 0.2060 0.2060 0.1789 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11058243
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405326.95447930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82514109
PAW double counting = 61289.94978417 -59668.09231430
entropy T*S EENTRO = -0.02656748
eigenvalues EBANDS = -2389.88579434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91556471 eV
energy without entropy = -413.88899723 energy(sigma->0) = -413.90670888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15332
total energy-change (2. order) :-0.8081099E+00 (-0.2681757E-01)
number of electron 674.0000010 magnetization 3.5188208
augmentation part 200.0978306 magnetization 2.0142387
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.062343 electrons x Angstroem
Tr[quadrupol] -14316.857403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 1.816215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39566E+00 rms(broyden)= 0.39563E+00
rms(prec ) = 0.40428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
17.4650 2.6267 2.6267 2.1203 1.6577 1.6577 1.1603 1.1603 0.8242 0.8242
0.6423 0.6423 0.5439 0.5439 0.5381 0.1067 0.3390 0.3390 0.2964 0.2964
0.2774 0.2575 0.2459 0.2060 0.2060 0.1790 0.1734 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46843948
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405288.58784186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71222775
PAW double counting = 61232.95137350 -59611.19740866
entropy T*S EENTRO = 0.01692196
eigenvalues EBANDS = -2429.24546981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72367461 eV
energy without entropy = -414.74059657 energy(sigma->0) = -414.72931526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13977
total energy-change (2. order) :-0.5181797E+00 (-0.1176693E-01)
number of electron 674.0000010 magnetization 3.0788946
augmentation part 200.1346010 magnetization 2.4670447
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.092469 electrons x Angstroem
Tr[quadrupol] -14316.222375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000250 eV
added-field ion interaction 1.866165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23236E+00 rms(broyden)= 0.23236E+00
rms(prec ) = 0.23806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
17.4873 2.6296 2.6296 2.1196 1.6530 1.6530 1.1616 1.1616 0.8190 0.8190
0.6419 0.6419 0.5480 0.5480 0.5277 0.1067 0.3368 0.3368 0.2950 0.2950
0.2737 0.2578 0.2459 0.2060 0.2060 0.1788 0.1735 0.1385 0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51825301
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405263.55162397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02445446
PAW double counting = 61190.85477556 -59569.06593665
entropy T*S EENTRO = 0.00314333
eigenvalues EBANDS = -2454.18300303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24185426 eV
energy without entropy = -415.24499759 energy(sigma->0) = -415.24290204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10330
total energy-change (2. order) : 0.2338189E-01 (-0.3231307E-03)
number of electron 674.0000010 magnetization 3.5176182
augmentation part 200.1374048 magnetization 3.0306658
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.093303 electrons x Angstroem
Tr[quadrupol] -14316.139928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction 1.326234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22401E+00 rms(broyden)= 0.22401E+00
rms(prec ) = 0.22829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
17.1033 2.6985 2.6985 2.0606 1.6830 1.6830 1.1546 1.1546 0.7950 0.7950
0.6513 0.6513 0.5193 0.5193 0.5444 0.5444 0.5144 0.1067 0.3359 0.3359
0.2969 0.2969 0.2773 0.2535 0.2464 0.2060 0.2060 0.1735 0.1789 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97831670
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405260.91403801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03935578
PAW double counting = 61192.28841511 -59570.50306938
entropy T*S EENTRO = 0.00262825
eigenvalues EBANDS = -2456.26816384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21847237 eV
energy without entropy = -415.22110062 energy(sigma->0) = -415.21934845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10322
total energy-change (2. order) :-0.5540783E-01 (-0.2260367E-03)
number of electron 674.0000010 magnetization 1.9365212
augmentation part 200.1389161 magnetization 1.3850236
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.091914 electrons x Angstroem
Tr[quadrupol] -14316.056256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction 1.032255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20363E+00 rms(broyden)= 0.20363E+00
rms(prec ) = 0.20917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
20.0151 2.5793 2.5793 1.9175 1.9175 1.7098 1.3912 1.3912 0.9198 0.9198
0.6952 0.6952 0.6384 0.6384 0.6024 0.5610 0.5610 0.1067 0.3491 0.3491
0.3007 0.3007 0.3037 0.2628 0.2502 0.2457 0.2060 0.2060 0.1789 0.1735
0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68434529
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405259.03577619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98594861
PAW double counting = 61207.33291602 -59585.62740572
entropy T*S EENTRO = 0.00268466
eigenvalues EBANDS = -2457.77467590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27388020 eV
energy without entropy = -415.27656486 energy(sigma->0) = -415.27477508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14629
total energy-change (2. order) :-0.4065487E+00 (-0.3180341E-02)
number of electron 674.0000010 magnetization 0.3435680
augmentation part 200.1901125 magnetization 0.2702421
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.115853 electrons x Angstroem
Tr[quadrupol] -14315.028522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction 0.609777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15628E+00 rms(broyden)= 0.15627E+00
rms(prec ) = 0.16411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
22.2455 2.3692 2.3692 2.1579 2.1579 1.5440 1.5440 1.5407 0.9521 0.9521
0.7371 0.7371 0.6401 0.6401 0.6292 0.5209 0.5209 0.5277 0.1067 0.3430
0.3400 0.2991 0.2991 0.2890 0.2553 0.2512 0.2448 0.2060 0.2060 0.1789
0.1735 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26172202
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405224.31540532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37436708
PAW double counting = 61270.50234973 -59649.48443207
entropy T*S EENTRO = 0.00133889
eigenvalues EBANDS = -2491.17845227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68042891 eV
energy without entropy = -415.68176780 energy(sigma->0) = -415.68087521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13730
total energy-change (2. order) :-0.1474980E+00 (-0.1797909E-02)
number of electron 674.0000010 magnetization -0.0071090
augmentation part 200.2287395 magnetization 0.2903869
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.134762 electrons x Angstroem
Tr[quadrupol] -14314.345192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000531 eV
added-field ion interaction 0.307220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14857E+00 rms(broyden)= 0.14857E+00
rms(prec ) = 0.15249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
22.8204 2.3542 2.3542 2.2781 2.2781 1.6148 1.4706 1.4706 1.0176 1.0176
0.8162 0.8162 0.6402 0.6402 0.6654 0.6280 0.4985 0.4985 0.1067 0.3642
0.3379 0.3157 0.2992 0.2992 0.2854 0.2549 0.2476 0.2429 0.2060 0.2060
0.1789 0.1735 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95902692
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405200.64521294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08157813
PAW double counting = 61285.59659751 -59664.81399482
entropy T*S EENTRO = 0.00198038
eigenvalues EBANDS = -2514.16598515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82792696 eV
energy without entropy = -415.82990734 energy(sigma->0) = -415.82858709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12384
total energy-change (2. order) :-0.1525622E+00 (-0.9150140E-03)
number of electron 674.0000010 magnetization 0.4803416
augmentation part 200.2311674 magnetization 0.8328747
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.163301 electrons x Angstroem
Tr[quadrupol] -14314.240481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000780 eV
added-field ion interaction 6.219040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12198E+00 rms(broyden)= 0.12198E+00
rms(prec ) = 0.12467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
22.6549 2.4172 2.4172 2.4226 2.4226 1.6279 1.3423 1.3423 1.0938 1.0938
0.8453 0.8453 0.7836 0.6294 0.6294 0.5988 0.5114 0.5114 0.4585 0.1067
0.3454 0.3454 0.3002 0.3002 0.3016 0.2702 0.2060 0.2060 0.2519 0.2479
0.2388 0.1789 0.1735 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.87059797
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405187.68847516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89175911
PAW double counting = 61287.14895874 -59666.25253000
entropy T*S EENTRO = 0.00297752
eigenvalues EBANDS = -2533.11186035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98048915 eV
energy without entropy = -415.98346667 energy(sigma->0) = -415.98148165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12712
total energy-change (2. order) :-0.1164279E+00 (-0.1322556E-02)
number of electron 674.0000010 magnetization 0.8542787
augmentation part 200.2297369 magnetization 1.1180734
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.178252 electrons x Angstroem
Tr[quadrupol] -14314.008235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000930 eV
added-field ion interaction 9.979487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91572E-01 rms(broyden)= 0.91570E-01
rms(prec ) = 0.96707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
22.6625 2.4593 2.4593 2.5338 2.5338 1.6556 1.2989 1.2989 1.1601 0.9274
0.9274 0.9124 0.9124 0.6323 0.6323 0.6095 0.6095 0.5324 0.5324 0.1067
0.3607 0.3590 0.3150 0.2997 0.2997 0.2852 0.2525 0.2495 0.2440 0.2060
0.2060 0.1964 0.1789 0.1735 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.63089552
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405176.16469394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75711061
PAW double counting = 61299.14909894 -59678.15492397
entropy T*S EENTRO = 0.00076942
eigenvalues EBANDS = -2548.47325667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09691706 eV
energy without entropy = -416.09768648 energy(sigma->0) = -416.09717354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12775
total energy-change (2. order) :-0.3284077E-01 (-0.1349295E-02)
number of electron 674.0000010 magnetization 0.5429536
augmentation part 200.2287192 magnetization 0.7199898
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.175628 electrons x Angstroem
Tr[quadrupol] -14313.654721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000902 eV
added-field ion interaction 10.880612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82872E-01 rms(broyden)= 0.82870E-01
rms(prec ) = 0.85424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
23.0452 2.4571 2.4571 2.4979 2.4979 1.9617 1.3564 1.2571 1.2571 1.0055
1.0055 0.8193 0.8193 0.6515 0.6515 0.6236 0.6236 0.5293 0.5293 0.4429
0.1067 0.3531 0.3256 0.3123 0.2987 0.2987 0.2060 0.2060 0.2702 0.2552
0.2475 0.2428 0.1789 0.1697 0.1735 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.53204771
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405164.95995793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71094086
PAW double counting = 61303.40893556 -59682.26666528
entropy T*S EENTRO = -0.00060081
eigenvalues EBANDS = -2560.71254097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12975783 eV
energy without entropy = -416.12915702 energy(sigma->0) = -416.12955756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11758
total energy-change (2. order) :-0.1117602E+00 (-0.7233812E-03)
number of electron 674.0000010 magnetization 0.3974683
augmentation part 200.2258449 magnetization 0.6030070
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.170859 electrons x Angstroem
Tr[quadrupol] -14313.400137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000854 eV
added-field ion interaction 10.585149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60536E-01 rms(broyden)= 0.60536E-01
rms(prec ) = 0.61436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
23.3641 2.4606 2.4606 2.5908 2.4808 2.4808 1.3968 1.2811 1.2811 1.0794
1.0794 0.8055 0.8055 0.7196 0.7196 0.6275 0.6275 0.6141 0.5372 0.5372
0.1067 0.3876 0.3483 0.3267 0.2992 0.2992 0.2913 0.2594 0.2542 0.2447
0.2447 0.2060 0.2060 0.1789 0.1735 0.1692 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.23663273
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405157.59152862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59716158
PAW double counting = 61290.40364085 -59669.04481046
entropy T*S EENTRO = -0.00032459
eigenvalues EBANDS = -2568.00037253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24151801 eV
energy without entropy = -416.24119342 energy(sigma->0) = -416.24140981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12024
total energy-change (2. order) :-0.1427651E+00 (-0.8443088E-03)
number of electron 674.0000010 magnetization 0.3317004
augmentation part 200.2180148 magnetization 0.5064912
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.167611 electrons x Angstroem
Tr[quadrupol] -14313.215648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000822 eV
added-field ion interaction 10.383913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62425E-01 rms(broyden)= 0.62423E-01
rms(prec ) = 0.70193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
23.4106 3.2513 2.4681 2.4681 2.4443 2.4443 1.5081 1.3371 1.3371 1.0948
1.0948 0.8391 0.8391 0.7303 0.7303 0.6448 0.6448 0.6434 0.5346 0.5346
0.4520 0.1067 0.3591 0.3293 0.3293 0.2986 0.2986 0.2859 0.2060 0.2060
0.2557 0.2497 0.2438 0.2438 0.1789 0.1735 0.1691 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.03542836
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405152.50742030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47729064
PAW double counting = 61274.91873626 -59653.31014535
entropy T*S EENTRO = -0.00015979
eigenvalues EBANDS = -2573.15609595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38428311 eV
energy without entropy = -416.38412332 energy(sigma->0) = -416.38422984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12334
total energy-change (2. order) :-0.4917377E-01 (-0.1072837E-02)
number of electron 674.0000010 magnetization 0.4793490
augmentation part 200.2091807 magnetization 0.5963714
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.157440 electrons x Angstroem
Tr[quadrupol] -14312.884985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000725 eV
added-field ion interaction 9.284050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59521E-01 rms(broyden)= 0.59520E-01
rms(prec ) = 0.67987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
23.2696 4.3404 2.4626 2.4626 2.1731 2.1731 2.0002 1.2831 1.2831 1.1205
1.1205 0.8850 0.8850 0.7549 0.7549 0.6607 0.6607 0.6728 0.6010 0.5338
0.5338 0.1067 0.3950 0.3444 0.3345 0.2990 0.2990 0.3096 0.2807 0.2060
0.2060 0.2544 0.2503 0.2424 0.2424 0.1789 0.1735 0.1691 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.93566230
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405144.13501530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42464945
PAW double counting = 61271.42591847 -59649.69362716
entropy T*S EENTRO = -0.00005545
eigenvalues EBANDS = -2580.54907221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43345688 eV
energy without entropy = -416.43340143 energy(sigma->0) = -416.43343840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12173
total energy-change (2. order) :-0.5604082E-01 (-0.9554717E-03)
number of electron 674.0000010 magnetization 0.4244090
augmentation part 200.2135610 magnetization 0.4645116
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.145111 electrons x Angstroem
Tr[quadrupol] -14312.512804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000616 eV
added-field ion interaction 8.124086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35347E-01 rms(broyden)= 0.35346E-01
rms(prec ) = 0.36772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
23.2550 5.2668 2.4546 2.4546 2.3771 2.3771 2.1419 1.2705 1.2705 1.0506
1.0506 0.9685 0.9685 0.8018 0.8018 0.7510 0.6346 0.6346 0.6135 0.5315
0.5315 0.4376 0.1067 0.3552 0.3552 0.3303 0.2991 0.2991 0.2989 0.2759
0.2060 0.2060 0.2547 0.2484 0.2426 0.2416 0.1789 0.1735 0.1691 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.77580768
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405134.04137619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32475292
PAW double counting = 61285.22775460 -59663.65055395
entropy T*S EENTRO = -0.00072311
eigenvalues EBANDS = -2589.28324269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48949770 eV
energy without entropy = -416.48877459 energy(sigma->0) = -416.48925666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12246
total energy-change (2. order) :-0.7232414E-01 (-0.8934653E-03)
number of electron 674.0000010 magnetization 0.2598019
augmentation part 200.2225089 magnetization 0.2591443
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.129457 electrons x Angstroem
Tr[quadrupol] -14312.150768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000490 eV
added-field ion interaction 6.475185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24807E-01 rms(broyden)= 0.24805E-01
rms(prec ) = 0.26641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
23.3484 6.0251 2.4558 2.4558 2.4953 2.4953 2.1473 1.2780 1.2780 1.0475
1.0475 1.0005 1.0005 0.8769 0.8024 0.8024 0.6224 0.6224 0.5318 0.5318
0.5646 0.4990 0.4990 0.1067 0.3674 0.3322 0.3322 0.2990 0.2990 0.2919
0.2060 0.2060 0.2707 0.2539 0.2487 0.2422 0.2407 0.1789 0.1735 0.1691
0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.12703238
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405124.18774533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21309201
PAW double counting = 61291.77490778 -59670.33910676
entropy T*S EENTRO = -0.00067839
eigenvalues EBANDS = -2597.30740655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56182183 eV
energy without entropy = -416.56114344 energy(sigma->0) = -416.56159570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.4442610E-01 (-0.3093287E-03)
number of electron 674.0000010 magnetization 0.0807628
augmentation part 200.2244221 magnetization 0.0771249
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.119355 electrons x Angstroem
Tr[quadrupol] -14311.995940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction 5.613754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16250E-01 rms(broyden)= 0.16250E-01
rms(prec ) = 0.17328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
23.4584 8.0257 2.4615 2.4615 2.3695 2.3695 2.1412 1.2937 1.2937 1.3146
1.3146 1.0438 1.0438 0.8209 0.8209 0.8064 0.6390 0.6390 0.6361 0.6361
0.5335 0.5335 0.5628 0.1067 0.3838 0.3439 0.3352 0.2991 0.2991 0.3085
0.2878 0.2060 0.2060 0.2604 0.2551 0.2477 0.2422 0.2407 0.1789 0.1735
0.1691 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.26567468
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405120.37069368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16707370
PAW double counting = 61288.27792081 -59666.83702269
entropy T*S EENTRO = -0.00047202
eigenvalues EBANDS = -2600.26681177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60624794 eV
energy without entropy = -416.60577592 energy(sigma->0) = -416.60609060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11285
total energy-change (2. order) :-0.8074758E-01 (-0.2094967E-03)
number of electron 674.0000010 magnetization 0.0643215
augmentation part 200.2219386 magnetization 0.0749066
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.108135 electrons x Angstroem
Tr[quadrupol] -14311.861368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction 4.763407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15891E-01 rms(broyden)= 0.15890E-01
rms(prec ) = 0.16958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
23.4010 9.4088 2.4618 2.4618 2.2785 2.2785 2.1202 1.9393 1.2960 1.2960
1.1804 1.0540 1.0540 0.8287 0.8287 0.7316 0.7316 0.6333 0.6333 0.6687
0.6036 0.5336 0.5336 0.4152 0.1067 0.3541 0.3341 0.3341 0.2990 0.2990
0.3013 0.2780 0.2060 0.2060 0.2577 0.2515 0.2472 0.2441 0.2381 0.1789
0.1735 0.1691 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.41540286
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405117.60681666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09364205
PAW double counting = 61286.68331639 -59665.21550849
entropy T*S EENTRO = -0.00050663
eigenvalues EBANDS = -2602.21460807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68699552 eV
energy without entropy = -416.68648889 energy(sigma->0) = -416.68682664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10731
total energy-change (2. order) :-0.6788011E-01 (-0.6041103E-04)
number of electron 674.0000010 magnetization 0.0096560
augmentation part 200.2211099 magnetization 0.0181048
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.100680 electrons x Angstroem
Tr[quadrupol] -14311.790565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction 4.134612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81398E-02 rms(broyden)= 0.81394E-02
rms(prec ) = 0.89828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
23.4850 10.7969 2.4616 2.4616 2.4075 2.4075 2.1507 2.1507 1.2870 1.2870
1.1215 1.0498 1.0498 0.9506 0.9506 0.8119 0.8119 0.6369 0.6369 0.6138
0.6138 0.5326 0.5326 0.5589 0.1067 0.3887 0.3519 0.3270 0.3270 0.2990
0.2990 0.2939 0.2748 0.2060 0.2060 0.2541 0.2509 0.2464 0.2414 0.2392
0.1789 0.1735 0.1691 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78665299
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405116.32279628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02843546
PAW double counting = 61288.85545498 -59667.40483114
entropy T*S EENTRO = -0.00059532
eigenvalues EBANDS = -2602.85527934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75487563 eV
energy without entropy = -416.75428031 energy(sigma->0) = -416.75467719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10765
total energy-change (2. order) :-0.3822026E-01 (-0.3240874E-04)
number of electron 674.0000010 magnetization -0.0391757
augmentation part 200.2220867 magnetization -0.0260691
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.093917 electrons x Angstroem
Tr[quadrupol] -14311.764333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000258 eV
added-field ion interaction 3.576678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65751E-02 rms(broyden)= 0.65748E-02
rms(prec ) = 0.70415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
23.3280 10.9339 2.3182 2.3182 2.4967 2.4967 2.1722 1.4347 1.2147 1.2147
0.8280 0.8280 0.7620 0.6820 0.6820 0.5422 0.5422 0.6310 0.6310 0.5507
0.4360 0.3706 0.3706 0.1418 0.3500 0.3226 0.3077 0.2953 0.1686 0.1693
0.1789 0.1735 0.2050 0.2050 0.2725 0.2534 0.2499 0.2390 0.2420 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.22875815
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405116.10311725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98943520
PAW double counting = 61289.67844718 -59668.27087752
entropy T*S EENTRO = -0.00063516
eigenvalues EBANDS = -2602.47318951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79309589 eV
energy without entropy = -416.79246073 energy(sigma->0) = -416.79288417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10075
total energy-change (2. order) :-0.4701786E-02 (-0.1047878E-04)
number of electron 674.0000010 magnetization -0.0533674
augmentation part 200.2215828 magnetization -0.0357852
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.087167 electrons x Angstroem
Tr[quadrupol] -14311.780028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction 3.059526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43178E-02 rms(broyden)= 0.43174E-02
rms(prec ) = 0.46428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
23.3492 11.4798 2.3159 2.3159 2.6128 2.6128 2.1401 1.3621 1.2148 1.2148
1.1830 0.8371 0.8371 0.6858 0.6858 0.5464 0.5464 0.6340 0.6340 0.5586
0.5342 0.3941 0.3661 0.3661 0.3508 0.1527 0.3116 0.3116 0.1687 0.1693
0.1788 0.1735 0.2934 0.2049 0.2049 0.2726 0.2531 0.2397 0.2397 0.2494
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.71164107
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405117.29595413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99350134
PAW double counting = 61287.15123561 -59665.72923942
entropy T*S EENTRO = -0.00056870
eigenvalues EBANDS = -2600.78649647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79779768 eV
energy without entropy = -416.79722898 energy(sigma->0) = -416.79760811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8350
total energy-change (2. order) :-0.3111420E-02 (-0.4803355E-05)
number of electron 674.0000010 magnetization -0.0319507
augmentation part 200.2210334 magnetization -0.0146602
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.081516 electrons x Angstroem
Tr[quadrupol] -14311.788471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction 2.617980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52931E-02 rms(broyden)= 0.52929E-02
rms(prec ) = 0.65301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
23.2468 11.8370 2.3260 2.3260 2.6485 2.6485 2.1392 1.6135 1.2200 1.2200
1.0999 0.8378 0.8378 0.6899 0.6899 0.5300 0.5300 0.6567 0.6567 0.6108
0.6108 0.4645 0.3944 0.3583 0.3541 0.1462 0.3323 0.3118 0.3034 0.1687
0.1694 0.1788 0.1735 0.2048 0.2048 0.2894 0.2713 0.2531 0.2397 0.2397
0.2493 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.27012287
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405118.23528966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99467284
PAW double counting = 61287.04847792 -59665.63218429
entropy T*S EENTRO = -0.00060135
eigenvalues EBANDS = -2599.40419045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80090910 eV
energy without entropy = -416.80030775 energy(sigma->0) = -416.80070865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7250
total energy-change (2. order) :-0.9604901E-03 (-0.2008566E-05)
number of electron 674.0000010 magnetization -0.0081708
augmentation part 200.2209198 magnetization 0.0030362
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.079302 electrons x Angstroem
Tr[quadrupol] -14311.801498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction 2.546885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33491E-02 rms(broyden)= 0.33490E-02
rms(prec ) = 0.41142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
23.1912 11.9692 2.3207 2.3207 2.6622 2.6622 2.1992 1.7480 1.2053 1.2053
0.9848 0.9848 0.8381 0.8381 0.6984 0.6984 0.5301 0.5301 0.6292 0.6292
0.6127 0.5046 0.4415 0.3972 0.3636 0.3530 0.1426 0.3234 0.1686 0.1693
0.1736 0.1788 0.2050 0.2050 0.3083 0.3004 0.2866 0.2683 0.2531 0.2398
0.2398 0.2493 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.19903884
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405118.80447602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99615250
PAW double counting = 61287.23905080 -59665.82663298
entropy T*S EENTRO = -0.00060589
eigenvalues EBANDS = -2598.76247986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80186959 eV
energy without entropy = -416.80126370 energy(sigma->0) = -416.80166763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6695
total energy-change (2. order) :-0.6295386E-03 (-0.1172152E-05)
number of electron 674.0000010 magnetization -0.0002007
augmentation part 200.2207645 magnetization 0.0047369
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.076637 electrons x Angstroem
Tr[quadrupol] -14311.804732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction 2.232637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22685E-02 rms(broyden)= 0.22683E-02
rms(prec ) = 0.28214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
23.1868 12.0281 2.3174 2.3174 2.5760 2.5760 2.5433 1.8450 1.2004 1.2004
1.2797 1.0209 0.8369 0.8369 0.6980 0.6980 0.5311 0.5311 0.6364 0.6364
0.6024 0.6024 0.4778 0.3941 0.1423 0.3644 0.3553 0.3458 0.1686 0.1693
0.1737 0.1788 0.3110 0.3110 0.2049 0.2049 0.2976 0.2822 0.2683 0.2532
0.2397 0.2397 0.2492 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88480241
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405119.42341882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99830898
PAW double counting = 61287.22778185 -59665.81737919
entropy T*S EENTRO = -0.00060615
eigenvalues EBANDS = -2597.83007123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80249913 eV
energy without entropy = -416.80189298 energy(sigma->0) = -416.80229708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6691
total energy-change (2. order) :-0.7439270E-03 (-0.1011968E-05)
number of electron 674.0000010 magnetization -0.0028258
augmentation part 200.2206211 magnetization -0.0005976
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.073802 electrons x Angstroem
Tr[quadrupol] -14311.809642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction 1.929823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17042E-02 rms(broyden)= 0.17039E-02
rms(prec ) = 0.21118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
17.4638 12.0974 2.0212 2.0212 2.8605 2.5894 2.1118 1.9655 1.2041 0.8072
0.8072 0.9257 0.9257 0.6604 0.6604 0.6214 0.6214 0.5378 0.5378 0.5211
0.4235 0.4028 0.3713 0.1638 0.1691 0.1691 0.1755 0.1755 0.3419 0.2061
0.3250 0.3074 0.2940 0.2752 0.2752 0.2663 0.2361 0.2517 0.2407 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58200163
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405120.13477886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00068089
PAW double counting = 61286.94423578 -59665.53444410
entropy T*S EENTRO = -0.00061242
eigenvalues EBANDS = -2596.81840900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80324305 eV
energy without entropy = -416.80263063 energy(sigma->0) = -416.80303891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6678
total energy-change (2. order) :-0.4389192E-03 (-0.8521862E-06)
number of electron 674.0000010 magnetization -0.0184806
augmentation part 200.2204313 magnetization -0.0155253
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.071870 electrons x Angstroem
Tr[quadrupol] -14311.810217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 1.664880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13569E-02 rms(broyden)= 0.13565E-02
rms(prec ) = 0.15961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
17.9358 12.1154 3.1577 1.9803 1.9803 2.6239 2.0554 2.0554 1.3488 0.8010
0.8010 0.9121 0.9121 0.8633 0.6298 0.6298 0.6494 0.5330 0.5330 0.5878
0.4518 0.3787 0.3787 0.3727 0.1598 0.1690 0.1690 0.1769 0.1746 0.3405
0.2074 0.3184 0.3050 0.2891 0.2779 0.2688 0.2361 0.2591 0.2518 0.2406
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31706622
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405120.67805545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00253503
PAW double counting = 61286.47968833 -59665.06654356
entropy T*S EENTRO = -0.00061426
eigenvalues EBANDS = -2596.01584131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80368197 eV
energy without entropy = -416.80306771 energy(sigma->0) = -416.80347722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6461
total energy-change (2. order) :-0.5648487E-03 (-0.5921669E-06)
number of electron 674.0000010 magnetization -0.0152064
augmentation part 200.2203577 magnetization -0.0093392
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.070705 electrons x Angstroem
Tr[quadrupol] -14311.793757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction 1.215971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13225E-02 rms(broyden)= 0.13221E-02
rms(prec ) = 0.14270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
17.9309 12.1183 3.4620 2.0141 2.0141 2.6348 2.0726 2.0726 1.5303 0.7960
0.7960 0.9311 0.9221 0.9221 0.5987 0.5987 0.6377 0.6377 0.5603 0.5603
0.5125 0.4026 0.4026 0.3655 0.3525 0.1638 0.1691 0.1691 0.1752 0.1752
0.3281 0.2036 0.3118 0.3010 0.2862 0.2705 0.2665 0.2359 0.2404 0.2513
0.2531 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86816262
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405120.95576816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00315660
PAW double counting = 61286.14802937 -59664.73539285
entropy T*S EENTRO = -0.00059457
eigenvalues EBANDS = -2595.28992286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80424682 eV
energy without entropy = -416.80365225 energy(sigma->0) = -416.80404863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5332
total energy-change (2. order) :-0.2952224E-03 (-0.3143205E-06)
number of electron 674.0000010 magnetization -0.0137908
augmentation part 200.2203274 magnetization -0.0085950
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.070083 electrons x Angstroem
Tr[quadrupol] -14311.755858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction 0.368872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89836E-03 rms(broyden)= 0.89782E-03
rms(prec ) = 0.93573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
17.9253 12.1103 3.8636 2.0201 2.0201 2.6140 2.1525 2.1525 1.5606 1.1639
0.8269 0.8269 0.9316 0.9316 0.6829 0.6829 0.6202 0.6202 0.5464 0.5464
0.5665 0.4934 0.3778 0.3778 0.3743 0.1612 0.1690 0.1690 0.1754 0.1754
0.3382 0.3261 0.2039 0.3046 0.2971 0.2832 0.2701 0.2353 0.2659 0.2411
0.2515 0.2515 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02106584
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.21492730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00389590
PAW double counting = 61286.06604343 -59664.65420562
entropy T*S EENTRO = -0.00059394
eigenvalues EBANDS = -2594.18390339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80454204 eV
energy without entropy = -416.80394811 energy(sigma->0) = -416.80434407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5436
total energy-change (2. order) :-0.1972054E-03 (-0.2708306E-06)
number of electron 674.0000010 magnetization -0.0085266
augmentation part 200.2201769 magnetization -0.0040050
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.067424 electrons x Angstroem
Tr[quadrupol] -14311.890486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction 2.970083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20358E-02 rms(broyden)= 0.20355E-02
rms(prec ) = 0.28919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
18.4198 12.1143 4.2616 2.0556 2.0556 2.6489 2.3535 1.9098 1.9098 1.1022
0.8439 0.8439 0.9088 0.9088 0.7961 0.6330 0.6330 0.6346 0.6346 0.5822
0.4966 0.4966 0.0626 0.3984 0.3984 0.3790 0.3753 0.1782 0.1735 0.1683
0.1696 0.2051 0.3397 0.3258 0.3055 0.2965 0.2823 0.2722 0.2661 0.2353
0.2403 0.2455 0.2510 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.62228790
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.42708141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00455972
PAW double counting = 61285.93059603 -59664.51873281
entropy T*S EENTRO = -0.00060193
eigenvalues EBANDS = -2596.57384978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80473925 eV
energy without entropy = -416.80413732 energy(sigma->0) = -416.80453861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4729
total energy-change (2. order) :-0.1600636E-03 (-0.1590504E-06)
number of electron 674.0000010 magnetization -0.0016561
augmentation part 200.2201419 magnetization 0.0014302
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.065695 electrons x Angstroem
Tr[quadrupol] -14311.951802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 4.069953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20404E-02 rms(broyden)= 0.20401E-02
rms(prec ) = 0.30029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
11.4348 7.2639 4.2055 2.0117 2.0117 2.3729 2.3729 1.5443 1.5443 0.9104
0.9104 0.9832 0.9832 0.9295 0.6746 0.6746 0.5723 0.5723 0.0337 0.5910
0.5288 0.5288 0.4013 0.3823 0.3712 0.1792 0.1734 0.1683 0.1696 0.3289
0.3261 0.3028 0.2966 0.2783 0.2386 0.2386 0.2451 0.2504 0.2504 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.72216492
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.55977758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00497580
PAW double counting = 61285.93029350 -59664.51885093
entropy T*S EENTRO = -0.00060260
eigenvalues EBANDS = -2597.54118545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80489931 eV
energy without entropy = -416.80429671 energy(sigma->0) = -416.80469845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) : 0.3953210E-04 (-0.7250177E-07)
number of electron 674.0000010 magnetization -0.0059928
augmentation part 200.2200342 magnetization -0.0045994
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.065150 electrons x Angstroem
Tr[quadrupol] -14311.974545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction 4.424955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18549E-02 rms(broyden)= 0.18546E-02
rms(prec ) = 0.27444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
11.5226 7.1002 4.2203 2.0656 2.0656 2.3410 2.3410 1.6277 1.6277 0.9172
0.9172 1.0493 0.9586 0.9586 0.0446 0.5668 0.5668 0.6228 0.6228 0.6311
0.6311 0.5667 0.4189 0.3813 0.3756 0.1791 0.1734 0.1683 0.1695 0.3350
0.3288 0.3026 0.2984 0.2806 0.2806 0.2610 0.2344 0.2495 0.2495 0.2400
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.07716812
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.68206322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00554681
PAW double counting = 61285.87838975 -59664.46633404
entropy T*S EENTRO = -0.00060218
eigenvalues EBANDS = -2597.77504803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80485978 eV
energy without entropy = -416.80425760 energy(sigma->0) = -416.80465905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.1032506E-03 (-0.6467001E-07)
number of electron 674.0000010 magnetization -0.0088271
augmentation part 200.2200794 magnetization -0.0066915
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.065551 electrons x Angstroem
Tr[quadrupol] -14311.985911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 4.647798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56935E-03 rms(broyden)= 0.56838E-03
rms(prec ) = 0.73144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
11.7748 6.7524 4.4618 2.1260 2.1260 2.3882 2.3882 1.7378 1.7378 0.9333
0.9333 1.0986 0.9212 0.9212 0.5898 0.5898 0.7052 0.6714 0.6714 0.0346
0.5985 0.5494 0.4995 0.3862 0.3777 0.3722 0.1770 0.1732 0.1696 0.1683
0.2021 0.3286 0.3286 0.3092 0.3010 0.2832 0.2709 0.2524 0.2524 0.2483
0.2417 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.30001051
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.70398403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00547287
PAW double counting = 61285.78649002 -59664.37441529
entropy T*S EENTRO = -0.00059782
eigenvalues EBANDS = -2597.97602232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80496303 eV
energy without entropy = -416.80436521 energy(sigma->0) = -416.80476376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5367
total energy-change (2. order) :-0.1375609E-03 (-0.1713979E-06)
number of electron 674.0000010 magnetization -0.0060834
augmentation part 200.2201434 magnetization -0.0034635
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.065983 electrons x Angstroem
Tr[quadrupol] -14311.986557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction 4.678439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99210E-03 rms(broyden)= 0.99154E-03
rms(prec ) = 0.13397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
11.7582 6.9081 4.6597 2.0383 2.0383 2.5547 2.3524 1.8158 1.8158 0.9249
0.9249 1.1375 0.9010 0.9010 0.8902 0.5873 0.5873 0.6532 0.6532 0.6004
0.0326 0.5305 0.5305 0.4171 0.3892 0.3699 0.3494 0.1843 0.1782 0.1736
0.1695 0.1682 0.3292 0.3124 0.2995 0.2777 0.2777 0.2724 0.2366 0.2408
0.2505 0.2505 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.33064925
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.74463129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00549147
PAW double counting = 61285.73823792 -59664.32646804
entropy T*S EENTRO = -0.00059004
eigenvalues EBANDS = -2597.96587288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80510059 eV
energy without entropy = -416.80451055 energy(sigma->0) = -416.80490391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2956
total energy-change (2. order) :-0.5757283E-04 (-0.2551980E-07)
number of electron 674.0000010 magnetization -0.0049954
augmentation part 200.2201191 magnetization -0.0030573
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.066222 electrons x Angstroem
Tr[quadrupol] -14311.975937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction 4.497811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11095E-02 rms(broyden)= 0.11090E-02
rms(prec ) = 0.15799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
11.7608 7.0592 4.7937 2.0578 2.0578 2.5828 2.3562 1.9534 1.8295 1.2202
0.8935 0.8935 1.0179 0.9114 0.9114 0.7052 0.5777 0.5777 0.6291 0.6291
0.0315 0.6045 0.5506 0.4879 0.3940 0.3684 0.3684 0.1808 0.1749 0.1679
0.1719 0.1698 0.3246 0.3246 0.2848 0.2848 0.2983 0.2891 0.2713 0.2370
0.2418 0.2530 0.2530 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.15002029
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.78174255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00563112
PAW double counting = 61285.77117263 -59664.35958635
entropy T*S EENTRO = -0.00058959
eigenvalues EBANDS = -2597.74814673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80515817 eV
energy without entropy = -416.80456858 energy(sigma->0) = -416.80496164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2410
total energy-change (2. order) :-0.2143774E-04 (-0.7570108E-08)
number of electron 674.0000010 magnetization -0.0045947
augmentation part 200.2200962 magnetization -0.0029797
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.066230 electrons x Angstroem
Tr[quadrupol] -14311.964793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction 4.300721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74780E-03 rms(broyden)= 0.74717E-03
rms(prec ) = 0.10482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
11.8323 3.3013 3.3013 2.2971 2.2971 1.9577 1.9577 1.3278 0.7525 0.7525
1.0481 1.0481 1.0591 0.8667 0.6765 0.6765 0.7177 0.0192 0.6391 0.5490
0.5490 0.4472 0.4472 0.3916 0.1761 0.1748 0.1682 0.1692 0.3617 0.3400
0.3256 0.3130 0.2896 0.2896 0.2334 0.2391 0.2638 0.2483 0.2563 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.95293064
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.80349795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00571210
PAW double counting = 61285.79561675 -59664.38412392
entropy T*S EENTRO = -0.00059106
eigenvalues EBANDS = -2597.52930919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80517960 eV
energy without entropy = -416.80458855 energy(sigma->0) = -416.80498258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.4913750E-04 (-0.2130795E-07)
number of electron 674.0000010 magnetization -0.0051490
augmentation part 200.2200731 magnetization -0.0036541
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.066352 electrons x Angstroem
Tr[quadrupol] -14311.952648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 4.110675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43706E-03 rms(broyden)= 0.43599E-03
rms(prec ) = 0.56831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
11.9216 3.3461 3.2226 3.2226 2.5795 1.8885 1.8885 1.4723 0.7698 0.7698
1.1612 0.9636 0.9636 0.9070 0.7130 0.7130 0.7603 0.6870 0.0151 0.6045
0.5704 0.4593 0.4593 0.4039 0.3870 0.1767 0.1750 0.1684 0.1689 0.3421
0.3421 0.3363 0.2162 0.3115 0.2893 0.2893 0.2633 0.2394 0.2561 0.2480
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.76288374
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.81950674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00573871
PAW double counting = 61285.83507874 -59664.42382673
entropy T*S EENTRO = -0.00059429
eigenvalues EBANDS = -2597.32308518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80522874 eV
energy without entropy = -416.80463445 energy(sigma->0) = -416.80503064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3289
total energy-change (2. order) :-0.6297107E-04 (-0.4780762E-07)
number of electron 674.0000010 magnetization -0.0041998
augmentation part 200.2200700 magnetization -0.0026661
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.066602 electrons x Angstroem
Tr[quadrupol] -14311.940440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction 3.927434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46884E-03 rms(broyden)= 0.46785E-03
rms(prec ) = 0.60685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
12.0066 3.3974 3.3974 3.4674 2.0606 1.8308 1.8308 1.7882 1.2290 1.2290
0.7917 0.7917 1.0235 1.0235 0.8075 0.7014 0.7014 0.6915 0.0151 0.6141
0.5708 0.4717 0.4374 0.4374 0.3881 0.1766 0.1750 0.1686 0.1686 0.2025
0.3639 0.3380 0.3240 0.3240 0.3135 0.2891 0.2891 0.2641 0.2393 0.2565
0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.57964216
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.83750754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00573431
PAW double counting = 61285.84550882 -59664.43444080
entropy T*S EENTRO = -0.00059283
eigenvalues EBANDS = -2597.12171885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80529171 eV
energy without entropy = -416.80469888 energy(sigma->0) = -416.80509410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3083
total energy-change (2. order) :-0.2816528E-04 (-0.3045194E-07)
number of electron 674.0000010 magnetization -0.0036982
augmentation part 200.2200593 magnetization -0.0024692
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.066862 electrons x Angstroem
Tr[quadrupol] -14311.927902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 3.743294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27818E-03 rms(broyden)= 0.27650E-03
rms(prec ) = 0.33427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1068
12.0348 3.8134 3.8134 3.4810 2.0487 1.8957 1.6880 1.6880 1.3378 1.3378
0.7936 0.7936 1.0063 1.0063 0.8353 0.6995 0.6995 0.6996 0.6996 0.0184
0.5822 0.5822 0.4566 0.4566 0.3922 0.3922 0.1749 0.1738 0.1690 0.1684
0.1957 0.3642 0.3407 0.3305 0.3107 0.2382 0.2468 0.2468 0.2639 0.2565
0.2814 0.2875 0.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.39550097
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.82640630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00565832
PAW double counting = 61285.86934586 -59664.45827520
entropy T*S EENTRO = -0.00059488
eigenvalues EBANDS = -2596.94863168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80531988 eV
energy without entropy = -416.80472500 energy(sigma->0) = -416.80512158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2726
total energy-change (2. order) :-0.2209120E-04 (-0.2049083E-07)
number of electron 674.0000010 magnetization -0.0030587
augmentation part 200.2200661 magnetization -0.0020124
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.067118 electrons x Angstroem
Tr[quadrupol] -14311.906097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 3.357085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30178E-03 rms(broyden)= 0.30024E-03
rms(prec ) = 0.39353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
12.0481 4.4548 3.6509 3.6509 2.0406 2.0406 1.6654 1.6654 1.4438 1.4438
0.8003 0.8003 1.0415 1.0415 0.9286 0.8241 0.6819 0.6819 0.7017 0.6540
0.0151 0.5870 0.4857 0.4722 0.4722 0.3998 0.3830 0.1881 0.1686 0.1686
0.1750 0.1764 0.3407 0.3407 0.3304 0.3109 0.2884 0.2884 0.2698 0.2658
0.2389 0.2438 0.2474 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.00929064
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.82820170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00562340
PAW double counting = 61285.86969839 -59664.45861363
entropy T*S EENTRO = -0.00059462
eigenvalues EBANDS = -2596.56062746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80534197 eV
energy without entropy = -416.80474735 energy(sigma->0) = -416.80514376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2794
total energy-change (2. order) :-0.1730196E-04 (-0.2070403E-07)
number of electron 674.0000010 magnetization -0.0017209
augmentation part 200.2200682 magnetization -0.0008635
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.067270 electrons x Angstroem
Tr[quadrupol] -14311.894056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 3.164000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13303E-03 rms(broyden)= 0.12948E-03
rms(prec ) = 0.13189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
11.8882 5.9494 4.9825 3.8710 2.4764 2.0004 1.6015 1.6015 1.2718 1.1290
0.9188 0.8296 0.8296 0.5594 0.5594 0.0182 0.7040 0.6706 0.5826 0.5826
0.4228 0.4228 0.4242 0.3985 0.1683 0.1703 0.1738 0.1943 0.3527 0.3527
0.3303 0.3103 0.2939 0.2696 0.2696 0.2381 0.2452 0.2705 0.2545 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81620490
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.81548943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00554093
PAW double counting = 61285.88188017 -59664.47074349
entropy T*S EENTRO = -0.00059541
eigenvalues EBANDS = -2596.38023996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80535927 eV
energy without entropy = -416.80476386 energy(sigma->0) = -416.80516080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2700
total energy-change (2. order) :-0.1410675E-04 (-0.1755439E-07)
number of electron 674.0000010 magnetization -0.0015646
augmentation part 200.2200723 magnetization -0.0011272
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.067466 electrons x Angstroem
Tr[quadrupol] -14311.872478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction 2.770621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12346E-03 rms(broyden)= 0.11963E-03
rms(prec ) = 0.16587E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2261
11.9087 6.3750 4.9865 3.9131 2.4795 2.0059 1.6508 1.6508 1.4035 1.0790
1.0790 0.8137 0.8137 0.5857 0.5857 0.7407 0.0196 0.6882 0.6552 0.5649
0.5649 0.4241 0.4241 0.3850 0.3850 0.1682 0.1703 0.1749 0.1931 0.3563
0.3391 0.3080 0.2750 0.2750 0.2949 0.2378 0.2455 0.2543 0.2571 0.2702
0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.42282515
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.81141551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00550575
PAW double counting = 61285.88212094 -59664.47089306
entropy T*S EENTRO = -0.00059569
eigenvalues EBANDS = -2595.99100399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80537338 eV
energy without entropy = -416.80477769 energy(sigma->0) = -416.80517481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2375
total energy-change (2. order) :-0.7904920E-05 (-0.6917361E-08)
number of electron 674.0000010 magnetization -0.0015646
augmentation part 200.2200723 magnetization -0.0011272
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.067608 electrons x Angstroem
Tr[quadrupol] -14311.779561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 0.960999 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61320339
Ewald energy TEWEN = 355266.20744971
-Hartree energ DENC = -405121.80573318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00547910
PAW double counting = 61285.88510355 -59664.47382659
entropy T*S EENTRO = -0.00059596
eigenvalues EBANDS = -2594.18709462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80538128 eV
energy without entropy = -416.80478532 energy(sigma->0) = -416.80518263
--------------------------------------------------------------------------------------------------------
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 -73.9458 2 -73.9381 3 -73.9422 4 -73.9425 5 -73.9378
6 -73.9276 7 -73.9341 8 -73.9350 9 -73.9455 10 -73.9370
11 -73.9464 12 -73.9304 13 -73.9429 14 -73.9467 15 -73.9451
16 -73.9404 17 -74.4702 18 -74.4698 19 -74.4579 20 -74.4583
21 -74.4640 22 -74.4608 23 -74.4478 24 -74.4694 25 -74.4527
26 -74.4584 27 -74.4618 28 -74.4606 29 -74.4695 30 -74.4714
31 -74.4661 32 -74.4566 33 -74.4672 34 -74.4529 35 -74.4865
36 -74.4723 37 -74.4661 38 -74.4630 39 -74.4671 40 -74.4737
41 -74.4485 42 -74.4473 43 -74.4497 44 -74.4501 45 -74.4428
46 -74.4627 47 -74.5142 48 -74.4549 49 -73.9220 50 -73.9575
51 -73.9637 52 -73.9599 53 -74.1170 54 -73.9278 55 -73.9469
56 -73.9652 57 -73.9647 58 -73.9468 59 -73.9612 60 -73.9408
61 -73.9624 62 -73.9465 63 -73.9360 64 -73.9686 65 -42.1015
66 -40.0686 67 -39.6603 68 -40.5499 69 -76.8736 70 -76.8625
71 -76.9389 72 -75.6439 73 -95.0210
E-fermi : -0.2924 XC(G=0): -5.1187 alpha+bet : -5.3824
Fermi energy: -0.2924415746
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1807 1.00000
2 -21.3639 1.00000
3 -21.1802 1.00000
4 -20.0520 1.00000
5 -12.9999 1.00000
6 -10.0695 1.00000
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351 0.0156 -0.00000
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355 0.2879 -0.00000
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384 2.3905 0.00000
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387 2.4630 0.00000
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399 4.3714 0.00000
400 4.4031 0.00000
401 4.4298 0.00000
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403 4.4531 0.00000
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405 4.8929 0.00000
406 5.1823 0.00000
407 5.2071 0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.78272
E6 (eV) : -19.9816
E8 (eV) : -17.8011
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 390718.56134390332.08292************ -246.54095 -217.36069 -8.33664
Hartree400983.12995400640.90551************ -178.96561 -175.16124 24.51599
E(xc) -2991.48598 -2991.53827 -3009.61603 -0.24260 -0.20341 -0.16444
Local ************************810142.46328 412.76319 394.72450 -21.45407
n-local 305.88073 301.28446 241.89876 0.19990 1.81691 1.17412
augment 3337.11057 3338.62529 3448.56074 0.53358 -1.13957 -0.37585
Kinetic 9875.57591 9868.13737 10141.49290 12.21175 -1.10655 6.47979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76020 -39.68935 -26.84539 0.02291 0.01859 -0.01494
-------------------------------------------------------------------------------------
Total -71.56941 -66.37972 4.63163 -0.01782 1.58855 1.82396
in kB -37.07704 -34.38848 2.39945 -0.00923 0.82296 0.94491
external pressure = -23.02 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.263E+00 0.436E+00 0.288E+04 -.227E+00 -.446E+00 -.288E+04 -.383E-01 0.189E-01 -.104E+01 0.415E-03 -.237E-04 0.108E-02
0.402E+00 0.275E+00 0.288E+04 -.428E+00 -.272E+00 -.288E+04 0.292E-01 0.268E-02 -.103E+01 0.156E-03 0.243E-03 0.148E-02
-.187E+00 -.304E+00 0.287E+04 0.207E+00 0.334E+00 -.287E+04 -.139E-01 -.276E-01 -.102E+01 -.122E-03 -.199E-03 0.111E-02
-.206E+00 -.939E+00 0.288E+04 0.182E+00 0.935E+00 -.288E+04 0.211E-01 0.111E-01 -.104E+01 -.907E-04 -.338E-03 0.129E-02
-.957E+00 -.131E+00 0.287E+04 0.946E+00 0.136E+00 -.287E+04 0.930E-02 0.215E-02 -.101E+01 -.887E-04 -.201E-03 0.119E-02
0.941E-01 -.103E+01 0.288E+04 -.901E-01 0.104E+01 -.288E+04 0.299E-02 -.110E-01 -.986E+00 -.481E-03 -.151E-03 0.111E-02
-.340E+00 0.676E+00 0.288E+04 0.364E+00 -.673E+00 -.287E+04 -.275E-01 0.121E-02 -.107E+01 -.115E-03 -.181E-03 0.109E-02
-.270E+00 0.266E+00 0.288E+04 0.287E+00 -.256E+00 -.287E+04 -.126E-01 -.514E-02 -.103E+01 -.472E-03 -.156E-03 0.111E-02
-.438E+00 0.384E+00 0.288E+04 0.441E+00 -.377E+00 -.287E+04 -.395E-02 -.725E-02 -.999E+00 -.490E-03 0.237E-04 0.131E-02
-.124E+00 -.143E+00 0.288E+04 0.101E+00 0.143E+00 -.288E+04 0.268E-01 0.976E-03 -.103E+01 -.444E-03 -.127E-03 0.146E-02
0.848E+00 -.196E+01 0.107E+04 -.849E+00 0.197E+01 -.107E+04 -.385E-02 -.111E-01 -.419E+00 0.189E-03 -.290E-03 0.387E-02
-.810E+00 0.542E+00 0.107E+04 0.813E+00 -.529E+00 -.107E+04 -.201E-01 -.184E-01 -.428E+00 0.759E-03 -.119E-03 0.399E-02
-.226E+01 -.171E+01 0.107E+04 0.223E+01 0.175E+01 -.107E+04 0.277E-01 -.495E-01 -.422E+00 0.337E-03 0.364E-03 0.392E-02
0.470E+01 0.848E+00 0.107E+04 -.467E+01 -.827E+00 -.107E+04 -.454E-01 -.266E-01 -.413E+00 0.149E-04 -.379E-03 0.397E-02
-.594E+00 0.138E+01 0.107E+04 0.571E+00 -.137E+01 -.107E+04 0.263E-01 -.129E-01 -.402E+00 -.317E-03 0.220E-03 0.396E-02
0.229E+01 0.423E+01 0.107E+04 -.229E+01 -.424E+01 -.107E+04 -.945E-02 -.118E-01 -.402E+00 -.447E-03 0.128E-03 0.409E-02
0.111E+01 -.787E+00 0.107E+04 -.111E+01 0.816E+00 -.107E+04 -.398E-02 -.367E-01 -.371E+00 0.194E-03 0.670E-03 0.397E-02
0.256E+01 0.272E+01 0.107E+04 -.248E+01 -.272E+01 -.107E+04 -.931E-01 -.230E-01 -.464E+00 0.654E-03 0.208E-03 0.412E-02
-.412E+01 0.799E+00 0.107E+04 0.408E+01 -.738E+00 -.107E+04 0.595E-01 -.692E-01 -.463E+00 0.493E-05 -.121E-03 0.401E-02
-.105E+01 -.607E+01 0.107E+04 0.106E+01 0.609E+01 -.107E+04 -.308E-02 -.121E-01 -.378E+00 -.112E-03 0.255E-03 0.394E-02
0.320E+00 0.119E+01 0.107E+04 -.320E+00 -.119E+01 -.107E+04 0.148E-01 -.420E-02 -.433E+00 -.782E-03 -.396E-03 0.401E-02
0.229E+01 -.644E+01 0.107E+04 -.227E+01 0.643E+01 -.107E+04 -.152E-01 0.263E-01 -.389E+00 -.417E-03 -.396E-03 0.388E-02
-.274E+01 0.357E+01 0.107E+04 0.276E+01 -.356E+01 -.107E+04 -.812E-02 -.193E-01 -.410E+00 0.389E-03 -.374E-04 0.405E-02
-.702E+00 0.979E-01 0.107E+04 0.700E+00 -.110E+00 -.107E+04 0.181E-02 0.168E-01 -.443E+00 -.182E-03 -.221E-03 0.394E-02
-.199E+01 0.517E+01 0.107E+04 0.192E+01 -.515E+01 -.107E+04 0.913E-01 -.308E-01 -.446E+00 -.599E-03 -.131E-03 0.405E-02
0.267E+00 -.255E+01 0.106E+04 -.248E+00 0.243E+01 -.106E+04 -.177E-01 0.111E+00 -.500E+00 0.304E-03 0.245E-03 0.397E-02
0.808E+01 0.193E+02 -.747E+03 -.800E+01 -.192E+02 0.746E+03 -.550E-01 -.815E-01 0.262E+00 -.659E-03 -.172E-03 0.404E-02
0.162E+02 -.539E+01 -.741E+03 -.162E+02 0.539E+01 0.741E+03 -.214E-01 -.170E-02 0.305E+00 -.429E-03 -.493E-03 0.398E-02
0.123E+02 0.117E+02 -.763E+03 -.123E+02 -.117E+02 0.762E+03 -.402E-01 -.636E-01 0.350E+00 0.372E-04 -.897E-04 0.393E-02
0.341E+01 -.308E+01 -.761E+03 -.344E+01 0.303E+01 0.760E+03 0.112E-01 0.374E-01 0.419E+00 0.348E-03 -.380E-03 0.405E-02
0.246E+01 0.143E+02 -.767E+03 -.241E+01 -.143E+02 0.767E+03 -.449E-01 -.304E-01 0.423E+00 -.370E-03 -.540E-05 0.421E-02
-.425E+01 -.661E+01 -.771E+03 0.422E+01 0.660E+01 0.771E+03 0.306E-01 0.114E-01 0.431E+00 0.861E-04 0.145E-03 0.422E-02
0.306E+01 0.626E+01 -.771E+03 -.306E+01 -.629E+01 0.770E+03 0.504E-02 0.305E-01 0.438E+00 -.267E-03 0.442E-03 0.407E-02
0.701E+01 -.796E+01 -.765E+03 -.698E+01 0.801E+01 0.765E+03 -.283E-01 -.307E-01 0.406E+00 -.156E-03 -.264E-03 0.415E-02
-.160E+02 -.750E+01 -.751E+03 0.160E+02 0.744E+01 0.751E+03 0.139E-01 0.710E-01 0.446E+00 0.379E-03 -.459E-04 0.439E-02
-.954E+01 0.155E+02 -.742E+03 0.960E+01 -.155E+02 0.742E+03 -.391E-01 -.387E-01 0.555E+00 -.473E-04 -.120E-03 0.438E-02
-.412E+01 -.771E+01 -.735E+03 0.408E+01 0.773E+01 0.735E+03 0.598E-01 -.372E-01 0.210E+00 -.294E-03 -.167E-03 0.435E-02
-.100E+02 0.726E+01 -.767E+03 0.996E+01 -.726E+01 0.766E+03 0.537E-01 -.126E-01 0.402E+00 0.673E-03 -.364E-04 0.427E-02
-.676E+01 -.172E+02 -.758E+03 0.677E+01 0.172E+02 0.757E+03 -.395E-02 0.185E-02 0.425E+00 0.139E-03 0.524E-03 0.436E-02
-.133E+01 -.139E+01 -.771E+03 0.128E+01 0.141E+01 0.770E+03 0.397E-01 -.416E-01 0.475E+00 0.432E-03 0.495E-03 0.421E-02
0.426E+01 -.237E+02 -.772E+03 -.424E+01 0.235E+02 0.772E+03 -.221E-01 0.270E+00 0.642E-01 -.690E-04 0.102E-03 0.429E-02
-.432E+01 0.660E+01 -.767E+03 0.434E+01 -.655E+01 0.767E+03 0.334E-02 -.654E-01 0.466E+00 0.208E-03 0.636E-04 0.431E-02
0.132E+02 0.633E+02 -.245E+04 -.127E+02 -.638E+02 0.245E+04 -.470E+00 0.382E+00 0.645E+00 -.773E-04 -.899E-04 0.156E-02
0.283E+02 0.632E+02 -.260E+04 -.283E+02 -.633E+02 0.260E+04 -.613E-01 0.521E-01 0.104E+01 -.295E-03 -.631E-05 0.132E-02
0.748E+02 0.603E+02 -.251E+04 -.754E+02 -.615E+02 0.251E+04 0.509E+00 0.111E+01 0.213E+01 -.271E-03 -.269E-03 0.115E-02
-.981E+01 0.750E+02 -.258E+04 0.982E+01 -.750E+02 0.258E+04 -.554E-02 -.991E-01 0.721E+00 0.160E-04 0.524E-04 0.154E-02
0.233E+02 -.920E+02 -.244E+04 -.228E+02 0.930E+02 0.244E+04 -.572E+00 -.107E+01 0.250E+01 -.359E-04 -.425E-04 0.152E-02
0.140E+02 -.269E+02 -.261E+04 -.141E+02 0.271E+02 0.261E+04 0.919E-01 -.186E+00 0.975E+00 0.409E-04 0.498E-04 0.149E-02
0.560E+02 -.274E+02 -.257E+04 -.565E+02 0.276E+02 0.257E+04 0.500E+00 -.228E+00 0.132E+01 -.135E-03 -.188E-03 0.132E-02
0.799E+01 0.600E+01 -.263E+04 -.803E+01 -.593E+01 0.263E+04 0.274E-01 -.511E-01 0.102E+01 -.143E-03 -.271E-04 0.142E-02
0.128E+02 0.174E+02 -.263E+04 -.128E+02 -.175E+02 0.263E+04 -.509E-02 0.597E-01 0.103E+01 -.500E-04 0.106E-03 0.113E-02
-.577E+01 0.144E+02 -.261E+04 0.562E+01 -.144E+02 0.261E+04 0.122E+00 0.442E-02 0.104E+01 0.969E-04 -.224E-03 0.117E-02
-.312E+02 0.216E+02 -.261E+04 0.312E+02 -.215E+02 0.261E+04 0.223E-01 -.179E-01 0.992E+00 0.330E-03 0.172E-03 0.140E-02
-.847E+02 0.263E+02 -.253E+04 0.846E+02 -.264E+02 0.253E+04 0.104E+00 0.108E+00 0.378E+00 0.243E-03 -.656E-04 0.155E-02
-.178E+02 -.326E+02 -.262E+04 0.178E+02 0.325E+02 0.262E+04 0.239E-01 0.598E-01 0.106E+01 -.886E-04 0.218E-03 0.141E-02
-.467E+02 -.853E+02 -.248E+04 0.469E+02 0.850E+02 0.248E+04 -.253E+00 0.309E+00 0.201E+00 0.850E-04 0.984E-04 0.169E-02
-.398E+01 -.615E+02 -.260E+04 0.416E+01 0.617E+02 0.260E+04 -.176E+00 -.182E+00 0.107E+01 0.191E-03 0.289E-03 0.149E-02
-.447E+02 -.315E+02 -.260E+04 0.447E+02 0.315E+02 0.260E+04 0.131E-01 0.219E-01 0.104E+01 0.857E-04 -.751E-04 0.147E-02
-.128E+02 0.324E+02 -.205E+03 0.116E+02 -.332E+02 0.188E+03 0.634E+00 0.439E+00 0.112E+02 -.821E-05 0.178E-04 -.860E-04
-.226E+02 0.129E+00 -.232E+03 0.234E+02 -.186E+01 0.225E+03 -.861E+00 0.137E+01 0.658E+01 -.119E-05 -.506E-05 -.670E-04
-.212E+02 0.432E+02 -.317E+03 0.262E+02 -.477E+02 0.320E+03 -.516E+01 0.446E+01 -.327E+01 0.137E-04 -.656E-05 -.763E-04
0.101E+02 -.918E+02 -.341E+03 -.928E+01 0.998E+02 0.345E+03 -.998E+00 -.765E+01 -.349E+01 0.152E-04 -.253E-04 -.925E-04
-.108E+03 -.245E+03 -.171E+04 0.112E+03 0.281E+03 0.172E+04 -.328E+01 -.356E+02 -.752E+01 -.485E-04 -.115E-03 -.599E-03
0.168E+03 -.168E+02 -.183E+04 -.199E+03 0.138E+00 0.181E+04 0.318E+02 0.168E+02 0.230E+02 0.795E-04 -.889E-04 -.403E-03
-.177E+03 0.233E+03 -.172E+04 0.199E+03 -.257E+03 0.176E+04 -.224E+02 0.249E+02 -.297E+02 -.109E-03 0.119E-03 -.670E-03
0.247E+03 0.728E+02 -.171E+04 -.286E+03 -.782E+02 0.171E+04 0.420E+02 0.528E+01 -.703E+01 0.888E-04 -.125E-04 -.685E-03
-.107E+03 -.254E+02 -.182E+04 0.109E+03 0.306E+02 0.184E+04 -.446E+01 -.542E+01 -.191E+02 -.701E-04 -.318E-04 -.700E-03
-----------------------------------------------------------------------------------------------
-.372E+02 -.454E+01 0.290E+02 -.512E-12 0.604E-13 0.114E-11 0.372E+02 0.454E+01 -.292E+02 -.437E-04 -.152E-03 0.170E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99152 6.36042 0.03591 -0.003895 0.002970 0.001644
9.60674 8.76118 0.03365 0.004715 0.005722 -0.009914
8.22150 6.36032 0.03906 0.003416 0.007499 0.009232
6.83488 8.76135 0.03851 -0.003452 -0.000259 0.018941
12.37753 3.95909 0.03772 -0.000486 0.004257 0.005499
10.99256 1.55946 0.03602 0.008011 -0.002045 0.016573
9.60724 3.95993 0.03584 -0.001451 0.008280 0.008626
2.67593 1.55989 0.03309 0.003299 0.005973 -0.015858
15.15016 8.76123 0.04087 0.004992 0.001644 0.027721
13.76307 6.36065 0.03757 -0.003719 0.006779 -0.003246
12.37703 8.76094 0.03756 -0.002162 0.006616 0.001102
5.44902 6.35995 0.03736 0.006502 0.002390 0.009741
8.22089 1.55919 0.03601 -0.003854 0.004240 0.008725
6.83540 3.95966 0.04044 0.003368 0.004788 0.017897
5.44885 1.55909 0.03835 -0.000957 -0.000074 0.002292
4.06270 3.95914 0.03822 0.003485 0.000862 0.001570
12.37768 7.15832 2.33235 -0.004583 -0.000349 -0.047740
10.99186 4.75790 2.33330 -0.016551 -0.005978 -0.026140
9.60523 7.16085 2.33414 -0.004185 -0.004552 -0.042940
13.76663 4.75860 2.33293 -0.022228 -0.005664 -0.080546
10.99127 9.55894 2.33412 0.003346 -0.003883 -0.038825
4.06377 2.35897 2.33389 -0.004395 -0.018132 -0.065148
8.22169 9.56035 2.32802 0.000735 -0.006735 -0.042466
12.38155 2.35834 2.33515 -0.015646 -0.021722 -0.044788
8.21682 4.76089 2.33783 0.017376 -0.007598 -0.031409
6.83152 7.15616 2.33877 0.009036 0.005759 -0.026412
5.44741 4.75912 2.33974 0.014019 -0.011190 -0.077401
15.15207 7.15424 2.33806 0.003175 0.016170 -0.040527
9.60698 2.35788 2.33181 0.008016 -0.011317 -0.033528
13.76338 9.55798 2.33417 -0.000475 0.004297 -0.029680
6.83108 2.35957 2.33624 0.020604 -0.011938 -0.038020
16.53619 9.55094 2.34122 0.002135 -0.016235 0.001826
5.45244 3.15358 4.59340 0.023095 -0.027162 -0.044613
4.05952 5.55048 4.58300 -0.011477 -0.007966 -0.035947
2.67579 3.15182 4.58631 -0.062567 -0.031813 -0.065869
12.37367 5.54904 4.58122 -0.024402 -0.009713 -0.016734
6.83842 0.75528 4.58730 -0.000487 -0.003043 0.015750
10.99052 7.95110 4.58573 0.003505 -0.003391 0.009236
4.06165 0.75114 4.58387 0.000017 -0.000372 0.009504
13.76319 7.95675 4.58386 -0.001730 0.015809 0.007317
9.60430 5.54650 4.59152 -0.012993 0.013974 0.024313
8.22548 3.15233 4.58895 0.022409 -0.008790 0.025532
6.83373 5.55295 4.59803 0.020006 -0.018708 -0.008046
10.98795 3.15251 4.59152 -0.008416 -0.014010 0.012868
8.22023 7.95452 4.58521 0.003884 -0.018780 0.027395
1.28715 0.75241 4.58294 -0.007227 -0.022428 0.022061
5.44983 7.93801 4.61242 -0.003042 -0.010874 0.053779
9.60571 0.75421 4.58712 0.015885 -0.021662 0.023602
6.85118 3.92487 6.88724 -0.021405 -0.036798 -0.051997
5.44913 1.53592 6.87962 0.011450 -0.010631 0.048907
4.04186 3.91424 6.85055 -0.049049 -0.058605 -0.129501
8.21990 1.54468 6.90110 0.002677 -0.027385 -0.028297
5.44084 6.33423 6.88764 0.016340 -0.057496 -0.039303
15.14089 8.75605 6.88236 -0.009795 -0.007671 0.068483
13.73694 6.35333 6.85437 -0.017032 -0.006222 -0.033355
12.37251 8.74897 6.88020 -0.008765 0.015790 0.032094
2.67231 1.53639 6.87949 -0.022497 -0.031453 0.032808
12.36675 3.94205 6.88155 -0.026576 -0.002014 0.042573
10.98940 1.54405 6.88218 -0.018721 -0.000151 0.047317
9.60408 3.93780 6.91701 0.038030 0.014480 -0.048771
9.60443 8.74112 6.88053 -0.006047 -0.006410 0.023570
8.22982 6.34223 6.89416 -0.003102 0.030753 -0.132420
6.84118 8.75087 6.88176 0.003626 -0.005458 0.053352
10.98724 6.34239 6.88263 -0.025452 -0.004510 0.034579
8.54597 3.28474 9.53930 -0.499005 -0.317142 -6.360285
8.14514 5.41135 8.92525 -0.061345 -0.371040 -0.114211
5.53443 4.84547 9.48181 -0.199772 0.010288 0.341215
4.96540 6.28133 9.45663 -0.146069 0.354626 0.422305
8.02921 5.65110 9.89722 -0.014508 0.604100 0.700191
4.83513 5.41105 9.04871 0.236556 0.130357 -0.076962
8.61444 3.29664 10.42571 -0.282661 0.394987 6.467396
6.20671 4.37394 11.10272 3.208075 -0.150917 -0.641501
7.74440 4.57034 11.06769 -2.089602 -0.253122 -0.155137
-----------------------------------------------------------------------------------
total drift: -0.000263 0.000307 -0.002698
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5881033810 eV
energy without entropy= -454.5875074233 energy(sigma->0) = -454.58790473
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.203 7.791
8 0.374 0.214 7.203 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.202 7.791
13 0.375 0.213 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.274 7.197 7.836
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.199 7.839
21 0.366 0.274 7.197 7.837
22 0.366 0.274 7.198 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.274 7.196 7.836
31 0.366 0.273 7.197 7.836
32 0.365 0.272 7.197 7.835
33 0.366 0.275 7.198 7.839
34 0.367 0.275 7.201 7.843
35 0.367 0.276 7.196 7.838
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.365 0.273 7.198 7.837
39 0.365 0.273 7.198 7.837
40 0.366 0.275 7.197 7.838
41 0.365 0.272 7.199 7.837
42 0.366 0.273 7.199 7.838
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.202 7.839
46 0.366 0.274 7.198 7.837
47 0.367 0.276 7.189 7.831
48 0.366 0.273 7.199 7.838
49 0.376 0.216 7.219 7.811
50 0.376 0.216 7.203 7.794
51 0.368 0.212 7.219 7.799
52 0.377 0.217 7.201 7.795
53 0.357 0.225 7.196 7.778
54 0.375 0.214 7.207 7.796
55 0.375 0.213 7.213 7.800
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.202 7.793
58 0.376 0.215 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.377 0.218 7.206 7.801
61 0.376 0.215 7.201 7.793
62 0.380 0.221 7.216 7.816
63 0.374 0.214 7.206 7.793
64 0.376 0.216 7.201 7.793
65 1.287 0.803 0.440 2.530
66 1.120 0.658 0.326 2.103
67 1.132 0.661 0.341 2.134
68 1.180 0.641 0.359 2.180
69 0.150 0.637 0.000 0.786
70 0.148 0.639 0.000 0.787
71 0.150 0.642 0.000 0.791
72 0.155 0.616 0.000 0.771
73 0.528 0.654 0.086 1.267
--------------------------------------------------
tot 29.54 21.58 462.41 513.54
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): 6072.403
User time (sec): 4807.089
System time (sec): 1265.314
Elapsed time (sec): 6078.307
Maximum memory used (kb): 222416.
Average memory used (kb): N/A
Minor page faults: 205150
Major page faults: 0
Voluntary context switches: 2853