iterations/neb1_max2_image04_iter32_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 2024.09.30 02:14:44
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78
19 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 24 2.77 18 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 46 2.77 18 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 27 2.77 42 2.77 26 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 20 2.77 40 2.77 26 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 49 2.77 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 35 2.77 33 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.77
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 33 2.78
43 2.78 49 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.77 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 48 2.77 35 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.79 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 38 2.77 47 2.77 62 2.77
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 32 2.77 43 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.78 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.78 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.78 55 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 58 2.77 36 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.236- 58 2.76 59 2.76 52 2.77 64 2.77 49 2.77 62 2.79 44 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.20 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.561 0.383 0.336- 71 1.06 69 1.57 73 1.86 66 2.03
66 0.460 0.571 0.304- 69 1.02 65 2.03 62 2.20
67 0.247 0.509 0.329- 70 0.99 68 1.54
68 0.103 0.643 0.329- 70 0.98 67 1.54
69 0.423 0.522 0.325- 66 1.02 65 1.57
70 0.150 0.547 0.318- 68 0.98 67 0.99
71 0.599 0.339 0.368- 65 1.06
72 0.346 0.463 0.398-
73 0.466 0.478 0.388- 65 1.86
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660857010 0.663002030 0.000665400
0.411094850 0.913026700 0.000553420
0.410987880 0.663109710 0.000600450
0.160820790 0.913082350 0.000862520
0.910871400 0.412903290 0.000711840
0.911178320 0.162726700 0.001045390
0.661065060 0.412888300 0.000724630
0.160991620 0.163088080 0.000719290
0.910911740 0.913008260 0.001045890
0.910644980 0.663154010 0.000552470
0.660837950 0.912969210 0.000793620
0.160878450 0.663047110 0.000514270
0.661051710 0.162739600 0.000898860
0.411136520 0.412817100 0.000665270
0.411093370 0.162790560 0.000862540
0.160998400 0.412860740 0.000530370
0.744449630 0.745834320 0.079746630
0.744735850 0.495533940 0.079712050
0.494456920 0.746171260 0.079625430
0.994529770 0.495807650 0.079443160
0.494602180 0.995789030 0.079961650
0.244784300 0.245972160 0.079800890
0.244594020 0.996323270 0.079631810
0.995046190 0.245657100 0.079943150
0.494616300 0.495805070 0.079531880
0.244404980 0.745876060 0.079597330
0.244533690 0.495711080 0.079366240
0.994608650 0.745643570 0.079708350
0.744917730 0.245409590 0.079884750
0.744467800 0.995763460 0.080055390
0.494615720 0.245720610 0.079880270
0.994928910 0.995221010 0.080317230
0.328369010 0.328459790 0.157358580
0.077874360 0.578445900 0.156739050
0.077999520 0.328433030 0.157475030
0.827950350 0.578175140 0.157217580
0.578116370 0.078838840 0.157841950
0.578020880 0.828774990 0.157618670
0.327902130 0.078994140 0.157677320
0.827759840 0.829229100 0.157507790
0.578539210 0.578475220 0.157149880
0.579002740 0.328318520 0.157298820
0.328200860 0.578642820 0.156823970
0.828690240 0.327861030 0.157577800
0.327473180 0.829979600 0.157056960
0.078006300 0.078677130 0.157804180
0.078357690 0.828170020 0.157922260
0.828336170 0.078457400 0.157963220
0.412543050 0.410305380 0.235539090
0.411714680 0.160988420 0.236930120
0.160535670 0.410495820 0.235498620
0.661758830 0.161361060 0.237047500
0.161362320 0.661272250 0.235639090
0.910974510 0.911811870 0.237160670
0.909383530 0.662405490 0.235484470
0.661068690 0.911989490 0.236974720
0.161287600 0.161007020 0.236933420
0.910763150 0.411455070 0.236666160
0.911317300 0.161443100 0.237143700
0.662291340 0.411189250 0.236469830
0.411337850 0.912043070 0.236732350
0.411846750 0.663366180 0.235080070
0.161585690 0.911994230 0.236858160
0.661394290 0.661807490 0.236649290
0.560607880 0.382579070 0.335647190
0.460294700 0.571021270 0.304371940
0.246607010 0.509242070 0.329264410
0.102842110 0.642840220 0.328991360
0.423120900 0.522080660 0.325061350
0.150468380 0.546610370 0.318009280
0.599023920 0.339201160 0.368417920
0.345868340 0.462526830 0.397750000
0.465854110 0.477897000 0.388475170
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085701 0.66300203 0.00066540
0.41109485 0.91302670 0.00055342
0.41098788 0.66310971 0.00060045
0.16082079 0.91308235 0.00086252
0.91087140 0.41290329 0.00071184
0.91117832 0.16272670 0.00104539
0.66106506 0.41288830 0.00072463
0.16099162 0.16308808 0.00071929
0.91091174 0.91300826 0.00104589
0.91064498 0.66315401 0.00055247
0.66083795 0.91296921 0.00079362
0.16087845 0.66304711 0.00051427
0.66105171 0.16273960 0.00089886
0.41113652 0.41281710 0.00066527
0.41109337 0.16279056 0.00086254
0.16099840 0.41286074 0.00053037
0.74444963 0.74583432 0.07974663
0.74473585 0.49553394 0.07971205
0.49445692 0.74617126 0.07962543
0.99452977 0.49580765 0.07944316
0.49460218 0.99578903 0.07996165
0.24478430 0.24597216 0.07980089
0.24459402 0.99632327 0.07963181
0.99504619 0.24565710 0.07994315
0.49461630 0.49580507 0.07953188
0.24440498 0.74587606 0.07959733
0.24453369 0.49571108 0.07936624
0.99460865 0.74564357 0.07970835
0.74491773 0.24540959 0.07988475
0.74446780 0.99576346 0.08005539
0.49461572 0.24572061 0.07988027
0.99492891 0.99522101 0.08031723
0.32836901 0.32845979 0.15735858
0.07787436 0.57844590 0.15673905
0.07799952 0.32843303 0.15747503
0.82795035 0.57817514 0.15721758
0.57811637 0.07883884 0.15784195
0.57802088 0.82877499 0.15761867
0.32790213 0.07899414 0.15767732
0.82775984 0.82922910 0.15750779
0.57853921 0.57847522 0.15714988
0.57900274 0.32831852 0.15729882
0.32820086 0.57864282 0.15682397
0.82869024 0.32786103 0.15757780
0.32747318 0.82997960 0.15705696
0.07800630 0.07867713 0.15780418
0.07835769 0.82817002 0.15792226
0.82833617 0.07845740 0.15796322
0.41254305 0.41030538 0.23553909
0.41171468 0.16098842 0.23693012
0.16053567 0.41049582 0.23549862
0.66175883 0.16136106 0.23704750
0.16136232 0.66127225 0.23563909
0.91097451 0.91181187 0.23716067
0.90938353 0.66240549 0.23548447
0.66106869 0.91198949 0.23697472
0.16128760 0.16100702 0.23693342
0.91076315 0.41145507 0.23666616
0.91131730 0.16144310 0.23714370
0.66229134 0.41118925 0.23646983
0.41133785 0.91204307 0.23673235
0.41184675 0.66336618 0.23508007
0.16158569 0.91199423 0.23685816
0.66139429 0.66180749 0.23664929
0.56060788 0.38257907 0.33564719
0.46029470 0.57102127 0.30437194
0.24660701 0.50924207 0.32926441
0.10284211 0.64284022 0.32899136
0.42312090 0.52208066 0.32506135
0.15046838 0.54661037 0.31800928
0.59902392 0.33920116 0.36841792
0.34586834 0.46252683 0.39775000
0.46585411 0.47789700 0.38847517
position of ions in cartesian coordinates (Angst):
11.00217286 6.36583807 0.01933148
9.61908407 8.76645902 0.01607819
8.23249600 6.36687196 0.01744452
6.84462936 8.76699335 0.02505829
12.38764750 3.96450594 0.02068067
11.00420910 1.56242632 0.03037110
9.61798676 3.96436201 0.02105225
2.68896828 1.56589612 0.02089711
15.16040119 8.76628197 0.03038563
13.77238933 6.36729731 0.01605059
12.38764188 8.76590703 0.02305658
5.45921101 6.36627091 0.01494078
8.23115217 1.56255018 0.02611405
6.84665961 3.96367838 0.01932770
5.46017182 1.56303947 0.02505887
4.07364548 3.96409739 0.01540853
12.38813237 7.16115531 2.31683196
11.00377825 4.75788712 2.31582733
9.61835628 7.16439045 2.31331081
13.77473549 4.76051516 2.30801543
11.00371016 9.56110454 2.32307881
4.07743294 2.36171063 2.31840835
8.23485650 9.56623406 2.31349617
12.39376415 2.35868557 2.32254134
8.23223108 4.76049039 2.31059296
6.84441927 7.16155608 2.31249444
5.45906944 4.75958794 2.30578072
15.16056273 7.15932382 2.31571984
9.61924314 2.35630909 2.32084468
13.77380329 9.56085903 2.32580219
6.84589418 2.35929536 2.32071453
16.54763325 9.55565067 2.33340927
5.46139414 3.15371860 4.57164633
4.06997055 5.55396932 4.55364749
2.68542457 3.15346167 4.57502948
12.38448629 5.55136961 4.56754994
6.84655685 0.75697399 4.58568939
11.00273103 7.95751317 4.57920257
4.07331776 0.75846510 4.58090649
13.77407897 7.96187332 4.57598124
9.62095367 5.55425084 4.56558309
8.23936185 3.15236219 4.56991015
6.84640677 5.55586005 4.55611462
11.00508585 3.14796959 4.57801520
8.23161170 7.96907927 4.56288354
1.30099063 0.75542132 4.58459208
5.45966213 7.95170453 4.58802259
9.61860398 0.75331158 4.58921258
6.84833008 3.93956201 6.84297873
5.45707015 1.54573616 6.88339150
4.05540542 3.94139052 6.84180298
8.23135007 1.54931408 6.88680168
5.45473678 6.34922953 6.84588397
15.15446498 8.75479479 6.89008954
13.75425438 6.36011037 6.84139188
12.38476905 8.75650021 6.88468724
2.68071354 1.54591475 6.88348738
12.37841921 3.95060080 6.87572283
10.99863439 1.55010179 6.88959652
9.62216381 3.94804852 6.87001897
9.61632549 8.75701466 6.87764581
8.24343993 6.36933447 6.82964309
6.84707779 8.75654572 6.88130089
11.00150776 6.35436865 6.87523272
8.33621049 3.67334684 9.75136051
8.26866815 5.48268146 8.84273906
5.55706448 4.88950623 9.56592536
4.70375211 6.17225372 9.55799259
7.58522620 5.01277642 9.44381632
4.69833448 5.24829932 9.23893668
8.52166201 3.25685226 10.70342927
6.39860126 4.44096816 11.55559694
7.81407511 4.58854540 11.28614076
--------------------------------------------------------------------------------------------------------
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 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4226152E+04 (-0.2538439E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14385.983163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846998
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404332.32323250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74720009
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00159496
eigenvalues EBANDS = 2476.65751378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.15218351 eV
energy without entropy = 4226.15377847 energy(sigma->0) = 4226.15271517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4329151E+04 (-0.3926332E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14385.983163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846998
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404332.32323250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74720009
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00012168
eigenvalues EBANDS = -1852.49495923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.99857286 eV
energy without entropy = -102.99869454 energy(sigma->0) = -102.99861342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3227239E+03 (-0.3022151E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14385.983163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846998
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404332.32323250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74720009
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00774114
eigenvalues EBANDS = -2175.22645143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.72244559 eV
energy without entropy = -425.73018673 energy(sigma->0) = -425.72502597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8535632E+01 (-0.8426107E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14385.983163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846998
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404332.32323250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74720009
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01033527
eigenvalues EBANDS = -2183.76467803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.25807806 eV
energy without entropy = -434.26841334 energy(sigma->0) = -434.26152315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2931862E+00 (-0.2923778E+00)
number of electron 674.0000009 magnetization 69.7843993
augmentation part 188.6643597 magnetization 54.6176486
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14385.983163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98536E+01 rms(broyden)= 0.98532E+01
rms(prec ) = 0.99227E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846998
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404332.32323250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74720009
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01039849
eigenvalues EBANDS = -2184.05792750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.55126431 eV
energy without entropy = -434.56166280 energy(sigma->0) = -434.55473048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9681
total energy-change (2. order) : 0.5659106E+02 (-0.1145637E+02)
number of electron 674.0000010 magnetization 66.5982311
augmentation part 198.5035234 magnetization 48.0021533
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.132484 electrons x Angstroem
Tr[quadrupol] -14376.967860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000513 eV
added-field ion interaction 1.135834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67862E+01 rms(broyden)= 0.67860E+01
rms(prec ) = 0.70084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0454
1.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.78763509
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403606.50953374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.82773292
PAW double counting = 51983.04363919 -50274.19684622
entropy T*S EENTRO = 0.00157784
eigenvalues EBANDS = -2772.47630989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.96020139 eV
energy without entropy = -377.96177923 energy(sigma->0) = -377.96072734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10083
total energy-change (2. order) :-0.1523367E+03 (-0.1829029E+02)
number of electron 674.0000009 magnetization 63.8235255
augmentation part 193.2781075 magnetization 51.9355184
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.510979 electrons x Angstroem
Tr[quadrupol] -14397.787189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.184452 eV
added-field ion interaction -44.002866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95289E+01 rms(broyden)= 0.95286E+01
rms(prec ) = 0.11154E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
1.3693 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.46499625
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404387.48944490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11990973
PAW double counting = 56847.69502091 -55183.08718877
entropy T*S EENTRO = -0.02156126
eigenvalues EBANDS = -2040.54052883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -530.29689347 eV
energy without entropy = -530.27533220 energy(sigma->0) = -530.28970638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.6957100E+02 (-0.8629769E+01)
number of electron 674.0000010 magnetization 62.3383930
augmentation part 198.8327446 magnetization 49.2485362
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.413167 electrons x Angstroem
Tr[quadrupol] -14392.493477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.170362 eV
added-field ion interaction 71.088615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71037E+01 rms(broyden)= 0.71031E+01
rms(prec ) = 0.89861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7825
1.6407 0.4761 0.2308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.57056796
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403895.27684669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.31420386
PAW double counting = 59795.55228090 -58164.52786028
entropy T*S EENTRO = -0.01047074
eigenvalues EBANDS = -2548.90967383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -460.72589541 eV
energy without entropy = -460.71542466 energy(sigma->0) = -460.72240516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) : 0.2334563E+02 (-0.4322744E+01)
number of electron 674.0000009 magnetization 60.1178633
augmentation part 200.7685671 magnetization 49.6308388
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.927399 electrons x Angstroem
Tr[quadrupol] -14380.673581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.108678 eV
added-field ion interaction -39.526721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63531E+01 rms(broyden)= 0.63527E+01
rms(prec ) = 0.88402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7957
2.0291 0.7227 0.3014 0.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.01691534
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403658.29840488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.79880582
PAW double counting = 60793.36247630 -59173.11095348
entropy T*S EENTRO = 0.00308289
eigenvalues EBANDS = -2641.71408922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -437.38026381 eV
energy without entropy = -437.38334670 energy(sigma->0) = -437.38129144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) : 0.3830776E+02 (-0.4548543E+01)
number of electron 674.0000010 magnetization 57.9280221
augmentation part 201.2222237 magnetization 40.3135638
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 1.242662 electrons x Angstroem
Tr[quadrupol] -14392.420578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.045176 eV
added-field ion interaction 36.607131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46136E+01 rms(broyden)= 0.46133E+01
rms(prec ) = 0.55812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7543
2.2574 0.7950 0.3462 0.2641 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.21427002
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403882.20752895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.75616988
PAW double counting = 61706.38094877 -60093.49113901
entropy T*S EENTRO = 0.00170046
eigenvalues EBANDS = -2449.28882723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.07250264 eV
energy without entropy = -399.07420311 energy(sigma->0) = -399.07306947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9612
total energy-change (2. order) : 0.2167481E+02 (-0.8234347E+00)
number of electron 674.0000010 magnetization 57.0041499
augmentation part 200.9800579 magnetization 41.7832476
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.224430 electrons x Angstroem
Tr[quadrupol] -14392.398317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001474 eV
added-field ion interaction 5.272188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28774E+01 rms(broyden)= 0.28773E+01
rms(prec ) = 0.32614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
1.9502 0.8127 0.8127 0.2807 0.2807 0.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.92302937
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403959.03191758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.43354373
PAW double counting = 62277.56244732 -60667.83632042
entropy T*S EENTRO = 0.01127592
eigenvalues EBANDS = -2317.02165352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.39769176 eV
energy without entropy = -377.40896768 energy(sigma->0) = -377.40145040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10133
total energy-change (2. order) : 0.2789292E+01 (-0.5833007E+00)
number of electron 674.0000010 magnetization 55.9798865
augmentation part 200.9975844 magnetization 40.8146264
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.116667 electrons x Angstroem
Tr[quadrupol] -14390.324381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction 0.652137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22317E+01 rms(broyden)= 0.22316E+01
rms(prec ) = 0.26172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6665
1.8395 0.9056 0.9056 0.3719 0.2656 0.2656 0.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30405382
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403929.55520086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.64573464
PAW double counting = 61595.83394373 -59976.58272597
entropy T*S EENTRO = -0.01025025
eigenvalues EBANDS = -2349.80585796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.60839943 eV
energy without entropy = -374.59814918 energy(sigma->0) = -374.60498268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) : 0.3792078E+00 (-0.2568593E+00)
number of electron 674.0000010 magnetization 54.6852234
augmentation part 200.8092390 magnetization 38.6565427
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.065063 electrons x Angstroem
Tr[quadrupol] -14389.778737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction -0.557809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13704E+01 rms(broyden)= 0.13703E+01
rms(prec ) = 0.14522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6591
1.9384 0.9226 0.9226 0.6218 0.2746 0.2746 0.1114 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09438133
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403923.10721754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.63301107
PAW double counting = 61489.03800476 -59867.57923382
entropy T*S EENTRO = -0.00042186
eigenvalues EBANDS = -2354.86961895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.22919158 eV
energy without entropy = -374.22876972 energy(sigma->0) = -374.22905096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) :-0.2659267E+01 (-0.1124999E+00)
number of electron 674.0000010 magnetization 53.1176056
augmentation part 200.8220672 magnetization 37.0400995
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.258245 electrons x Angstroem
Tr[quadrupol] -14389.815884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001951 eV
added-field ion interaction -2.984526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11788E+01 rms(broyden)= 0.11787E+01
rms(prec ) = 0.12758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6384
1.9893 0.9649 0.9649 0.6190 0.1115 0.3044 0.3044 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.66583795
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403930.22568614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.09860888
PAW double counting = 61656.70263165 -60036.68841248
entropy T*S EENTRO = -0.01737146
eigenvalues EBANDS = -2343.98596993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.88845811 eV
energy without entropy = -376.87108665 energy(sigma->0) = -376.88266762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10415
total energy-change (2. order) :-0.4506726E+01 (-0.1006188E+00)
number of electron 674.0000010 magnetization 50.5450769
augmentation part 200.7757841 magnetization 34.1435834
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.308053 electrons x Angstroem
Tr[quadrupol] -14390.135458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002776 eV
added-field ion interaction -4.479272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11665E+01 rms(broyden)= 0.11665E+01
rms(prec ) = 0.13473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
2.0226 1.0944 1.0944 0.6147 0.6147 0.4070 0.2722 0.2722 0.1115 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17026687
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403948.00876945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.28748391
PAW double counting = 61743.93346316 -60124.38433046
entropy T*S EENTRO = -0.00105469
eigenvalues EBANDS = -2325.95414665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.39518388 eV
energy without entropy = -381.39412920 energy(sigma->0) = -381.39483232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11571
total energy-change (2. order) :-0.6055311E+01 (-0.2680076E+00)
number of electron 674.0000010 magnetization 47.4898664
augmentation part 200.4479154 magnetization 31.9258836
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.182594 electrons x Angstroem
Tr[quadrupol] -14391.198909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000975 eV
added-field ion interaction -2.655024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99915E+00 rms(broyden)= 0.99912E+00
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7362
2.0740 1.3931 1.3931 0.9834 0.5743 0.5743 0.1115 0.2769 0.2769 0.2328
0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.99631491
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403988.38166697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.79791064
PAW double counting = 61707.23792882 -60086.37881249
entropy T*S EENTRO = 0.00472934
eigenvalues EBANDS = -2291.28880256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.45049488 eV
energy without entropy = -387.45522422 energy(sigma->0) = -387.45207133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11354
total energy-change (2. order) :-0.5433354E+01 (-0.1827543E+00)
number of electron 674.0000010 magnetization 46.0833872
augmentation part 200.1914035 magnetization 31.3218840
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.083908 electrons x Angstroem
Tr[quadrupol] -14392.125616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction -1.220075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84335E+00 rms(broyden)= 0.84333E+00
rms(prec ) = 0.88383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
2.1061 1.4082 1.4082 1.0774 0.5332 0.5332 0.3936 0.1115 0.2744 0.2744
0.2417 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43203373
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404023.42006389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.45464920
PAW double counting = 61617.97145882 -59995.50000944
entropy T*S EENTRO = 0.00013459
eigenvalues EBANDS = -2261.38395504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.88384862 eV
energy without entropy = -392.88398321 energy(sigma->0) = -392.88389349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) :-0.1106539E+01 (-0.2950592E-01)
number of electron 674.0000010 magnetization 43.7737839
augmentation part 200.1513728 magnetization 29.2370991
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.118893 electrons x Angstroem
Tr[quadrupol] -14392.274651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -1.728771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71185E+00 rms(broyden)= 0.71184E+00
rms(prec ) = 0.73977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
1.9388 1.8236 1.1414 1.1414 0.6915 0.6915 0.5622 0.1115 0.2749 0.2749
0.2907 0.2285 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.92313049
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404029.32930277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.82958438
PAW double counting = 61586.66070062 -59963.77240483
entropy T*S EENTRO = -0.00104860
eigenvalues EBANDS = -2255.86295032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.99038761 eV
energy without entropy = -393.98933901 energy(sigma->0) = -393.99003808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11105
total energy-change (2. order) :-0.2547457E+01 (-0.5632776E-01)
number of electron 674.0000010 magnetization 41.0787625
augmentation part 200.1469551 magnetization 27.2520868
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.162851 electrons x Angstroem
Tr[quadrupol] -14392.418918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000776 eV
added-field ion interaction -1.396181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65736E+00 rms(broyden)= 0.65735E+00
rms(prec ) = 0.69138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7339
2.1575 2.1575 0.9790 0.9790 0.8507 0.8507 0.5674 0.3843 0.1115 0.2767
0.2767 0.2537 0.2046 0.2249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25535770
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404032.24644288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.22770831
PAW double counting = 61510.16696144 -59886.38278652
entropy T*S EENTRO = -0.00452755
eigenvalues EBANDS = -2255.11601878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.53784486 eV
energy without entropy = -396.53331731 energy(sigma->0) = -396.53633568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11697
total energy-change (2. order) :-0.2695674E+01 (-0.6853053E-01)
number of electron 674.0000010 magnetization 40.1288323
augmentation part 200.1359848 magnetization 27.3423954
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.209959 electrons x Angstroem
Tr[quadrupol] -14392.488614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001290 eV
added-field ion interaction -7.437968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59870E+00 rms(broyden)= 0.59869E+00
rms(prec ) = 0.62352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
2.1682 2.1682 0.9893 0.9893 0.9048 0.9048 0.4858 0.4858 0.1115 0.2784
0.2784 0.2488 0.2488 0.2139 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.21305698
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404036.73073008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.41021269
PAW double counting = 61438.17258996 -59813.53939124
entropy T*S EENTRO = -0.01621569
eigenvalues EBANDS = -2246.30494463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.23351860 eV
energy without entropy = -399.21730290 energy(sigma->0) = -399.22811337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10565
total energy-change (2. order) :-0.7922809E+00 (-0.1017724E-01)
number of electron 674.0000010 magnetization 38.0008198
augmentation part 200.1272312 magnetization 25.6467217
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.215423 electrons x Angstroem
Tr[quadrupol] -14392.558005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001358 eV
added-field ion interaction -10.202496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57021E+00 rms(broyden)= 0.57020E+00
rms(prec ) = 0.58614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
2.2384 2.2384 1.1716 1.1716 1.0165 1.0165 0.5556 0.5212 0.5212 0.1115
0.2756 0.2756 0.3133 0.2488 0.2041 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.44846142
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404038.67041993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.78182731
PAW double counting = 61433.27978533 -59808.61373413
entropy T*S EENTRO = -0.02093370
eigenvalues EBANDS = -2241.79268918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.02579947 eV
energy without entropy = -400.00486577 energy(sigma->0) = -400.01882157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11669
total energy-change (2. order) :-0.1699618E+01 (-0.3396701E-01)
number of electron 674.0000010 magnetization 32.5402186
augmentation part 200.1001520 magnetization 21.1067430
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.209906 electrons x Angstroem
Tr[quadrupol] -14392.929711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001289 eV
added-field ion interaction -9.941210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53985E+00 rms(broyden)= 0.53984E+00
rms(prec ) = 0.55168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8365
3.4945 2.0542 1.4532 1.4532 0.9689 0.9689 0.6844 0.6058 0.6058 0.1115
0.3458 0.2761 0.2761 0.2624 0.2422 0.2033 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.70981559
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404044.00462340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.41667655
PAW double counting = 61437.60925562 -59813.14640490
entropy T*S EENTRO = -0.02156545
eigenvalues EBANDS = -2236.85047511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72541768 eV
energy without entropy = -401.70385223 energy(sigma->0) = -401.71822919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14006
total energy-change (2. order) :-0.3884469E+01 (-0.1690814E+00)
number of electron 674.0000010 magnetization 27.1027627
augmentation part 200.0253183 magnetization 17.6995489
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.241581 electrons x Angstroem
Tr[quadrupol] -14393.459018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001707 eV
added-field ion interaction -11.441341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52048E+00 rms(broyden)= 0.52046E+00
rms(prec ) = 0.55077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9399
5.4094 2.1059 1.5434 1.5434 0.9374 0.9374 0.7693 0.6475 0.6475 0.4836
0.1115 0.2757 0.2757 0.3198 0.2564 0.2381 0.2040 0.2116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.20926679
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404048.99406628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.38666163
PAW double counting = 61394.18225715 -59769.85367290
entropy T*S EENTRO = -0.01415889
eigenvalues EBANDS = -2231.08807721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.60988629 eV
energy without entropy = -405.59572740 energy(sigma->0) = -405.60516666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14099
total energy-change (2. order) :-0.3636432E+01 (-0.1383257E+00)
number of electron 674.0000010 magnetization 22.5640859
augmentation part 199.9528027 magnetization 15.3650445
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.284688 electrons x Angstroem
Tr[quadrupol] -14393.599420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002371 eV
added-field ion interaction -13.482931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64162E+00 rms(broyden)= 0.64161E+00
rms(prec ) = 0.70548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0042
7.1310 2.1073 1.6105 1.6105 0.9644 0.9644 0.6676 0.6676 0.6937 0.5334
0.1115 0.3371 0.2758 0.2758 0.2618 0.2537 0.2169 0.2039 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.16701235
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404039.57335309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.43173449
PAW double counting = 61310.67388578 -59686.21932426
entropy T*S EENTRO = -0.02715943
eigenvalues EBANDS = -2239.26101737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24631810 eV
energy without entropy = -409.21915867 energy(sigma->0) = -409.23726496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13135
total energy-change (2. order) :-0.1696317E+01 (-0.6956648E-01)
number of electron 674.0000010 magnetization 21.2457398
augmentation part 199.9548179 magnetization 16.0487592
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.301347 electrons x Angstroem
Tr[quadrupol] -14393.737829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002657 eV
added-field ion interaction -11.574576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59830E+00 rms(broyden)= 0.59830E+00
rms(prec ) = 0.65012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9677
7.3084 2.1024 1.6236 1.6236 0.9751 0.9751 0.6841 0.6841 0.6552 0.4959
0.1115 0.3392 0.2759 0.2759 0.2596 0.2596 0.2178 0.2041 0.1920 0.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.07508169
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404025.25340849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.85476579
PAW double counting = 61258.39039297 -59634.15540000
entropy T*S EENTRO = -0.02787452
eigenvalues EBANDS = -2255.38809644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94263557 eV
energy without entropy = -410.91476105 energy(sigma->0) = -410.93334406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10555
total energy-change (2. order) :-0.6020051E+00 (-0.5588430E-02)
number of electron 674.0000010 magnetization 22.3312132
augmentation part 199.9508540 magnetization 17.8377052
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.302290 electrons x Angstroem
Tr[quadrupol] -14393.762924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002673 eV
added-field ion interaction -10.708870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59385E+00 rms(broyden)= 0.59385E+00
rms(prec ) = 0.63961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9455
7.1784 2.1060 1.5844 1.5844 0.9546 0.9546 0.4988 0.6430 0.6430 0.6720
0.5716 0.4100 0.1115 0.2762 0.2762 0.3047 0.2592 0.2358 0.2039 0.2113
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.94077138
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404019.92055918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22417432
PAW double counting = 61251.91172282 -59627.86819838
entropy T*S EENTRO = -0.02444459
eigenvalues EBANDS = -2261.37001048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.54464069 eV
energy without entropy = -411.52019610 energy(sigma->0) = -411.53649249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) : 0.6053484E-01 (-0.2528969E-02)
number of electron 674.0000010 magnetization 24.2418689
augmentation part 199.9585098 magnetization 19.0499560
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.296872 electrons x Angstroem
Tr[quadrupol] -14393.884324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002578 eV
added-field ion interaction -9.631181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55850E+00 rms(broyden)= 0.55850E+00
rms(prec ) = 0.59916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
7.0546 2.0806 1.5667 1.5480 1.5480 0.9482 0.9482 0.6726 0.6726 0.6491
0.5579 0.5579 0.1115 0.2758 0.2758 0.3499 0.3087 0.2549 0.2412 0.2040
0.2120 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.01855576
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404025.42217450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30766128
PAW double counting = 61257.41561507 -59633.19782662
entropy T*S EENTRO = -0.02961370
eigenvalues EBANDS = -2257.13822656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48410585 eV
energy without entropy = -411.45449215 energy(sigma->0) = -411.47423462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) : 0.1899172E+00 (-0.4812077E-02)
number of electron 674.0000010 magnetization 27.0766579
augmentation part 199.9552771 magnetization 20.7071604
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.294020 electrons x Angstroem
Tr[quadrupol] -14393.961139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002529 eV
added-field ion interaction -10.415910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53009E+00 rms(broyden)= 0.53009E+00
rms(prec ) = 0.56600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9865
6.8953 2.7981 2.0431 1.5273 1.5273 0.9602 0.9602 0.7100 0.7100 0.6304
0.6304 0.6501 0.1115 0.3869 0.2758 0.2758 0.3128 0.2554 0.2419 0.2129
0.2040 0.1939 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.23387578
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404032.84898522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.58948092
PAW double counting = 61281.93564978 -59657.72724780
entropy T*S EENTRO = -0.02818512
eigenvalues EBANDS = -2249.01068038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29418862 eV
energy without entropy = -411.26600350 energy(sigma->0) = -411.28479358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) : 0.4271248E-01 (-0.5745239E-02)
number of electron 674.0000010 magnetization 31.8725560
augmentation part 199.9547283 magnetization 23.9924272
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.292850 electrons x Angstroem
Tr[quadrupol] -14393.991364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002509 eV
added-field ion interaction -11.248200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47870E+00 rms(broyden)= 0.47869E+00
rms(prec ) = 0.50632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
6.6755 5.4715 1.9958 1.5071 1.5071 1.0562 1.0562 0.7455 0.7455 0.6735
0.6735 0.6220 0.5102 0.1115 0.3469 0.2759 0.2759 0.3015 0.2569 0.2401
0.2120 0.2039 0.1797 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.40160602
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404038.28097636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78013821
PAW double counting = 61327.81842555 -59703.97477917
entropy T*S EENTRO = -0.01570608
eigenvalues EBANDS = -2242.54208773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25147614 eV
energy without entropy = -411.23577006 energy(sigma->0) = -411.24624078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12702
total energy-change (2. order) : 0.7419706E-01 (-0.1378940E-01)
number of electron 674.0000010 magnetization 31.5775761
augmentation part 199.9761314 magnetization 22.0203889
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.292712 electrons x Angstroem
Tr[quadrupol] -14393.958381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002507 eV
added-field ion interaction -12.116259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58126E+00 rms(broyden)= 0.58126E+00
rms(prec ) = 0.59897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0205
6.7729 4.9761 1.9954 1.5042 1.5042 1.0499 1.0499 0.7471 0.7471 0.6763
0.6763 0.6275 0.5091 0.1115 0.3460 0.2759 0.2759 0.3015 0.2567 0.2401
0.2120 0.2039 0.1794 0.1742 0.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.53354920
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404038.03810417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20014612
PAW double counting = 61392.07979054 -59769.03574453
entropy T*S EENTRO = -0.00908114
eigenvalues EBANDS = -2241.46973851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17727908 eV
energy without entropy = -411.16819794 energy(sigma->0) = -411.17425203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) :-0.1187278E+00 (-0.4391906E-03)
number of electron 674.0000010 magnetization 20.5767730
augmentation part 199.9755346 magnetization 11.0981011
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.291977 electrons x Angstroem
Tr[quadrupol] -14393.954203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002494 eV
added-field ion interaction -12.085823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57227E+00 rms(broyden)= 0.57227E+00
rms(prec ) = 0.59009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0411
8.6420 2.0505 2.0505 1.9853 1.5338 1.5338 1.1337 1.1337 0.8250 0.8250
0.6547 0.6547 0.5812 0.5812 0.1115 0.3631 0.2759 0.2759 0.3085 0.2862
0.2547 0.2406 0.2120 0.2039 0.1783 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.56399755
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -404037.65741383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.06318420
PAW double counting = 61388.84927089 -59765.76698895
entropy T*S EENTRO = -0.00897464
eigenvalues EBANDS = -2241.90098550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29600687 eV
energy without entropy = -411.28703223 energy(sigma->0) = -411.29301532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16520
total energy-change (2. order) :-0.7522073E+00 (-0.6144898E-01)
number of electron 674.0000010 magnetization 13.2786127
augmentation part 200.0244218 magnetization 8.0752988
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.245997 electrons x Angstroem
Tr[quadrupol] -14393.312596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001770 eV
added-field ion interaction -9.448617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51051E+00 rms(broyden)= 0.51048E+00
rms(prec ) = 0.51906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
11.9776 2.3816 2.3816 2.0083 1.5363 1.5363 1.2310 1.2310 0.7880 0.7880
0.6767 0.6767 0.6095 0.6095 0.4507 0.1115 0.3418 0.2759 0.2759 0.3042
0.2585 0.2585 0.2397 0.2120 0.2039 0.1785 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.20192684
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403993.99611518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79619761
PAW double counting = 61271.61681941 -59648.51205070
entropy T*S EENTRO = -0.03192570
eigenvalues EBANDS = -2287.68496987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04821418 eV
energy without entropy = -412.01628848 energy(sigma->0) = -412.03757228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15925
total energy-change (2. order) : 0.9678211E-01 (-0.2442037E-01)
number of electron 674.0000010 magnetization 6.7532346
augmentation part 200.0466565 magnetization 4.6563779
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.214192 electrons x Angstroem
Tr[quadrupol] -14392.630139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001342 eV
added-field ion interaction -8.226989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53082E+00 rms(broyden)= 0.53080E+00
rms(prec ) = 0.54068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
15.6827 2.3642 2.3642 2.0425 1.5720 1.5720 1.2410 1.2410 0.7510 0.7510
0.6797 0.6797 0.6417 0.6417 0.4845 0.1115 0.2759 0.2759 0.3353 0.3071
0.2891 0.2628 0.2377 0.2040 0.2123 0.2209 0.1783 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.42398396
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403958.30000553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64822818
PAW double counting = 61204.54082507 -59581.59531606
entropy T*S EENTRO = -0.00163474
eigenvalues EBANDS = -2324.22941636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.95143207 eV
energy without entropy = -411.94979733 energy(sigma->0) = -411.95088715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15196
total energy-change (2. order) :-0.7139978E+00 (-0.1616971E-01)
number of electron 674.0000010 magnetization 5.1303355
augmentation part 200.0722647 magnetization 4.0928684
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.192994 electrons x Angstroem
Tr[quadrupol] -14392.130160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001090 eV
added-field ion interaction -4.533709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33333E+00 rms(broyden)= 0.33332E+00
rms(prec ) = 0.34244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
16.2030 2.3501 2.3501 2.0444 1.5888 1.5888 1.2287 1.2287 0.7371 0.7371
0.6907 0.6907 0.6129 0.6129 0.4673 0.1115 0.2759 0.2759 0.3203 0.3203
0.3091 0.2752 0.2424 0.2424 0.2040 0.2121 0.1777 0.1739 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.11751628
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403932.51016838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82195379
PAW double counting = 61154.28603214 -59531.31370010
entropy T*S EENTRO = 0.01412172
eigenvalues EBANDS = -2353.64308873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66542986 eV
energy without entropy = -412.67955158 energy(sigma->0) = -412.67013710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11519
total energy-change (2. order) :-0.4974754E+00 (-0.1784843E-02)
number of electron 674.0000010 magnetization 5.7419227
augmentation part 200.0818765 magnetization 4.9510724
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.190485 electrons x Angstroem
Tr[quadrupol] -14391.932940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001062 eV
added-field ion interaction -4.474769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28217E+00 rms(broyden)= 0.28217E+00
rms(prec ) = 0.28858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
15.9618 2.3732 2.3732 2.0261 1.6008 1.6008 1.2210 1.2210 0.7201 0.7201
0.7708 0.6225 0.6225 0.6150 0.4067 0.4067 0.4465 0.1115 0.2759 0.2759
0.3266 0.2971 0.2638 0.2638 0.2390 0.2120 0.2039 0.1741 0.1778 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17648371
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403924.26250120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28195453
PAW double counting = 61149.94257299 -59527.01317815
entropy T*S EENTRO = 0.00708112
eigenvalues EBANDS = -2361.85722172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.16290529 eV
energy without entropy = -413.16998641 energy(sigma->0) = -413.16526566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) :-0.1355720E+00 (-0.3140873E-03)
number of electron 674.0000010 magnetization 5.0652303
augmentation part 200.0830483 magnetization 4.1986708
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.189526 electrons x Angstroem
Tr[quadrupol] -14391.903252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001051 eV
added-field ion interaction -4.452238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26738E+00 rms(broyden)= 0.26738E+00
rms(prec ) = 0.27349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
18.2845 2.4286 2.4286 1.8491 1.8491 1.7573 1.2475 1.2475 0.9705 0.9705
0.6949 0.6949 0.6738 0.6738 0.6584 0.6584 0.4816 0.1115 0.3550 0.2759
0.2759 0.3237 0.3038 0.2556 0.2519 0.2404 0.2039 0.2120 0.1784 0.1735
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.19902606
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403923.28825371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13222260
PAW double counting = 61165.51415088 -59542.70780338
entropy T*S EENTRO = 0.00876176
eigenvalues EBANDS = -2362.71848491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29847728 eV
energy without entropy = -413.30723904 energy(sigma->0) = -413.30139786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14567
total energy-change (2. order) :-0.9170381E+00 (-0.4679231E-02)
number of electron 674.0000010 magnetization 2.6410546
augmentation part 200.1298439 magnetization 1.9656885
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.150257 electrons x Angstroem
Tr[quadrupol] -14391.110602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000660 eV
added-field ion interaction -3.529749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18054E+00 rms(broyden)= 0.18054E+00
rms(prec ) = 0.18642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
20.6641 2.1909 2.1909 2.1503 2.1503 1.5668 1.3718 1.3718 0.9983 0.9983
0.7414 0.7414 0.6488 0.6488 0.6454 0.6454 0.5643 0.4465 0.1115 0.3572
0.2759 0.2759 0.3077 0.2878 0.2539 0.2539 0.2400 0.2120 0.2039 0.1784
0.1735 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12190559
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403892.71236560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92717425
PAW double counting = 61239.13563996 -59617.38467085
entropy T*S EENTRO = 0.00584500
eigenvalues EBANDS = -2392.87094711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21551533 eV
energy without entropy = -414.22136033 energy(sigma->0) = -414.21746367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14037
total energy-change (2. order) :-0.5502459E+00 (-0.3494278E-02)
number of electron 674.0000010 magnetization 1.4539424
augmentation part 200.1638914 magnetization 1.2325351
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.127228 electrons x Angstroem
Tr[quadrupol] -14390.521949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction -1.470373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10765E+00 rms(broyden)= 0.10764E+00
rms(prec ) = 0.11409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
21.4470 2.0965 2.0965 2.2377 2.2377 1.5669 1.4497 1.4497 1.0580 1.0580
0.8116 0.8116 0.6524 0.6524 0.6618 0.6372 0.6372 0.4397 0.1115 0.3688
0.2759 0.2759 0.3119 0.3119 0.2905 0.2573 0.2504 0.2406 0.2120 0.2039
0.1784 0.1735 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18146834
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403867.03444385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19927804
PAW double counting = 61252.36032223 -59630.99928597
entropy T*S EENTRO = -0.00184763
eigenvalues EBANDS = -2420.03315583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76576125 eV
energy without entropy = -414.76391362 energy(sigma->0) = -414.76514537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12668
total energy-change (2. order) :-0.5459326E+00 (-0.1816769E-02)
number of electron 674.0000010 magnetization 1.4911445
augmentation part 200.1727836 magnetization 1.4841962
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.086523 electrons x Angstroem
Tr[quadrupol] -14389.784189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction -3.581465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83209E-01 rms(broyden)= 0.83206E-01
rms(prec ) = 0.89693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
21.6009 2.3351 2.3351 2.0577 2.0577 1.5405 1.5405 1.5153 1.1176 1.1176
0.8375 0.8375 0.6614 0.6614 0.6632 0.6236 0.6236 0.5393 0.5393 0.1115
0.3587 0.2759 0.2759 0.3268 0.3028 0.2746 0.2523 0.2523 0.2402 0.2120
0.2039 0.1784 0.1735 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07063102
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403848.73370749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59134611
PAW double counting = 61253.02389296 -59631.66856775
entropy T*S EENTRO = -0.00267954
eigenvalues EBANDS = -2436.15451258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31169384 eV
energy without entropy = -415.30901431 energy(sigma->0) = -415.31080066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11918
total energy-change (2. order) :-0.3540519E+00 (-0.1329623E-02)
number of electron 674.0000010 magnetization 1.2671815
augmentation part 200.1723557 magnetization 1.2393847
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.065292 electrons x Angstroem
Tr[quadrupol] -14389.326666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction -3.676662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72791E-01 rms(broyden)= 0.72789E-01
rms(prec ) = 0.81769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
22.1173 2.6391 2.6391 2.0368 2.0368 1.3847 1.3847 1.4294 1.4294 1.0506
0.8969 0.8969 0.7594 0.7594 0.6537 0.6537 0.6403 0.6403 0.4897 0.1115
0.3744 0.3663 0.2759 0.2759 0.3081 0.2903 0.2630 0.2561 0.2405 0.2477
0.2039 0.2120 0.1784 0.1735 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97552766
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403836.30443891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21677496
PAW double counting = 61261.31116059 -59639.93228633
entropy T*S EENTRO = -0.00279449
eigenvalues EBANDS = -2448.49159267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66574577 eV
energy without entropy = -415.66295128 energy(sigma->0) = -415.66481428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12917
total energy-change (2. order) : 0.1146786E-01 (-0.2635523E-02)
number of electron 674.0000010 magnetization 0.8456711
augmentation part 200.1772694 magnetization 0.8463473
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.054034 electrons x Angstroem
Tr[quadrupol] -14388.523140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -3.042712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72751E-01 rms(broyden)= 0.72749E-01
rms(prec ) = 0.75312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
22.6217 2.6792 2.6792 2.0437 2.0437 1.6982 1.6982 1.3528 1.3528 0.9534
0.9534 0.9311 0.7942 0.7942 0.6498 0.6498 0.6297 0.5912 0.5912 0.4674
0.1115 0.3672 0.2759 0.2759 0.3303 0.3057 0.2875 0.2039 0.2120 0.2542
0.2542 0.2404 0.2459 0.1784 0.1735 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60951739
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403812.62980010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17258155
PAW double counting = 61273.44452817 -59652.05901046
entropy T*S EENTRO = -0.00273300
eigenvalues EBANDS = -2472.75126488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65427791 eV
energy without entropy = -415.65154491 energy(sigma->0) = -415.65336691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.4395333E-01 (-0.7256578E-03)
number of electron 674.0000010 magnetization 0.5296548
augmentation part 200.1795093 magnetization 0.5917985
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.048129 electrons x Angstroem
Tr[quadrupol] -14388.145768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -2.710175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66351E-01 rms(broyden)= 0.66350E-01
rms(prec ) = 0.68761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
22.9356 2.7737 2.7737 2.3477 2.0567 2.0567 1.3942 1.3942 1.3813 1.0018
1.0018 0.9374 0.8343 0.8343 0.6650 0.6650 0.6282 0.6282 0.6413 0.4743
0.4164 0.1115 0.3619 0.2759 0.2759 0.3184 0.3040 0.2862 0.2039 0.2120
0.2531 0.2531 0.2405 0.2440 0.1784 0.1735 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.94207153
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403800.78691992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11353755
PAW double counting = 61265.18890117 -59643.66859379
entropy T*S EENTRO = -0.00219830
eigenvalues EBANDS = -2485.04693290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69823124 eV
energy without entropy = -415.69603294 energy(sigma->0) = -415.69749847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11606
total energy-change (2. order) :-0.1468646E+00 (-0.8201793E-03)
number of electron 674.0000010 magnetization 0.3245844
augmentation part 200.1776940 magnetization 0.4096722
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.050109 electrons x Angstroem
Tr[quadrupol] -14387.796450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -2.821685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60415E-01 rms(broyden)= 0.60415E-01
rms(prec ) = 0.66304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
23.1424 3.4397 2.4347 2.4347 2.0684 2.0684 1.4703 1.4703 1.5361 1.0675
1.0675 0.8490 0.8490 0.7756 0.7110 0.7110 0.6715 0.6715 0.6194 0.6194
0.4633 0.1115 0.3713 0.3526 0.2759 0.2759 0.3116 0.2962 0.2810 0.2039
0.2120 0.2526 0.2526 0.2414 0.2414 0.1784 0.1735 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83055642
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403790.17753739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97007562
PAW double counting = 61250.60588823 -59628.85991545
entropy T*S EENTRO = -0.00131204
eigenvalues EBANDS = -2495.77475467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84509585 eV
energy without entropy = -415.84378381 energy(sigma->0) = -415.84465850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12035
total energy-change (2. order) :-0.9893333E-01 (-0.1035234E-02)
number of electron 674.0000010 magnetization 0.2956276
augmentation part 200.1757198 magnetization 0.3802249
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.062770 electrons x Angstroem
Tr[quadrupol] -14387.319083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction -3.347359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52856E-01 rms(broyden)= 0.52855E-01
rms(prec ) = 0.57792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
23.2018 4.3411 2.0605 2.0605 2.2317 2.2317 1.8363 1.4307 1.4307 1.1196
1.1196 0.8557 0.8557 0.8145 0.8145 0.6707 0.6707 0.6914 0.6339 0.6339
0.4745 0.1115 0.3998 0.3569 0.2759 0.2759 0.3240 0.3008 0.2866 0.2039
0.2120 0.2586 0.2586 0.2495 0.2405 0.2393 0.1784 0.1735 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30483990
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403776.20993964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84837348
PAW double counting = 61248.82130849 -59626.97568075
entropy T*S EENTRO = -0.00100166
eigenvalues EBANDS = -2509.29383242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94402918 eV
energy without entropy = -415.94302751 energy(sigma->0) = -415.94369529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.6314633E-01 (-0.3756057E-03)
number of electron 674.0000010 magnetization 0.2595142
augmentation part 200.1739734 magnetization 0.3208612
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.073062 electrons x Angstroem
Tr[quadrupol] -14387.078143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction -3.678241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44972E-01 rms(broyden)= 0.44971E-01
rms(prec ) = 0.52399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
23.2745 5.4646 2.4308 2.4308 2.0499 2.0499 2.0060 1.3705 1.3705 1.1253
1.1253 0.9302 0.9302 0.8401 0.8401 0.6708 0.6708 0.6801 0.6334 0.6334
0.5173 0.4427 0.1115 0.3559 0.3559 0.2759 0.2759 0.3075 0.2972 0.2825
0.2039 0.2120 0.2540 0.2514 0.2410 0.2421 0.1784 0.1735 0.1684 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97391783
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403768.84321734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76582923
PAW double counting = 61251.12713284 -59629.26680647
entropy T*S EENTRO = -0.00135726
eigenvalues EBANDS = -2516.32457775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00717551 eV
energy without entropy = -416.00581825 energy(sigma->0) = -416.00672309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11555
total energy-change (2. order) :-0.8400282E-01 (-0.4146259E-03)
number of electron 674.0000010 magnetization 0.1764857
augmentation part 200.1732157 magnetization 0.2085164
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.084089 electrons x Angstroem
Tr[quadrupol] -14386.875663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction -3.982461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30371E-01 rms(broyden)= 0.30371E-01
rms(prec ) = 0.37518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
23.3584 6.0882 2.5285 2.5285 2.0489 2.0489 1.9836 1.3778 1.3778 1.1704
1.1704 0.9528 0.9528 0.8350 0.8350 0.6748 0.6748 0.6842 0.6235 0.6235
0.4932 0.4932 0.4457 0.1115 0.3767 0.2759 0.2759 0.3437 0.3084 0.2964
0.2800 0.2039 0.2120 0.2530 0.2530 0.2412 0.2412 0.1784 0.1735 0.1684
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66964666
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403762.48791870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65848186
PAW double counting = 61254.43666943 -59632.58976462
entropy T*S EENTRO = -0.00149107
eigenvalues EBANDS = -2522.33870530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09117832 eV
energy without entropy = -416.08968725 energy(sigma->0) = -416.09068130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10786
total energy-change (2. order) :-0.6301880E-01 (-0.1170693E-03)
number of electron 674.0000010 magnetization -0.0110600
augmentation part 200.1729454 magnetization 0.0166054
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.089429 electrons x Angstroem
Tr[quadrupol] -14386.823536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -4.235392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20050E-01 rms(broyden)= 0.20049E-01
rms(prec ) = 0.24034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
23.4361 7.8561 2.6534 2.6534 2.0479 2.0479 1.8703 1.3858 1.3858 1.4295
1.4295 0.9676 0.9676 0.8376 0.8376 0.6797 0.6797 0.7040 0.7040 0.6580
0.6531 0.6531 0.4531 0.1115 0.3814 0.3590 0.2759 0.2759 0.3276 0.3053
0.2943 0.2782 0.2039 0.2120 0.2529 0.2529 0.2412 0.2412 0.1784 0.1735
0.1684 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.41668873
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403761.06770041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59027035
PAW double counting = 61254.79133901 -59632.95408125
entropy T*S EENTRO = -0.00166656
eigenvalues EBANDS = -2523.49095040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15419712 eV
energy without entropy = -416.15253056 energy(sigma->0) = -416.15364160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) :-0.1302461E+00 (-0.2569485E-03)
number of electron 674.0000010 magnetization -0.0750625
augmentation part 200.1727035 magnetization -0.0373019
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.105416 electrons x Angstroem
Tr[quadrupol] -14386.769444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -4.677998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17785E-01 rms(broyden)= 0.17784E-01
rms(prec ) = 0.21066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4927
23.4629 9.3367 2.7377 2.7377 2.0485 2.0485 1.8537 1.8537 1.3895 1.3895
1.2490 0.9703 0.9703 0.8391 0.8391 0.7938 0.7938 0.6742 0.6742 0.6426
0.6426 0.6185 0.5080 0.4394 0.1115 0.3643 0.3643 0.2759 0.2759 0.3156
0.2988 0.2988 0.2772 0.2039 0.2120 0.2529 0.2529 0.2412 0.2412 0.1784
0.1735 0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.97399124
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403759.91053764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46202214
PAW double counting = 61257.62305360 -59635.83265899
entropy T*S EENTRO = -0.00197393
eigenvalues EBANDS = -2524.16024306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28444323 eV
energy without entropy = -416.28246930 energy(sigma->0) = -416.28378526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11013
total energy-change (2. order) :-0.6785924E-01 (-0.9199604E-04)
number of electron 674.0000010 magnetization -0.0851605
augmentation part 200.1736741 magnetization -0.0471367
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.115492 electrons x Angstroem
Tr[quadrupol] -14386.765337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction -4.780574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12501E-01 rms(broyden)= 0.12500E-01
rms(prec ) = 0.14231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
23.3832 10.5800 2.6963 2.6963 2.0501 2.0501 2.0112 2.0112 1.3929 1.3929
1.1621 0.9685 0.9685 0.9386 0.9386 0.8388 0.8388 0.6766 0.6766 0.6412
0.6412 0.6126 0.6126 0.4527 0.1115 0.3703 0.3703 0.2759 0.2759 0.3268
0.3051 0.2995 0.2824 0.2039 0.2120 0.2711 0.2530 0.2530 0.2412 0.2412
0.1784 0.1735 0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.87135045
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403759.63863561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39909507
PAW double counting = 61257.53158372 -59635.74831546
entropy T*S EENTRO = -0.00196754
eigenvalues EBANDS = -2524.32731652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35230248 eV
energy without entropy = -416.35033494 energy(sigma->0) = -416.35164663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.3064982E-01 (-0.5259501E-04)
number of electron 674.0000010 magnetization -0.0514675
augmentation part 200.1742965 magnetization -0.0202881
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.123717 electrons x Angstroem
Tr[quadrupol] -14386.795259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction -4.751890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90386E-02 rms(broyden)= 0.90381E-02
rms(prec ) = 0.95659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
23.2406 11.1605 2.6339 1.8524 1.8524 2.1074 1.6533 1.6533 1.4614 1.4614
0.8348 0.8348 0.8694 0.8694 0.8393 0.5579 0.5579 0.6107 0.6107 0.5212
0.4130 0.3561 0.3465 0.3465 0.1590 0.1680 0.1663 0.1741 0.1785 0.2001
0.2115 0.3101 0.3026 0.2959 0.2805 0.2404 0.2529 0.2529 0.2521 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.89997646
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403760.18073855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37725682
PAW double counting = 61255.80676963 -59634.01064211
entropy T*S EENTRO = -0.00185816
eigenvalues EBANDS = -2523.83561980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38295229 eV
energy without entropy = -416.38109413 energy(sigma->0) = -416.38233291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9932
total energy-change (2. order) :-0.5548277E-02 (-0.1351727E-04)
number of electron 674.0000010 magnetization -0.0200070
augmentation part 200.1746282 magnetization 0.0040988
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.126126 electrons x Angstroem
Tr[quadrupol] -14386.804080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -4.844439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64533E-02 rms(broyden)= 0.64531E-02
rms(prec ) = 0.69274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
23.2064 11.4420 2.4663 2.4663 1.8500 1.8500 1.6802 1.6802 1.4606 1.4606
1.1529 0.8414 0.8414 0.8242 0.8242 0.5823 0.5823 0.5920 0.5920 0.5804
0.4199 0.1457 0.3816 0.3493 0.3493 0.3453 0.3054 0.3026 0.3026 0.1681
0.1663 0.1740 0.1785 0.2003 0.2116 0.2785 0.2518 0.2518 0.2412 0.2449
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.80741019
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403760.63936897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37369946
PAW double counting = 61257.18053029 -59635.40870153
entropy T*S EENTRO = -0.00188890
eigenvalues EBANDS = -2523.26208453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38850057 eV
energy without entropy = -416.38661167 energy(sigma->0) = -416.38787094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9215
total energy-change (2. order) :-0.4038350E-02 (-0.1014349E-04)
number of electron 674.0000010 magnetization 0.0007389
augmentation part 200.1746014 magnetization 0.0157345
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.131321 electrons x Angstroem
Tr[quadrupol] -14386.831085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000505 eV
added-field ion interaction -5.043956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42148E-02 rms(broyden)= 0.42145E-02
rms(prec ) = 0.47645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
23.1285 11.7027 2.5708 2.5708 1.8312 1.8312 1.6991 1.6991 1.4781 1.4781
1.2874 0.8585 0.8585 0.8613 0.8613 0.6396 0.6396 0.5500 0.5500 0.5890
0.5692 0.4176 0.3617 0.3439 0.3439 0.1664 0.1664 0.1663 0.1741 0.1787
0.1989 0.3298 0.2114 0.3081 0.2991 0.2991 0.2771 0.2414 0.2508 0.2485
0.2485 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.60785407
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403761.78789764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37544577
PAW double counting = 61256.73358563 -59634.97033664
entropy T*S EENTRO = -0.00192779
eigenvalues EBANDS = -2521.91116575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39253892 eV
energy without entropy = -416.39061113 energy(sigma->0) = -416.39189632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8777
total energy-change (2. order) :-0.3162280E-02 (-0.6501659E-05)
number of electron 674.0000010 magnetization 0.0056473
augmentation part 200.1738283 magnetization 0.0121933
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.136884 electrons x Angstroem
Tr[quadrupol] -14386.881403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction -4.849235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41787E-02 rms(broyden)= 0.41784E-02
rms(prec ) = 0.55838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
23.0860 11.8813 2.6627 2.5905 1.8355 1.8355 1.6691 1.6691 1.5796 1.5796
1.2244 0.8684 0.8684 0.9396 0.9396 0.6915 0.6915 0.5570 0.5570 0.5909
0.5909 0.4577 0.3960 0.3542 0.3468 0.3468 0.1661 0.1661 0.1663 0.1740
0.1787 0.1989 0.2114 0.3182 0.3027 0.2995 0.2924 0.2761 0.2512 0.2485
0.2485 0.2414 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.80253118
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403763.05733205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37949654
PAW double counting = 61255.82491256 -59634.06195294
entropy T*S EENTRO = -0.00195920
eigenvalues EBANDS = -2520.84330072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39570120 eV
energy without entropy = -416.39374200 energy(sigma->0) = -416.39504813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7704
total energy-change (2. order) :-0.2120417E-02 (-0.2977675E-05)
number of electron 674.0000010 magnetization 0.0062225
augmentation part 200.1731929 magnetization 0.0088620
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.140139 electrons x Angstroem
Tr[quadrupol] -14386.921826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000575 eV
added-field ion interaction -4.546408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32386E-02 rms(broyden)= 0.32384E-02
rms(prec ) = 0.43439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5096
23.1068 12.0452 3.0506 2.4966 1.8299 1.8299 2.0301 1.6287 1.6287 1.4616
1.2346 1.2346 0.8594 0.8594 0.8947 0.8947 0.5644 0.5644 0.6510 0.6040
0.6040 0.5778 0.4040 0.1672 0.1672 0.1664 0.1742 0.1788 0.3643 0.3552
0.3490 0.3404 0.1984 0.2111 0.3050 0.3050 0.3015 0.2792 0.2711 0.2412
0.2515 0.2430 0.2484 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.10533181
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403763.86979872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38172902
PAW double counting = 61255.13950262 -59633.37494569
entropy T*S EENTRO = -0.00196584
eigenvalues EBANDS = -2520.33957823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39782162 eV
energy without entropy = -416.39585577 energy(sigma->0) = -416.39716634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7345
total energy-change (2. order) :-0.1729108E-02 (-0.2150760E-05)
number of electron 674.0000010 magnetization 0.0023488
augmentation part 200.1729513 magnetization 0.0033673
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.142829 electrons x Angstroem
Tr[quadrupol] -14386.959974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000597 eV
added-field ion interaction -4.207553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22005E-02 rms(broyden)= 0.22002E-02
rms(prec ) = 0.26261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
16.8379 12.0313 2.9676 2.5285 1.7332 1.7332 2.1603 1.6391 1.1896 0.9705
0.9705 1.0061 0.7990 0.7990 0.6944 0.6148 0.6148 0.4960 0.4960 0.5039
0.4044 0.3845 0.3845 0.1503 0.1666 0.1666 0.1784 0.1737 0.3453 0.3278
0.2133 0.3052 0.2936 0.2803 0.2739 0.2649 0.2358 0.2501 0.2435 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.44416510
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403764.59035127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38308516
PAW double counting = 61254.46385067 -59632.69801899
entropy T*S EENTRO = -0.00196530
eigenvalues EBANDS = -2519.96221950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39955072 eV
energy without entropy = -416.39758542 energy(sigma->0) = -416.39889562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6612
total energy-change (2. order) :-0.6857162E-03 (-0.1038913E-05)
number of electron 674.0000010 magnetization -0.0075402
augmentation part 200.1726501 magnetization -0.0056159
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.144367 electrons x Angstroem
Tr[quadrupol] -14387.017013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000610 eV
added-field ion interaction -3.391381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13206E-02 rms(broyden)= 0.13201E-02
rms(prec ) = 0.14370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3997
16.8149 12.0939 3.1410 2.6519 2.2142 1.7797 1.7797 1.6110 1.6110 0.9982
0.9982 0.9448 0.7719 0.7719 0.7146 0.7146 0.5913 0.5480 0.5480 0.4400
0.4400 0.3885 0.3885 0.1431 0.3735 0.1667 0.1667 0.1784 0.1737 0.3341
0.2131 0.3147 0.2925 0.2925 0.2745 0.2777 0.2354 0.2565 0.2419 0.2436
0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26032359
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403765.16724515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38510176
PAW double counting = 61254.35601756 -59632.58916011
entropy T*S EENTRO = -0.00195757
eigenvalues EBANDS = -2520.20521995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40023644 eV
energy without entropy = -416.39827887 energy(sigma->0) = -416.39958392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6652
total energy-change (2. order) :-0.8494161E-03 (-0.7300793E-06)
number of electron 674.0000010 magnetization -0.0247734
augmentation part 200.1725135 magnetization -0.0209902
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.147435 electrons x Angstroem
Tr[quadrupol] -14386.754282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000636 eV
added-field ion interaction -8.742093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19732E-02 rms(broyden)= 0.19729E-02
rms(prec ) = 0.26319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
16.5726 12.0388 3.2813 2.6629 2.2728 1.8181 1.8181 1.6545 1.6545 1.0479
1.0479 0.9307 0.7873 0.7873 0.7737 0.7737 0.5832 0.5832 0.5700 0.4519
0.4519 0.1099 0.4174 0.3821 0.3821 0.3596 0.1662 0.1677 0.1737 0.1783
0.3353 0.2135 0.3097 0.2920 0.2920 0.2764 0.2744 0.2366 0.2559 0.2513
0.2422 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.90958607
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403765.56877585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38550898
PAW double counting = 61254.05713888 -59632.29008876
entropy T*S EENTRO = -0.00195934
eigenvalues EBANDS = -2514.45439925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40108586 eV
energy without entropy = -416.39912652 energy(sigma->0) = -416.40043275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6512
total energy-change (2. order) :-0.5541195E-03 (-0.4158675E-06)
number of electron 674.0000010 magnetization -0.0283304
augmentation part 200.1725714 magnetization -0.0212681
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.149456 electrons x Angstroem
Tr[quadrupol] -14386.642266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000653 eV
added-field ion interaction -11.091515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23715E-02 rms(broyden)= 0.23713E-02
rms(prec ) = 0.31664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
16.6343 12.0110 3.6835 2.5982 1.8290 1.8290 2.3024 1.6799 1.6799 1.1224
1.0282 1.0282 0.7741 0.7741 0.8945 0.8945 0.5611 0.5611 0.5592 0.5177
0.5177 0.1075 0.4088 0.4088 0.3768 0.3768 0.1677 0.1662 0.1783 0.1737
0.3390 0.3317 0.2139 0.2945 0.2945 0.2854 0.2773 0.2722 0.2370 0.2543
0.2507 0.2409 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.56014583
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403765.72605334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38532842
PAW double counting = 61253.89389253 -59632.12684741
entropy T*S EENTRO = -0.00195545
eigenvalues EBANDS = -2511.94805397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40163998 eV
energy without entropy = -416.39968452 energy(sigma->0) = -416.40098816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4655
total energy-change (2. order) :-0.3324729E-03 (-0.2376444E-06)
number of electron 674.0000010 magnetization -0.0122974
augmentation part 200.1725947 magnetization -0.0047420
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.150281 electrons x Angstroem
Tr[quadrupol] -14386.600852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000661 eV
added-field ion interaction -12.049511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15931E-02 rms(broyden)= 0.15928E-02
rms(prec ) = 0.17467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
17.4857 12.1121 4.1558 2.6626 1.7320 1.7320 2.0694 1.9071 1.8394 1.0687
1.0687 1.1183 1.1183 0.7846 0.7846 0.7170 0.7170 0.5442 0.5442 0.5625
0.5625 0.0774 0.4616 0.4231 0.3879 0.3760 0.3760 0.1662 0.1684 0.1783
0.1735 0.3410 0.3308 0.2138 0.2971 0.2971 0.2704 0.2757 0.2789 0.2370
0.2498 0.2472 0.2404 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.60214315
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403765.91364378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38572128
PAW double counting = 61253.87875478 -59632.11236097
entropy T*S EENTRO = -0.00195090
eigenvalues EBANDS = -2510.80253943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40197245 eV
energy without entropy = -416.40002154 energy(sigma->0) = -416.40132215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6416
total energy-change (2. order) :-0.1818675E-03 (-0.4039817E-06)
number of electron 674.0000010 magnetization -0.0134304
augmentation part 200.1725669 magnetization -0.0092814
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.150471 electrons x Angstroem
Tr[quadrupol] -14386.628363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000662 eV
added-field ion interaction -11.615800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11216E-02 rms(broyden)= 0.11210E-02
rms(prec ) = 0.14440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
11.8359 11.8359 3.9004 2.6214 1.7447 1.7447 2.1840 1.7290 1.3856 0.8947
0.8947 0.9529 0.9140 0.6824 0.6824 0.7143 0.6126 0.6126 0.5952 0.0545
0.5025 0.3755 0.3755 0.3799 0.1780 0.1663 0.1684 0.1734 0.3452 0.3323
0.3188 0.3052 0.2291 0.2913 0.2793 0.2710 0.2516 0.2477 0.2417 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.03585243
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403766.17663979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38661629
PAW double counting = 61253.99676823 -59632.23175637
entropy T*S EENTRO = -0.00194987
eigenvalues EBANDS = -2510.97294866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40215432 eV
energy without entropy = -416.40020445 energy(sigma->0) = -416.40150436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3005
total energy-change (2. order) :-0.5071946E-04 (-0.3197460E-07)
number of electron 674.0000010 magnetization -0.0077491
augmentation part 200.1726088 magnetization -0.0032521
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.150437 electrons x Angstroem
Tr[quadrupol] -14386.626827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000662 eV
added-field ion interaction -11.613227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83229E-03 rms(broyden)= 0.83166E-03
rms(prec ) = 0.94238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
11.8487 11.8487 4.0114 2.6220 2.2475 1.6754 1.6754 1.7301 1.3931 0.9813
0.9813 1.0269 0.6760 0.6760 0.8303 0.8303 0.6715 0.6126 0.6126 0.0591
0.5637 0.4996 0.1782 0.1734 0.1663 0.1684 0.3790 0.3584 0.3584 0.3488
0.3324 0.2264 0.3165 0.3052 0.2919 0.2784 0.2715 0.2507 0.2484 0.2409
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.03842520
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403766.17788587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38637852
PAW double counting = 61253.96271133 -59632.19765716
entropy T*S EENTRO = -0.00194956
eigenvalues EBANDS = -2510.97413090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40220504 eV
energy without entropy = -416.40025547 energy(sigma->0) = -416.40155518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3232
total energy-change (2. order) :-0.8849663E-04 (-0.4528751E-07)
number of electron 674.0000010 magnetization -0.0029079
augmentation part 200.1725990 magnetization 0.0000718
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.150298 electrons x Angstroem
Tr[quadrupol] -14386.648736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000661 eV
added-field ion interaction -11.154052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73270E-03 rms(broyden)= 0.73198E-03
rms(prec ) = 0.92564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
11.8383 11.8383 4.1273 2.6210 2.3328 1.6782 1.6782 1.7968 1.3981 1.2440
1.2440 0.6928 0.6928 0.9032 0.8411 0.8411 0.7100 0.6112 0.6112 0.6213
0.5329 0.0630 0.4490 0.3838 0.3583 0.3583 0.1780 0.1663 0.1686 0.1734
0.3485 0.3326 0.3061 0.3054 0.2226 0.2811 0.2744 0.2680 0.2516 0.2480
0.2409 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.49760171
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403766.23640857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38646482
PAW double counting = 61253.94057926 -59632.17522670
entropy T*S EENTRO = -0.00195046
eigenvalues EBANDS = -2511.37525702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40229353 eV
energy without entropy = -416.40034308 energy(sigma->0) = -416.40164338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4242
total energy-change (2. order) :-0.1359809E-03 (-0.1223655E-06)
number of electron 674.0000010 magnetization -0.0024398
augmentation part 200.1725593 magnetization -0.0008163
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.150198 electrons x Angstroem
Tr[quadrupol] -14386.669226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000660 eV
added-field ion interaction -10.698471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44810E-03 rms(broyden)= 0.44693E-03
rms(prec ) = 0.55542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
11.8629 11.8629 4.2725 2.6175 2.4340 1.6701 1.6701 1.8810 1.5020 1.5020
1.4097 0.7002 0.7002 0.8918 0.8152 0.8152 0.7208 0.6611 0.6175 0.6175
0.0657 0.5423 0.4747 0.1780 0.1734 0.1685 0.1662 0.4070 0.3787 0.3585
0.3585 0.3480 0.3324 0.2226 0.3086 0.3048 0.2815 0.2748 0.2685 0.2515
0.2481 0.2409 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.95318385
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403766.28894743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38653019
PAW double counting = 61253.90857273 -59632.14264404
entropy T*S EENTRO = -0.00195009
eigenvalues EBANDS = -2511.77907813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40242951 eV
energy without entropy = -416.40047942 energy(sigma->0) = -416.40177948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.1492107E-03 (-0.7604104E-07)
number of electron 674.0000010 magnetization -0.0057410
augmentation part 200.1725468 magnetization -0.0045296
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.150036 electrons x Angstroem
Tr[quadrupol] -14386.688440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000659 eV
added-field ion interaction -10.239275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31320E-03 rms(broyden)= 0.31152E-03
rms(prec ) = 0.33353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
11.9833 11.9833 4.6180 2.8815 2.6477 1.6488 1.6488 1.9931 1.5279 1.5279
1.4027 0.8674 0.8674 0.7028 0.7028 0.9004 0.8435 0.7208 0.6052 0.6052
0.6243 0.0653 0.5518 0.4799 0.1779 0.1733 0.1690 0.1662 0.3823 0.3628
0.3628 0.3407 0.3407 0.2200 0.3312 0.3076 0.3046 0.2815 0.2747 0.2682
0.2410 0.2428 0.2515 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.41238144
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403766.29991780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38644828
PAW double counting = 61253.86499136 -59632.09852020
entropy T*S EENTRO = -0.00194992
eigenvalues EBANDS = -2512.22791531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40257872 eV
energy without entropy = -416.40062880 energy(sigma->0) = -416.40192875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3607
total energy-change (2. order) :-0.1674062E-03 (-0.7112536E-07)
number of electron 674.0000010 magnetization -0.0014559
augmentation part 200.1726042 magnetization 0.0002852
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.149572 electrons x Angstroem
Tr[quadrupol] -14386.729935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000654 eV
added-field ion interaction -9.315089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41073E-03 rms(broyden)= 0.40946E-03
rms(prec ) = 0.43724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
12.1297 4.6310 4.6310 3.0323 2.0273 2.0273 1.6232 1.1835 1.1835 1.4109
1.4109 0.9245 0.6641 0.6641 0.8484 0.6721 0.6721 0.6066 0.0483 0.5007
0.5007 0.4274 0.3809 0.3809 0.3930 0.1747 0.1684 0.1662 0.3331 0.3186
0.3051 0.3051 0.2931 0.2748 0.2688 0.2334 0.2504 0.2478 0.2478 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.33657112
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403766.29067726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38614244
PAW double counting = 61253.85659288 -59632.09019286
entropy T*S EENTRO = -0.00194883
eigenvalues EBANDS = -2513.16113705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40274613 eV
energy without entropy = -416.40079730 energy(sigma->0) = -416.40209652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.4405864E-04 (-0.3509148E-07)
number of electron 674.0000010 magnetization -0.0030142
augmentation part 200.1725426 magnetization -0.0023437
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.149450 electrons x Angstroem
Tr[quadrupol] -14386.751056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000653 eV
added-field ion interaction -8.861572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22725E-03 rms(broyden)= 0.22495E-03
rms(prec ) = 0.25457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
12.2143 4.7262 4.7262 3.5480 1.9979 1.9979 2.0258 1.1895 1.1895 1.4245
1.4245 1.0292 0.6665 0.6665 0.8483 0.7033 0.7033 0.6144 0.0467 0.5266
0.5266 0.4748 0.3962 0.3962 0.3934 0.1747 0.1662 0.1686 0.3601 0.2150
0.3332 0.3186 0.3041 0.2956 0.2379 0.2415 0.2506 0.2471 0.2706 0.2775
0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.79008898
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403766.30741414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38624459
PAW double counting = 61253.91947081 -59632.15320705
entropy T*S EENTRO = -0.00194944
eigenvalues EBANDS = -2513.59792735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40279019 eV
energy without entropy = -416.40084075 energy(sigma->0) = -416.40214038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2975
total energy-change (2. order) :-0.5890002E-04 (-0.2877964E-07)
number of electron 674.0000010 magnetization -0.0013473
augmentation part 200.1725448 magnetization -0.0004091
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.149272 electrons x Angstroem
Tr[quadrupol] -14386.772176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction -8.405699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29961E-03 rms(broyden)= 0.29787E-03
rms(prec ) = 0.35515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
12.2800 4.7078 4.7078 4.0124 2.1335 2.0744 2.0744 1.4896 1.4896 1.2056
1.2056 1.0602 0.6677 0.6677 0.8264 0.7456 0.6953 0.6953 0.0472 0.5949
0.5218 0.5218 0.4501 0.3925 0.3816 0.3816 0.1662 0.1683 0.1749 0.1834
0.3338 0.3207 0.3103 0.3037 0.2957 0.2775 0.2338 0.2697 0.2616 0.2504
0.2470 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24596398
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403766.30752693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38618720
PAW double counting = 61253.93391684 -59632.16779671
entropy T*S EENTRO = -0.00194985
eigenvalues EBANDS = -2514.05354704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40284909 eV
energy without entropy = -416.40089923 energy(sigma->0) = -416.40219914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3211
total energy-change (2. order) :-0.3476080E-04 (-0.3609712E-07)
number of electron 674.0000010 magnetization -0.0010021
augmentation part 200.1725247 magnetization -0.0005434
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.149142 electrons x Angstroem
Tr[quadrupol] -14386.815646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000651 eV
added-field ion interaction -7.508372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16567E-03 rms(broyden)= 0.16250E-03
rms(prec ) = 0.18779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
12.2803 4.8741 4.8741 4.1003 2.1998 1.9407 1.9407 1.6644 1.6644 1.2131
1.2131 1.1857 0.6675 0.6675 0.8125 0.8125 0.7203 0.7203 0.6443 0.0513
0.5834 0.5081 0.4230 0.4230 0.3937 0.3937 0.3921 0.1662 0.1685 0.1747
0.1806 0.3329 0.2261 0.3210 0.3089 0.3039 0.2902 0.2753 0.2693 0.2401
0.2543 0.2500 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.14329182
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403766.31473104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38619275
PAW double counting = 61253.96107774 -59632.19508588
entropy T*S EENTRO = -0.00195011
eigenvalues EBANDS = -2514.94358255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40288385 eV
energy without entropy = -416.40093374 energy(sigma->0) = -416.40223381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2843
total energy-change (2. order) :-0.1901541E-04 (-0.2296295E-07)
number of electron 674.0000010 magnetization -0.0001593
augmentation part 200.1725228 magnetization 0.0001708
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.149093 electrons x Angstroem
Tr[quadrupol] -14386.837260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction -7.061070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11467E-03 rms(broyden)= 0.11004E-03
rms(prec ) = 0.11301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
12.2849 5.0784 5.0784 4.2208 2.3167 1.9995 1.9995 1.7716 1.6261 1.4663
1.1273 1.1273 0.6643 0.6643 0.8406 0.8406 0.8474 0.7176 0.6652 0.6063
0.0616 0.5286 0.5286 0.4586 0.3947 0.3864 0.3864 0.1662 0.1685 0.1748
0.1794 0.3551 0.2095 0.3327 0.3099 0.3083 0.3030 0.2787 0.2743 0.2393
0.2467 0.2516 0.2516 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.59059415
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403766.31500312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38616478
PAW double counting = 61253.96245007 -59632.19646607
entropy T*S EENTRO = -0.00195077
eigenvalues EBANDS = -2515.39059532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40290287 eV
energy without entropy = -416.40095209 energy(sigma->0) = -416.40225261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3002
total energy-change (2. order) :-0.1724565E-04 (-0.2649621E-07)
number of electron 674.0000010 magnetization -0.0006233
augmentation part 200.1725178 magnetization -0.0005400
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.148930 electrons x Angstroem
Tr[quadrupol] -14387.016745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000649 eV
added-field ion interaction -3.498580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87834E-04 rms(broyden)= 0.81706E-04
rms(prec ) = 0.10702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
11.9937 7.6976 5.3685 3.6817 2.2607 2.0523 1.8968 1.6633 1.3429 1.3429
0.9921 0.7335 0.7335 0.8836 0.7869 0.7283 0.0595 0.6307 0.6307 0.5877
0.4657 0.4657 0.4858 0.1680 0.1663 0.1816 0.3799 0.3799 0.3724 0.2241
0.3135 0.3135 0.3123 0.2984 0.2403 0.2498 0.2517 0.2602 0.2750 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15308623
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403766.32108032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38616470
PAW double counting = 61253.96808082 -59632.20212741
entropy T*S EENTRO = -0.00195133
eigenvalues EBANDS = -2518.94699622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40292011 eV
energy without entropy = -416.40096878 energy(sigma->0) = -416.40226967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2953
total energy-change (2. order) :-0.1412001E-04 (-0.2932128E-07)
number of electron 674.0000010 magnetization -0.0007743
augmentation part 200.1725166 magnetization -0.0006231
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.149015 electrons x Angstroem
Tr[quadrupol] -14387.061254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction -2.611375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11662E-03 rms(broyden)= 0.11207E-03
rms(prec ) = 0.15536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
12.0980 8.9727 5.3917 3.6778 2.3736 2.0558 1.7775 1.7775 1.3278 1.3278
1.0362 0.7585 0.7585 0.8882 0.8150 0.7012 0.6803 0.6803 0.6304 0.0585
0.5019 0.5019 0.4367 0.4367 0.1677 0.1664 0.1814 0.3689 0.3689 0.3738
0.2174 0.3104 0.3104 0.3118 0.2980 0.2400 0.2756 0.2714 0.2580 0.2485
0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04028967
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403766.32021672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38614669
PAW double counting = 61253.95884500 -59632.19284059
entropy T*S EENTRO = -0.00195167
eigenvalues EBANDS = -2519.83511003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40293423 eV
energy without entropy = -416.40098256 energy(sigma->0) = -416.40228368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2523
total energy-change (2. order) :-0.6204944E-05 (-0.1190809E-07)
number of electron 674.0000010 magnetization -0.0007743
augmentation part 200.1725166 magnetization -0.0006231
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.149049 electrons x Angstroem
Tr[quadrupol] -14387.083656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000650 eV
added-field ion interaction -2.167256 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48440901
Ewald energy TEWEN = 353840.61127011
-Hartree energ DENC = -403766.32348684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38616350
PAW double counting = 61253.95514134 -59632.18913036
entropy T*S EENTRO = -0.00195163
eigenvalues EBANDS = -2520.27598888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40294044 eV
energy without entropy = -416.40098881 energy(sigma->0) = -416.40228989
--------------------------------------------------------------------------------------------------------
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 -73.8381 2 -73.8291 3 -73.8309 4 -73.8395 5 -73.8392
6 -73.8404 7 -73.8355 8 -73.8417 9 -73.8462 10 -73.8276
11 -73.8391 12 -73.8265 13 -73.8425 14 -73.8368 15 -73.8425
16 -73.8328 17 -74.3509 18 -74.3636 19 -74.3487 20 -74.3520
21 -74.3492 22 -74.3610 23 -74.3458 24 -74.3680 25 -74.3541
26 -74.3510 27 -74.3545 28 -74.3503 29 -74.3616 30 -74.3587
31 -74.3577 32 -74.3632 33 -74.3755 34 -74.3527 35 -74.3781
36 -74.3574 37 -74.3492 38 -74.3430 39 -74.3520 40 -74.3533
41 -74.3557 42 -74.3511 43 -74.3554 44 -74.3516 45 -74.3389
46 -74.3521 47 -74.3770 48 -74.3434 49 -73.8513 50 -73.8208
51 -73.8688 52 -73.8360 53 -73.8934 54 -73.8098 55 -73.8480
56 -73.8389 57 -73.8340 58 -73.8339 59 -73.8358 60 -73.8398
61 -73.8478 62 -73.8784 63 -73.8251 64 -73.8439 65 -39.7897
66 -39.5772 67 -39.5294 68 -40.0108 69 -76.4968 70 -76.2481
71 -76.7903 72 -76.5013 73 -95.2536
E-fermi : -0.1865 XC(G=0): -5.1321 alpha+bet : -5.3870
Fermi energy: -0.1865479445
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -20.7551 1.00000
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400 4.4614 0.00000
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404 4.6806 0.00000
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406 5.0877 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71923
E6 (eV) : -19.9438
E8 (eV) : -17.7754
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389357.59822388729.39642************ -367.04994 -179.87402 -13.46931
Hartree399620.08656399143.87629************ -270.17482 -156.21587 29.26398
E(xc) -2990.53047 -2990.92793 -3009.25797 -0.39596 -0.24743 -0.18880
Local ************************807080.85903 623.89367 332.18656 -22.61797
n-local 309.32007 303.82679 241.21260 1.72944 2.30148 0.24536
augment 3335.73021 3337.49572 3450.10379 0.11105 -0.78523 -0.37865
Kinetic 9857.84425 9870.27762 10151.72140 11.65688 3.38458 6.74786
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69088 -39.62469 -26.75062 0.02387 0.01608 -0.01903
-------------------------------------------------------------------------------------
Total -67.17117 -66.61112 -2.71160 -0.20582 0.76616 -0.41656
in kB -34.79850 -34.50836 -1.40476 -0.10663 0.39692 -0.21580
external pressure = -23.57 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.424E+00 0.106E+01 0.287E+04 -.414E+00 -.105E+01 -.287E+04 -.890E-02 -.108E-01 -.108E+01 0.102E-03 -.412E-04 -.184E-02
-.964E+00 0.234E+01 0.287E+04 0.966E+00 -.231E+01 -.287E+04 -.173E-02 -.324E-01 -.105E+01 0.204E-04 0.579E-04 -.189E-02
0.151E+01 0.822E+00 0.287E+04 -.150E+01 -.815E+00 -.287E+04 -.734E-02 -.862E-02 -.105E+01 -.114E-03 0.839E-04 -.185E-02
-.983E-01 -.219E+01 0.287E+04 0.986E-01 0.219E+01 -.287E+04 0.320E-02 -.105E-02 -.102E+01 0.169E-03 -.185E-03 -.178E-02
0.229E+00 -.116E+01 0.288E+04 -.252E+00 0.118E+01 -.287E+04 0.262E-01 -.223E-01 -.102E+01 0.242E-03 -.115E-03 -.184E-02
-.129E+01 -.921E+00 0.287E+04 0.128E+01 0.914E+00 -.287E+04 0.209E-01 0.533E-02 -.100E+01 0.123E-03 -.120E-03 -.197E-02
0.496E+00 -.184E+01 0.288E+04 -.494E+00 0.185E+01 -.288E+04 0.195E-02 -.145E-01 -.102E+01 -.701E-04 -.519E-04 -.171E-02
-.149E+01 0.131E+01 0.287E+04 0.149E+01 -.131E+01 -.287E+04 0.313E-02 0.521E-02 -.106E+01 0.930E-04 0.354E-04 -.186E-02
-.886E+00 0.168E+01 0.288E+04 0.895E+00 -.166E+01 -.288E+04 -.591E-02 -.233E-01 -.104E+01 -.153E-03 0.223E-03 -.176E-02
-.470E+00 0.115E+01 0.287E+04 0.471E+00 -.116E+01 -.287E+04 -.636E-03 0.106E-01 -.990E+00 -.804E-04 0.205E-03 -.193E-02
0.103E+01 0.101E+01 0.288E+04 -.104E+01 -.989E+00 -.288E+04 0.575E-02 -.181E-01 -.102E+01 0.336E-04 0.213E-03 -.181E-02
0.502E+00 -.203E+01 0.106E+04 -.508E+00 0.204E+01 -.106E+04 0.782E-02 -.125E-01 -.374E+00 0.235E-03 -.829E-04 -.637E-02
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-.274E+01 -.276E+01 0.107E+04 0.274E+01 0.279E+01 -.107E+04 0.924E-03 -.328E-01 -.373E+00 -.260E-03 -.989E-04 -.628E-02
0.414E+01 0.890E+00 0.107E+04 -.413E+01 -.857E+00 -.107E+04 -.871E-02 -.354E-01 -.337E+00 0.247E-03 0.197E-04 -.650E-02
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0.330E+01 0.426E+01 0.106E+04 -.325E+01 -.426E+01 -.106E+04 -.508E-01 0.131E-02 -.404E+00 -.436E-04 0.245E-03 -.638E-02
0.541E+00 -.156E+01 0.107E+04 -.518E+00 0.158E+01 -.107E+04 -.262E-01 -.271E-01 -.345E+00 -.336E-03 -.147E-04 -.622E-02
0.136E+01 0.246E+01 0.106E+04 -.129E+01 -.245E+01 -.106E+04 -.737E-01 -.103E-01 -.450E+00 -.200E-04 -.139E-03 -.634E-02
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0.165E+01 0.715E+00 0.108E+04 -.166E+01 -.719E+00 -.108E+04 0.446E-02 0.353E-02 -.321E+00 0.820E-05 0.175E-03 -.637E-02
0.270E+01 -.529E+01 0.107E+04 -.271E+01 0.528E+01 -.107E+04 0.903E-02 0.111E-01 -.355E+00 0.249E-03 -.705E-04 -.639E-02
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-.263E+00 0.622E+00 0.106E+04 0.244E+00 -.640E+00 -.106E+04 0.220E-01 0.195E-01 -.421E+00 0.261E-03 -.660E-04 -.628E-02
-.966E+00 0.564E+01 0.107E+04 0.922E+00 -.565E+01 -.107E+04 0.450E-01 0.687E-02 -.415E+00 0.884E-05 0.266E-03 -.622E-02
-.169E-01 -.298E+01 0.105E+04 0.199E-01 0.290E+01 -.105E+04 -.236E-02 0.914E-01 -.504E+00 0.835E-04 -.136E-03 -.627E-02
0.100E+02 0.180E+02 -.744E+03 -.996E+01 -.180E+02 0.744E+03 -.314E-01 -.967E-03 0.293E+00 0.146E-03 0.127E-03 -.636E-02
0.160E+02 -.550E+01 -.733E+03 -.160E+02 0.550E+01 0.733E+03 0.683E-02 0.201E-02 0.368E+00 0.261E-03 0.102E-03 -.655E-02
0.106E+02 0.986E+01 -.768E+03 -.107E+02 -.985E+01 0.768E+03 0.176E-01 -.886E-02 0.355E+00 -.242E-04 -.148E-03 -.635E-02
0.257E+01 -.364E+01 -.765E+03 -.260E+01 0.361E+01 0.764E+03 0.277E-01 0.316E-01 0.412E+00 -.209E-04 0.133E-04 -.629E-02
0.251E+01 0.147E+02 -.778E+03 -.249E+01 -.147E+02 0.778E+03 -.173E-01 0.114E-01 0.369E+00 0.731E-04 0.925E-04 -.612E-02
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0.324E+01 0.638E+01 -.781E+03 -.325E+01 -.641E+01 0.781E+03 0.458E-02 0.282E-01 0.385E+00 -.165E-03 -.744E-04 -.608E-02
0.705E+01 -.630E+01 -.773E+03 -.704E+01 0.636E+01 0.773E+03 -.140E-01 -.572E-01 0.399E+00 0.173E-03 0.542E-04 -.633E-02
-.169E+02 -.772E+01 -.746E+03 0.169E+02 0.770E+01 0.745E+03 0.338E-02 0.136E-01 0.392E+00 -.226E-03 0.195E-05 -.617E-02
-.936E+01 0.150E+02 -.741E+03 0.943E+01 -.150E+02 0.740E+03 -.851E-01 0.776E-02 0.412E+00 -.614E-04 0.871E-04 -.624E-02
-.212E+01 -.914E+01 -.718E+03 0.212E+01 0.916E+01 0.718E+03 -.870E-02 -.212E-01 0.286E+00 -.146E-04 0.730E-04 -.642E-02
-.104E+02 0.606E+01 -.770E+03 0.104E+02 -.613E+01 0.770E+03 0.206E-02 0.740E-01 0.411E+00 -.601E-04 -.168E-03 -.622E-02
-.666E+01 -.168E+02 -.756E+03 0.665E+01 0.169E+02 0.755E+03 0.366E-02 -.543E-01 0.432E+00 -.215E-03 0.137E-04 -.616E-02
-.166E+01 -.178E+01 -.786E+03 0.165E+01 0.178E+01 0.786E+03 0.143E-01 -.785E-04 0.380E+00 -.603E-04 -.175E-03 -.624E-02
0.402E+01 -.200E+02 -.771E+03 -.403E+01 0.199E+02 0.770E+03 0.306E-02 0.751E-01 0.241E+00 0.166E-03 0.248E-04 -.638E-02
-.399E+01 0.649E+01 -.783E+03 0.401E+01 -.648E+01 0.782E+03 -.141E-01 -.389E-02 0.374E+00 0.153E-03 -.419E-04 -.624E-02
0.117E+02 0.612E+02 -.242E+04 -.117E+02 -.617E+02 0.242E+04 0.198E-01 0.545E+00 0.169E+01 0.119E-03 -.450E-05 -.178E-02
0.279E+02 0.622E+02 -.260E+04 -.279E+02 -.624E+02 0.260E+04 -.241E-01 0.150E+00 0.981E+00 0.339E-04 -.732E-04 -.163E-02
0.721E+02 0.563E+02 -.250E+04 -.726E+02 -.571E+02 0.250E+04 0.454E+00 0.829E+00 0.225E+01 0.113E-03 -.841E-04 -.175E-02
-.129E+02 0.685E+02 -.258E+04 0.129E+02 -.686E+02 0.258E+04 -.260E-01 0.469E-01 0.895E+00 0.191E-04 0.580E-04 -.162E-02
0.253E+02 -.851E+02 -.246E+04 -.250E+02 0.859E+02 0.245E+04 -.323E+00 -.793E+00 0.219E+01 0.189E-03 0.102E-03 -.183E-02
0.112E+02 -.242E+02 -.262E+04 -.113E+02 0.243E+02 0.262E+04 0.569E-01 -.713E-01 0.877E+00 0.116E-03 0.996E-04 -.170E-02
0.528E+02 -.279E+02 -.257E+04 -.532E+02 0.282E+02 0.257E+04 0.371E+00 -.240E+00 0.119E+01 0.132E-04 0.101E-03 -.176E-02
0.884E+01 0.881E+01 -.264E+04 -.886E+01 -.877E+01 0.264E+04 0.152E-01 -.396E-01 0.967E+00 -.887E-04 0.975E-04 -.166E-02
0.130E+02 0.181E+02 -.264E+04 -.131E+02 -.182E+02 0.264E+04 0.411E-01 0.111E+00 0.973E+00 -.907E-04 -.232E-03 -.168E-02
-.991E+00 0.123E+02 -.262E+04 0.888E+00 -.123E+02 0.262E+04 0.108E+00 0.171E-01 0.985E+00 -.169E-03 -.140E-03 -.161E-02
-.286E+02 0.194E+02 -.263E+04 0.286E+02 -.194E+02 0.263E+04 0.308E-01 0.258E-01 0.938E+00 0.363E-04 -.583E-04 -.170E-02
-.813E+02 0.226E+02 -.252E+04 0.814E+02 -.227E+02 0.252E+04 -.152E+00 0.126E+00 0.685E+00 -.628E-04 -.195E-04 -.167E-02
-.134E+02 -.232E+02 -.263E+04 0.134E+02 0.233E+02 0.263E+04 -.238E-01 -.364E-01 0.944E+00 -.125E-03 -.406E-04 -.169E-02
-.478E+02 -.858E+02 -.247E+04 0.482E+02 0.860E+02 0.247E+04 -.392E+00 -.968E-01 0.207E+00 0.743E-05 0.968E-04 -.187E-02
-.625E+01 -.536E+02 -.262E+04 0.631E+01 0.538E+02 0.262E+04 -.632E-01 -.115E+00 0.932E+00 0.942E-04 0.347E-04 -.182E-02
-.366E+02 -.291E+02 -.261E+04 0.366E+02 0.291E+02 0.261E+04 -.353E-01 -.272E-01 0.909E+00 -.217E-03 0.647E-04 -.163E-02
-.226E+02 0.196E+02 -.223E+03 0.222E+02 -.191E+02 0.218E+03 0.826E+00 -.196E+01 0.538E+01 0.751E-06 -.583E-05 0.187E-03
-.620E+02 -.489E+02 -.266E+03 0.660E+02 0.518E+02 0.263E+03 -.424E+01 -.291E+01 0.384E+01 0.256E-05 -.861E-05 0.179E-03
-.320E+02 0.280E+02 -.316E+03 0.388E+02 -.311E+02 0.318E+03 -.692E+01 0.309E+01 -.259E+01 0.365E-04 -.155E-04 0.206E-03
0.202E+02 -.923E+02 -.331E+03 -.205E+02 0.100E+03 0.334E+03 0.139E+00 -.775E+01 -.261E+01 0.159E-04 0.147E-04 0.198E-03
-.215E+02 -.111E+03 -.168E+04 -.507E+01 0.103E+03 0.168E+04 0.270E+02 0.795E+01 -.759E+00 0.357E-04 -.205E-04 0.113E-02
0.175E+03 -.163E+01 -.182E+04 -.207E+03 -.215E+02 0.180E+04 0.324E+02 0.233E+02 0.207E+02 0.985E-04 -.514E-04 0.124E-02
-.193E+03 0.269E+03 -.167E+04 0.213E+03 -.306E+03 0.168E+04 -.202E+02 0.383E+02 -.124E+02 -.322E-04 -.224E-04 0.103E-02
0.256E+03 0.252E+02 -.167E+04 -.306E+03 -.299E+02 0.168E+04 0.500E+02 0.429E+01 -.108E+02 -.235E-04 -.626E-04 0.112E-02
-.193E+03 -.145E+03 -.172E+04 0.195E+03 0.155E+03 0.174E+04 -.214E+01 -.996E+01 -.129E+02 -.174E-04 -.530E-04 0.105E-02
-----------------------------------------------------------------------------------------------
-.767E+02 -.546E+02 0.116E+02 -.711E-12 0.853E-13 -.500E-11 0.767E+02 0.546E+02 -.114E+02 0.102E-03 -.231E-03 -.252E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00217 6.36584 0.01933 0.000689 -0.002069 -0.005772
9.61908 8.76646 0.01608 -0.000832 -0.001718 0.000255
8.23250 6.36687 0.01744 0.001006 -0.000810 -0.006401
6.84463 8.76699 0.02506 0.002401 -0.001771 -0.004204
12.38765 3.96451 0.02068 0.002886 -0.001146 -0.003117
11.00421 1.56243 0.03037 0.001413 -0.000190 0.000487
9.61799 3.96436 0.02105 0.000658 -0.001020 -0.007747
2.68897 1.56590 0.02090 0.000860 -0.000761 -0.004143
15.16040 8.76628 0.03039 0.003714 -0.000892 -0.001721
13.77239 6.36730 0.01605 0.002993 -0.001935 -0.001697
12.38764 8.76591 0.02306 0.002915 -0.001273 0.000836
5.45921 6.36627 0.01494 0.003743 0.000861 -0.004584
8.23115 1.56255 0.02611 0.002232 0.000612 -0.002434
6.84666 3.96368 0.01933 0.002724 -0.000487 -0.008978
5.46017 1.56304 0.02506 0.000414 -0.001724 -0.007240
4.07365 3.96410 0.01541 -0.000240 -0.000356 -0.010503
12.38813 7.16116 2.31683 0.001554 -0.001272 -0.006932
11.00378 4.75789 2.31583 -0.000878 0.000710 -0.008359
9.61836 7.16439 2.31331 0.001970 -0.003984 -0.005135
13.77474 4.76052 2.30802 0.002393 -0.002313 -0.005705
11.00371 9.56110 2.32308 0.001943 0.003410 -0.007553
4.07743 2.36171 2.31841 -0.001191 0.002906 -0.006650
8.23486 9.56623 2.31350 -0.003802 -0.003936 -0.003067
12.39376 2.35869 2.32254 -0.004775 0.002832 -0.002018
8.23223 4.76049 2.31059 -0.003072 -0.000762 -0.003876
6.84442 7.16156 2.31249 0.001868 -0.004478 -0.000335
5.45907 4.75959 2.30578 -0.001084 -0.001124 -0.014156
15.16056 7.15932 2.31572 0.002052 0.000995 -0.005304
9.61924 2.35631 2.32084 -0.001582 0.005679 -0.001716
13.77380 9.56086 2.32580 0.002479 0.000537 -0.002941
6.84589 2.35930 2.32071 0.000645 0.002104 -0.010783
16.54763 9.55565 2.33341 0.000782 0.003698 -0.007311
5.46139 3.15372 4.57165 0.002646 -0.000737 -0.013144
4.06997 5.55397 4.55365 -0.004485 0.000309 -0.005912
2.68542 3.15346 4.57503 -0.006252 -0.000916 -0.011302
12.38449 5.55137 4.56755 -0.002599 0.003591 -0.008894
6.84656 0.75697 4.58569 -0.000480 -0.000889 -0.011003
11.00273 7.95751 4.57920 0.003458 -0.000218 -0.010597
4.07332 0.75847 4.58091 -0.000828 -0.002472 -0.009029
13.77408 7.96187 4.57598 0.000952 0.003463 -0.006232
9.62095 5.55425 4.56558 -0.002043 0.000788 -0.012249
8.23936 3.15236 4.56991 -0.008558 -0.001236 -0.016805
6.84641 5.55586 4.55611 -0.006725 -0.002379 -0.009096
11.00509 3.14797 4.57802 -0.002557 0.003574 -0.011871
8.23161 7.96908 4.56288 -0.001139 0.001299 -0.012115
1.30099 0.75542 4.58459 -0.002254 -0.000831 -0.008058
5.45966 7.95170 4.58802 -0.000041 0.004659 -0.013709
9.61860 0.75331 4.58921 0.001162 0.002912 -0.010254
6.84833 3.93956 6.84298 -0.009087 -0.007500 -0.045894
5.45707 1.54574 6.88339 -0.001183 -0.007208 -0.014279
4.05541 3.94139 6.84180 -0.003094 -0.003632 -0.013325
8.23135 1.54931 6.88680 0.001789 -0.004061 -0.020930
5.45474 6.34923 6.84588 -0.002826 0.012915 -0.018525
15.15446 8.75479 6.89009 -0.000967 0.000811 -0.012297
13.75425 6.36011 6.84139 -0.005314 -0.003279 -0.006413
12.38477 8.75650 6.88469 -0.004206 0.001568 -0.013419
2.68071 1.54591 6.88349 0.000241 0.000248 -0.018394
12.37842 3.95060 6.87572 0.004975 0.002376 -0.010762
10.99863 1.55010 6.88960 0.002433 0.000162 -0.017503
9.62216 3.94805 6.87002 0.008758 0.014531 -0.028618
9.61633 8.75701 6.87765 -0.000251 -0.000433 -0.009275
8.24344 6.36933 6.82964 0.026389 0.016342 -0.005380
6.84708 8.75655 6.88130 -0.004480 -0.003385 -0.008703
11.00151 6.35437 6.87523 -0.011722 -0.003996 0.000778
8.33621 3.67335 9.75136 0.358466 -1.399222 0.073064
8.26867 5.48268 8.84274 -0.270105 -0.034832 0.660277
5.55706 4.88951 9.56593 -0.114145 0.065749 -0.115544
4.70375 6.17225 9.55799 -0.175604 -0.025318 0.014670
7.58523 5.01278 9.44382 0.414911 0.325256 0.425441
4.69833 5.24830 9.23894 0.184902 0.144615 0.263031
8.52166 3.25685 10.70343 -0.393372 0.607514 -0.326402
6.39860 4.44097 11.55560 0.023536 -0.421416 0.468859
7.81408 4.58855 11.28614 -0.027180 0.720957 -0.891378
-----------------------------------------------------------------------------------
total drift: -0.000305 -0.000037 -0.002759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.1221659741 eV
energy without entropy= -454.1202143454 energy(sigma->0) = -454.12151543
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.836
19 0.365 0.273 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.197 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.195 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.274 7.198 7.837
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.198 7.836
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.198 7.836
49 0.370 0.214 7.215 7.800
50 0.375 0.213 7.205 7.793
51 0.366 0.212 7.210 7.789
52 0.375 0.215 7.203 7.793
53 0.364 0.216 7.209 7.789
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.217 7.209 7.802
61 0.376 0.216 7.202 7.793
62 0.383 0.226 7.216 7.824
63 0.375 0.214 7.205 7.793
64 0.375 0.216 7.203 7.794
65 1.074 0.736 0.363 2.173
66 1.115 0.631 0.313 2.060
67 1.153 0.644 0.347 2.144
68 1.176 0.626 0.351 2.153
69 0.153 0.624 0.000 0.777
70 0.148 0.638 0.000 0.786
71 0.153 0.627 0.000 0.780
72 0.154 0.625 0.000 0.779
73 0.529 0.673 0.089 1.292
--------------------------------------------------
tot 29.34 21.43 462.31 513.09
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): 6147.205
User time (sec): 4793.204
System time (sec): 1354.000
Elapsed time (sec): 6151.436
Maximum memory used (kb): 203096.
Average memory used (kb): N/A
Minor page faults: 586475
Major page faults: 9
Voluntary context switches: 3195