iterations/neb1_max2_image05_iter36_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 11:28:44
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 7 2.77 11 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 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
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 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 5 2.77 4 2.77 2 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
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 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 29 2.77 20 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 38 2.77 17 2.77 23 2.77 41 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 2.76 36 2.77 28 2.77 27 2.77 18 2.77 24 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 37 2.77 31 2.77 30 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 24 2.77 27 2.77 31 2.77 21 2.77 20 2.77
39 2.78 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77
29 2.78 14 2.79 7 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 32 2.76 45 2.76 28 2.77 25 2.77 27 2.77 19 2.77 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 25 2.77 31 2.77
33 2.77 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 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 24 2.77 32 2.77 31 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 29 2.77 48 2.77 21 2.77 17 2.77 31 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 21 2.77 30 2.77 27 2.77 25 2.77 37 2.77
29 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 23 2.77 30 2.77 47 2.77 29 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 27 2.77 35 2.78
42 2.78 51 2.78 49 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.77
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.77 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 33 2.77 40 2.77 21 2.77 42 2.77 48 2.77 38 2.77 31 2.77
39 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 39 2.77 37 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 21 2.77 45 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.78 50 2.80 57 2.80 61 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 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.77 42 2.77 19 2.77 38 2.77 43 2.77 44 2.77
62 2.78 45 2.78 64 2.80 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.81 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 33 2.77 41 2.77 34 2.77 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 48 2.77 35 2.77 24 2.77 36 2.77 41 2.77
18 2.78 58 2.79 59 2.81 60 2.81
45 0.328 0.829 0.157- 26 2.76 19 2.76 23 2.76 46 2.76 39 2.77 38 2.77 47 2.77 43 2.78
41 2.78 62 2.79 61 2.80 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 23 2.78
47 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.828 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 60 2.76 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80
43 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.77 49 2.77 51 2.77 52 2.77 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 2.77 50 2.77 33 2.78 53 2.78 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.77 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.78 63 2.79 55 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.77 59 2.77 56 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.77 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- 52 2.77 58 2.77 60 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 0.237- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.77 44 2.81 42 2.81
41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.77 63 2.77 57 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.80
62 0.412 0.662 0.236- 66 2.33 64 2.76 61 2.76 63 2.77 60 2.77 41 2.78 45 2.79 53 2.79
43 2.79 49 2.79
63 0.162 0.911 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.77 38 2.80 41 2.80
36 2.81
65 0.584 0.353 0.331- 71 0.99 66 2.04
66 0.469 0.551 0.307- 69 1.01 65 2.04 62 2.33
67 0.243 0.510 0.331- 70 0.98 68 1.54
68 0.101 0.645 0.330- 70 0.97 67 1.54
69 0.403 0.565 0.333- 66 1.01
70 0.151 0.553 0.317- 68 0.97 67 0.98
71 0.594 0.344 0.365- 65 0.99
72 0.348 0.458 0.395-
73 0.461 0.486 0.384-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660832210 0.662975010 0.000671670
0.411045330 0.913049650 0.000586120
0.410978020 0.663077750 0.000638170
0.160814910 0.913075380 0.000914490
0.910824560 0.412892400 0.000712320
0.911129200 0.162729230 0.001056650
0.661036960 0.412887270 0.000745980
0.160961150 0.163027080 0.000651080
0.910906880 0.913012750 0.001114850
0.910637590 0.663150120 0.000579870
0.660793450 0.912995930 0.000833190
0.160885640 0.663033010 0.000551140
0.661006840 0.162774630 0.000912320
0.411118030 0.412844560 0.000699290
0.411069440 0.162788470 0.000834430
0.160960390 0.412873640 0.000507180
0.744428500 0.745767340 0.079738640
0.744664300 0.495453330 0.079745260
0.494361280 0.746135940 0.079640870
0.994513550 0.495736800 0.079413570
0.494539110 0.995746180 0.079963040
0.244625360 0.245831920 0.079681290
0.244555640 0.996167470 0.079663630
0.995018540 0.245489110 0.079902330
0.494472540 0.495834580 0.079615860
0.244360600 0.745807500 0.079702300
0.244487580 0.495701260 0.079408630
0.994671890 0.745560550 0.079781470
0.744952750 0.245329320 0.079908770
0.744483890 0.995680230 0.080078780
0.494557010 0.245644780 0.079852320
0.995000900 0.994998160 0.080386870
0.328379130 0.328253610 0.157248570
0.077911630 0.578294710 0.156803120
0.077782610 0.328254530 0.157327120
0.827890000 0.578038930 0.157178430
0.578128470 0.078751750 0.157804590
0.578021880 0.828595880 0.157602040
0.327856660 0.078807830 0.157633880
0.827737070 0.829084240 0.157536310
0.578310370 0.578338590 0.157279180
0.579010730 0.328231320 0.157354210
0.328083510 0.578529950 0.157056890
0.828321340 0.327898410 0.157666400
0.327682970 0.829372450 0.157239350
0.077950130 0.078407800 0.157792670
0.078573040 0.827557130 0.158188380
0.828363980 0.078266550 0.157972830
0.413003170 0.409763880 0.235673050
0.411770190 0.160855340 0.236839340
0.160860090 0.409515300 0.235236900
0.661693510 0.161202660 0.237087590
0.161639320 0.660283500 0.236227390
0.910905550 0.911620890 0.237169900
0.909293160 0.662060390 0.235443040
0.660961270 0.911827070 0.236926460
0.161293850 0.160666890 0.236843530
0.910636790 0.411185260 0.236602600
0.911185300 0.161320580 0.237094230
0.661588890 0.411273400 0.237112250
0.411367040 0.911518690 0.236689940
0.412235650 0.662138510 0.235597670
0.161801800 0.911492310 0.236876200
0.661244090 0.661528990 0.236624100
0.584234020 0.353230750 0.330943170
0.468730490 0.551487400 0.306896710
0.243418850 0.509515710 0.331241330
0.101420860 0.645398540 0.330454010
0.403304840 0.565169340 0.333210310
0.151192740 0.553110880 0.316617630
0.594273370 0.343724230 0.364835740
0.348400760 0.457862910 0.394907180
0.461010940 0.485810980 0.384454800
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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)
0.66083221 0.66297501 0.00067167
0.41104533 0.91304965 0.00058612
0.41097802 0.66307775 0.00063817
0.16081491 0.91307538 0.00091449
0.91082456 0.41289240 0.00071232
0.91112920 0.16272923 0.00105665
0.66103696 0.41288727 0.00074598
0.16096115 0.16302708 0.00065108
0.91090688 0.91301275 0.00111485
0.91063759 0.66315012 0.00057987
0.66079345 0.91299593 0.00083319
0.16088564 0.66303301 0.00055114
0.66100684 0.16277463 0.00091232
0.41111803 0.41284456 0.00069929
0.41106944 0.16278847 0.00083443
0.16096039 0.41287364 0.00050718
0.74442850 0.74576734 0.07973864
0.74466430 0.49545333 0.07974526
0.49436128 0.74613594 0.07964087
0.99451355 0.49573680 0.07941357
0.49453911 0.99574618 0.07996304
0.24462536 0.24583192 0.07968129
0.24455564 0.99616747 0.07966363
0.99501854 0.24548911 0.07990233
0.49447254 0.49583458 0.07961586
0.24436060 0.74580750 0.07970230
0.24448758 0.49570126 0.07940863
0.99467189 0.74556055 0.07978147
0.74495275 0.24532932 0.07990877
0.74448389 0.99568023 0.08007878
0.49455701 0.24564478 0.07985232
0.99500090 0.99499816 0.08038687
0.32837913 0.32825361 0.15724857
0.07791163 0.57829471 0.15680312
0.07778261 0.32825453 0.15732712
0.82789000 0.57803893 0.15717843
0.57812847 0.07875175 0.15780459
0.57802188 0.82859588 0.15760204
0.32785666 0.07880783 0.15763388
0.82773707 0.82908424 0.15753631
0.57831037 0.57833859 0.15727918
0.57901073 0.32823132 0.15735421
0.32808351 0.57852995 0.15705689
0.82832134 0.32789841 0.15766640
0.32768297 0.82937245 0.15723935
0.07795013 0.07840780 0.15779267
0.07857304 0.82755713 0.15818838
0.82836398 0.07826655 0.15797283
0.41300317 0.40976388 0.23567305
0.41177019 0.16085534 0.23683934
0.16086009 0.40951530 0.23523690
0.66169351 0.16120266 0.23708759
0.16163932 0.66028350 0.23622739
0.91090555 0.91162089 0.23716990
0.90929316 0.66206039 0.23544304
0.66096127 0.91182707 0.23692646
0.16129385 0.16066689 0.23684353
0.91063679 0.41118526 0.23660260
0.91118530 0.16132058 0.23709423
0.66158889 0.41127340 0.23711225
0.41136704 0.91151869 0.23668994
0.41223565 0.66213851 0.23559767
0.16180180 0.91149231 0.23687620
0.66124409 0.66152899 0.23662410
0.58423402 0.35323075 0.33094317
0.46873049 0.55148740 0.30689671
0.24341885 0.50951571 0.33124133
0.10142086 0.64539854 0.33045401
0.40330484 0.56516934 0.33321031
0.15119274 0.55311088 0.31661763
0.59427337 0.34372423 0.36483574
0.34840076 0.45786291 0.39490718
0.46101094 0.48581098 0.38445480
position of ions in cartesian coordinates (Angst):
11.00174801 6.36557859 0.01951363
9.61866216 8.76667931 0.01702820
8.23220942 6.36656505 0.01854038
6.84452545 8.76692636 0.02656814
12.38706771 3.96440135 0.02069461
11.00367844 1.56245060 0.03069823
9.61766942 3.96435209 0.02167252
2.68829229 1.56531042 0.01891544
15.16037204 8.76632502 0.03238908
13.77228570 6.36725992 0.01684662
12.38729651 8.76616352 0.02420618
5.45921250 6.36613548 0.01601195
8.23084882 1.56288651 0.02650510
6.84660677 3.96394201 0.02031606
5.45989487 1.56301940 0.02424220
4.07329553 3.96422122 0.01473480
12.38752668 7.16051215 2.31659985
11.00253802 4.75711311 2.31679218
9.61710003 7.16405128 2.31375940
13.77416278 4.75983486 2.30715578
11.00277325 9.56069304 2.32311921
4.07489333 2.36036409 2.31493369
8.23356721 9.56473807 2.31442063
12.39252624 2.35707259 2.32135544
8.23080073 4.76077369 2.31303280
6.84354710 7.16089775 2.31554409
5.45850372 4.75949362 2.30701226
15.16080350 7.15852665 2.31784417
9.61918634 2.35553836 2.32154254
13.77352015 9.56005982 2.32648174
6.84482284 2.35856726 2.31990253
16.54719587 9.55351090 2.33543250
5.46036334 3.15173894 4.56845030
4.06954560 5.55251762 4.55550890
2.68203018 3.15174777 4.57073237
12.38306200 5.55006174 4.56641256
6.84620816 0.75613778 4.58460402
11.00174911 7.95579338 4.57871945
4.07178080 0.75667624 4.57964448
13.77302335 7.96048238 4.57680984
9.61765904 5.55293894 4.56933959
8.23896697 3.15152492 4.57151940
6.84447996 5.55477629 4.56288153
11.00120300 3.14832847 4.58058927
8.23057182 7.96324964 4.56818244
1.29887485 0.75283533 4.58425772
5.45865210 7.94581978 4.59575405
9.61785426 0.75147912 4.58949180
6.85042953 3.93436275 6.84687063
5.45694781 1.54445838 6.88075417
4.05356673 3.93197600 6.83419942
8.22974772 1.54779318 6.88796643
5.45232670 6.33973596 6.86297555
15.15264159 8.75296102 6.89035773
13.75133928 6.35679683 6.84018829
12.38267759 8.75494067 6.88328521
2.67889731 1.54264897 6.88087590
12.37552247 3.94801018 6.87387630
10.99649164 1.54892540 6.88815934
9.61484221 3.94885646 6.88868286
9.61374213 8.75197974 6.87641374
8.24094601 6.35754691 6.84468066
6.84669133 8.75172646 6.88182504
10.99829855 6.35169458 6.87450093
8.43546012 3.39155785 9.61469744
8.25390980 5.29512626 8.91608977
5.52323452 4.89213356 9.62335971
4.70217671 6.19681748 9.60048616
7.60438737 5.42649391 9.68056333
4.74240057 5.31071416 9.19850595
8.49406647 3.30028065 10.59935836
6.40082367 4.39618733 11.47300624
7.80425004 4.66453174 11.16933938
--------------------------------------------------------------------------------------------------------
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 4614 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4226189E+04 (-0.2538967E+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 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.969630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849989
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404385.12752383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91420405
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00016512
eigenvalues EBANDS = 2472.54037794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.18862340 eV
energy without entropy = 4226.18845828 energy(sigma->0) = 4226.18856836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4330939E+04 (-0.3928728E+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 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.969630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849989
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404385.12752383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91420405
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00017884
eigenvalues EBANDS = -1858.39782973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.74992823 eV
energy without entropy = -104.74974939 energy(sigma->0) = -104.74986862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3218198E+03 (-0.3015321E+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 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.969630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849989
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404385.12752383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91420405
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00655150
eigenvalues EBANDS = -2180.22439063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.56975880 eV
energy without entropy = -426.57631030 energy(sigma->0) = -426.57194263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.8494777E+01 (-0.8393912E+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 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.969630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849989
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404385.12752383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91420405
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00969851
eigenvalues EBANDS = -2188.72231415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06453530 eV
energy without entropy = -435.07423382 energy(sigma->0) = -435.06776814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.2936857E+00 (-0.2927828E+00)
number of electron 674.0000009 magnetization 69.7812537
augmentation part 188.7176893 magnetization 54.6788032
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.969630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99194E+01 rms(broyden)= 0.99190E+01
rms(prec ) = 0.99876E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849989
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404385.12752383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91420405
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00974734
eigenvalues EBANDS = -2189.01604872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.35822104 eV
energy without entropy = -435.36796838 energy(sigma->0) = -435.36147016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9676
total energy-change (2. order) : 0.5743937E+02 (-0.1149382E+02)
number of electron 674.0000009 magnetization 66.5424658
augmentation part 198.5420134 magnetization 47.9182105
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.141221 electrons x Angstroem
Tr[quadrupol] -14337.552746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000583 eV
added-field ion interaction 1.209929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67926E+01 rms(broyden)= 0.67924E+01
rms(prec ) = 0.70048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
1.0528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86167273
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403653.23259130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.49248335
PAW double counting = 52048.22495918 -50339.36260196
entropy T*S EENTRO = 0.00166929
eigenvalues EBANDS = -2783.25542187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.91885406 eV
energy without entropy = -377.92052335 energy(sigma->0) = -377.91941049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10078
total energy-change (2. order) :-0.1438771E+03 (-0.1800655E+02)
number of electron 674.0000009 magnetization 63.6894091
augmentation part 193.8073377 magnetization 52.3434310
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.120267 electrons x Angstroem
Tr[quadrupol] -14357.722241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.131519 eV
added-field ion interaction -49.796174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94207E+01 rms(broyden)= 0.94205E+01
rms(prec ) = 0.10872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
1.3696 0.3329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.72463341
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404433.45991012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.45406131
PAW double counting = 57065.43854810 -55401.70004114
entropy T*S EENTRO = -0.00656520
eigenvalues EBANDS = -2036.59765330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -521.79595044 eV
energy without entropy = -521.78938523 energy(sigma->0) = -521.79376204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) : 0.7831994E+02 (-0.7940935E+01)
number of electron 674.0000010 magnetization 62.2679714
augmentation part 199.6145123 magnetization 48.9748282
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.056483 electrons x Angstroem
Tr[quadrupol] -14352.336935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.123725 eV
added-field ion interaction 66.705540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64218E+01 rms(broyden)= 0.64214E+01
rms(prec ) = 0.80869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7997
1.6479 0.4975 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.23414135
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403929.18405621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45053584
PAW double counting = 60069.92662517 -58439.52842786
entropy T*S EENTRO = -0.00433387
eigenvalues EBANDS = -2549.72147530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.47601436 eV
energy without entropy = -443.47168050 energy(sigma->0) = -443.47456974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) :-0.1109488E+02 (-0.4391722E+01)
number of electron 674.0000009 magnetization 60.1257810
augmentation part 199.8314874 magnetization 47.2279582
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -2.232681 electrons x Angstroem
Tr[quadrupol] -14341.386622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.145835 eV
added-field ion interaction -45.774813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70686E+01 rms(broyden)= 0.70682E+01
rms(prec ) = 0.98778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8042
2.0742 0.7123 0.3042 0.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.73167891
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403727.11180071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.74981220
PAW double counting = 60942.41148688 -59320.67094184
entropy T*S EENTRO = 0.01266425
eigenvalues EBANDS = -2642.04477063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.57089441 eV
energy without entropy = -454.58355866 energy(sigma->0) = -454.57511583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) : 0.5617304E+02 (-0.4520279E+01)
number of electron 674.0000010 magnetization 58.0626504
augmentation part 201.3103571 magnetization 39.8973638
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 1.134775 electrons x Angstroem
Tr[quadrupol] -14352.104372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037673 eV
added-field ion interaction 23.265343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44962E+01 rms(broyden)= 0.44959E+01
rms(prec ) = 0.53112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7490
2.2740 0.7542 0.3432 0.2679 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.87999731
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403930.80490247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.70255478
PAW double counting = 61912.07130757 -60298.85928579
entropy T*S EENTRO = 0.00168431
eigenvalues EBANDS = -2443.74019101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.39785877 eV
energy without entropy = -398.39954308 energy(sigma->0) = -398.39842020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9616
total energy-change (2. order) : 0.2094114E+02 (-0.8139102E+00)
number of electron 674.0000010 magnetization 57.1069238
augmentation part 201.1506598 magnetization 41.4570167
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.201963 electrons x Angstroem
Tr[quadrupol] -14352.307918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001193 eV
added-field ion interaction 4.140681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25938E+01 rms(broyden)= 0.25937E+01
rms(prec ) = 0.28904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7104
1.9932 0.7910 0.7910 0.2896 0.2896 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.79181451
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403984.43617434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.03817078
PAW double counting = 62525.36418915 -60916.09085398
entropy T*S EENTRO = 0.00778917
eigenvalues EBANDS = -2346.48263209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.45672027 eV
energy without entropy = -377.46450943 energy(sigma->0) = -377.45931666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.1182137E+01 (-0.5770558E+00)
number of electron 674.0000009 magnetization 56.1437665
augmentation part 201.1302437 magnetization 40.9877669
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.164874 electrons x Angstroem
Tr[quadrupol] -14350.410472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000795 eV
added-field ion interaction 3.872206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21857E+01 rms(broyden)= 0.21856E+01
rms(prec ) = 0.25518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
1.9236 0.8444 0.8444 0.4076 0.2684 0.2684 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52373775
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403946.84348733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.03276476
PAW double counting = 61865.41149463 -60247.12298841
entropy T*S EENTRO = -0.00515223
eigenvalues EBANDS = -2392.62192882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.27458314 eV
energy without entropy = -376.26943091 energy(sigma->0) = -376.27286573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10100
total energy-change (2. order) : 0.4041878E+00 (-0.2266139E+00)
number of electron 674.0000009 magnetization 54.7695271
augmentation part 200.9109884 magnetization 38.6186731
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.027625 electrons x Angstroem
Tr[quadrupol] -14349.770122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.648794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13284E+01 rms(broyden)= 0.13283E+01
rms(prec ) = 0.14214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6624
1.9807 0.8910 0.8910 0.6673 0.2819 0.2819 0.1077 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30109918
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403947.31501509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.13890251
PAW double counting = 61799.10202795 -60179.16689767
entropy T*S EENTRO = -0.00158750
eigenvalues EBANDS = -2388.27990126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.87039536 eV
energy without entropy = -375.86880786 energy(sigma->0) = -375.86986620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.2588698E+01 (-0.1041305E+00)
number of electron 674.0000009 magnetization 53.0535158
augmentation part 200.8368995 magnetization 36.6847014
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.162553 electrons x Angstroem
Tr[quadrupol] -14349.798132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000773 eV
added-field ion interaction -3.332691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11188E+01 rms(broyden)= 0.11188E+01
rms(prec ) = 0.12067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
2.0016 0.9839 0.9839 0.6464 0.1078 0.3037 0.3037 0.2402 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31886297
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403965.00627432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.75189327
PAW double counting = 61935.49188449 -60316.34498493
entropy T*S EENTRO = -0.01083986
eigenvalues EBANDS = -2366.01061194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.45909380 eV
energy without entropy = -378.44825393 energy(sigma->0) = -378.45548051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10520
total energy-change (2. order) :-0.4706004E+01 (-0.1062775E+00)
number of electron 674.0000009 magnetization 50.6553964
augmentation part 200.7401331 magnetization 34.1072442
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.215352 electrons x Angstroem
Tr[quadrupol] -14350.086581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001357 eV
added-field ion interaction -5.057707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11532E+01 rms(broyden)= 0.11532E+01
rms(prec ) = 0.13530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6653
1.9910 1.1060 1.1060 0.5484 0.5195 0.5195 0.2776 0.2776 0.1078 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.59326370
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403985.96918766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.19412087
PAW double counting = 61956.71404652 -60336.88212415
entropy T*S EENTRO = 0.00240140
eigenvalues EBANDS = -2346.16859529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16509808 eV
energy without entropy = -383.16749948 energy(sigma->0) = -383.16589855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.5285576E+01 (-0.2227241E+00)
number of electron 674.0000009 magnetization 47.3822198
augmentation part 200.3969817 magnetization 31.8760202
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.080060 electrons x Angstroem
Tr[quadrupol] -14350.757057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction -1.402535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93677E+00 rms(broyden)= 0.93675E+00
rms(prec ) = 0.10024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7307
1.9679 1.4119 1.4119 0.9846 0.5784 0.5784 0.2817 0.2817 0.1078 0.2332
0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.24960438
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404016.09348085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.21780774
PAW double counting = 61859.07555903 -60236.96141928
entropy T*S EENTRO = 0.00645302
eigenvalues EBANDS = -2324.29617464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.45067408 eV
energy without entropy = -388.45712710 energy(sigma->0) = -388.45282509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11343
total energy-change (2. order) :-0.5725660E+01 (-0.1670787E+00)
number of electron 674.0000009 magnetization 46.0666573
augmentation part 200.1634145 magnetization 31.3395032
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.081429 electrons x Angstroem
Tr[quadrupol] -14351.459706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction 1.183559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82442E+00 rms(broyden)= 0.82438E+00
rms(prec ) = 0.87839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
1.9985 1.4392 1.4392 1.0210 0.5286 0.5286 0.4087 0.1078 0.2813 0.2813
0.2002 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.83569211
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404044.76766309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.52053344
PAW double counting = 61780.48284705 -60156.65924063
entropy T*S EENTRO = -0.00186597
eigenvalues EBANDS = -2301.93761339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.17633395 eV
energy without entropy = -394.17446798 energy(sigma->0) = -394.17571196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10134
total energy-change (2. order) :-0.1005545E+01 (-0.2652986E-01)
number of electron 674.0000009 magnetization 43.0749317
augmentation part 200.1264227 magnetization 28.5631453
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.070317 electrons x Angstroem
Tr[quadrupol] -14351.516373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction 0.812250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69434E+00 rms(broyden)= 0.69433E+00
rms(prec ) = 0.72639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7318
1.9869 1.9869 0.9819 0.9819 0.7679 0.7679 0.6579 0.1078 0.2806 0.2806
0.2864 0.2281 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46443232
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404048.84945275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.91428204
PAW double counting = 61774.50678531 -60150.58051716
entropy T*S EENTRO = -0.00405744
eigenvalues EBANDS = -2297.98432753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.18187870 eV
energy without entropy = -395.17782125 energy(sigma->0) = -395.18052621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11427
total energy-change (2. order) :-0.2935342E+01 (-0.7573273E-01)
number of electron 674.0000009 magnetization 40.1371294
augmentation part 200.1543072 magnetization 26.6135115
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.026844 electrons x Angstroem
Tr[quadrupol] -14351.453898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.149895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66225E+00 rms(broyden)= 0.66224E+00
rms(prec ) = 0.69037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7537
2.3071 2.3071 0.9483 0.9483 0.8347 0.8347 0.6468 0.1078 0.3733 0.2816
0.2816 0.2594 0.2005 0.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80220104
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404046.41974252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.06436991
PAW double counting = 61725.11940680 -60100.80023115
entropy T*S EENTRO = -0.00781166
eigenvalues EBANDS = -2301.22638983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.11722090 eV
energy without entropy = -398.10940924 energy(sigma->0) = -398.11461701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11719
total energy-change (2. order) :-0.2544782E+01 (-0.7604487E-01)
number of electron 674.0000009 magnetization 39.1808709
augmentation part 200.1615989 magnetization 26.7870228
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.017654 electrons x Angstroem
Tr[quadrupol] -14351.465315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.572624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61434E+00 rms(broyden)= 0.61433E+00
rms(prec ) = 0.65565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
2.3187 2.3187 0.9675 0.9675 0.8636 0.8636 0.5796 0.3769 0.1078 0.2821
0.2821 0.2653 0.2122 0.2122 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07969407
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404043.64592942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.44729187
PAW double counting = 61663.58148858 -60038.67903640
entropy T*S EENTRO = -0.01883159
eigenvalues EBANDS = -2304.77765606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.66200242 eV
energy without entropy = -400.64317084 energy(sigma->0) = -400.65572523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10520
total energy-change (2. order) :-0.7510009E+00 (-0.1006582E-01)
number of electron 674.0000009 magnetization 37.2675271
augmentation part 200.1569699 magnetization 25.2985127
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.028614 electrons x Angstroem
Tr[quadrupol] -14351.530328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.355016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57918E+00 rms(broyden)= 0.57917E+00
rms(prec ) = 0.61210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7412
2.3792 2.3025 1.0346 1.0346 0.9221 0.9221 0.5827 0.5201 0.5201 0.1078
0.2810 0.2810 0.3087 0.2464 0.1999 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.29728715
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404042.90723640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.84967880
PAW double counting = 61654.63987068 -60029.68886129
entropy T*S EENTRO = -0.02242182
eigenvalues EBANDS = -2304.93229695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.41300332 eV
energy without entropy = -401.39058150 energy(sigma->0) = -401.40552938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11572
total energy-change (2. order) :-0.1657815E+01 (-0.2939000E-01)
number of electron 674.0000009 magnetization 31.6120481
augmentation part 200.1306793 magnetization 20.4937179
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.015730 electrons x Angstroem
Tr[quadrupol] -14351.754621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.744899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54483E+00 rms(broyden)= 0.54483E+00
rms(prec ) = 0.56273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8363
3.5753 1.9287 1.4668 1.4668 0.9982 0.9982 0.6621 0.6043 0.6043 0.1078
0.3415 0.2814 0.2814 0.2615 0.2294 0.1992 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90742062
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404043.76731686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.47919785
PAW double counting = 61659.31536210 -60034.58386941
entropy T*S EENTRO = -0.02022459
eigenvalues EBANDS = -2304.75236460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.07081837 eV
energy without entropy = -403.05059378 energy(sigma->0) = -403.06407684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14156
total energy-change (2. order) :-0.4042604E+01 (-0.1709138E+00)
number of electron 674.0000009 magnetization 27.1649580
augmentation part 200.0485814 magnetization 18.2212038
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.015189 electrons x Angstroem
Tr[quadrupol] -14352.223102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.719275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49345E+00 rms(broyden)= 0.49343E+00
rms(prec ) = 0.50796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
5.1228 2.0164 1.5371 1.5371 0.9553 0.9553 0.7366 0.6237 0.6237 0.4365
0.1078 0.2808 0.2808 0.3147 0.2531 0.2260 0.2010 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37159566
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404041.17305922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.08019260
PAW double counting = 61660.31821581 -60036.32485768
entropy T*S EENTRO = -0.01535220
eigenvalues EBANDS = -2308.72113406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.11342257 eV
energy without entropy = -407.09807037 energy(sigma->0) = -407.10830517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13726
total energy-change (2. order) :-0.3228473E+01 (-0.9554153E-01)
number of electron 674.0000009 magnetization 24.0078440
augmentation part 200.0088988 magnetization 17.0467312
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.009380 electrons x Angstroem
Tr[quadrupol] -14352.162833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.388205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57539E+00 rms(broyden)= 0.57537E+00
rms(prec ) = 0.60206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9378
6.0769 2.0617 1.5774 1.5774 0.9660 0.9660 0.7376 0.6516 0.6516 0.4244
0.1078 0.3449 0.2806 0.2806 0.2536 0.2536 0.2154 0.2003 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04052969
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404026.34294802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28274973
PAW double counting = 61602.57306724 -59978.78309745
entropy T*S EENTRO = -0.02686751
eigenvalues EBANDS = -2323.43630555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34189535 eV
energy without entropy = -410.31502784 energy(sigma->0) = -410.33293951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12423
total energy-change (2. order) :-0.1735278E+01 (-0.4304434E-01)
number of electron 674.0000009 magnetization 21.8553168
augmentation part 200.0129284 magnetization 16.3404903
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.015678 electrons x Angstroem
Tr[quadrupol] -14351.845957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.602093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58668E+00 rms(broyden)= 0.58667E+00
rms(prec ) = 0.62442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
6.3655 2.0653 1.6088 1.6088 0.9814 0.9814 0.6678 0.6678 0.7022 0.1078
0.3312 0.3312 0.2861 0.2861 0.2876 0.2876 0.2225 0.2056 0.1975 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05022728
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404008.91309269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72205109
PAW double counting = 61546.69636646 -59923.01080654
entropy T*S EENTRO = -0.02937471
eigenvalues EBANDS = -2339.94352042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07717301 eV
energy without entropy = -412.04779830 energy(sigma->0) = -412.06738144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11198
total energy-change (2. order) :-0.7604831E+00 (-0.1392411E-01)
number of electron 674.0000009 magnetization 21.4266599
augmentation part 200.0174366 magnetization 17.0211329
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.020045 electrons x Angstroem
Tr[quadrupol] -14351.675468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.709995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60065E+00 rms(broyden)= 0.60065E+00
rms(prec ) = 0.63638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
6.2562 2.0731 1.5752 1.5752 0.9642 0.9642 0.7198 0.6550 0.6550 0.4067
0.4272 0.4272 0.1078 0.2818 0.2818 0.3095 0.2635 0.2300 0.1996 0.2080
0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94231997
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403997.32001282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96605115
PAW double counting = 61521.19186158 -59897.66430778
entropy T*S EENTRO = -0.02180349
eigenvalues EBANDS = -2351.28274127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.83765613 eV
energy without entropy = -412.81585264 energy(sigma->0) = -412.83038830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10481
total energy-change (2. order) :-0.8464963E-01 (-0.1238571E-02)
number of electron 674.0000009 magnetization 22.3107199
augmentation part 200.0218153 magnetization 18.1315833
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.017634 electrons x Angstroem
Tr[quadrupol] -14351.643959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.571988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60341E+00 rms(broyden)= 0.60341E+00
rms(prec ) = 0.63807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8955
6.1900 2.0510 1.5552 1.5552 1.1437 0.9562 0.9562 0.6643 0.6643 0.6855
0.4733 0.4733 0.1078 0.2813 0.2813 0.3225 0.2839 0.2394 0.2325 0.2010
0.2042 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08032991
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403995.08191681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87111947
PAW double counting = 61517.66356520 -59894.18033523
entropy T*S EENTRO = -0.01901707
eigenvalues EBANDS = -2353.60702775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92230576 eV
energy without entropy = -412.90328869 energy(sigma->0) = -412.91596673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.2103814E+00 (-0.1030528E-02)
number of electron 674.0000009 magnetization 24.2145278
augmentation part 200.0285874 magnetization 19.5179076
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.019371 electrons x Angstroem
Tr[quadrupol] -14351.725185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.628332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58735E+00 rms(broyden)= 0.58735E+00
rms(prec ) = 0.62098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9133
6.1322 2.0864 2.0231 1.5549 1.5549 0.9643 0.9643 0.6879 0.6879 0.6595
0.5307 0.5307 0.3715 0.1078 0.2808 0.2808 0.3077 0.2425 0.2425 0.2144
0.1992 0.2044 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02398382
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403999.42211044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09534797
PAW double counting = 61530.56040336 -59907.07500018
entropy T*S EENTRO = -0.02480814
eigenvalues EBANDS = -2349.22071722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71192431 eV
energy without entropy = -412.68711617 energy(sigma->0) = -412.70365493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) : 0.2145003E+00 (-0.3700966E-02)
number of electron 674.0000009 magnetization 30.6944903
augmentation part 200.0481506 magnetization 24.8012284
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.023862 electrons x Angstroem
Tr[quadrupol] -14351.887571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.774001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53066E+00 rms(broyden)= 0.53066E+00
rms(prec ) = 0.55613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0598
6.2516 5.4225 1.9955 1.5807 1.5807 1.0414 1.0414 0.7446 0.7446 0.7168
0.6315 0.6315 0.4874 0.1078 0.3475 0.2812 0.2812 0.2963 0.2573 0.2324
0.1999 0.2077 0.1819 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.87830960
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404006.17046677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36025850
PAW double counting = 61563.63239310 -59940.29821481
entropy T*S EENTRO = -0.03186602
eigenvalues EBANDS = -2342.21881413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.49742402 eV
energy without entropy = -412.46555800 energy(sigma->0) = -412.48680201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15594
total energy-change (2. order) : 0.5418324E+00 (-0.2940881E-01)
number of electron 674.0000009 magnetization 35.9091052
augmentation part 200.1174047 magnetization 26.6295560
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.033206 electrons x Angstroem
Tr[quadrupol] -14352.173533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -0.978005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50987E+00 rms(broyden)= 0.50985E+00
rms(prec ) = 0.52142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
8.0722 6.1981 2.0089 1.6124 1.6124 1.0912 1.0912 0.7485 0.7485 0.7170
0.6275 0.6275 0.4296 0.4296 0.1078 0.2812 0.2812 0.3132 0.2878 0.2529
0.2316 0.2000 0.2067 0.1795 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67428985
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404014.67505421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40984885
PAW double counting = 61636.01939126 -60013.27433726
entropy T*S EENTRO = -0.00846404
eigenvalues EBANDS = -2333.45224259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.95559163 eV
energy without entropy = -411.94712758 energy(sigma->0) = -411.95277028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14545
total energy-change (2. order) : 0.5129830E+00 (-0.1467465E-01)
number of electron 674.0000009 magnetization 26.8620947
augmentation part 200.1298710 magnetization 16.5946754
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.059144 electrons x Angstroem
Tr[quadrupol] -14352.218919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -1.918428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73449E+00 rms(broyden)= 0.73448E+00
rms(prec ) = 0.74293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0186
6.9453 4.6835 2.0586 1.6002 1.6002 1.0632 1.0632 0.5584 0.7692 0.7443
0.7443 0.6212 0.6212 0.4695 0.4156 0.1078 0.2812 0.2812 0.3212 0.2925
0.2549 0.2319 0.2000 0.2070 0.1800 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.73379698
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -404017.79340171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.38037105
PAW double counting = 61682.50711540 -60060.21088384
entropy T*S EENTRO = 0.00398858
eigenvalues EBANDS = -2329.41457159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44260860 eV
energy without entropy = -411.44659718 energy(sigma->0) = -411.44393813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15283
total energy-change (2. order) :-0.1839599E+01 (-0.2911096E-01)
number of electron 674.0000009 magnetization 17.6755416
augmentation part 200.1294424 magnetization 9.5565724
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.022997 electrons x Angstroem
Tr[quadrupol] -14351.689689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.745961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45793E+00 rms(broyden)= 0.45792E+00
rms(prec ) = 0.46642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
10.2592 2.3120 2.3120 2.1029 1.7086 1.7086 1.1255 1.1255 0.7263 0.7263
0.6143 0.6143 0.6578 0.6578 0.5764 0.1078 0.3532 0.2811 0.2811 0.3037
0.2596 0.2596 0.2318 0.2000 0.2071 0.1801 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90635102
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403992.44019857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98121384
PAW double counting = 61566.62909254 -59943.62092386
entropy T*S EENTRO = -0.01489513
eigenvalues EBANDS = -2356.07382423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28220788 eV
energy without entropy = -413.26731275 energy(sigma->0) = -413.27724283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16058
total energy-change (2. order) : 0.6195335E-01 (-0.3759796E-01)
number of electron 674.0000009 magnetization 11.9327434
augmentation part 200.1287304 magnetization 8.1217018
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.029964 electrons x Angstroem
Tr[quadrupol] -14350.672925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.793130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58101E+00 rms(broyden)= 0.58098E+00
rms(prec ) = 0.59739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
13.2241 2.4740 2.4740 2.0832 1.7284 1.7284 1.1759 1.1759 0.7215 0.7215
0.6879 0.6879 0.6103 0.6103 0.5317 0.1078 0.3564 0.2811 0.2811 0.3194
0.2871 0.2587 0.2000 0.2071 0.2322 0.2293 0.1800 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44543047
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403946.68507710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61869165
PAW double counting = 61466.19905861 -59843.20933292
entropy T*S EENTRO = -0.02150995
eigenvalues EBANDS = -2402.91849182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22025452 eV
energy without entropy = -413.19874458 energy(sigma->0) = -413.21308454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14964
total energy-change (2. order) :-0.8003501E+00 (-0.1674636E-01)
number of electron 674.0000009 magnetization 7.2216344
augmentation part 200.1314091 magnetization 5.4663779
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.067133 electrons x Angstroem
Tr[quadrupol] -14350.335129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 4.180603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50285E+00 rms(broyden)= 0.50284E+00
rms(prec ) = 0.51544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
15.4152 2.4759 2.4759 2.0681 1.7408 1.7408 1.1906 1.1906 0.7005 0.7005
0.6927 0.6927 0.5937 0.5937 0.4649 0.4649 0.1078 0.3576 0.2812 0.2812
0.2993 0.2625 0.2447 0.2319 0.2000 0.2070 0.1792 0.1683 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.83279817
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403918.31305384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57428115
PAW double counting = 61441.76078558 -59819.19857148
entropy T*S EENTRO = 0.00560747
eigenvalues EBANDS = -2434.03342814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02060458 eV
energy without entropy = -414.02621205 energy(sigma->0) = -414.02247373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13434
total energy-change (2. order) :-0.8640480E+00 (-0.7821155E-02)
number of electron 674.0000009 magnetization 5.1569469
augmentation part 200.1496854 magnetization 4.0489404
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.081845 electrons x Angstroem
Tr[quadrupol] -14349.711754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction 3.631570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29090E+00 rms(broyden)= 0.29090E+00
rms(prec ) = 0.29562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
15.7633 2.4838 2.4838 2.0689 1.7351 1.7351 1.1912 1.1912 0.6943 0.6943
0.6877 0.6877 0.5912 0.5912 0.4571 0.4571 0.3573 0.1078 0.2812 0.2812
0.2970 0.2614 0.2319 0.2265 0.2001 0.2066 0.1793 0.1696 0.1705 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.28370103
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403897.85030730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55336964
PAW double counting = 61425.92707879 -59803.60773483
entropy T*S EENTRO = 0.01700057
eigenvalues EBANDS = -2453.55873703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88465261 eV
energy without entropy = -414.90165318 energy(sigma->0) = -414.89031946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.2849632E+00 (-0.1724302E-02)
number of electron 674.0000009 magnetization 5.1764714
augmentation part 200.1606751 magnetization 4.3468843
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.086385 electrons x Angstroem
Tr[quadrupol] -14349.462482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 3.059786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22650E+00 rms(broyden)= 0.22649E+00
rms(prec ) = 0.23067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
16.0059 2.6397 2.6397 2.0348 1.7058 1.7058 1.1921 1.1921 0.6213 0.6213
0.6752 0.6752 0.7025 0.7025 0.5995 0.5995 0.5226 0.1078 0.3767 0.2812
0.2812 0.3394 0.2984 0.2600 0.2506 0.2318 0.2000 0.2071 0.1801 0.1700
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.71189510
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403888.04245443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21235028
PAW double counting = 61423.21924153 -59800.98607354
entropy T*S EENTRO = 0.00917079
eigenvalues EBANDS = -2462.64472201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16961578 eV
energy without entropy = -415.17878657 energy(sigma->0) = -415.17267271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) :-0.1003933E+00 (-0.9586554E-03)
number of electron 674.0000009 magnetization 3.8126834
augmentation part 200.1727127 magnetization 3.0345392
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.087793 electrons x Angstroem
Tr[quadrupol] -14349.264255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction 2.585770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20609E+00 rms(broyden)= 0.20608E+00
rms(prec ) = 0.21298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
18.6051 2.6174 2.6174 1.9195 1.9195 1.5906 1.3027 1.3027 1.0039 1.0039
0.6528 0.6528 0.6785 0.6785 0.5907 0.5907 0.5538 0.5538 0.1078 0.3554
0.2812 0.2812 0.3069 0.2786 0.2543 0.2509 0.2319 0.2000 0.2071 0.1801
0.1692 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.23787124
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403883.01873727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08265390
PAW double counting = 61447.06630407 -59825.02954711
entropy T*S EENTRO = 0.00856286
eigenvalues EBANDS = -2466.96809327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27000907 eV
energy without entropy = -415.27857192 energy(sigma->0) = -415.27286335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12318
total energy-change (2. order) :-0.4744436E+00 (-0.3327817E-02)
number of electron 674.0000009 magnetization 1.5463519
augmentation part 200.2021388 magnetization 1.0985265
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.106483 electrons x Angstroem
Tr[quadrupol] -14348.517191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000332 eV
added-field ion interaction 2.183125 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13428E+00 rms(broyden)= 0.13428E+00
rms(prec ) = 0.13972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
20.8104 2.3627 2.3627 2.2399 2.2399 1.4274 1.4274 1.3780 1.0662 1.0662
0.6872 0.6872 0.7059 0.7059 0.6407 0.5803 0.5803 0.5371 0.1078 0.3847
0.3503 0.2812 0.2812 0.3040 0.2785 0.2564 0.2474 0.2318 0.2000 0.2071
0.1801 0.1692 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83512008
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403858.94812191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41573703
PAW double counting = 61507.59517445 -59886.31734499
entropy T*S EENTRO = 0.00289312
eigenvalues EBANDS = -2489.67888693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74445262 eV
energy without entropy = -415.74734575 energy(sigma->0) = -415.74541700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11967
total energy-change (2. order) :-0.3207103E+00 (-0.2686240E-02)
number of electron 674.0000009 magnetization 1.1596255
augmentation part 200.2244904 magnetization 1.1663987
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.141993 electrons x Angstroem
Tr[quadrupol] -14348.152860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000590 eV
added-field ion interaction 6.724043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10079E+00 rms(broyden)= 0.10079E+00
rms(prec ) = 0.10433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
21.2709 2.4232 2.4232 2.1988 2.1988 1.4384 1.4384 1.4564 1.1207 1.1207
0.7584 0.7584 0.6836 0.6836 0.6440 0.5709 0.5709 0.4879 0.4879 0.1078
0.2812 0.2812 0.3494 0.3405 0.2998 0.2706 0.2513 0.2513 0.2318 0.2000
0.2071 0.1801 0.1692 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.37578008
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403838.05089114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94673403
PAW double counting = 61508.24314989 -59887.20814583
entropy T*S EENTRO = -0.00059951
eigenvalues EBANDS = -2514.72216697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06516293 eV
energy without entropy = -416.06456342 energy(sigma->0) = -416.06496309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10761
total energy-change (2. order) :-0.2526839E+00 (-0.7610051E-03)
number of electron 674.0000009 magnetization 1.0784865
augmentation part 200.2275797 magnetization 1.1496793
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.159202 electrons x Angstroem
Tr[quadrupol] -14348.096453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000741 eV
added-field ion interaction 9.913991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87744E-01 rms(broyden)= 0.87743E-01
rms(prec ) = 0.93564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
21.6550 2.3667 2.3667 2.1668 2.1668 1.5262 1.5262 1.5434 1.1391 1.1391
0.8029 0.8029 0.6775 0.6775 0.6503 0.5665 0.5665 0.5350 0.5350 0.4038
0.1078 0.3578 0.2812 0.2812 0.3033 0.2801 0.2539 0.2539 0.2000 0.2071
0.2320 0.2347 0.1801 0.1692 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.56557670
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403831.25960204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67421394
PAW double counting = 61499.62564781 -59878.46526515
entropy T*S EENTRO = -0.00058298
eigenvalues EBANDS = -2524.80881162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31784683 eV
energy without entropy = -416.31726384 energy(sigma->0) = -416.31765250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.1529659E+00 (-0.6599845E-03)
number of electron 674.0000009 magnetization 0.7233925
augmentation part 200.2224824 magnetization 0.7983914
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.162712 electrons x Angstroem
Tr[quadrupol] -14347.912458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000775 eV
added-field ion interaction 11.103513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77255E-01 rms(broyden)= 0.77254E-01
rms(prec ) = 0.82459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
22.4988 2.4173 2.4173 2.1837 2.1837 1.7150 1.4677 1.4677 0.9881 0.9881
0.9024 0.9024 0.9219 0.6488 0.6488 0.5851 0.5851 0.6088 0.6088 0.4932
0.1078 0.3612 0.2812 0.2812 0.3254 0.3019 0.2721 0.2554 0.2472 0.2318
0.2000 0.2071 0.1801 0.1692 0.1677 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.75506592
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403825.32611273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52336298
PAW double counting = 61496.29466574 -59874.98706183
entropy T*S EENTRO = -0.00091411
eigenvalues EBANDS = -2532.08079518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47081268 eV
energy without entropy = -416.46989857 energy(sigma->0) = -416.47050798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12010
total energy-change (2. order) :-0.1332145E+00 (-0.1515089E-02)
number of electron 674.0000009 magnetization 0.3780222
augmentation part 200.2100729 magnetization 0.5054011
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.161498 electrons x Angstroem
Tr[quadrupol] -14347.403688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000763 eV
added-field ion interaction 11.020646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65153E-01 rms(broyden)= 0.65151E-01
rms(prec ) = 0.68710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3586
22.9475 2.4692 2.4692 2.1864 2.1864 1.9036 1.3761 1.3761 1.2487 1.0189
1.0189 0.7547 0.7547 0.6525 0.6525 0.7531 0.7002 0.5869 0.5869 0.5011
0.4048 0.1078 0.3524 0.2812 0.2812 0.3098 0.2899 0.2731 0.2547 0.2474
0.2318 0.2000 0.2071 0.1801 0.1692 0.1678 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.67221043
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403811.62532624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38842190
PAW double counting = 61496.38866466 -59874.86233043
entropy T*S EENTRO = -0.00141746
eigenvalues EBANDS = -2545.91522652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60402714 eV
energy without entropy = -416.60260968 energy(sigma->0) = -416.60355465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) :-0.5989027E-01 (-0.6978881E-03)
number of electron 674.0000009 magnetization 0.5150401
augmentation part 200.2057059 magnetization 0.6801816
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.164677 electrons x Angstroem
Tr[quadrupol] -14347.043653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000793 eV
added-field ion interaction 10.746300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56354E-01 rms(broyden)= 0.56353E-01
rms(prec ) = 0.57909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
23.1642 2.5974 2.2015 2.2015 2.2976 2.2976 1.5541 1.3839 1.3839 1.0393
1.0393 0.9705 0.7724 0.7724 0.6462 0.6462 0.6399 0.5797 0.5797 0.5334
0.5334 0.1078 0.3548 0.3486 0.2812 0.2812 0.3027 0.2824 0.2615 0.2538
0.2482 0.2318 0.2000 0.2071 0.1801 0.1692 0.1677 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.39783348
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403801.30073305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31684008
PAW double counting = 61494.68045395 -59873.03876853
entropy T*S EENTRO = -0.00094431
eigenvalues EBANDS = -2556.06957555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66391741 eV
energy without entropy = -416.66297309 energy(sigma->0) = -416.66360264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.4818379E-01 (-0.6844211E-03)
number of electron 674.0000009 magnetization 0.6977605
augmentation part 200.2091725 magnetization 0.7978187
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.165289 electrons x Angstroem
Tr[quadrupol] -14346.736509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000799 eV
added-field ion interaction 10.293083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57509E-01 rms(broyden)= 0.57508E-01
rms(prec ) = 0.63786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
23.2514 3.3152 2.2153 2.2153 2.1480 2.1480 1.7401 1.4257 1.4257 1.0785
1.0785 0.8007 0.8007 0.8286 0.6414 0.6414 0.6613 0.6613 0.5760 0.5760
0.5574 0.1078 0.3915 0.3570 0.2812 0.2812 0.3188 0.3003 0.2758 0.2544
0.2544 0.2465 0.2318 0.2000 0.2071 0.1801 0.1692 0.1677 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.94461067
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403792.10718321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25255550
PAW double counting = 61494.45659447 -59872.74502506
entropy T*S EENTRO = -0.00102132
eigenvalues EBANDS = -2564.86360875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71210120 eV
energy without entropy = -416.71107988 energy(sigma->0) = -416.71176076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11843
total energy-change (2. order) :-0.2160352E-02 (-0.8308385E-03)
number of electron 674.0000009 magnetization 0.3671923
augmentation part 200.2142610 magnetization 0.3966616
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.157215 electrons x Angstroem
Tr[quadrupol] -14346.355853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000723 eV
added-field ion interaction 9.321206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47593E-01 rms(broyden)= 0.47593E-01
rms(prec ) = 0.51982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
23.3659 3.8351 2.2242 2.2242 2.1072 2.1072 1.9258 1.4853 1.4853 1.1023
1.1023 0.8844 0.8844 0.8345 0.8345 0.6563 0.6563 0.6657 0.5783 0.5783
0.5291 0.5291 0.1078 0.3596 0.3596 0.2812 0.2812 0.3071 0.2984 0.2744
0.2000 0.2071 0.2318 0.2552 0.2470 0.2470 0.1801 0.1692 0.1677 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.97280981
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403781.62195708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23031006
PAW double counting = 61495.85676893 -59874.09762572
entropy T*S EENTRO = -0.00108128
eigenvalues EBANDS = -2574.40446279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71426155 eV
energy without entropy = -416.71318027 energy(sigma->0) = -416.71390112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12122
total energy-change (2. order) :-0.1098462E+00 (-0.8805304E-03)
number of electron 674.0000009 magnetization -0.1439012
augmentation part 200.2183964 magnetization -0.1015616
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.138985 electrons x Angstroem
Tr[quadrupol] -14345.902129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000565 eV
added-field ion interaction 7.410985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31565E-01 rms(broyden)= 0.31563E-01
rms(prec ) = 0.36017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
23.5847 4.7997 2.2202 2.2202 2.2745 2.2745 1.8901 1.4502 1.4502 1.3705
1.0172 1.0172 1.0909 0.8021 0.8021 0.6577 0.6577 0.7108 0.5753 0.5753
0.5950 0.5436 0.4170 0.1078 0.3542 0.3542 0.2812 0.2812 0.3062 0.2951
0.2721 0.2000 0.2071 0.2318 0.2553 0.2481 0.2449 0.1801 0.1692 0.1677
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.06274659
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403769.69833749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09714721
PAW double counting = 61493.59161057 -59871.78287361
entropy T*S EENTRO = -0.00086277
eigenvalues EBANDS = -2584.44451479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82410778 eV
energy without entropy = -416.82324500 energy(sigma->0) = -416.82382019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12111
total energy-change (2. order) :-0.1352290E+00 (-0.8477506E-03)
number of electron 674.0000009 magnetization -0.2899009
augmentation part 200.2195132 magnetization -0.2074202
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.121721 electrons x Angstroem
Tr[quadrupol] -14345.544431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000433 eV
added-field ion interaction 5.764083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35584E-01 rms(broyden)= 0.35584E-01
rms(prec ) = 0.40432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
23.7416 6.7492 2.2264 2.2264 2.0997 2.0997 1.9204 1.9204 1.4494 1.4494
1.0161 1.0161 1.0459 0.7993 0.7993 0.7635 0.6532 0.6532 0.5774 0.5774
0.6345 0.5389 0.4580 0.4580 0.1078 0.2812 0.2812 0.3533 0.3433 0.3017
0.2940 0.2705 0.2000 0.2071 0.2318 0.2552 0.2487 0.2437 0.1801 0.1692
0.1677 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.41597685
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403760.13264931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94969876
PAW double counting = 61488.15228170 -59866.26932527
entropy T*S EENTRO = -0.00037190
eigenvalues EBANDS = -2592.42592412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95933678 eV
energy without entropy = -416.95896488 energy(sigma->0) = -416.95921281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11187
total energy-change (2. order) :-0.7970499E-01 (-0.2780487E-03)
number of electron 674.0000009 magnetization -0.3292594
augmentation part 200.2179277 magnetization -0.2400506
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.113794 electrons x Angstroem
Tr[quadrupol] -14345.402395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction 5.049176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35954E-01 rms(broyden)= 0.35954E-01
rms(prec ) = 0.37556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
23.8855 8.6193 2.2257 2.2257 2.2914 2.1815 2.1815 1.4665 1.4665 1.3686
1.3686 1.0177 1.0177 0.8231 0.8231 0.6523 0.6523 0.6946 0.6946 0.5789
0.5789 0.6340 0.5183 0.5183 0.1078 0.3669 0.3669 0.2812 0.2812 0.3207
0.3005 0.2943 0.2707 0.2000 0.2071 0.2318 0.2551 0.2485 0.2438 0.1801
0.1692 0.1677 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.70112462
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403756.65784573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86865846
PAW double counting = 61490.26662229 -59868.37851916
entropy T*S EENTRO = -0.00021764
eigenvalues EBANDS = -2595.18984112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03904177 eV
energy without entropy = -417.03882412 energy(sigma->0) = -417.03896922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10877
total energy-change (2. order) :-0.7953541E-01 (-0.1157263E-03)
number of electron 674.0000009 magnetization -0.3451795
augmentation part 200.2181375 magnetization -0.2474723
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.106892 electrons x Angstroem
Tr[quadrupol] -14345.325301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000334 eV
added-field ion interaction 4.423990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25563E-01 rms(broyden)= 0.25563E-01
rms(prec ) = 0.26987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4823
23.9879 9.6324 2.2182 2.2182 2.3582 2.3582 2.2967 1.4721 1.4721 1.3728
1.3728 1.0234 1.0234 0.8315 0.8315 0.7694 0.7694 0.6572 0.6572 0.6449
0.5768 0.5768 0.5381 0.5381 0.1078 0.3986 0.3672 0.2812 0.2812 0.3462
0.3109 0.3006 0.2891 0.2000 0.2071 0.2697 0.2318 0.2552 0.2486 0.2437
0.1801 0.1692 0.1677 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.07598303
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403755.08956566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78212526
PAW double counting = 61496.74128945 -59874.92589839
entropy T*S EENTRO = -0.00039182
eigenvalues EBANDS = -2596.05309557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11857717 eV
energy without entropy = -417.11818536 energy(sigma->0) = -417.11844657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10631
total energy-change (2. order) :-0.4259862E-01 (-0.4605425E-04)
number of electron 674.0000009 magnetization -0.2799580
augmentation part 200.2197154 magnetization -0.1806243
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.100091 electrons x Angstroem
Tr[quadrupol] -14345.303090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction 3.843893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19394E-01 rms(broyden)= 0.19394E-01
rms(prec ) = 0.20669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
23.7996 10.1740 2.0442 2.0442 2.5786 1.9101 1.6771 1.6771 1.6640 0.8159
0.8159 0.9299 0.9299 0.6075 0.6075 0.6829 0.6829 0.5722 0.5722 0.5722
0.3843 0.3843 0.1296 0.3462 0.3462 0.1815 0.1692 0.1677 0.1661 0.3084
0.3084 0.2001 0.2063 0.2990 0.2299 0.2824 0.2703 0.2530 0.2494 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.49592681
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403754.98005377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73378747
PAW double counting = 61499.59673587 -59877.84789281
entropy T*S EENTRO = -0.00062925
eigenvalues EBANDS = -2595.51002664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16117580 eV
energy without entropy = -417.16054655 energy(sigma->0) = -417.16096605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.1542634E-01 (-0.2402332E-04)
number of electron 674.0000009 magnetization -0.2053927
augmentation part 200.2200234 magnetization -0.1258903
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.094867 electrons x Angstroem
Tr[quadrupol] -14345.323711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction 3.643286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14259E-01 rms(broyden)= 0.14259E-01
rms(prec ) = 0.14604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
23.6280 10.8211 2.6433 2.0381 2.0381 1.8231 1.8231 1.6930 1.6930 1.0931
0.8083 0.8083 0.8324 0.8324 0.8267 0.6216 0.6216 0.6092 0.6092 0.5563
0.4317 0.4317 0.1362 0.3598 0.3598 0.3297 0.1817 0.1692 0.1677 0.1661
0.2001 0.3158 0.3035 0.2992 0.2064 0.2304 0.2711 0.2611 0.2532 0.2442
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.29535029
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403755.83582756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71942684
PAW double counting = 61500.01440780 -59878.29205266
entropy T*S EENTRO = -0.00075310
eigenvalues EBANDS = -2594.42813027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17660214 eV
energy without entropy = -417.17584904 energy(sigma->0) = -417.17635110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10436
total energy-change (2. order) :-0.6514565E-02 (-0.1262389E-04)
number of electron 674.0000009 magnetization -0.1310929
augmentation part 200.2187965 magnetization -0.0734246
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.088718 electrons x Angstroem
Tr[quadrupol] -14345.331792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction 3.142419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10479E-01 rms(broyden)= 0.10479E-01
rms(prec ) = 0.10771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
23.4061 11.5075 2.7318 2.0590 2.0590 1.9995 1.9995 1.7057 1.7057 1.4810
0.8088 0.8088 0.9315 0.9315 0.6046 0.6046 0.6663 0.6663 0.6158 0.5444
0.5444 0.4006 0.1362 0.3831 0.3496 0.3496 0.3418 0.1816 0.1692 0.1677
0.1661 0.3042 0.3042 0.3021 0.2001 0.2065 0.2304 0.2702 0.2443 0.2487
0.2532 0.2532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.79451567
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403756.87014322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71986679
PAW double counting = 61499.06118977 -59877.33759689
entropy T*S EENTRO = -0.00088956
eigenvalues EBANDS = -2592.90103578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18311670 eV
energy without entropy = -417.18222714 energy(sigma->0) = -417.18282018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) :-0.2757780E-02 (-0.9777874E-05)
number of electron 674.0000009 magnetization -0.1034093
augmentation part 200.2176303 magnetization -0.0665168
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.083090 electrons x Angstroem
Tr[quadrupol] -14345.356578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction 2.943074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71533E-02 rms(broyden)= 0.71531E-02
rms(prec ) = 0.78131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
23.2865 11.9439 2.7195 2.0626 2.0626 2.1764 2.1764 1.7379 1.7379 1.5340
0.9835 0.9835 0.8092 0.8092 0.7055 0.7055 0.5919 0.5919 0.6176 0.5662
0.5662 0.4682 0.4119 0.1364 0.3568 0.3568 0.3454 0.1816 0.1691 0.1677
0.1661 0.3185 0.3072 0.2948 0.2948 0.2000 0.2065 0.2304 0.2701 0.2531
0.2496 0.2444 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.59519880
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403758.09938664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72413449
PAW double counting = 61497.89040154 -59876.16425770
entropy T*S EENTRO = -0.00099793
eigenvalues EBANDS = -2591.48194357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18587448 eV
energy without entropy = -417.18487655 energy(sigma->0) = -417.18554184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8006
total energy-change (2. order) :-0.1509992E-02 (-0.3714420E-05)
number of electron 674.0000009 magnetization -0.0676475
augmentation part 200.2174545 magnetization -0.0386979
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.079172 electrons x Angstroem
Tr[quadrupol] -14345.362331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000183 eV
added-field ion interaction 2.568088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59217E-02 rms(broyden)= 0.59215E-02
rms(prec ) = 0.68285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
23.1679 12.1937 2.0537 2.0537 2.5422 2.3034 2.3034 1.7934 1.7934 1.1881
1.1881 1.1115 0.8094 0.8094 0.7404 0.7404 0.6068 0.6068 0.6927 0.5916
0.5514 0.5514 0.4056 0.4056 0.1366 0.3548 0.3548 0.3393 0.1815 0.1661
0.1692 0.1677 0.2001 0.3151 0.2063 0.3043 0.2990 0.2839 0.2303 0.2699
0.2534 0.2496 0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.22023153
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403758.83860423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72547625
PAW double counting = 61497.44152400 -59875.72271184
entropy T*S EENTRO = -0.00103829
eigenvalues EBANDS = -2590.36323842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18738448 eV
energy without entropy = -417.18634618 energy(sigma->0) = -417.18703838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7641
total energy-change (2. order) :-0.1222564E-02 (-0.2972713E-05)
number of electron 674.0000009 magnetization -0.0161729
augmentation part 200.2174961 magnetization 0.0039210
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.076029 electrons x Angstroem
Tr[quadrupol] -14345.368006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 2.239280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38754E-02 rms(broyden)= 0.38752E-02
rms(prec ) = 0.42771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
17.0797 12.6457 2.5037 1.6855 1.6855 2.1242 2.0316 2.0316 1.3207 0.8581
0.8581 1.0392 0.6391 0.6391 0.7441 0.6364 0.6364 0.6441 0.4907 0.4352
0.4352 0.1227 0.3796 0.3796 0.3524 0.1791 0.1661 0.1677 0.1689 0.3267
0.2061 0.3050 0.2948 0.2334 0.2804 0.2728 0.2605 0.2488 0.2439 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89143813
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403759.53839517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72679183
PAW double counting = 61497.33591638 -59875.62684653
entropy T*S EENTRO = -0.00105625
eigenvalues EBANDS = -2589.32743194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18860704 eV
energy without entropy = -417.18755079 energy(sigma->0) = -417.18825496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6903
total energy-change (2. order) : 0.3067959E-03 (-0.2189320E-05)
number of electron 674.0000009 magnetization -0.0303784
augmentation part 200.2171908 magnetization -0.0217896
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.074241 electrons x Angstroem
Tr[quadrupol] -14345.369543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 1.965122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21065E-02 rms(broyden)= 0.21061E-02
rms(prec ) = 0.24699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
16.9739 12.6740 1.7891 1.7891 2.5418 2.1607 2.1607 2.1490 1.2898 1.1131
0.8575 0.8575 0.6362 0.6362 0.7443 0.6530 0.6530 0.6672 0.4917 0.1148
0.4282 0.4282 0.3919 0.3919 0.3763 0.3369 0.3220 0.1787 0.1689 0.1661
0.1677 0.2063 0.3004 0.2956 0.2331 0.2744 0.2744 0.2615 0.2485 0.2444
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.61728747
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403760.10079627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73046330
PAW double counting = 61497.22937010 -59875.51685382
entropy T*S EENTRO = -0.00105336
eigenvalues EBANDS = -2588.49769420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18830024 eV
energy without entropy = -417.18724689 energy(sigma->0) = -417.18794912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6690
total energy-change (2. order) :-0.5815461E-03 (-0.9304611E-06)
number of electron 674.0000009 magnetization -0.0069799
augmentation part 200.2171474 magnetization 0.0037699
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.072833 electrons x Angstroem
Tr[quadrupol] -14345.365487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 1.710533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18934E-02 rms(broyden)= 0.18931E-02
rms(prec ) = 0.21962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
17.0756 12.7602 2.8664 2.4834 2.0777 2.0777 1.5939 1.5939 0.9613 0.9613
1.0837 1.0837 1.0634 0.6599 0.6599 0.7069 0.7069 0.6321 0.4868 0.4868
0.4582 0.4582 0.1144 0.3858 0.3858 0.3571 0.1787 0.1661 0.1684 0.1684
0.2044 0.2195 0.3245 0.3103 0.2959 0.2837 0.2733 0.2672 0.2535 0.2485
0.2446 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.36270517
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403760.43219095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73083976
PAW double counting = 61496.90406440 -59875.19206971
entropy T*S EENTRO = -0.00105188
eigenvalues EBANDS = -2587.91215510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18888179 eV
energy without entropy = -417.18782991 energy(sigma->0) = -417.18853116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6585
total energy-change (2. order) :-0.2513867E-03 (-0.7808789E-06)
number of electron 674.0000009 magnetization -0.0019349
augmentation part 200.2169131 magnetization 0.0026991
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.071421 electrons x Angstroem
Tr[quadrupol] -14345.355683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 1.251187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10033E-02 rms(broyden)= 0.10027E-02
rms(prec ) = 0.10771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
17.0367 12.7570 3.2728 2.5264 2.0798 2.0798 1.5708 1.5708 1.1238 1.1238
1.0854 0.9736 0.9736 0.8164 0.8164 0.6472 0.6472 0.6246 0.6246 0.5125
0.4737 0.1136 0.4229 0.4229 0.3791 0.3632 0.1775 0.1661 0.1687 0.1677
0.1994 0.3372 0.2159 0.3210 0.3069 0.2957 0.2809 0.2732 0.2635 0.2528
0.2485 0.2444 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.90336520
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403760.97773667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73277521
PAW double counting = 61496.79039109 -59875.07893322
entropy T*S EENTRO = -0.00105850
eigenvalues EBANDS = -2586.90891281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18913318 eV
energy without entropy = -417.18807468 energy(sigma->0) = -417.18878034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6453
total energy-change (2. order) :-0.3225215E-03 (-0.4980766E-06)
number of electron 674.0000009 magnetization -0.0153824
augmentation part 200.2167784 magnetization -0.0129074
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.069065 electrons x Angstroem
Tr[quadrupol] -14345.486485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction 3.682684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12552E-02 rms(broyden)= 0.12547E-02
rms(prec ) = 0.17142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
16.4914 12.6874 3.5855 2.5313 2.2927 2.0371 1.6328 1.6328 1.2286 1.2286
1.1021 1.1021 0.9246 0.9246 0.8082 0.6472 0.6472 0.6285 0.6285 0.5011
0.5011 0.1052 0.4321 0.4321 0.3897 0.3770 0.3613 0.1777 0.1690 0.1661
0.1674 0.1991 0.2158 0.3210 0.3171 0.3037 0.2952 0.2808 0.2733 0.2642
0.2538 0.2486 0.2448 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.33487184
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.35689399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73394456
PAW double counting = 61496.65580628 -59874.94462358
entropy T*S EENTRO = -0.00106117
eigenvalues EBANDS = -2588.96247615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18945570 eV
energy without entropy = -417.18839453 energy(sigma->0) = -417.18910197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6279
total energy-change (2. order) :-0.4364575E-03 (-0.4087175E-06)
number of electron 674.0000009 magnetization -0.0049174
augmentation part 200.2169198 magnetization -0.0003091
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.067486 electrons x Angstroem
Tr[quadrupol] -14345.538634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction 4.605268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15640E-02 rms(broyden)= 0.15637E-02
rms(prec ) = 0.20874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
11.2476 11.2476 3.6456 1.7171 1.7171 2.3572 2.2315 1.8325 1.7447 1.1000
0.7553 0.7553 0.8294 0.8294 0.5852 0.5852 0.7006 0.6142 0.6142 0.4750
0.4750 0.1113 0.3766 0.3766 0.1660 0.1671 0.1689 0.1764 0.2004 0.3304
0.3264 0.3121 0.2980 0.2918 0.2805 0.2691 0.2394 0.2518 0.2431 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.25746228
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.50628061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73398356
PAW double counting = 61496.51491755 -59874.80415083
entropy T*S EENTRO = -0.00105528
eigenvalues EBANDS = -2589.73574534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18989216 eV
energy without entropy = -417.18883688 energy(sigma->0) = -417.18954040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4522
total energy-change (2. order) :-0.1190037E-03 (-0.1894386E-06)
number of electron 674.0000009 magnetization 0.0033482
augmentation part 200.2168686 magnetization 0.0052797
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.066973 electrons x Angstroem
Tr[quadrupol] -14345.552939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 4.770074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63505E-03 rms(broyden)= 0.63413E-03
rms(prec ) = 0.70547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
11.4326 11.4326 4.0067 2.4523 1.6375 1.6375 2.1001 2.1001 1.7950 1.1239
1.1239 0.8384 0.7866 0.5856 0.5856 0.6730 0.6730 0.6645 0.6645 0.5417
0.4794 0.4794 0.0762 0.3771 0.3771 0.1763 0.1660 0.1687 0.1673 0.2013
0.3255 0.3255 0.3113 0.2967 0.2807 0.2746 0.2682 0.2376 0.2428 0.2465
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.42226984
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.69914438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73456228
PAW double counting = 61496.51906274 -59874.80878772
entropy T*S EENTRO = -0.00105655
eigenvalues EBANDS = -2589.70789389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19001116 eV
energy without entropy = -417.18895461 energy(sigma->0) = -417.18965897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6093
total energy-change (2. order) :-0.2070026E-03 (-0.2544753E-06)
number of electron 674.0000009 magnetization 0.0000498
augmentation part 200.2168839 magnetization 0.0001395
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.067298 electrons x Angstroem
Tr[quadrupol] -14345.544239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 4.592415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11340E-02 rms(broyden)= 0.11334E-02
rms(prec ) = 0.16063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
11.4466 11.4466 4.0067 2.4735 2.4735 1.7041 1.7041 1.8814 1.5848 1.5848
1.0753 0.7064 0.7064 0.8450 0.8450 0.6240 0.6240 0.6700 0.6700 0.5844
0.0444 0.4812 0.4436 0.3845 0.1769 0.1660 0.1686 0.1672 0.2021 0.3521
0.3232 0.3232 0.3257 0.3150 0.3001 0.2789 0.2709 0.2664 0.2371 0.2441
0.2484 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.24460963
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.81717842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73488701
PAW double counting = 61496.56831544 -59874.85822795
entropy T*S EENTRO = -0.00105268
eigenvalues EBANDS = -2589.41254771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19021816 eV
energy without entropy = -417.18916548 energy(sigma->0) = -417.18986727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3382
total energy-change (2. order) :-0.1569824E-03 (-0.6268821E-07)
number of electron 674.0000009 magnetization -0.0031866
augmentation part 200.2169042 magnetization -0.0022403
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.067703 electrons x Angstroem
Tr[quadrupol] -14345.531733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 4.418082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10544E-02 rms(broyden)= 0.10539E-02
rms(prec ) = 0.15304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
11.7956 11.7956 4.0049 2.5667 2.5667 1.7084 1.7084 1.9009 1.5557 1.5557
1.0030 0.7709 0.7709 0.8409 0.8042 0.8042 0.6819 0.5748 0.5748 0.6313
0.0487 0.4850 0.4850 0.4106 0.3854 0.1771 0.1660 0.1674 0.1688 0.2039
0.3582 0.3337 0.3189 0.3189 0.3151 0.2296 0.2971 0.2807 0.2724 0.2671
0.2489 0.2465 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.07027538
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.80473389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73472046
PAW double counting = 61496.61970034 -59874.90948491
entropy T*S EENTRO = -0.00105051
eigenvalues EBANDS = -2589.25077855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19037514 eV
energy without entropy = -417.18932464 energy(sigma->0) = -417.19002498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.5750318E-04 (-0.9300259E-08)
number of electron 674.0000009 magnetization -0.0069951
augmentation part 200.2169293 magnetization -0.0052865
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.067744 electrons x Angstroem
Tr[quadrupol] -14345.529524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 4.420766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66650E-03 rms(broyden)= 0.66566E-03
rms(prec ) = 0.90576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
12.3182 12.3182 4.0029 2.6666 2.6666 1.6774 1.6774 1.9536 1.5228 1.5228
1.0971 0.7887 0.7887 0.9119 0.9119 0.8368 0.6276 0.6276 0.6869 0.6869
0.5600 0.0467 0.4764 0.4764 0.3975 0.3633 0.3633 0.1767 0.1685 0.1672
0.1660 0.3272 0.3272 0.2040 0.2103 0.3136 0.2975 0.2801 0.2723 0.2687
0.2591 0.2444 0.2457 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.07295924
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.77136886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73450440
PAW double counting = 61496.60734588 -59874.89693798
entropy T*S EENTRO = -0.00104930
eigenvalues EBANDS = -2589.28686255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19043265 eV
energy without entropy = -417.18938335 energy(sigma->0) = -417.19008288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3401
total energy-change (2. order) :-0.1403473E-03 (-0.4825533E-07)
number of electron 674.0000009 magnetization -0.0047013
augmentation part 200.2169424 magnetization -0.0022857
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.067967 electrons x Angstroem
Tr[quadrupol] -14345.516054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction 4.232501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47211E-03 rms(broyden)= 0.47092E-03
rms(prec ) = 0.52222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
12.4536 5.6169 5.6169 2.7693 2.2671 1.9103 1.4940 1.4940 1.2171 1.2171
0.8111 0.8111 0.8887 0.6147 0.6147 0.7323 0.7323 0.6230 0.6230 0.0364
0.4769 0.4769 0.4223 0.1705 0.1674 0.1660 0.1880 0.2075 0.3658 0.3551
0.3378 0.2998 0.2998 0.3085 0.2796 0.2656 0.2583 0.2451 0.2451 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.88469250
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.75858758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73430895
PAW double counting = 61496.60539794 -59874.89483072
entropy T*S EENTRO = -0.00105170
eigenvalues EBANDS = -2589.11147888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19057299 eV
energy without entropy = -417.18952129 energy(sigma->0) = -417.19022243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3617
total energy-change (2. order) :-0.1468758E-03 (-0.7023735E-07)
number of electron 674.0000009 magnetization -0.0051166
augmentation part 200.2168820 magnetization -0.0034797
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.068029 electrons x Angstroem
Tr[quadrupol] -14345.503756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction 4.033372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28303E-03 rms(broyden)= 0.28106E-03
rms(prec ) = 0.28829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
12.4940 5.9858 5.9858 2.9502 2.2734 2.0139 1.4867 1.4867 1.2159 1.2159
0.9703 0.8371 0.8371 0.6532 0.6532 0.7410 0.7410 0.0344 0.6587 0.5657
0.5657 0.4760 0.4760 0.4233 0.3741 0.1704 0.1659 0.1674 0.1879 0.2050
0.3384 0.3183 0.3002 0.3002 0.2448 0.2448 0.2461 0.2591 0.2658 0.2927
0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.68556366
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.80892411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73443104
PAW double counting = 61496.60260266 -59874.89194751
entropy T*S EENTRO = -0.00105223
eigenvalues EBANDS = -2588.86236991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19071987 eV
energy without entropy = -417.18966764 energy(sigma->0) = -417.19036913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2910
total energy-change (2. order) :-0.8189094E-04 (-0.2485668E-07)
number of electron 674.0000009 magnetization -0.0032553
augmentation part 200.2168728 magnetization -0.0016637
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.068236 electrons x Angstroem
Tr[quadrupol] -14345.492038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction 3.842059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33267E-03 rms(broyden)= 0.33100E-03
rms(prec ) = 0.38552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
12.5053 6.3255 6.3255 3.0870 2.2504 1.9928 1.5909 1.5909 1.1935 1.1935
1.0962 0.8662 0.8662 0.6942 0.6942 0.7572 0.7572 0.7162 0.0341 0.5853
0.5853 0.4759 0.4759 0.4260 0.3617 0.3617 0.1704 0.1660 0.1674 0.1845
0.3379 0.2048 0.3154 0.3022 0.2929 0.2320 0.2799 0.2705 0.2592 0.2512
0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.49424946
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.82073996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73441916
PAW double counting = 61496.57932454 -59874.86864565
entropy T*S EENTRO = -0.00105281
eigenvalues EBANDS = -2588.65933303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19080176 eV
energy without entropy = -417.18974895 energy(sigma->0) = -417.19045083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) :-0.5803035E-04 (-0.4745793E-07)
number of electron 674.0000009 magnetization -0.0040724
augmentation part 200.2168397 magnetization -0.0030170
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.068449 electrons x Angstroem
Tr[quadrupol] -14345.469632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction 3.445630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24568E-03 rms(broyden)= 0.24342E-03
rms(prec ) = 0.31525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
12.5859 6.7108 6.7108 3.1000 2.2494 2.1212 1.5442 1.5442 1.2424 1.1759
1.1759 0.9214 0.9214 0.6772 0.6772 0.8046 0.7363 0.6715 0.6040 0.6040
0.0343 0.4776 0.4776 0.5088 0.4198 0.3635 0.3610 0.3382 0.1661 0.1699
0.1675 0.1795 0.1908 0.2046 0.3163 0.3019 0.2931 0.2791 0.2680 0.2592
0.2471 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.09782007
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.83765727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73448660
PAW double counting = 61496.59445436 -59874.88378075
entropy T*S EENTRO = -0.00105278
eigenvalues EBANDS = -2588.24610654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19085979 eV
energy without entropy = -417.18980702 energy(sigma->0) = -417.19050887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2695
total energy-change (2. order) :-0.3202168E-04 (-0.1785026E-07)
number of electron 674.0000009 magnetization -0.0043074
augmentation part 200.2168380 magnetization -0.0031253
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.068558 electrons x Angstroem
Tr[quadrupol] -14345.457904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction 3.246570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19630E-03 rms(broyden)= 0.19347E-03
rms(prec ) = 0.19996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
12.5603 7.2761 7.2761 3.1306 2.2482 2.2482 1.5587 1.5587 1.3345 1.3345
1.2493 0.9005 0.9005 0.6744 0.6744 0.8452 0.7429 0.7429 0.7014 0.6208
0.6208 0.0326 0.4824 0.4824 0.4237 0.4182 0.3686 0.1660 0.1675 0.1704
0.1757 0.1899 0.2043 0.3417 0.3314 0.3159 0.3029 0.2884 0.2792 0.2680
0.2592 0.2452 0.2452 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.89876001
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.82683550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73440976
PAW double counting = 61496.57729849 -59874.86667167
entropy T*S EENTRO = -0.00105338
eigenvalues EBANDS = -2588.05777604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19089181 eV
energy without entropy = -417.18983843 energy(sigma->0) = -417.19054069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3068
total energy-change (2. order) :-0.3335103E-04 (-0.3271227E-07)
number of electron 674.0000009 magnetization -0.0018828
augmentation part 200.2168426 magnetization -0.0007300
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.068701 electrons x Angstroem
Tr[quadrupol] -14345.435621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction 2.843368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19686E-03 rms(broyden)= 0.19404E-03
rms(prec ) = 0.19585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
11.5588 7.6613 6.0269 2.9707 2.2880 1.8982 1.5471 1.3529 1.2537 0.8869
0.8869 0.9700 0.8915 0.8362 0.8074 0.6858 0.0361 0.6365 0.4906 0.4906
0.5068 0.4298 0.1683 0.1658 0.1750 0.1942 0.3782 0.3545 0.3545 0.3349
0.3349 0.2235 0.3083 0.2946 0.2878 0.2763 0.2623 0.2513 0.2498 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49555674
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.81884154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73433172
PAW double counting = 61496.56858591 -59874.85808102
entropy T*S EENTRO = -0.00105351
eigenvalues EBANDS = -2587.66239998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19092516 eV
energy without entropy = -417.18987166 energy(sigma->0) = -417.19057400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2484
total energy-change (2. order) :-0.1067443E-04 (-0.1011134E-07)
number of electron 674.0000009 magnetization -0.0016430
augmentation part 200.2168355 magnetization -0.0011294
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.068776 electrons x Angstroem
Tr[quadrupol] -14345.413927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000138 eV
added-field ion interaction 2.436085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82339E-04 rms(broyden)= 0.75346E-04
rms(prec ) = 0.77214E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
11.6849 7.9978 6.0891 2.8678 2.4557 2.0063 1.7228 1.2941 1.2941 1.2185
0.8748 0.8748 0.8867 0.8696 0.7501 0.6844 0.0333 0.5038 0.5038 0.5862
0.5862 0.4383 0.4383 0.3857 0.1683 0.1659 0.1749 0.1935 0.3246 0.3246
0.3425 0.3399 0.2203 0.3115 0.2896 0.2453 0.2453 0.2509 0.2618 0.2790
0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.08827395
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.81880792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73432775
PAW double counting = 61496.58765858 -59874.87723883
entropy T*S EENTRO = -0.00105366
eigenvalues EBANDS = -2587.25507224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19093584 eV
energy without entropy = -417.18988218 energy(sigma->0) = -417.19058462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2558
total energy-change (2. order) :-0.9899355E-05 (-0.1211316E-07)
number of electron 674.0000009 magnetization -0.0016430
augmentation part 200.2168355 magnetization -0.0011294
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.068869 electrons x Angstroem
Tr[quadrupol] -14345.340472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 1.001009 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65319741
Ewald energy TEWEN = 353897.40034321
-Hartree energ DENC = -403761.81612475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73430476
PAW double counting = 61496.58166455 -59874.87124158
entropy T*S EENTRO = -0.00105365
eigenvalues EBANDS = -2585.82266899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19094574 eV
energy without entropy = -417.18989209 energy(sigma->0) = -417.19059452
--------------------------------------------------------------------------------------------------------
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 -73.9421 2 -73.9339 3 -73.9353 4 -73.9454 5 -73.9412
6 -73.9449 7 -73.9393 8 -73.9421 9 -73.9523 10 -73.9329
11 -73.9439 12 -73.9306 13 -73.9484 14 -73.9438 15 -73.9472
16 -73.9360 17 -74.4567 18 -74.4685 19 -74.4490 20 -74.4562
21 -74.4546 22 -74.4637 23 -74.4494 24 -74.4669 25 -74.4560
26 -74.4533 27 -74.4596 28 -74.4561 29 -74.4682 30 -74.4647
31 -74.4636 32 -74.4637 33 -74.4729 34 -74.4544 35 -74.4816
36 -74.4605 37 -74.4559 38 -74.4496 39 -74.4574 40 -74.4606
41 -74.4544 42 -74.4524 43 -74.4574 44 -74.4457 45 -74.4470
46 -74.4561 47 -74.4862 48 -74.4485 49 -73.9473 50 -73.9339
51 -73.9765 52 -73.9504 53 -74.0152 54 -73.9107 55 -73.9515
56 -73.9438 57 -73.9420 58 -73.9399 59 -73.9431 60 -73.9449
61 -73.9490 62 -73.9753 63 -73.9237 64 -73.9522 65 -40.5168
66 -40.0100 67 -39.6076 68 -40.1321 69 -76.7208 70 -76.3757
71 -76.8706 72 -75.7387 73 -94.9332
E-fermi : -0.2914 XC(G=0): -5.1263 alpha+bet : -5.3823
Fermi energy: -0.2913573936
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -20.8077 1.00000
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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) -37.72131
E6 (eV) : -19.9456
E8 (eV) : -17.7757
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389347.17611388839.01822************ -330.01782 -208.80780 -41.26802
Hartree399584.36406399191.86618************ -233.10332 -177.32563 15.37041
E(xc) -2991.04047 -2991.37751 -3009.39088 -0.38998 -0.13581 -0.30069
Local ************************807151.64068 541.98957 386.10047 15.30296
n-local 307.73049 301.23814 238.85372 1.84995 2.03773 0.76728
augment 3336.22452 3338.58669 3449.97325 0.57884 -1.16378 -0.33657
Kinetic 9866.80875 9874.90224 10142.24167 18.39032 0.20994 10.55295
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69302 -39.62449 -26.78026 0.02444 0.01678 -0.01840
-------------------------------------------------------------------------------------
Total -67.14769 -66.80775 -3.32120 -0.67799 0.93191 0.06992
in kB -34.78633 -34.61023 -1.72057 -0.35124 0.48278 0.03622
external pressure = -23.71 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.171E+01 0.954E+00 0.287E+04 -.169E+01 -.950E+00 -.287E+04 -.122E-01 -.865E-02 -.103E+01 -.248E-03 0.161E-03 0.484E-03
-.121E+00 -.204E+01 0.287E+04 0.126E+00 0.204E+01 -.287E+04 -.123E-02 -.336E-02 -.102E+01 -.186E-03 0.196E-03 0.530E-03
0.917E-01 -.150E+01 0.288E+04 -.119E+00 0.151E+01 -.287E+04 0.300E-01 -.124E-01 -.103E+01 -.271E-03 0.757E-04 0.582E-03
-.152E+01 -.731E+00 0.287E+04 0.150E+01 0.725E+00 -.287E+04 0.222E-01 0.546E-02 -.100E+01 0.202E-03 -.109E-03 0.546E-03
0.402E+00 -.208E+01 0.288E+04 -.399E+00 0.209E+01 -.288E+04 0.129E-02 -.865E-02 -.102E+01 -.179E-04 0.263E-04 0.451E-03
-.168E+01 0.139E+01 0.287E+04 0.168E+01 -.139E+01 -.287E+04 0.606E-02 -.440E-02 -.107E+01 0.268E-03 0.119E-03 0.734E-03
-.104E+01 0.146E+01 0.288E+04 0.105E+01 -.144E+01 -.287E+04 -.848E-02 -.256E-01 -.104E+01 0.429E-03 -.556E-04 0.671E-03
-.779E+00 0.114E+01 0.287E+04 0.779E+00 -.115E+01 -.287E+04 -.680E-03 0.463E-02 -.997E+00 0.282E-03 0.271E-05 0.450E-03
0.741E+00 0.638E+00 0.288E+04 -.751E+00 -.620E+00 -.288E+04 0.109E-01 -.183E-01 -.103E+01 -.118E-03 0.842E-04 0.499E-03
0.542E+00 -.189E+01 0.106E+04 -.549E+00 0.191E+01 -.106E+04 0.773E-02 -.138E-01 -.373E+00 -.137E-03 -.347E-03 0.245E-02
-.155E+01 0.429E+00 0.107E+04 0.154E+01 -.409E+00 -.107E+04 -.596E-02 -.164E-01 -.414E+00 -.247E-03 -.256E-03 0.266E-02
-.266E+01 -.230E+01 0.107E+04 0.265E+01 0.234E+01 -.107E+04 0.942E-02 -.482E-01 -.356E+00 0.263E-03 -.727E-03 0.247E-02
0.406E+01 0.628E+00 0.107E+04 -.405E+01 -.597E+00 -.107E+04 -.995E-02 -.318E-01 -.331E+00 -.622E-03 0.268E-04 0.250E-02
-.236E+00 0.146E+01 0.106E+04 0.226E+00 -.147E+01 -.106E+04 0.788E-02 0.871E-02 -.391E+00 0.382E-03 -.164E-03 0.241E-02
0.274E+01 0.404E+01 0.107E+04 -.271E+01 -.405E+01 -.107E+04 -.269E-01 0.767E-02 -.372E+00 -.100E-03 0.208E-03 0.246E-02
0.583E+00 -.118E+01 0.107E+04 -.566E+00 0.119E+01 -.106E+04 -.193E-01 -.274E-01 -.341E+00 -.206E-03 0.713E-04 0.245E-02
0.200E+01 0.228E+01 0.106E+04 -.192E+01 -.228E+01 -.106E+04 -.836E-01 -.197E-03 -.432E+00 -.639E-03 0.436E-03 0.266E-02
-.388E+01 0.662E+00 0.108E+04 0.385E+01 -.610E+00 -.108E+04 0.245E-01 -.478E-01 -.397E+00 0.567E-03 -.374E-03 0.264E-02
-.643E+00 -.565E+01 0.107E+04 0.655E+00 0.566E+01 -.107E+04 -.109E-01 -.174E-01 -.335E+00 0.162E-03 -.286E-03 0.245E-02
0.130E+01 0.737E+00 0.108E+04 -.130E+01 -.738E+00 -.108E+04 -.706E-03 0.278E-02 -.325E+00 0.302E-03 -.823E-04 0.247E-02
0.263E+01 -.530E+01 0.107E+04 -.263E+01 0.529E+01 -.107E+04 0.399E-03 0.532E-02 -.353E+00 -.289E-03 0.125E-03 0.236E-02
-.284E+01 0.348E+01 0.106E+04 0.284E+01 -.348E+01 -.106E+04 -.496E-02 0.331E-02 -.398E+00 0.659E-04 0.442E-03 0.271E-02
-.370E+00 0.422E+00 0.106E+04 0.356E+00 -.441E+00 -.106E+04 0.153E-01 0.200E-01 -.424E+00 0.147E-03 0.262E-03 0.247E-02
-.145E+01 0.520E+01 0.107E+04 0.139E+01 -.520E+01 -.107E+04 0.574E-01 0.428E-02 -.415E+00 0.673E-03 0.178E-03 0.259E-02
0.153E+00 -.285E+01 0.105E+04 -.140E+00 0.275E+01 -.105E+04 -.921E-02 0.957E-01 -.507E+00 -.321E-03 0.495E-03 0.252E-02
0.912E+01 0.177E+02 -.741E+03 -.909E+01 -.176E+02 0.741E+03 -.366E-01 -.919E-02 0.321E+00 0.414E-03 0.831E-04 0.298E-02
0.157E+02 -.493E+01 -.734E+03 -.157E+02 0.493E+01 0.733E+03 -.111E-02 -.459E-02 0.367E+00 -.186E-03 -.466E-04 0.301E-02
0.105E+02 0.988E+01 -.764E+03 -.106E+02 -.986E+01 0.764E+03 0.308E-01 -.161E-01 0.374E+00 -.605E-03 0.162E-03 0.293E-02
0.278E+01 -.312E+01 -.762E+03 -.281E+01 0.308E+01 0.762E+03 0.259E-01 0.391E-01 0.419E+00 -.437E-03 -.325E-03 0.265E-02
0.253E+01 0.139E+02 -.777E+03 -.250E+01 -.139E+02 0.776E+03 -.242E-01 0.345E-02 0.368E+00 0.518E-03 0.213E-03 0.288E-02
-.427E+01 -.568E+01 -.778E+03 0.427E+01 0.567E+01 0.778E+03 0.669E-02 0.742E-02 0.396E+00 0.224E-03 -.444E-03 0.275E-02
0.303E+01 0.594E+01 -.779E+03 -.304E+01 -.596E+01 0.779E+03 0.940E-03 0.180E-01 0.389E+00 -.225E-04 0.127E-03 0.299E-02
0.711E+01 -.635E+01 -.772E+03 -.710E+01 0.640E+01 0.772E+03 -.173E-01 -.550E-01 0.390E+00 -.127E-03 0.109E-03 0.285E-02
-.169E+02 -.625E+01 -.747E+03 0.169E+02 0.621E+01 0.747E+03 -.338E-02 0.284E-01 0.419E+00 0.180E-03 -.654E-03 0.256E-02
-.940E+01 0.145E+02 -.742E+03 0.950E+01 -.145E+02 0.742E+03 -.938E-01 0.367E-02 0.481E+00 0.502E-03 0.654E-04 0.269E-02
-.218E+01 -.773E+01 -.722E+03 0.215E+01 0.774E+01 0.722E+03 0.150E-01 -.170E-01 0.277E+00 0.440E-03 -.371E-03 0.290E-02
-.964E+01 0.575E+01 -.772E+03 0.959E+01 -.579E+01 0.771E+03 0.306E-01 0.432E-01 0.383E+00 -.312E-03 0.163E-03 0.262E-02
-.678E+01 -.170E+02 -.757E+03 0.678E+01 0.171E+02 0.756E+03 -.174E-02 -.403E-01 0.404E+00 0.197E-04 -.327E-03 0.289E-02
-.166E+01 -.221E+01 -.784E+03 0.163E+01 0.222E+01 0.784E+03 0.215E-01 -.119E-01 0.392E+00 -.467E-03 0.488E-03 0.293E-02
0.424E+01 -.203E+02 -.774E+03 -.424E+01 0.201E+02 0.774E+03 -.432E-03 0.125E+00 0.180E+00 -.115E-03 0.185E-03 0.302E-02
-.378E+01 0.575E+01 -.781E+03 0.380E+01 -.574E+01 0.781E+03 -.151E-01 -.147E-01 0.374E+00 -.286E-04 0.577E-03 0.282E-02
0.101E+02 0.607E+02 -.243E+04 -.994E+01 -.612E+02 0.243E+04 -.204E+00 0.420E+00 0.110E+01 0.238E-03 -.219E-04 0.950E-03
0.275E+02 0.601E+02 -.260E+04 -.274E+02 -.602E+02 0.260E+04 -.487E-01 0.101E+00 0.100E+01 0.227E-03 0.226E-03 0.104E-02
0.709E+02 0.572E+02 -.250E+04 -.713E+02 -.581E+02 0.250E+04 0.427E+00 0.866E+00 0.220E+01 -.259E-04 0.554E-04 0.113E-02
-.112E+02 0.670E+02 -.258E+04 0.112E+02 -.671E+02 0.258E+04 -.185E-01 0.608E-02 0.802E+00 0.214E-03 0.220E-03 0.706E-03
0.261E+02 -.827E+02 -.245E+04 -.257E+02 0.835E+02 0.245E+04 -.392E+00 -.813E+00 0.238E+01 0.204E-04 -.115E-03 0.114E-02
0.133E+02 -.260E+02 -.262E+04 -.133E+02 0.261E+02 0.262E+04 0.565E-01 -.945E-01 0.912E+00 -.128E-04 0.173E-03 0.878E-03
0.541E+02 -.260E+02 -.257E+04 -.545E+02 0.262E+02 0.257E+04 0.387E+00 -.238E+00 0.123E+01 -.490E-05 -.908E-04 0.930E-03
0.880E+01 0.759E+01 -.264E+04 -.883E+01 -.754E+01 0.264E+04 0.228E-01 -.533E-01 0.988E+00 0.241E-03 0.710E-04 0.829E-03
0.120E+02 0.157E+02 -.264E+04 -.120E+02 -.159E+02 0.263E+04 0.370E-01 0.104E+00 0.100E+01 -.256E-03 0.279E-03 0.939E-03
-.243E+01 0.127E+02 -.261E+04 0.230E+01 -.128E+02 0.261E+04 0.126E+00 0.196E-01 0.101E+01 -.217E-03 -.101E-03 0.654E-03
-.287E+02 0.179E+02 -.262E+04 0.286E+02 -.179E+02 0.262E+04 0.344E-01 0.210E-02 0.958E+00 -.186E-03 0.256E-03 0.633E-03
-.803E+02 0.243E+02 -.253E+04 0.803E+02 -.243E+02 0.253E+04 0.530E-01 0.208E-01 0.284E+00 0.831E-05 -.206E-03 0.530E-03
-.160E+02 -.268E+02 -.263E+04 0.160E+02 0.268E+02 0.262E+04 0.152E-02 -.855E-02 0.101E+01 0.229E-04 -.561E-04 0.981E-03
-.487E+02 -.798E+02 -.247E+04 0.491E+02 0.798E+02 0.247E+04 -.342E+00 0.446E-01 0.628E+00 -.420E-04 -.397E-03 0.914E-03
-.564E+01 -.580E+02 -.261E+04 0.573E+01 0.581E+02 0.261E+04 -.978E-01 -.117E+00 0.102E+01 -.248E-03 0.712E-04 0.951E-03
-.392E+02 -.280E+02 -.261E+04 0.392E+02 0.281E+02 0.260E+04 -.104E-01 -.269E-01 0.954E+00 0.240E-04 -.368E-03 0.684E-03
-.175E+02 0.272E+02 -.212E+03 0.173E+02 -.273E+02 0.204E+03 0.338E+00 -.504E+00 0.773E+01 -.189E-04 0.188E-04 -.558E-04
-.621E+02 -.625E+01 -.245E+03 0.664E+02 0.558E+01 0.240E+03 -.425E+01 0.738E+00 0.532E+01 -.194E-04 -.288E-04 -.337E-04
-.263E+02 0.357E+02 -.320E+03 0.327E+02 -.393E+02 0.323E+03 -.641E+01 0.363E+01 -.346E+01 0.195E-04 -.511E-05 -.535E-04
0.256E+02 -.896E+02 -.337E+03 -.262E+02 0.973E+02 0.340E+03 0.505E+00 -.760E+01 -.334E+01 0.271E-04 -.377E-04 -.758E-04
-.385E+02 -.196E+03 -.167E+04 0.103E+02 0.216E+03 0.167E+04 0.283E+02 -.204E+02 0.156E+01 -.725E-04 -.200E-03 -.314E-03
0.172E+03 -.170E+01 -.181E+04 -.200E+03 -.185E+02 0.179E+04 0.283E+02 0.203E+02 0.268E+02 0.189E-03 -.816E-04 -.324E-03
-.181E+03 0.256E+03 -.168E+04 0.198E+03 -.288E+03 0.170E+04 -.167E+02 0.323E+02 -.250E+02 -.177E-03 0.148E-03 -.507E-03
0.258E+03 0.623E+02 -.169E+04 -.306E+03 -.717E+02 0.170E+04 0.474E+02 0.935E+01 -.129E+02 0.600E-04 -.219E-04 -.502E-03
-.196E+03 -.115E+03 -.176E+04 0.199E+03 0.123E+03 0.178E+04 -.381E+01 -.804E+01 -.164E+02 -.137E-03 -.879E-04 -.508E-03
-----------------------------------------------------------------------------------------------
-.736E+02 -.299E+02 0.188E+02 0.540E-12 0.000E+00 0.500E-11 0.736E+02 0.299E+02 -.189E+02 -.130E-03 -.286E-03 0.107E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00175 6.36558 0.01951 0.000594 -0.001935 -0.005258
9.61866 8.76668 0.01703 -0.001827 0.001282 -0.003557
8.23221 6.36657 0.01854 0.001465 -0.000982 -0.004104
6.84453 8.76693 0.02657 0.004000 -0.000866 -0.001457
12.38707 3.96440 0.02069 0.000436 -0.000545 -0.003359
11.00368 1.56245 0.03070 0.000868 0.001074 -0.003182
9.61767 3.96435 0.02167 0.001343 0.000092 -0.003428
2.68829 1.56531 0.01892 0.002088 -0.005258 -0.008373
15.16037 8.76633 0.03239 0.003343 0.000484 -0.000041
13.77229 6.36726 0.01685 0.002841 -0.000920 -0.001187
12.38730 8.76616 0.02421 0.002323 0.000074 -0.000507
5.45921 6.36614 0.01601 0.003777 0.001233 -0.001723
8.23085 1.56289 0.02651 0.002797 0.000865 -0.002495
6.84661 3.96394 0.02032 0.003419 -0.000043 -0.005782
5.45989 1.56302 0.02424 -0.000171 -0.001827 -0.011405
4.07330 3.96422 0.01473 0.001096 0.000134 -0.008054
12.38753 7.16051 2.31660 -0.000228 -0.000928 -0.005665
11.00254 4.75711 2.31679 -0.007290 0.003092 0.007581
9.61710 7.16405 2.31376 0.000230 -0.002514 -0.003694
13.77416 4.75983 2.30716 0.002327 -0.000058 -0.004739
11.00277 9.56069 2.32312 -0.002273 0.000930 -0.007169
4.07489 2.36036 2.31493 -0.002944 -0.002244 -0.007933
8.23357 9.56474 2.31442 -0.001419 -0.013591 0.012395
12.39253 2.35707 2.32136 -0.004151 -0.003072 -0.009226
8.23080 4.76077 2.31303 -0.001998 0.003413 0.003525
6.84355 7.16090 2.31554 0.001170 -0.004541 0.006263
5.45850 4.75949 2.30701 0.002432 0.002412 -0.002496
15.16080 7.15853 2.31784 0.004124 -0.000317 0.002417
9.61919 2.35554 2.32154 -0.000162 0.004403 0.003836
13.77352 9.56006 2.32648 0.001618 0.000580 -0.001046
6.84482 2.35857 2.31990 -0.000203 -0.000032 -0.011562
16.54720 9.55351 2.33543 0.002761 -0.002782 -0.003496
5.46036 3.15174 4.56845 -0.000895 -0.003361 -0.020602
4.06955 5.55252 4.55551 -0.002806 -0.003643 -0.003637
2.68203 3.15175 4.57073 -0.011408 -0.003308 -0.018783
12.38306 5.55006 4.56641 -0.005045 0.001781 -0.009519
6.84621 0.75614 4.58460 0.002122 0.000615 -0.012625
11.00175 7.95579 4.57872 0.002402 -0.004055 -0.010276
4.07178 0.75668 4.57964 -0.003765 -0.005134 -0.010513
13.77302 7.96048 4.57681 -0.000600 0.001147 -0.006595
9.61766 5.55294 4.56934 0.000549 -0.013577 0.001102
8.23897 3.15152 4.57152 0.003511 0.001078 0.003164
6.84448 5.55478 4.56288 -0.014772 -0.008641 -0.003409
11.00120 3.14833 4.58059 -0.013028 0.007452 0.003278
8.23057 7.96325 4.56818 -0.000783 -0.002093 -0.010033
1.29887 0.75284 4.58426 -0.004550 -0.005954 -0.007782
5.45865 7.94582 4.59575 -0.002314 -0.003620 0.002435
9.61785 0.75148 4.58949 0.001387 -0.000134 -0.009925
6.85043 3.93436 6.84687 -0.007186 -0.018043 -0.006476
5.45695 1.54446 6.88075 -0.006418 -0.015931 -0.015225
4.05357 3.93198 6.83420 -0.005015 -0.009889 -0.015056
8.22975 1.54779 6.88797 0.002586 -0.002898 0.006742
5.45233 6.33974 6.86298 -0.006931 -0.013473 0.025674
15.15264 8.75296 6.89036 -0.003691 -0.000696 -0.009236
13.75134 6.35680 6.84019 -0.008405 -0.007657 -0.009554
12.38268 8.75494 6.88329 -0.004320 -0.001702 -0.012687
2.67890 1.54265 6.88088 -0.004025 -0.007132 -0.018905
12.37552 3.94801 6.87388 -0.006038 -0.001898 -0.010594
10.99649 1.54893 6.88816 -0.000109 0.000215 -0.014854
9.61484 3.94886 6.88868 -0.014788 0.001020 0.072699
9.61374 8.75198 6.87641 0.006291 0.003167 -0.001961
8.24095 6.35755 6.84468 0.005742 0.016223 -0.041156
6.84669 8.75173 6.88183 -0.010790 -0.001794 0.000365
10.99830 6.35169 6.87450 -0.004350 -0.006465 0.003331
8.43546 3.39156 9.61470 0.073692 -0.663859 -0.022102
8.25391 5.29513 8.91609 0.065194 0.063388 0.433839
5.52323 4.89213 9.62336 0.062413 -0.003278 0.115882
4.70218 6.19682 9.60049 -0.128961 0.089514 0.123321
7.60439 5.42649 9.68056 0.105532 0.167672 0.184749
4.74240 5.31071 9.19851 -0.045741 0.148369 -0.015288
8.49407 3.30028 10.59936 0.185850 0.108248 -0.361648
6.40082 4.39619 11.47301 0.268953 0.013613 0.174459
7.80425 4.66453 11.16934 -0.491874 0.207124 -0.387677
-----------------------------------------------------------------------------------
total drift: -0.000270 -0.000166 -0.005517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9122553965 eV
energy without entropy= -454.9112017490 energy(sigma->0) = -454.91190418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.792
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 0.215 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 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.196 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
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 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.199 7.838
45 0.365 0.273 7.200 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.215 7.806
50 0.375 0.214 7.204 7.792
51 0.368 0.213 7.211 7.791
52 0.376 0.216 7.202 7.794
53 0.361 0.216 7.203 7.780
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.214 7.202 7.792
57 0.375 0.214 7.203 7.791
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.201 7.791
60 0.377 0.219 7.205 7.801
61 0.376 0.215 7.202 7.793
62 0.379 0.222 7.213 7.814
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.202 7.793
65 1.145 0.631 0.350 2.126
66 1.120 0.639 0.322 2.081
67 1.154 0.647 0.350 2.152
68 1.178 0.629 0.354 2.161
69 0.151 0.632 0.000 0.783
70 0.147 0.639 0.000 0.787
71 0.151 0.633 0.000 0.784
72 0.154 0.626 0.000 0.780
73 0.523 0.670 0.097 1.290
--------------------------------------------------
tot 29.40 21.35 462.31 513.07
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): 6000.664
User time (sec): 4744.736
System time (sec): 1255.927
Elapsed time (sec): 6006.690
Maximum memory used (kb): 216096.
Average memory used (kb): N/A
Minor page faults: 472188
Major page faults: 9
Voluntary context switches: 3469