./iterations/neb1_max2_image05_iter19_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 2024.09.28 14:15:05
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 9 2.77 12 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 6 2.77 1 2.77 8 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 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 4 2.77 2 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80
23 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 2.80
32 2.80
10 0.910 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 2.78 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 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 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 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.78 25 2.78
18 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 17 2.77 27 2.77 24 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 38 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 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 29 2.77 20 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 42 2.77 31 2.77 26 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 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 31 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.80 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 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 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 22 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 47 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 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78
49 2.78 42 2.78 35 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78
40 2.78 51 2.80 55 2.80 53 2.81
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 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 2.75 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 55 2.77 44 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 19 2.77 21 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78
62 2.78 45 2.79 64 2.81 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
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.327 0.158- 42 2.76 46 2.76 29 2.76 35 2.76 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 43 2.78
62 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 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 2.80 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.76 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- 66 2.72 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 62 2.80
51 2.80 43 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 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 55 2.79 51 2.79 63 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 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 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 66 2.77 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.662 0.235- 66 2.25 64 2.76 61 2.76 63 2.77 41 2.78 60 2.78 45 2.78 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.577 0.362 0.331- 71 0.97 66 2.00 73 2.05
66 0.461 0.551 0.303- 69 1.05 65 2.00 62 2.25 49 2.72 60 2.77
67 0.244 0.507 0.331- 70 0.99 68 1.56
68 0.103 0.647 0.330- 70 0.98 67 1.56
69 0.420 0.562 0.337- 66 1.05
70 0.152 0.555 0.316- 68 0.98 67 0.99
71 0.605 0.342 0.363- 65 0.97
72 0.336 0.466 0.392-
73 0.461 0.478 0.386- 65 2.05
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)
0.660720460 0.663017430 0.000714670
0.410952810 0.913066290 0.000575960
0.410910080 0.663112380 0.000775670
0.160741370 0.913076650 0.001015220
0.910663200 0.412903140 0.000737120
0.911045080 0.162707610 0.001081730
0.660964410 0.412920430 0.000852650
0.160912110 0.162953130 0.000671750
0.910794530 0.913031420 0.001173350
0.910493450 0.663203300 0.000615880
0.660675540 0.913004000 0.000818490
0.160765950 0.663093810 0.000653500
0.660948080 0.162746550 0.000952080
0.411094890 0.412824100 0.000771180
0.410997720 0.162794510 0.000868690
0.160875290 0.412854280 0.000556160
0.744305010 0.745792370 0.079790120
0.744602250 0.495426610 0.079844870
0.494360680 0.746117390 0.079716120
0.994321160 0.495705650 0.079393050
0.494500540 0.995694990 0.079992730
0.244617840 0.245753550 0.079731410
0.244563360 0.996126740 0.079714800
0.994907870 0.245294180 0.079900910
0.494522500 0.495736490 0.079698220
0.244248370 0.745748580 0.079788690
0.244464540 0.495545850 0.079455180
0.994567900 0.745528200 0.079856990
0.744948550 0.245174490 0.079966870
0.744362970 0.995642530 0.080128500
0.494572830 0.245574710 0.079932710
0.994939480 0.994879700 0.080480460
0.328421920 0.328037600 0.157339800
0.077818300 0.578053900 0.156770360
0.077622540 0.328037550 0.157254660
0.827827450 0.577933470 0.157249040
0.578131980 0.078594520 0.157882110
0.577942360 0.828504310 0.157700250
0.327771840 0.078809150 0.157687660
0.827676770 0.829056430 0.157588620
0.578532430 0.578162690 0.157282450
0.579224100 0.327995760 0.157406550
0.327994770 0.578375570 0.157011920
0.828564050 0.327490750 0.157721300
0.327330010 0.829815930 0.157189580
0.077880720 0.078263730 0.157905300
0.078554330 0.827430760 0.158321970
0.828441420 0.078049560 0.158079070
0.413012660 0.409543570 0.235699980
0.411684660 0.160443630 0.236947210
0.160455980 0.409276370 0.235191250
0.661824760 0.160820800 0.237194350
0.161630480 0.660119700 0.236324860
0.910880210 0.911395370 0.237315400
0.909349560 0.661833640 0.235465230
0.661064360 0.911524540 0.237046520
0.161163940 0.160529310 0.236938190
0.910711710 0.411004940 0.236717160
0.911338470 0.160980160 0.237311360
0.662087820 0.410963080 0.236976610
0.411314770 0.911633810 0.236852320
0.412095130 0.662415280 0.235434290
0.161571600 0.911657310 0.237100980
0.661304390 0.661524170 0.236790030
0.577158400 0.362023050 0.331096130
0.460709230 0.550721720 0.303392370
0.244390130 0.507423780 0.331029360
0.103199870 0.647143540 0.330459240
0.419795690 0.562296700 0.336755870
0.151500460 0.555140180 0.316044840
0.604862330 0.342017580 0.363018390
0.335588280 0.466085830 0.391806300
0.461373430 0.478138650 0.386256770
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)
0.66072046 0.66301743 0.00071467
0.41095281 0.91306629 0.00057596
0.41091008 0.66311238 0.00077567
0.16074137 0.91307665 0.00101522
0.91066320 0.41290314 0.00073712
0.91104508 0.16270761 0.00108173
0.66096441 0.41292043 0.00085265
0.16091211 0.16295313 0.00067175
0.91079453 0.91303142 0.00117335
0.91049345 0.66320330 0.00061588
0.66067554 0.91300400 0.00081849
0.16076595 0.66309381 0.00065350
0.66094808 0.16274655 0.00095208
0.41109489 0.41282410 0.00077118
0.41099772 0.16279451 0.00086869
0.16087529 0.41285428 0.00055616
0.74430501 0.74579237 0.07979012
0.74460225 0.49542661 0.07984487
0.49436068 0.74611739 0.07971612
0.99432116 0.49570565 0.07939305
0.49450054 0.99569499 0.07999273
0.24461784 0.24575355 0.07973141
0.24456336 0.99612674 0.07971480
0.99490787 0.24529418 0.07990091
0.49452250 0.49573649 0.07969822
0.24424837 0.74574858 0.07978869
0.24446454 0.49554585 0.07945518
0.99456790 0.74552820 0.07985699
0.74494855 0.24517449 0.07996687
0.74436297 0.99564253 0.08012850
0.49457283 0.24557471 0.07993271
0.99493948 0.99487970 0.08048046
0.32842192 0.32803760 0.15733980
0.07781830 0.57805390 0.15677036
0.07762254 0.32803755 0.15725466
0.82782745 0.57793347 0.15724904
0.57813198 0.07859452 0.15788211
0.57794236 0.82850431 0.15770025
0.32777184 0.07880915 0.15768766
0.82767677 0.82905643 0.15758862
0.57853243 0.57816269 0.15728245
0.57922410 0.32799576 0.15740655
0.32799477 0.57837557 0.15701192
0.82856405 0.32749075 0.15772130
0.32733001 0.82981593 0.15718958
0.07788072 0.07826373 0.15790530
0.07855433 0.82743076 0.15832197
0.82844142 0.07804956 0.15807907
0.41301266 0.40954357 0.23569998
0.41168466 0.16044363 0.23694721
0.16045598 0.40927637 0.23519125
0.66182476 0.16082080 0.23719435
0.16163048 0.66011970 0.23632486
0.91088021 0.91139537 0.23731540
0.90934956 0.66183364 0.23546523
0.66106436 0.91152454 0.23704652
0.16116394 0.16052931 0.23693819
0.91071171 0.41100494 0.23671716
0.91133847 0.16098016 0.23731136
0.66208782 0.41096308 0.23697661
0.41131477 0.91163381 0.23685232
0.41209513 0.66241528 0.23543429
0.16157160 0.91165731 0.23710098
0.66130439 0.66152417 0.23679003
0.57715840 0.36202305 0.33109613
0.46070923 0.55072172 0.30339237
0.24439013 0.50742378 0.33102936
0.10319987 0.64714354 0.33045924
0.41979569 0.56229670 0.33675587
0.15150046 0.55514018 0.31604484
0.60486233 0.34201758 0.36301839
0.33558828 0.46608583 0.39180630
0.46137343 0.47813865 0.38625677
position of ions in cartesian coordinates (Angst):
11.00074420 6.36598589 0.02076289
9.61772865 8.76683908 0.01673303
8.23164815 6.36689755 0.02253508
6.84371716 8.76693855 0.02949459
12.38533826 3.96450447 0.02141511
11.00262596 1.56224302 0.03142687
9.61704889 3.96467048 0.02477154
2.68733865 1.56460038 0.01951596
15.15922992 8.76650428 0.03408865
13.77098243 6.36777053 0.01789280
12.38603398 8.76624100 0.02377911
5.45822255 6.36671925 0.01898575
8.23004169 1.56261690 0.02766022
6.84623680 3.96374556 0.02240464
5.45913320 1.56307739 0.02523754
4.07224471 3.96403534 0.01615779
12.38629631 7.16075248 2.31809547
11.00170196 4.75685656 2.31968609
9.61699055 7.16387317 2.31594559
13.77185709 4.75953577 2.30655963
11.00206186 9.56020154 2.32398178
4.07437552 2.35961162 2.31638980
8.23342702 9.56434700 2.31590724
12.39021867 2.35520096 2.32131419
8.23081088 4.75983188 2.31542555
6.84197619 7.16033202 2.31805392
5.45738677 4.75800144 2.30836465
15.15947124 7.15821604 2.32003820
9.61828148 2.35405175 2.32323048
13.77197053 9.55969784 2.32792622
6.84460981 2.35789448 2.32223805
16.54585823 9.55237350 2.33815151
5.45964031 3.14966491 4.57110075
4.06717594 5.55020548 4.55455714
2.67905268 3.14966443 4.56862723
12.38178390 5.54904916 4.56846395
6.84537548 0.75462813 4.58685616
11.00035987 7.95491417 4.58157269
4.07084773 0.75668891 4.58120692
13.77220065 7.96021537 4.57832957
9.61914591 5.55125003 4.56943459
8.24002676 3.14926318 4.57304000
6.84264031 5.55329400 4.56157505
11.00163406 3.14441431 4.58218425
8.22911700 7.96750773 4.56673650
1.29730666 0.75145204 4.58752989
5.45774414 7.94460644 4.59963516
9.61750996 0.74939568 4.59257833
6.84931347 3.93224743 6.84765301
5.45371725 1.54050533 6.88388805
4.04776190 3.92968190 6.83287318
8.22908606 1.54412674 6.89106807
5.45132068 6.33816323 6.86580728
15.15111049 8.75079568 6.89458486
13.75070760 6.35461969 6.84083296
12.38214348 8.75203591 6.88677325
2.67669434 1.54132799 6.88362600
12.37535351 3.94627883 6.87720455
10.99630272 1.54565684 6.89446749
9.61865355 3.94587691 6.88474219
9.61380078 8.75308507 6.88113127
8.24092234 6.36020432 6.83993408
6.84505379 8.75331071 6.88835544
10.99894037 6.35164830 6.87932159
8.40575310 3.47597744 9.61914130
8.16073439 5.28777456 8.81428024
5.52240649 4.87204782 9.61720147
4.73157373 6.21357216 9.60063811
7.77129543 5.39891215 9.78357040
4.75706155 5.33019856 9.18186502
8.60200447 3.28389419 10.54655996
6.30435634 4.47513999 11.38291819
7.76573776 4.59086558 11.22169096
--------------------------------------------------------------------------------------------------------
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 4613 (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) : 0.4224586E+04 (-0.2538785E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14340.732616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741303
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404375.25577691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79544774
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00087506
eigenvalues EBANDS = 2473.73121344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.58572631 eV
energy without entropy = 4224.58660137 energy(sigma->0) = 4224.58601799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4329075E+04 (-0.3928468E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14340.732616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741303
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404375.25577691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79544774
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00027151
eigenvalues EBANDS = -1855.34437012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.48925370 eV
energy without entropy = -104.48898219 energy(sigma->0) = -104.48916319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3218028E+03 (-0.3014837E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14340.732616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741303
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404375.25577691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79544774
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00607394
eigenvalues EBANDS = -2177.15351774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.29205586 eV
energy without entropy = -426.29812980 energy(sigma->0) = -426.29408051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.8520137E+01 (-0.8410353E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14340.732616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741303
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404375.25577691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79544774
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00930828
eigenvalues EBANDS = -2185.67688931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81219310 eV
energy without entropy = -434.82150138 energy(sigma->0) = -434.81529586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.2902802E+00 (-0.2894717E+00)
number of electron 674.0000010 magnetization 69.7806955
augmentation part 188.6855413 magnetization 54.6662744
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14340.732616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98774E+01 rms(broyden)= 0.98769E+01
rms(prec ) = 0.99463E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741303
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404375.25577691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79544774
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00936702
eigenvalues EBANDS = -2185.96722822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10247326 eV
energy without entropy = -435.11184029 energy(sigma->0) = -435.10559560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9692
total energy-change (2. order) : 0.5747185E+02 (-0.1155478E+02)
number of electron 674.0000010 magnetization 66.5754317
augmentation part 198.5532846 magnetization 48.0392120
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.182387 electrons x Angstroem
Tr[quadrupol] -14331.288191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000973 eV
added-field ion interaction 1.552517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67885E+01 rms(broyden)= 0.67883E+01
rms(prec ) = 0.70154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
1.0480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.20387055
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403638.83166247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.33368315
PAW double counting = 52007.29801986 -50298.47107364
entropy T*S EENTRO = 0.00112050
eigenvalues EBANDS = -2784.97095768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.63061934 eV
energy without entropy = -377.63173985 energy(sigma->0) = -377.63099285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) :-0.1584328E+03 (-0.1912341E+02)
number of electron 674.0000010 magnetization 63.9043115
augmentation part 193.0079406 magnetization 51.0820727
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.620341 electrons x Angstroem
Tr[quadrupol] -14351.347453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.200874 eV
added-field ion interaction -45.759339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96622E+01 rms(broyden)= 0.96620E+01
rms(prec ) = 0.11401E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
1.3757 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.69211389
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404404.99802384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.61206616
PAW double counting = 56904.66463027 -55240.22475028
entropy T*S EENTRO = 0.00669867
eigenvalues EBANDS = -2071.62248662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -536.06337139 eV
energy without entropy = -536.07007005 energy(sigma->0) = -536.06560427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) : 0.6134004E+02 (-0.9096157E+01)
number of electron 674.0000010 magnetization 62.4727554
augmentation part 198.9762548 magnetization 48.9525871
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.738838 electrons x Angstroem
Tr[quadrupol] -14347.257664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.219453 eV
added-field ion interaction 80.515441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75835E+01 rms(broyden)= 0.75826E+01
rms(prec ) = 0.95726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7653
1.6173 0.4609 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.94831549
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403936.53502776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.07141940
PAW double counting = 59812.05867792 -58180.78744285
entropy T*S EENTRO = -0.00584293
eigenvalues EBANDS = -2575.27980866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -474.72332901 eV
energy without entropy = -474.71748608 energy(sigma->0) = -474.72138137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.4985113E+02 (-0.4184831E+01)
number of electron 674.0000010 magnetization 60.3081150
augmentation part 200.9851177 magnetization 50.4015588
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.816032 electrons x Angstroem
Tr[quadrupol] -14335.453615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.096484 eV
added-field ion interaction -58.805495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58560E+01 rms(broyden)= 0.58552E+01
rms(prec ) = 0.81509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7836
1.9618 0.7315 0.3103 0.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.75034763
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403733.45885157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.68728447
PAW double counting = 60808.94734728 -59188.57031505
entropy T*S EENTRO = 0.01029402
eigenvalues EBANDS = -2580.04468979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.87220264 eV
energy without entropy = -424.88249666 energy(sigma->0) = -424.87563398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10461
total energy-change (2. order) : 0.2067617E+02 (-0.4619859E+01)
number of electron 674.0000010 magnetization 58.0056847
augmentation part 200.6336449 magnetization 40.9820275
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.128761 electrons x Angstroem
Tr[quadrupol] -14349.929847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037275 eV
added-field ion interaction 36.550753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48131E+01 rms(broyden)= 0.48128E+01
rms(prec ) = 0.58881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
2.2193 0.8134 0.3598 0.2619 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.16580521
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404000.86117201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.76136668
PAW double counting = 61614.64694872 -59999.91662651
entropy T*S EENTRO = 0.00739183
eigenvalues EBANDS = -2380.80612427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.19602997 eV
energy without entropy = -404.20342180 energy(sigma->0) = -404.19849391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9606
total energy-change (2. order) : 0.2377902E+02 (-0.7941049E+00)
number of electron 674.0000010 magnetization 57.0359044
augmentation part 200.6971574 magnetization 42.1849331
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.172227 electrons x Angstroem
Tr[quadrupol] -14348.911582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000868 eV
added-field ion interaction 2.493758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31635E+01 rms(broyden)= 0.31634E+01
rms(prec ) = 0.36702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7063
1.9406 0.8098 0.8098 0.2818 0.2818 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.14521697
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404053.76008759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.93153317
PAW double counting = 62242.13794544 -60631.40949342
entropy T*S EENTRO = 0.01191327
eigenvalues EBANDS = -2268.28041924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.41701103 eV
energy without entropy = -380.42892430 energy(sigma->0) = -380.42098212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.4721953E+01 (-0.5616196E+00)
number of electron 674.0000010 magnetization 55.9240170
augmentation part 200.9890191 magnetization 40.5099856
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.294068 electrons x Angstroem
Tr[quadrupol] -14345.890930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002530 eV
added-field ion interaction 7.767520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24934E+01 rms(broyden)= 0.24933E+01
rms(prec ) = 0.31036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6692
1.8522 0.8994 0.8994 0.3835 0.2682 0.2682 0.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.41731752
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403979.84942874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.57497358
PAW double counting = 61675.77020351 -60056.82918449
entropy T*S EENTRO = -0.00541710
eigenvalues EBANDS = -2352.57990221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.69505755 eV
energy without entropy = -375.68964045 energy(sigma->0) = -375.69325185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10282
total energy-change (2. order) : 0.1492080E+01 (-0.3082770E+00)
number of electron 674.0000010 magnetization 54.6418523
augmentation part 200.8530607 magnetization 38.5337447
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.111638 electrons x Angstroem
Tr[quadrupol] -14344.330865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000365 eV
added-field ion interaction 2.282641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15086E+01 rms(broyden)= 0.15086E+01
rms(prec ) = 0.16570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6531
1.9438 0.9148 0.9148 0.5967 0.2728 0.2728 0.1133 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93460350
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403955.19464905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.60989499
PAW double counting = 61587.01406276 -59965.79325326
entropy T*S EENTRO = -0.00304174
eigenvalues EBANDS = -2370.57697501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.20297744 eV
energy without entropy = -374.19993570 energy(sigma->0) = -374.20196353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) :-0.2135619E+01 (-0.1430914E+00)
number of electron 674.0000010 magnetization 53.4537248
augmentation part 200.8328138 magnetization 37.3741610
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.189651 electrons x Angstroem
Tr[quadrupol] -14343.816432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001052 eV
added-field ion interaction -2.180195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12481E+01 rms(broyden)= 0.12480E+01
rms(prec ) = 0.13766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
1.9692 0.9199 0.9199 0.5464 0.2968 0.2968 0.1133 0.2341 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.47108021
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403955.04870914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.23025043
PAW double counting = 61725.32543340 -60105.04132667
entropy T*S EENTRO = -0.01634156
eigenvalues EBANDS = -2365.06536344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.33859639 eV
energy without entropy = -376.32225484 energy(sigma->0) = -376.33314921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10346
total energy-change (2. order) :-0.4471022E+01 (-0.9528654E-01)
number of electron 674.0000010 magnetization 51.0733833
augmentation part 200.7839816 magnetization 34.8716432
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.234735 electrons x Angstroem
Tr[quadrupol] -14344.156420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001612 eV
added-field ion interaction -1.998112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11602E+01 rms(broyden)= 0.11602E+01
rms(prec ) = 0.13170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6627
2.0107 0.9897 0.9897 0.6452 0.6452 0.4828 0.2744 0.2744 0.1133 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65260314
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403965.33486463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.07482183
PAW double counting = 61766.10769158 -60145.96936132
entropy T*S EENTRO = -0.00267024
eigenvalues EBANDS = -2356.14421899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.80961826 eV
energy without entropy = -380.80694802 energy(sigma->0) = -380.80872818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11549
total energy-change (2. order) :-0.6000561E+01 (-0.2552159E+00)
number of electron 674.0000010 magnetization 47.8954939
augmentation part 200.5654319 magnetization 32.5136895
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.073494 electrons x Angstroem
Tr[quadrupol] -14344.983658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction -0.406316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11417E+01 rms(broyden)= 0.11417E+01
rms(prec ) = 0.12066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
2.1817 1.3701 1.3701 0.9510 0.5530 0.5530 0.2780 0.2780 0.1133 0.2273
0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24585278
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403993.88267309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.33260782
PAW double counting = 61795.37752268 -60175.15022895
entropy T*S EENTRO = -0.00062065
eigenvalues EBANDS = -2331.53901991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.81017894 eV
energy without entropy = -386.80955829 energy(sigma->0) = -386.80997206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.5312845E+01 (-0.1885715E+00)
number of electron 674.0000010 magnetization 46.2090975
augmentation part 200.3814648 magnetization 31.3151062
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.061656 electrons x Angstroem
Tr[quadrupol] -14345.498269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction 0.892741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98901E+00 rms(broyden)= 0.98898E+00
rms(prec ) = 0.10713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7251
2.2437 1.4354 1.4354 0.9968 0.4950 0.4950 0.5025 0.1133 0.2755 0.2755
0.1997 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54495708
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404018.26277498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.07670123
PAW double counting = 61829.38053771 -60209.14568734
entropy T*S EENTRO = -0.00510249
eigenvalues EBANDS = -2310.51803568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.12302410 eV
energy without entropy = -392.11792161 energy(sigma->0) = -392.12132327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) :-0.1366207E+01 (-0.5191814E-01)
number of electron 674.0000010 magnetization 43.7645903
augmentation part 200.3129046 magnetization 29.2170600
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.027875 electrons x Angstroem
Tr[quadrupol] -14345.304417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.569957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83622E+00 rms(broyden)= 0.83621E+00
rms(prec ) = 0.87865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
2.2097 1.4786 1.2304 1.2304 0.6454 0.6454 0.5759 0.1133 0.2756 0.2756
0.3053 0.2200 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22226165
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404016.16377175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.55181467
PAW double counting = 61771.22242244 -60150.15342100
entropy T*S EENTRO = -0.00165755
eigenvalues EBANDS = -2313.97325985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.48923103 eV
energy without entropy = -393.48757348 energy(sigma->0) = -393.48867851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11289
total energy-change (2. order) :-0.3217598E+01 (-0.8900534E-01)
number of electron 674.0000010 magnetization 42.2198482
augmentation part 200.2511240 magnetization 28.4112427
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.006794 electrons x Angstroem
Tr[quadrupol] -14344.738894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.098378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70987E+00 rms(broyden)= 0.70985E+00
rms(prec ) = 0.78088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
2.1288 2.1288 1.0311 1.0311 0.7422 0.7422 0.4834 0.4392 0.1133 0.2783
0.2783 0.2421 0.2002 0.2229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55394751
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404007.71685922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.70466947
PAW double counting = 61628.50680044 -60005.55038555
entropy T*S EENTRO = 0.00072268
eigenvalues EBANDS = -2325.01210499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.70682929 eV
energy without entropy = -396.70755197 energy(sigma->0) = -396.70707018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10733
total energy-change (2. order) :-0.2090891E+01 (-0.3453754E-01)
number of electron 674.0000010 magnetization 41.8762173
augmentation part 200.2181257 magnetization 28.6059993
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.015263 electrons x Angstroem
Tr[quadrupol] -14344.636905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.084383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62943E+00 rms(broyden)= 0.62943E+00
rms(prec ) = 0.68490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6849
2.1387 2.1387 1.0182 1.0182 0.7691 0.7691 0.4408 0.4408 0.1133 0.2824
0.2824 0.2354 0.2354 0.2052 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73670334
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404005.08607423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.19213125
PAW double counting = 61556.93392531 -59932.99880531
entropy T*S EENTRO = -0.00885363
eigenvalues EBANDS = -2329.37312738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.79772026 eV
energy without entropy = -398.78886663 energy(sigma->0) = -398.79476905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10417
total energy-change (2. order) :-0.5056195E+00 (-0.4891917E-02)
number of electron 674.0000010 magnetization 39.8161740
augmentation part 200.2076063 magnetization 26.6968101
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.000898 electrons x Angstroem
Tr[quadrupol] -14344.651048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.029068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61849E+00 rms(broyden)= 0.61849E+00
rms(prec ) = 0.67451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7239
2.2134 2.2134 0.9560 0.9560 0.9691 0.9691 0.5523 0.5523 0.5482 0.1133
0.3335 0.2764 0.2764 0.2398 0.1999 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68139481
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404005.00511903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.76281344
PAW double counting = 61552.39380390 -59928.38341598
entropy T*S EENTRO = -0.01133196
eigenvalues EBANDS = -2329.54786531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.30333975 eV
energy without entropy = -399.29200779 energy(sigma->0) = -399.29956243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12022
total energy-change (2. order) :-0.1585690E+01 (-0.3346620E-01)
number of electron 674.0000010 magnetization 35.1990051
augmentation part 200.2043382 magnetization 23.0139842
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.022744 electrons x Angstroem
Tr[quadrupol] -14344.900652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.075761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58589E+00 rms(broyden)= 0.58588E+00
rms(prec ) = 0.61603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7878
2.9618 2.1099 1.3488 1.3488 0.8938 0.8938 0.6525 0.6045 0.6045 0.3869
0.1133 0.2773 0.2773 0.2713 0.2367 0.1993 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72807316
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404005.90067070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.54620977
PAW double counting = 61550.68332346 -59926.64907682
entropy T*S EENTRO = -0.02136044
eigenvalues EBANDS = -2330.08190827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.88902945 eV
energy without entropy = -400.86766902 energy(sigma->0) = -400.88190931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14086
total energy-change (2. order) :-0.3283357E+01 (-0.1300706E+00)
number of electron 674.0000010 magnetization 30.3238918
augmentation part 200.1822506 magnetization 19.9658103
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.062841 electrons x Angstroem
Tr[quadrupol] -14345.255103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 2.972339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52607E+00 rms(broyden)= 0.52605E+00
rms(prec ) = 0.54296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8454
4.1401 2.0843 1.4685 1.4685 0.8644 0.8644 0.7193 0.6327 0.6327 0.4569
0.1133 0.2768 0.2768 0.3105 0.2681 0.2306 0.2002 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.62455103
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -404004.93225669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.00880992
PAW double counting = 61528.04738953 -59903.89422462
entropy T*S EENTRO = -0.01460777
eigenvalues EBANDS = -2333.81842845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.17238667 eV
energy without entropy = -404.15777890 energy(sigma->0) = -404.16751741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14152
total energy-change (2. order) :-0.3570007E+01 (-0.1247551E+00)
number of electron 674.0000010 magnetization 25.8674454
augmentation part 200.0691588 magnetization 17.1873573
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.046269 electrons x Angstroem
Tr[quadrupol] -14345.371435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 2.188484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53547E+00 rms(broyden)= 0.53546E+00
rms(prec ) = 0.57619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
5.8641 2.0670 1.5485 1.5485 0.8845 0.8845 0.7110 0.6544 0.6544 0.4761
0.4761 0.1133 0.2771 0.2771 0.3162 0.2437 0.2153 0.1993 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.84074843
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403999.48584470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.14232690
PAW double counting = 61475.16721320 -59850.72670175
entropy T*S EENTRO = -0.01725850
eigenvalues EBANDS = -2339.46925813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.74239417 eV
energy without entropy = -407.72513567 energy(sigma->0) = -407.73664134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13783
total energy-change (2. order) :-0.2573148E+01 (-0.8626088E-01)
number of electron 674.0000010 magnetization 22.7044443
augmentation part 200.0121098 magnetization 15.8610112
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.027353 electrons x Angstroem
Tr[quadrupol] -14345.395211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 1.048947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55841E+00 rms(broyden)= 0.55840E+00
rms(prec ) = 0.60527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9550
6.9094 2.0494 1.5914 1.5914 0.9439 0.9439 0.6495 0.6495 0.6512 0.5315
0.5315 0.1133 0.3277 0.2774 0.2774 0.2516 0.2258 0.1994 0.2068 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70125225
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403988.61884704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90402674
PAW double counting = 61424.31057480 -59799.85770064
entropy T*S EENTRO = -0.02732237
eigenvalues EBANDS = -2349.53390644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.31554233 eV
energy without entropy = -410.28821996 energy(sigma->0) = -410.30643488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12308
total energy-change (2. order) :-0.1252682E+01 (-0.3380589E-01)
number of electron 674.0000010 magnetization 23.0574284
augmentation part 200.0081879 magnetization 17.8049540
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.015993 electrons x Angstroem
Tr[quadrupol] -14345.380932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.565578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55239E+00 rms(broyden)= 0.55238E+00
rms(prec ) = 0.58530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
6.7699 2.0754 1.5518 1.5518 0.8873 0.8873 0.6550 0.6550 0.7058 0.5650
0.5650 0.3401 0.1133 0.3262 0.2772 0.2772 0.2558 0.2317 0.2094 0.1997
0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.21789774
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403977.18580372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64052039
PAW double counting = 61397.16892786 -59772.97197120
entropy T*S EENTRO = -0.02836631
eigenvalues EBANDS = -2360.21580976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56822463 eV
energy without entropy = -411.53985831 energy(sigma->0) = -411.55876919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) :-0.2354098E+00 (-0.1181012E-02)
number of electron 674.0000010 magnetization 25.1609775
augmentation part 200.0098909 magnetization 19.6828152
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.019461 electrons x Angstroem
Tr[quadrupol] -14345.374943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.688231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54147E+00 rms(broyden)= 0.54147E+00
rms(prec ) = 0.57394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9348
6.7265 2.1003 1.5126 1.5126 1.2639 0.8583 0.8583 0.7960 0.6579 0.6579
0.5993 0.5993 0.1133 0.3565 0.2770 0.2770 0.3137 0.2538 0.2354 0.2100
0.1999 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34054668
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403978.61471659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41856425
PAW double counting = 61397.16207274 -59772.89488833
entropy T*S EENTRO = -0.02912107
eigenvalues EBANDS = -2358.99247249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80363444 eV
energy without entropy = -411.77451337 energy(sigma->0) = -411.79392742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11758
total energy-change (2. order) : 0.3885630E+00 (-0.6915033E-02)
number of electron 674.0000010 magnetization 26.7661198
augmentation part 200.0146966 magnetization 20.0100106
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.044504 electrons x Angstroem
Tr[quadrupol] -14345.415599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 1.441113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51181E+00 rms(broyden)= 0.51181E+00
rms(prec ) = 0.53576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9560
6.6671 2.3198 2.1130 1.4889 1.4889 0.8627 0.8627 0.6830 0.6830 0.7356
0.6531 0.6531 0.4047 0.1133 0.2770 0.2770 0.3356 0.2923 0.2517 0.2311
0.2094 0.1999 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.09338222
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403984.76773218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93468279
PAW double counting = 61392.23103928 -59767.72939879
entropy T*S EENTRO = -0.02589220
eigenvalues EBANDS = -2353.95753296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.41507146 eV
energy without entropy = -411.38917926 energy(sigma->0) = -411.40644073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10827
total energy-change (2. order) : 0.4076617E-02 (-0.3107261E-02)
number of electron 674.0000010 magnetization 31.0341630
augmentation part 200.0145771 magnetization 23.4254900
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.053837 electrons x Angstroem
Tr[quadrupol] -14345.457643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 1.743323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50321E+00 rms(broyden)= 0.50321E+00
rms(prec ) = 0.52542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
6.4974 4.1272 2.1289 1.4500 1.4500 0.9167 0.9167 0.7435 0.7435 0.6885
0.6885 0.6344 0.4782 0.1133 0.3701 0.2771 0.2771 0.3099 0.2527 0.2324
0.2096 0.1997 0.1869 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39556519
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403987.94973921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05612190
PAW double counting = 61395.31469411 -59770.83867493
entropy T*S EENTRO = -0.01961228
eigenvalues EBANDS = -2351.17573000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.41099484 eV
energy without entropy = -411.39138256 energy(sigma->0) = -411.40445741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12563
total energy-change (2. order) : 0.3545245E+00 (-0.1001050E-01)
number of electron 674.0000010 magnetization 29.4514850
augmentation part 199.9936088 magnetization 20.2037956
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.062593 electrons x Angstroem
Tr[quadrupol] -14345.573524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction 2.400340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55965E+00 rms(broyden)= 0.55964E+00
rms(prec ) = 0.57508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9497
6.7102 3.1945 2.1299 1.4534 1.4534 0.9113 0.9113 0.7535 0.7535 0.7045
0.7045 0.6242 0.5131 0.3142 0.1133 0.3657 0.2770 0.2770 0.3098 0.2528
0.2332 0.2097 0.1998 0.1861 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.05255262
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403995.79382045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75409209
PAW double counting = 61417.04794752 -59792.79982341
entropy T*S EENTRO = -0.00808260
eigenvalues EBANDS = -2344.11571647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05647032 eV
energy without entropy = -411.04838771 energy(sigma->0) = -411.05377612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) :-0.2626028E+00 (-0.1448267E-02)
number of electron 674.0000010 magnetization 18.9463417
augmentation part 199.9936207 magnetization 10.1785693
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.060655 electrons x Angstroem
Tr[quadrupol] -14345.515635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 2.507005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52769E+00 rms(broyden)= 0.52769E+00
rms(prec ) = 0.54519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
8.7283 1.9949 1.9949 2.1241 1.4802 1.4802 1.0166 1.0166 0.8389 0.8389
0.6674 0.6674 0.5634 0.5634 0.4085 0.1133 0.2770 0.2770 0.3320 0.3003
0.2531 0.2339 0.2098 0.1999 0.1857 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15922444
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403991.58585190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.40088474
PAW double counting = 61403.23259982 -59778.90141666
entropy T*S EENTRO = -0.00770243
eigenvalues EBANDS = -2348.42319151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31907312 eV
energy without entropy = -411.31137069 energy(sigma->0) = -411.31650564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15720
total energy-change (2. order) :-0.1378652E+01 (-0.7304097E-01)
number of electron 674.0000010 magnetization 7.5708528
augmentation part 199.9871837 magnetization 3.5641483
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.062806 electrons x Angstroem
Tr[quadrupol] -14344.905168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction 2.408520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58851E+00 rms(broyden)= 0.58848E+00
rms(prec ) = 0.60164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
14.2856 2.3119 2.3119 2.2402 1.4652 1.4652 1.1325 1.1325 0.7891 0.7891
0.6757 0.6757 0.5985 0.5985 0.5371 0.1133 0.3576 0.2770 0.2770 0.3145
0.2777 0.2530 0.2331 0.2096 0.1999 0.1856 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.06073176
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403951.64863539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.65368669
PAW double counting = 61317.30030389 -59693.22678049
entropy T*S EENTRO = -0.02158764
eigenvalues EBANDS = -2387.62182480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69772559 eV
energy without entropy = -412.67613796 energy(sigma->0) = -412.69052972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15787
total energy-change (2. order) :-0.4549976E+00 (-0.4973217E-01)
number of electron 674.0000010 magnetization 4.9343862
augmentation part 200.0436684 magnetization 3.7475620
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.083926 electrons x Angstroem
Tr[quadrupol] -14343.961698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 1.465610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38558E+00 rms(broyden)= 0.38556E+00
rms(prec ) = 0.40022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
15.4802 2.2770 2.2770 2.2374 1.4770 1.4770 1.1485 1.1485 0.7141 0.7141
0.7016 0.7016 0.6112 0.6112 0.5544 0.1133 0.3538 0.2770 0.2770 0.3186
0.2800 0.2571 0.2300 0.2300 0.2101 0.1999 0.1856 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.11773124
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403905.67108107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94135281
PAW double counting = 61211.46480739 -59587.55645091
entropy T*S EENTRO = 0.01484333
eigenvalues EBANDS = -2432.27030631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15272315 eV
energy without entropy = -413.16756648 energy(sigma->0) = -413.15767093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12138
total energy-change (2. order) :-0.7448008E+00 (-0.4971534E-02)
number of electron 674.0000010 magnetization 6.3927578
augmentation part 200.0749913 magnetization 5.6417475
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.083843 electrons x Angstroem
Tr[quadrupol] -14343.682398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 1.714321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31051E+00 rms(broyden)= 0.31051E+00
rms(prec ) = 0.32296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
15.1293 2.2870 2.2870 2.1415 1.5214 1.5214 1.1558 1.1558 0.7139 0.7139
0.6484 0.6484 0.5616 0.5616 0.5866 0.5866 0.5102 0.1133 0.3510 0.2770
0.2770 0.3104 0.2689 0.2527 0.2332 0.2097 0.1999 0.1856 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.36644255
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403891.46568854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09516972
PAW double counting = 61208.39603282 -59584.71350538
entropy T*S EENTRO = 0.00531201
eigenvalues EBANDS = -2446.38766755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89752398 eV
energy without entropy = -413.90283600 energy(sigma->0) = -413.89929465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10585
total energy-change (2. order) :-0.1194107E+00 (-0.1779441E-02)
number of electron 674.0000010 magnetization 6.5226074
augmentation part 200.0795298 magnetization 5.5913710
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.077628 electrons x Angstroem
Tr[quadrupol] -14343.704670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction 1.818855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28707E+00 rms(broyden)= 0.28707E+00
rms(prec ) = 0.29805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
16.7462 2.3643 2.3643 1.9281 1.6143 1.6143 1.2287 1.2287 0.9120 0.9120
0.6484 0.6484 0.6852 0.6852 0.5953 0.5953 0.5261 0.1133 0.3574 0.2770
0.2770 0.3125 0.2816 0.2534 0.2331 0.1999 0.2098 0.2245 0.1856 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47100554
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403891.33064150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92161593
PAW double counting = 61264.03058280 -59640.83056741
entropy T*S EENTRO = 0.00968886
eigenvalues EBANDS = -2446.09499928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01693469 eV
energy without entropy = -414.02662355 energy(sigma->0) = -414.02016431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.3406214E+00 (-0.2573601E-02)
number of electron 674.0000010 magnetization 3.4120900
augmentation part 200.1151584 magnetization 2.5194172
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.083075 electrons x Angstroem
Tr[quadrupol] -14343.441911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction 1.202876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26388E+00 rms(broyden)= 0.26387E+00
rms(prec ) = 0.27412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
19.6096 2.2426 2.2426 1.8204 1.8204 1.7330 1.3162 1.3162 0.9456 0.9456
0.6647 0.6647 0.6913 0.6913 0.6085 0.6085 0.5679 0.1133 0.3687 0.2770
0.2770 0.3327 0.3040 0.2615 0.2502 0.2336 0.2097 0.1999 0.1855 0.1800
0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85500141
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403879.55243930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39720824
PAW double counting = 61332.67180007 -59710.37256421
entropy T*S EENTRO = 0.00984771
eigenvalues EBANDS = -2456.17279038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35755608 eV
energy without entropy = -414.36740379 energy(sigma->0) = -414.36083865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11575
total energy-change (2. order) :-0.4107199E+00 (-0.4266239E-02)
number of electron 674.0000010 magnetization 1.4569901
augmentation part 200.1711217 magnetization 1.1011641
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.102372 electrons x Angstroem
Tr[quadrupol] -14342.911527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction 1.482295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14015E+00 rms(broyden)= 0.14015E+00
rms(prec ) = 0.14643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
20.7491 2.1510 2.1510 2.0958 2.0958 1.5384 1.3929 1.3929 1.0314 1.0314
0.7578 0.7578 0.6656 0.6656 0.6528 0.5870 0.5870 0.4686 0.1133 0.3599
0.2770 0.2770 0.3100 0.2965 0.2548 0.2533 0.2333 0.2097 0.1999 0.1856
0.1809 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13431504
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403855.67488741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75210360
PAW double counting = 61337.95076115 -59716.24494627
entropy T*S EENTRO = 0.00033311
eigenvalues EBANDS = -2479.49233560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76827600 eV
energy without entropy = -414.76860911 energy(sigma->0) = -414.76838704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11294
total energy-change (2. order) :-0.5930669E+00 (-0.2879336E-02)
number of electron 674.0000010 magnetization 1.6097310
augmentation part 200.2106992 magnetization 1.6254428
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.117928 electrons x Angstroem
Tr[quadrupol] -14342.306392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 1.003832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10729E+00 rms(broyden)= 0.10728E+00
rms(prec ) = 0.11354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
20.9912 2.3596 2.3596 2.1213 2.1213 1.4414 1.4414 1.3762 1.0966 1.0966
0.8197 0.8197 0.6532 0.6532 0.6831 0.5971 0.5971 0.4926 0.1133 0.3703
0.3703 0.2770 0.2770 0.3189 0.2920 0.2556 0.2490 0.2334 0.2097 0.1999
0.1856 0.1809 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65575242
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403833.76607892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01635357
PAW double counting = 61340.82135948 -59719.43557019
entropy T*S EENTRO = -0.00124121
eigenvalues EBANDS = -2500.45829845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36134293 eV
energy without entropy = -415.36010172 energy(sigma->0) = -415.36092919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11210
total energy-change (2. order) :-0.4986880E+00 (-0.2675983E-02)
number of electron 674.0000010 magnetization 1.5911244
augmentation part 200.2195209 magnetization 1.5666390
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.151750 electrons x Angstroem
Tr[quadrupol] -14342.088026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000674 eV
added-field ion interaction 6.272152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85758E-01 rms(broyden)= 0.85755E-01
rms(prec ) = 0.10309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
21.7996 2.5599 2.5599 2.0080 2.0080 1.4537 1.4537 1.2051 1.2051 1.1485
0.8858 0.8858 0.6559 0.6559 0.6514 0.6514 0.6235 0.5660 0.5660 0.1133
0.3625 0.2770 0.2770 0.3315 0.3070 0.2805 0.2525 0.2483 0.2333 0.2097
0.1999 0.1856 0.1809 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.92380499
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403819.48145099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46572298
PAW double counting = 61364.89379628 -59743.71172960
entropy T*S EENTRO = -0.00192982
eigenvalues EBANDS = -2519.75462514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86003093 eV
energy without entropy = -415.85810110 energy(sigma->0) = -415.85938765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11030
total energy-change (2. order) :-0.1296920E+00 (-0.1760642E-02)
number of electron 674.0000010 magnetization 1.0682759
augmentation part 200.2185129 magnetization 1.0282892
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.163089 electrons x Angstroem
Tr[quadrupol] -14341.794662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000778 eV
added-field ion interaction 9.173819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83873E-01 rms(broyden)= 0.83872E-01
rms(prec ) = 0.94085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
22.3266 2.5610 2.5610 1.9867 1.9867 1.3762 1.3762 1.3457 1.3457 1.0302
0.9272 0.9272 0.6611 0.6611 0.7061 0.7061 0.5893 0.5893 0.5813 0.1133
0.3636 0.3636 0.2770 0.2770 0.3160 0.2998 0.2662 0.2542 0.2334 0.2438
0.2097 0.1999 0.1856 0.1809 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.82536839
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403807.87539418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33831067
PAW double counting = 61370.89263299 -59749.67444490
entropy T*S EENTRO = -0.00157019
eigenvalues EBANDS = -2534.30100611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98972294 eV
energy without entropy = -415.98815275 energy(sigma->0) = -415.98919954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10893
total energy-change (2. order) :-0.7163636E-01 (-0.9347101E-03)
number of electron 674.0000010 magnetization 0.6324455
augmentation part 200.2204920 magnetization 0.6726662
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.163879 electrons x Angstroem
Tr[quadrupol] -14341.520848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000786 eV
added-field ion interaction 10.196196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74895E-01 rms(broyden)= 0.74894E-01
rms(prec ) = 0.79911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
22.7128 2.5697 2.5697 1.9919 1.9919 1.9461 1.3482 1.3482 1.1984 0.9941
0.9941 0.8660 0.7877 0.7877 0.6578 0.6578 0.6679 0.5731 0.5731 0.4701
0.1133 0.3729 0.2770 0.2770 0.3297 0.3061 0.2790 0.2542 0.2479 0.2334
0.2097 0.1999 0.1856 0.1809 0.1951 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.84773791
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403798.39062974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26830032
PAW double counting = 61362.16773355 -59740.82009199
entropy T*S EENTRO = -0.00126497
eigenvalues EBANDS = -2544.93952475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06135930 eV
energy without entropy = -416.06009433 energy(sigma->0) = -416.06093764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11352
total energy-change (2. order) :-0.1105522E+00 (-0.1016577E-02)
number of electron 674.0000010 magnetization 0.6237128
augmentation part 200.2212367 magnetization 0.7220088
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.159433 electrons x Angstroem
Tr[quadrupol] -14341.165182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000744 eV
added-field ion interaction 9.919575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64669E-01 rms(broyden)= 0.64668E-01
rms(prec ) = 0.66737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
22.8309 2.8275 2.8275 2.3060 2.0021 2.0021 1.3661 1.3661 1.1358 1.0622
1.0622 0.8448 0.8448 0.7446 0.7446 0.6541 0.6541 0.5818 0.5818 0.5021
0.1133 0.3657 0.3657 0.2770 0.2770 0.3179 0.3034 0.2761 0.2527 0.2476
0.2334 0.2097 0.1999 0.1856 0.1809 0.1714 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.57115874
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403788.07336636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16125102
PAW double counting = 61351.45623556 -59729.93354453
entropy T*S EENTRO = -0.00048578
eigenvalues EBANDS = -2555.15954057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17191153 eV
energy without entropy = -416.17142575 energy(sigma->0) = -416.17174960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11722
total energy-change (2. order) :-0.1190884E+00 (-0.1192889E-02)
number of electron 674.0000010 magnetization 0.8445146
augmentation part 200.2176034 magnetization 0.9068835
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.153063 electrons x Angstroem
Tr[quadrupol] -14340.761446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000685 eV
added-field ion interaction 9.066560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57229E-01 rms(broyden)= 0.57229E-01
rms(prec ) = 0.61196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
22.7714 2.9224 2.9224 2.4956 2.0092 2.0092 1.4081 1.4081 1.4522 1.0876
1.0876 0.8909 0.8909 0.7496 0.7496 0.6568 0.6568 0.5948 0.5948 0.5754
0.4784 0.1133 0.3727 0.2770 0.2770 0.3438 0.3107 0.2919 0.2675 0.2523
0.2333 0.2466 0.2097 0.1999 0.1856 0.1809 0.1709 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.71820195
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403777.39991045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05472832
PAW double counting = 61343.73700559 -59722.01826096
entropy T*S EENTRO = -0.00003505
eigenvalues EBANDS = -2565.18910974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29099997 eV
energy without entropy = -416.29096491 energy(sigma->0) = -416.29098828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12042
total energy-change (2. order) :-0.6802522E-01 (-0.1389961E-02)
number of electron 674.0000010 magnetization 0.7318121
augmentation part 200.2122694 magnetization 0.7006971
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.146619 electrons x Angstroem
Tr[quadrupol] -14340.289216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000629 eV
added-field ion interaction 8.247369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51588E-01 rms(broyden)= 0.51588E-01
rms(prec ) = 0.56484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4008
22.8574 4.8890 2.2260 2.2260 1.9921 1.9921 2.0291 1.3982 1.3982 1.0256
1.0256 0.9203 0.9203 0.8235 0.8235 0.6586 0.6586 0.6865 0.5838 0.5838
0.4842 0.1133 0.3713 0.3713 0.2770 0.2770 0.3294 0.3031 0.2815 0.2582
0.2531 0.2333 0.2455 0.2097 0.1999 0.1856 0.1809 0.1709 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.89906723
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403764.84765909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97659483
PAW double counting = 61347.73049371 -59725.96030585
entropy T*S EENTRO = 0.00013592
eigenvalues EBANDS = -2576.96373231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35902518 eV
energy without entropy = -416.35916110 energy(sigma->0) = -416.35907049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11709
total energy-change (2. order) :-0.6870079E-01 (-0.8621961E-03)
number of electron 674.0000010 magnetization 0.6279768
augmentation part 200.2118412 magnetization 0.5707119
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.139791 electrons x Angstroem
Tr[quadrupol] -14339.846894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000572 eV
added-field ion interaction 7.029109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36666E-01 rms(broyden)= 0.36665E-01
rms(prec ) = 0.39796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
23.0221 5.2997 2.4110 2.4110 1.9753 1.9753 1.9402 1.3697 1.3697 1.0177
1.0177 0.8814 0.8814 0.9153 0.8325 0.8325 0.6580 0.6580 0.5809 0.5809
0.4530 0.4530 0.1133 0.3833 0.3607 0.2770 0.2770 0.3077 0.3033 0.2829
0.2333 0.2551 0.2476 0.2476 0.2097 0.1999 0.1856 0.1809 0.1709 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.68086443
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403752.69369060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86971065
PAW double counting = 61348.98656067 -59727.22860620
entropy T*S EENTRO = -0.00040449
eigenvalues EBANDS = -2587.84854082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42772597 eV
energy without entropy = -416.42732148 energy(sigma->0) = -416.42759114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.6728091E-01 (-0.2121034E-03)
number of electron 674.0000010 magnetization 0.5191432
augmentation part 200.2133100 magnetization 0.4586437
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.135155 electrons x Angstroem
Tr[quadrupol] -14339.703505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction 6.392783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29401E-01 rms(broyden)= 0.29400E-01
rms(prec ) = 0.31531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
23.1428 5.9788 2.5005 2.5005 1.9703 1.9703 1.8165 1.3535 1.3535 1.1364
0.9930 0.9930 0.9891 0.9891 0.8331 0.8331 0.6573 0.6573 0.5913 0.5913
0.5590 0.5590 0.4483 0.1133 0.3806 0.3490 0.2770 0.2770 0.3095 0.3020
0.2778 0.2333 0.2529 0.2500 0.2437 0.2097 0.1999 0.1856 0.1809 0.1709
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.04457600
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403748.60539053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77890732
PAW double counting = 61346.74140479 -59724.97782239
entropy T*S EENTRO = -0.00053776
eigenvalues EBANDS = -2591.28252469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49500688 eV
energy without entropy = -416.49446913 energy(sigma->0) = -416.49482763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) :-0.5239154E-01 (-0.2295672E-03)
number of electron 674.0000010 magnetization 0.3430504
augmentation part 200.2136783 magnetization 0.2805946
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.124788 electrons x Angstroem
Tr[quadrupol] -14339.579889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000456 eV
added-field ion interaction 5.530085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26035E-01 rms(broyden)= 0.26035E-01
rms(prec ) = 0.28207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
23.1082 8.1108 2.4470 2.4470 1.9702 1.9702 1.8162 1.8162 1.3606 1.3606
1.3208 1.0150 1.0150 0.8522 0.8522 0.6581 0.6581 0.7389 0.7389 0.6001
0.5834 0.5834 0.4707 0.1133 0.3995 0.3637 0.2770 0.2770 0.3316 0.3006
0.3006 0.2751 0.1999 0.2097 0.2333 0.2537 0.2477 0.2438 0.1856 0.1809
0.1709 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.18195682
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403745.84746100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71285566
PAW double counting = 61347.64019996 -59725.86278419
entropy T*S EENTRO = -0.00066729
eigenvalues EBANDS = -2593.17787876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54739842 eV
energy without entropy = -416.54673113 energy(sigma->0) = -416.54717599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11730
total energy-change (2. order) :-0.1130229E+00 (-0.3409459E-03)
number of electron 674.0000010 magnetization 0.1887095
augmentation part 200.2105677 magnetization 0.1336359
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.109488 electrons x Angstroem
Tr[quadrupol] -14339.412667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000351 eV
added-field ion interaction 4.525379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18654E-01 rms(broyden)= 0.18654E-01
rms(prec ) = 0.21833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
23.2802 9.6497 2.5601 2.5601 1.9701 1.9701 1.9717 1.5699 1.5699 1.3678
1.3678 1.0250 1.0250 0.8692 0.8692 0.7622 0.7622 0.6580 0.6580 0.6476
0.5793 0.5793 0.5009 0.5009 0.1133 0.3888 0.3605 0.2770 0.2770 0.3218
0.3023 0.3000 0.2735 0.1999 0.2097 0.2333 0.2531 0.2487 0.2431 0.1856
0.1809 0.1709 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.17735561
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403742.59895133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60596921
PAW double counting = 61352.33433938 -59730.53536635
entropy T*S EENTRO = -0.00063685
eigenvalues EBANDS = -2595.44951135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66042130 eV
energy without entropy = -416.65978445 energy(sigma->0) = -416.66020902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) :-0.5614015E-01 (-0.6079295E-04)
number of electron 674.0000010 magnetization 0.0521915
augmentation part 200.2131793 magnetization 0.0221257
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.103107 electrons x Angstroem
Tr[quadrupol] -14339.367176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction 3.954012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12584E-01 rms(broyden)= 0.12584E-01
rms(prec ) = 0.14593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
23.4036 10.3570 2.6181 2.6181 1.9716 1.9716 2.1348 1.3707 1.3707 1.5116
1.5116 1.0241 1.0241 0.8711 0.8711 0.8037 0.8037 0.6578 0.6578 0.7194
0.5758 0.5758 0.5544 0.5031 0.1133 0.3837 0.3708 0.2770 0.2770 0.3359
0.3104 0.3104 0.2904 0.2715 0.1999 0.2097 0.2333 0.2535 0.2485 0.2430
0.1856 0.1809 0.1709 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.60602845
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403741.76057069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54808734
PAW double counting = 61353.66714793 -59731.89130811
entropy T*S EENTRO = -0.00063300
eigenvalues EBANDS = -2595.69169376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71656145 eV
energy without entropy = -416.71592846 energy(sigma->0) = -416.71635046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10463
total energy-change (2. order) :-0.2727252E-01 (-0.2648465E-04)
number of electron 674.0000010 magnetization -0.0396847
augmentation part 200.2156458 magnetization -0.0446327
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.098637 electrons x Angstroem
Tr[quadrupol] -14339.368344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction 3.782577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79007E-02 rms(broyden)= 0.79004E-02
rms(prec ) = 0.87635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
23.5566 10.4477 2.7587 1.8334 1.8334 1.8164 1.8164 1.2985 1.2985 1.2224
1.2224 0.8515 0.8515 0.7410 0.7410 0.5997 0.5997 0.4924 0.4924 0.5352
0.4509 0.4012 0.3741 0.3519 0.1673 0.1710 0.1807 0.1864 0.1971 0.1971
0.2121 0.3037 0.3037 0.3015 0.2759 0.2626 0.2432 0.2461 0.2515 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.43461955
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403741.77356443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51951175
PAW double counting = 61353.29037160 -59731.53521537
entropy T*S EENTRO = -0.00067303
eigenvalues EBANDS = -2595.48526442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74383398 eV
energy without entropy = -416.74316094 energy(sigma->0) = -416.74360963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10366
total energy-change (2. order) :-0.6080962E-02 (-0.1344188E-04)
number of electron 674.0000010 magnetization -0.0030376
augmentation part 200.2170278 magnetization 0.0120329
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.092507 electrons x Angstroem
Tr[quadrupol] -14339.395732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000250 eV
added-field ion interaction 3.547500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81929E-02 rms(broyden)= 0.81927E-02
rms(prec ) = 0.98083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
23.2702 11.0532 2.7549 1.8315 1.8315 2.1049 1.3250 1.3250 1.4229 1.4229
1.5541 0.9306 0.9306 0.7388 0.7388 0.5491 0.5491 0.5608 0.5608 0.5359
0.5359 0.4445 0.4017 0.3646 0.1666 0.1711 0.1741 0.1815 0.1888 0.1888
0.2114 0.3226 0.3034 0.3034 0.2943 0.2758 0.2555 0.2518 0.2518 0.2429
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.19957644
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403742.75224263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51450482
PAW double counting = 61353.12627711 -59731.39419637
entropy T*S EENTRO = -0.00068091
eigenvalues EBANDS = -2594.24953377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74991494 eV
energy without entropy = -416.74923402 energy(sigma->0) = -416.74968797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9534
total energy-change (2. order) :-0.6940390E-02 (-0.9736130E-05)
number of electron 674.0000010 magnetization 0.0177621
augmentation part 200.2156719 magnetization 0.0243723
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.086909 electrons x Angstroem
Tr[quadrupol] -14339.411270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction 3.073535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54416E-02 rms(broyden)= 0.54414E-02
rms(prec ) = 0.72184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
23.1830 11.4593 2.7488 2.3149 1.8366 1.8366 1.5999 1.5999 1.3177 1.3177
1.0531 1.0531 1.0712 0.7930 0.7930 0.6224 0.6224 0.5701 0.5701 0.5182
0.5182 0.5010 0.4005 0.3698 0.3599 0.1672 0.1709 0.1801 0.1871 0.1871
0.1885 0.2112 0.3084 0.3037 0.3037 0.2951 0.2779 0.2569 0.2530 0.2483
0.2431 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.72564155
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403743.99642208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51459689
PAW double counting = 61353.71902842 -59732.00123776
entropy T*S EENTRO = -0.00074707
eigenvalues EBANDS = -2592.52409566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75685533 eV
energy without entropy = -416.75610826 energy(sigma->0) = -416.75660631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8643
total energy-change (2. order) :-0.3663071E-02 (-0.5581603E-05)
number of electron 674.0000010 magnetization 0.0081920
augmentation part 200.2142682 magnetization 0.0081681
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.084227 electrons x Angstroem
Tr[quadrupol] -14339.433429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 2.978683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30316E-02 rms(broyden)= 0.30311E-02
rms(prec ) = 0.32943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
23.1965 11.6149 2.6791 2.4686 1.8329 1.8329 1.7175 1.7175 1.2929 1.2929
1.2572 1.2572 0.8737 0.8737 0.7707 0.7707 0.6078 0.6078 0.5587 0.5587
0.5378 0.5378 0.4214 0.4012 0.3629 0.3415 0.1582 0.1683 0.1712 0.1812
0.1843 0.1981 0.2091 0.2966 0.2966 0.3040 0.3040 0.2759 0.2528 0.2463
0.2418 0.2426 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.63080264
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403744.96849041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51734085
PAW double counting = 61353.13489093 -59731.41627892
entropy T*S EENTRO = -0.00073658
eigenvalues EBANDS = -2591.46442729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76051840 eV
energy without entropy = -416.75978182 energy(sigma->0) = -416.76027287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8043
total energy-change (2. order) :-0.2193694E-02 (-0.3713610E-05)
number of electron 674.0000010 magnetization -0.0012725
augmentation part 200.2135824 magnetization -0.0000403
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.079978 electrons x Angstroem
Tr[quadrupol] -14339.444207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction 2.589801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23869E-02 rms(broyden)= 0.23866E-02
rms(prec ) = 0.27042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
23.2019 11.7562 2.9993 2.4093 2.4093 1.8440 1.8440 1.3127 1.3127 1.4899
1.3779 1.3779 0.9002 0.9002 0.7574 0.7574 0.6231 0.6231 0.5838 0.5838
0.5280 0.5280 0.4914 0.3986 0.3762 0.3606 0.1649 0.1700 0.1721 0.1816
0.1836 0.1965 0.2105 0.3178 0.3007 0.3007 0.2981 0.2981 0.2747 0.2529
0.2529 0.2461 0.2434 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.24194090
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403745.95527195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52043890
PAW double counting = 61352.14678188 -59730.42703743
entropy T*S EENTRO = -0.00075317
eigenvalues EBANDS = -2590.09519159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76271209 eV
energy without entropy = -416.76195892 energy(sigma->0) = -416.76246104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7626
total energy-change (2. order) :-0.1454498E-02 (-0.2683337E-05)
number of electron 674.0000010 magnetization 0.0060146
augmentation part 200.2132120 magnetization 0.0089125
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.076093 electrons x Angstroem
Tr[quadrupol] -14339.451878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 2.236950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23198E-02 rms(broyden)= 0.23195E-02
rms(prec ) = 0.28641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
17.8082 11.5482 2.7144 2.2389 2.2389 1.8346 1.8346 1.4720 1.4720 0.9115
0.9115 0.9209 0.9209 0.7325 0.6298 0.6298 0.5322 0.5322 0.5095 0.5095
0.1015 0.4150 0.4150 0.3925 0.3599 0.1677 0.1710 0.1810 0.1849 0.3269
0.2105 0.3051 0.2964 0.2311 0.2822 0.2747 0.2621 0.2499 0.2429 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88910782
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403746.81631026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52323023
PAW double counting = 61351.05398667 -59729.33174864
entropy T*S EENTRO = -0.00075811
eigenvalues EBANDS = -2588.88805468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76416659 eV
energy without entropy = -416.76340849 energy(sigma->0) = -416.76391389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6879
total energy-change (2. order) :-0.7507687E-03 (-0.1415396E-05)
number of electron 674.0000010 magnetization 0.0036316
augmentation part 200.2129914 magnetization 0.0046555
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.074173 electrons x Angstroem
Tr[quadrupol] -14339.451873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 1.959212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12589E-02 rms(broyden)= 0.12583E-02
rms(prec ) = 0.13870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
18.0233 11.7938 2.7119 2.3259 2.3259 1.7805 1.7805 1.6118 1.6118 0.9113
0.9113 0.9956 0.9956 0.8600 0.6391 0.6391 0.5249 0.5249 0.5265 0.5103
0.5103 0.0936 0.4138 0.4138 0.3662 0.1676 0.1710 0.1810 0.1849 0.3341
0.2091 0.3202 0.3079 0.2304 0.2912 0.2758 0.2622 0.2494 0.2429 0.2453
0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.61137800
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403747.33732023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52516810
PAW double counting = 61350.60184044 -59728.87750269
entropy T*S EENTRO = -0.00074428
eigenvalues EBANDS = -2588.09411709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76491736 eV
energy without entropy = -416.76417308 energy(sigma->0) = -416.76466927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6747
total energy-change (2. order) :-0.7591710E-03 (-0.8514748E-06)
number of electron 674.0000010 magnetization -0.0025357
augmentation part 200.2131841 magnetization -0.0015891
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.072816 electrons x Angstroem
Tr[quadrupol] -14339.441633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 1.706108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76209E-03 rms(broyden)= 0.76128E-03
rms(prec ) = 0.83596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4003
17.9833 11.8711 2.7097 2.5749 2.3001 1.7739 1.7739 1.6471 1.6471 1.2381
0.9082 0.9082 0.9126 0.9126 0.6532 0.6532 0.6608 0.5395 0.5395 0.5122
0.5122 0.0943 0.4194 0.4194 0.3629 0.3629 0.3352 0.1676 0.1710 0.1810
0.1845 0.2093 0.3120 0.3050 0.2309 0.2885 0.2738 0.2651 0.2614 0.2494
0.2453 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.35827991
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403747.48274574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52483294
PAW double counting = 61350.23535944 -59728.51149335
entropy T*S EENTRO = -0.00073510
eigenvalues EBANDS = -2587.69555500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76567653 eV
energy without entropy = -416.76494143 energy(sigma->0) = -416.76543150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5425
total energy-change (2. order) :-0.4278523E-03 (-0.3582983E-06)
number of electron 674.0000010 magnetization -0.0075038
augmentation part 200.2132515 magnetization -0.0053843
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.071842 electrons x Angstroem
Tr[quadrupol] -14339.409202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 1.040242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93429E-03 rms(broyden)= 0.93364E-03
rms(prec ) = 0.11544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
17.9254 11.8973 2.8763 2.6926 2.2089 1.7857 1.7857 1.6988 1.6988 1.4772
0.9048 0.9048 0.9016 0.9016 0.7468 0.6569 0.6569 0.5361 0.5361 0.5330
0.5330 0.5043 0.0813 0.4033 0.3705 0.3846 0.3468 0.1676 0.1710 0.1810
0.1845 0.2097 0.3296 0.3079 0.2308 0.2983 0.2850 0.2733 0.2635 0.2558
0.2492 0.2453 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69241821
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403747.59699849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52481673
PAW double counting = 61350.15959352 -59728.43605692
entropy T*S EENTRO = -0.00073725
eigenvalues EBANDS = -2586.91552056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76610438 eV
energy without entropy = -416.76536713 energy(sigma->0) = -416.76585863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5008
total energy-change (2. order) :-0.3454218E-03 (-0.2450084E-06)
number of electron 674.0000010 magnetization -0.0057022
augmentation part 200.2132605 magnetization -0.0027657
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.071300 electrons x Angstroem
Tr[quadrupol] -14339.388019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 0.606924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81479E-03 rms(broyden)= 0.81406E-03
rms(prec ) = 0.96009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
17.9560 11.9220 3.2772 2.6983 2.1441 1.7118 1.7118 1.7758 1.7758 1.6745
0.9396 0.9396 1.0009 1.0009 0.7792 0.6817 0.6387 0.6387 0.5386 0.5386
0.5233 0.5233 0.0801 0.4037 0.4037 0.3664 0.3664 0.1676 0.1710 0.1810
0.1845 0.3340 0.2098 0.3160 0.3078 0.2289 0.2842 0.2842 0.2762 0.2633
0.2544 0.2491 0.2453 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25910237
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403747.72237047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52501126
PAW double counting = 61350.19799569 -59728.47483388
entropy T*S EENTRO = -0.00073438
eigenvalues EBANDS = -2586.35700077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76644981 eV
energy without entropy = -416.76571542 energy(sigma->0) = -416.76620501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5419
total energy-change (2. order) :-0.2421210E-03 (-0.3147445E-06)
number of electron 674.0000010 magnetization -0.0083768
augmentation part 200.2131513 magnetization -0.0061995
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.069192 electrons x Angstroem
Tr[quadrupol] -14339.524918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction 3.272734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15316E-02 rms(broyden)= 0.15312E-02
rms(prec ) = 0.21938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
11.3671 11.3671 3.5038 2.5753 2.2223 1.5642 1.5642 1.2338 1.2338 0.9169
0.9169 1.0254 1.0254 0.7454 0.6572 0.6572 0.0328 0.5586 0.5586 0.5301
0.5301 0.4469 0.4469 0.3827 0.1676 0.1709 0.1809 0.1847 0.3473 0.3473
0.3200 0.3129 0.2877 0.2328 0.2811 0.2687 0.2565 0.2486 0.2456 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92492078
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403747.89008995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52561051
PAW double counting = 61350.28725499 -59728.56450593
entropy T*S EENTRO = -0.00074321
eigenvalues EBANDS = -2588.85551949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76669193 eV
energy without entropy = -416.76594871 energy(sigma->0) = -416.76644419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3787
total energy-change (2. order) : 0.3271125E-05 (-0.7497974E-07)
number of electron 674.0000010 magnetization -0.0083768
augmentation part 200.2131513 magnetization -0.0061995
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.067909 electrons x Angstroem
Tr[quadrupol] -14339.599894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction 4.630394 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.28258588
Ewald energy TEWEN = 353884.85574706
-Hartree energ DENC = -403748.00110272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52603258
PAW double counting = 61350.19351710 -59728.47117706
entropy T*S EENTRO = -0.00074488
eigenvalues EBANDS = -2590.10217993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76668866 eV
energy without entropy = -416.76594377 energy(sigma->0) = -416.76644036
--------------------------------------------------------------------------------------------------------
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 -73.9566 2 -73.9468 3 -73.9512 4 -73.9620 5 -73.9549
6 -73.9589 7 -73.9545 8 -73.9561 9 -73.9673 10 -73.9463
11 -73.9571 12 -73.9445 13 -73.9630 14 -73.9577 15 -73.9616
16 -73.9503 17 -74.4710 18 -74.4832 19 -74.4649 20 -74.4702
21 -74.4698 22 -74.4779 23 -74.4623 24 -74.4842 25 -74.4714
26 -74.4697 27 -74.4759 28 -74.4701 29 -74.4826 30 -74.4790
31 -74.4791 32 -74.4782 33 -74.4852 34 -74.4684 35 -74.4969
36 -74.4750 37 -74.4702 38 -74.4617 39 -74.4736 40 -74.4750
41 -74.4680 42 -74.4667 43 -74.4737 44 -74.4664 45 -74.4551
46 -74.4726 47 -74.5016 48 -74.4639 49 -73.9560 50 -73.9483
51 -73.9922 52 -73.9621 53 -74.0404 54 -73.9244 55 -73.9695
56 -73.9606 57 -73.9606 58 -73.9545 59 -73.9548 60 -73.9623
61 -73.9645 62 -73.9992 63 -73.9358 64 -73.9619 65 -40.5393
66 -39.4642 67 -39.4880 68 -40.1003 69 -76.3601 70 -76.4089
71 -76.5360 72 -75.8933 73 -94.9276
E-fermi : -0.3066 XC(G=0): -5.1139 alpha+bet : -5.3769
Fermi energy: -0.3066207262
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0871 1.00000
2 -20.8952 1.00000
3 -20.7257 1.00000
4 -19.9768 1.00000
5 -12.3754 1.00000
6 -9.9031 1.00000
7 -9.4364 1.00000
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319 -0.4397 1.00055
320 -0.4372 1.00069
321 -0.4351 1.00085
322 -0.3347 0.90209
323 -0.3182 0.69078
324 -0.2766 0.07992
325 -0.2751 0.06641
326 -0.2718 0.04134
327 -0.2698 0.02797
328 -0.2666 0.00987
329 -0.2647 0.00072
330 -0.2605 -0.01502
331 -0.2583 -0.02130
332 -0.2577 -0.02271
333 -0.2511 -0.03311
334 -0.2495 -0.03429
335 -0.2407 -0.03426
336 -0.2046 -0.00699
337 -0.2036 -0.00653
338 -0.1995 -0.00490
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348 -0.0056 -0.00000
349 -0.0021 -0.00000
350 -0.0011 -0.00000
351 0.0039 -0.00000
352 0.0062 -0.00000
353 0.0853 -0.00000
354 0.2791 -0.00000
355 0.2821 -0.00000
356 0.2839 -0.00000
357 0.3075 -0.00000
358 0.3081 -0.00000
359 0.3098 -0.00000
360 0.3700 -0.00000
361 0.6360 -0.00000
362 0.6498 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71767
E6 (eV) : -19.9441
E8 (eV) : -17.7735
% 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 389364.20025388823.35299************ -349.52308 -209.84499 -25.32113
Hartree399602.67352399188.39187************ -240.90489 -168.83517 13.16212
E(xc) -2990.85150 -2991.18321 -3009.04358 -0.43470 -0.19960 -0.20784
Local ************************807196.53022 569.36733 376.90497 6.90732
n-local 307.35323 300.66120 239.62785 0.73630 2.14504 1.19642
augment 3336.34066 3338.75067 3449.61555 0.87365 -1.18949 -0.56475
Kinetic 9868.06101 9875.26411 10136.97364 20.20674 1.30206 5.68128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69300 -39.62164 -26.77844 0.02484 0.01633 -0.01793
-------------------------------------------------------------------------------------
Total -69.06965 -66.53525 -4.28803 0.34620 0.29917 0.83548
in kB -35.78202 -34.46905 -2.22145 0.17935 0.15498 0.43283
external pressure = -24.16 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
-----------------------------------------------------------------------------------------------
-.419E+00 0.264E+00 0.287E+04 0.406E+00 -.228E+00 -.287E+04 0.129E-01 -.368E-01 -.103E+01 0.599E-03 -.191E-02 -.410E-01
0.547E+00 -.321E+00 0.288E+04 -.532E+00 0.322E+00 -.287E+04 -.125E-01 0.366E-03 -.987E+00 -.474E-03 -.338E-02 -.421E-01
0.375E+00 -.549E+00 0.287E+04 -.341E+00 0.561E+00 -.287E+04 -.345E-01 -.127E-01 -.103E+01 0.131E-03 -.478E-03 -.414E-01
0.139E+01 -.132E+01 0.287E+04 -.138E+01 0.134E+01 -.287E+04 -.125E-01 -.124E-01 -.102E+01 -.840E-03 -.307E-02 -.424E-01
0.935E+00 0.146E+01 0.287E+04 -.945E+00 -.144E+01 -.287E+04 0.150E-01 -.275E-01 -.104E+01 -.507E-03 0.306E-02 -.413E-01
0.860E+00 0.150E+01 0.287E+04 -.846E+00 -.147E+01 -.287E+04 -.133E-01 -.350E-01 -.108E+01 0.765E-03 0.126E-02 -.428E-01
-.393E+00 0.215E+01 0.287E+04 0.406E+00 -.212E+01 -.287E+04 -.158E-01 -.380E-01 -.105E+01 0.197E-02 0.344E-02 -.418E-01
0.162E+01 0.633E+00 0.287E+04 -.161E+01 -.633E+00 -.287E+04 -.103E-01 0.216E-02 -.103E+01 -.978E-03 0.145E-02 -.423E-01
-.357E+00 -.183E+01 0.287E+04 0.356E+00 0.184E+01 -.287E+04 0.331E-02 -.694E-02 -.102E+01 0.948E-03 -.402E-02 -.437E-01
-.300E+00 -.136E+01 0.288E+04 0.267E+00 0.137E+01 -.287E+04 0.363E-01 -.142E-01 -.103E+01 -.280E-04 -.100E-02 -.411E-01
-.168E+01 -.755E+00 0.287E+04 0.166E+01 0.754E+00 -.287E+04 0.269E-01 0.592E-02 -.991E+00 0.365E-03 -.468E-02 -.428E-01
0.237E+00 -.175E+01 0.288E+04 -.235E+00 0.177E+01 -.288E+04 0.151E-02 -.217E-01 -.102E+01 -.700E-03 0.841E-04 -.412E-01
-.162E+01 0.109E+01 0.287E+04 0.162E+01 -.110E+01 -.287E+04 0.490E-02 0.395E-02 -.107E+01 0.149E-02 0.598E-03 -.437E-01
-.914E+00 0.110E+01 0.288E+04 0.926E+00 -.108E+01 -.287E+04 -.121E-01 -.207E-01 -.105E+01 -.436E-03 0.405E-02 -.420E-01
-.840E+00 0.761E+00 0.287E+04 0.840E+00 -.768E+00 -.287E+04 0.293E-02 0.521E-02 -.993E+00 -.127E-02 0.988E-03 -.433E-01
0.512E+00 0.447E+00 0.288E+04 -.519E+00 -.433E+00 -.288E+04 0.102E-01 -.163E-01 -.104E+01 -.102E-02 0.355E-02 -.416E-01
0.390E+00 -.193E+01 0.106E+04 -.396E+00 0.195E+01 -.106E+04 0.913E-02 -.212E-01 -.372E+00 -.556E-03 -.345E-02 -.136E+00
-.166E+01 0.484E+00 0.107E+04 0.166E+01 -.462E+00 -.107E+04 -.241E-02 -.282E-01 -.431E+00 0.858E-03 0.217E-02 -.138E+00
-.234E+01 -.231E+01 0.107E+04 0.234E+01 0.235E+01 -.107E+04 -.563E-03 -.438E-01 -.367E+00 0.590E-03 -.232E-02 -.136E+00
0.364E+01 0.624E+00 0.108E+04 -.363E+01 -.590E+00 -.108E+04 -.141E-02 -.387E-01 -.318E+00 -.683E-03 0.283E-02 -.137E+00
-.305E+00 0.137E+01 0.106E+04 0.301E+00 -.138E+01 -.106E+04 0.352E-02 0.108E-01 -.383E+00 -.530E-03 -.318E-02 -.134E+00
0.253E+01 0.376E+01 0.107E+04 -.251E+01 -.377E+01 -.107E+04 -.365E-01 0.862E-02 -.380E+00 -.344E-03 0.256E-02 -.136E+00
0.643E+00 -.128E+01 0.107E+04 -.618E+00 0.131E+01 -.107E+04 -.292E-01 -.175E-01 -.351E+00 -.647E-03 -.238E-02 -.136E+00
0.156E+01 0.222E+01 0.106E+04 -.149E+01 -.223E+01 -.106E+04 -.637E-01 0.553E-02 -.430E+00 -.642E-03 0.261E-02 -.138E+00
-.328E+01 0.481E+00 0.108E+04 0.326E+01 -.435E+00 -.108E+04 0.183E-01 -.472E-01 -.405E+00 0.377E-03 0.270E-02 -.137E+00
-.641E+00 -.529E+01 0.107E+04 0.649E+00 0.531E+01 -.107E+04 -.498E-02 -.162E-01 -.339E+00 -.582E-03 -.196E-02 -.136E+00
0.123E+01 0.749E+00 0.108E+04 -.122E+01 -.757E+00 -.108E+04 -.243E-02 0.944E-02 -.330E+00 -.567E-03 0.303E-02 -.136E+00
0.245E+01 -.510E+01 0.107E+04 -.245E+01 0.510E+01 -.107E+04 0.372E-02 0.339E-03 -.355E+00 0.544E-03 -.299E-02 -.137E+00
-.258E+01 0.346E+01 0.106E+04 0.258E+01 -.347E+01 -.106E+04 -.358E-02 0.782E-02 -.395E+00 0.165E-02 0.333E-02 -.137E+00
-.360E+00 0.495E+00 0.106E+04 0.341E+00 -.512E+00 -.106E+04 0.231E-01 0.189E-01 -.425E+00 0.102E-03 -.328E-02 -.136E+00
-.110E+01 0.496E+01 0.107E+04 0.106E+01 -.496E+01 -.107E+04 0.478E-01 0.263E-02 -.421E+00 -.679E-03 0.291E-02 -.134E+00
0.169E+00 -.254E+01 0.105E+04 -.162E+00 0.244E+01 -.105E+04 -.573E-02 0.991E-01 -.513E+00 0.105E-02 -.270E-02 -.138E+00
0.851E+01 0.169E+02 -.743E+03 -.847E+01 -.169E+02 0.742E+03 -.448E-01 0.136E-02 0.307E+00 0.126E-02 0.193E-02 -.133E+00
0.144E+02 -.502E+01 -.732E+03 -.144E+02 0.502E+01 0.732E+03 0.134E-01 0.711E-02 0.388E+00 0.107E-02 0.213E-02 -.135E+00
0.947E+01 0.946E+01 -.761E+03 -.952E+01 -.945E+01 0.761E+03 0.471E-01 -.888E-02 0.409E+00 0.149E-02 0.285E-02 -.135E+00
0.250E+01 -.344E+01 -.762E+03 -.253E+01 0.340E+01 0.762E+03 0.288E-01 0.363E-01 0.424E+00 0.509E-03 0.336E-02 -.136E+00
0.279E+01 0.134E+02 -.777E+03 -.277E+01 -.134E+02 0.777E+03 -.204E-01 0.761E-02 0.376E+00 -.122E-02 -.103E-02 -.130E+00
-.392E+01 -.573E+01 -.779E+03 0.390E+01 0.572E+01 0.779E+03 0.124E-01 0.117E-01 0.401E+00 0.118E-02 -.128E-02 -.134E+00
0.248E+01 0.589E+01 -.779E+03 -.249E+01 -.591E+01 0.779E+03 0.773E-03 0.150E-01 0.395E+00 0.258E-02 -.161E-02 -.133E+00
0.697E+01 -.598E+01 -.772E+03 -.695E+01 0.605E+01 0.772E+03 -.203E-01 -.683E-01 0.401E+00 -.517E-03 -.271E-02 -.132E+00
-.151E+02 -.718E+01 -.747E+03 0.151E+02 0.716E+01 0.747E+03 -.231E-01 0.263E-01 0.428E+00 0.379E-04 0.191E-02 -.136E+00
-.783E+01 0.137E+02 -.742E+03 0.793E+01 -.137E+02 0.742E+03 -.102E+00 0.111E-01 0.478E+00 -.193E-02 0.152E-02 -.133E+00
-.244E+01 -.774E+01 -.722E+03 0.241E+01 0.775E+01 0.722E+03 0.320E-01 -.123E-01 0.315E+00 -.159E-02 0.926E-03 -.135E+00
-.945E+01 0.534E+01 -.771E+03 0.942E+01 -.540E+01 0.771E+03 0.134E-01 0.731E-01 0.388E+00 -.871E-03 0.258E-02 -.136E+00
-.657E+01 -.150E+02 -.756E+03 0.657E+01 0.150E+02 0.756E+03 0.391E-03 -.859E-01 0.437E+00 0.141E-03 -.266E-02 -.135E+00
-.184E+01 -.169E+01 -.784E+03 0.182E+01 0.169E+01 0.784E+03 0.235E-01 -.499E-02 0.385E+00 -.655E-04 -.234E-02 -.134E+00
0.381E+01 -.190E+02 -.776E+03 -.381E+01 0.188E+02 0.776E+03 -.233E-02 0.129E+00 0.168E+00 -.836E-03 -.360E-02 -.133E+00
-.326E+01 0.595E+01 -.782E+03 0.328E+01 -.594E+01 0.782E+03 -.227E-01 -.859E-02 0.380E+00 -.132E-02 -.207E-02 -.131E+00
0.110E+02 0.578E+02 -.243E+04 -.108E+02 -.583E+02 0.243E+04 -.195E+00 0.415E+00 0.966E+00 -.122E-02 0.170E-03 -.425E-01
0.261E+02 0.574E+02 -.260E+04 -.261E+02 -.576E+02 0.260E+04 -.159E-01 0.146E+00 0.993E+00 0.159E-02 -.257E-03 -.388E-01
0.671E+02 0.565E+02 -.250E+04 -.676E+02 -.574E+02 0.250E+04 0.499E+00 0.866E+00 0.217E+01 0.193E-02 0.180E-02 -.415E-01
-.886E+01 0.655E+02 -.258E+04 0.887E+01 -.656E+02 0.258E+04 -.209E-01 0.432E-01 0.867E+00 -.133E-02 -.220E-02 -.379E-01
0.220E+02 -.808E+02 -.245E+04 -.216E+02 0.817E+02 0.245E+04 -.411E+00 -.859E+00 0.241E+01 -.161E-02 0.112E-02 -.410E-01
0.130E+02 -.247E+02 -.262E+04 -.131E+02 0.248E+02 0.262E+04 0.649E-01 -.996E-01 0.915E+00 -.167E-02 -.243E-02 -.375E-01
0.528E+02 -.258E+02 -.256E+04 -.532E+02 0.260E+02 0.256E+04 0.400E+00 -.233E+00 0.125E+01 0.167E-02 0.271E-02 -.415E-01
0.887E+01 0.685E+01 -.264E+04 -.890E+01 -.681E+01 0.264E+04 0.199E-01 -.327E-01 0.988E+00 0.183E-02 -.313E-03 -.389E-01
0.105E+02 0.155E+02 -.263E+04 -.105E+02 -.156E+02 0.263E+04 0.487E-01 0.111E+00 0.986E+00 0.169E-02 -.304E-03 -.367E-01
-.335E+01 0.122E+02 -.261E+04 0.323E+01 -.122E+02 0.261E+04 0.113E+00 0.179E-01 0.100E+01 0.536E-03 0.208E-02 -.382E-01
-.283E+02 0.181E+02 -.263E+04 0.283E+02 -.182E+02 0.262E+04 0.152E-01 0.290E-01 0.961E+00 -.194E-02 -.154E-02 -.362E-01
-.763E+02 0.224E+02 -.252E+04 0.763E+02 -.225E+02 0.252E+04 -.728E-01 0.913E-01 0.527E+00 -.117E-02 0.299E-03 -.391E-01
-.149E+02 -.255E+02 -.263E+04 0.149E+02 0.255E+02 0.263E+04 -.242E-01 -.393E-01 0.100E+01 0.178E-02 -.515E-03 -.391E-01
-.446E+02 -.784E+02 -.247E+04 0.448E+02 0.782E+02 0.247E+04 -.270E+00 0.908E-01 0.369E+00 -.133E-02 0.928E-04 -.422E-01
-.649E+01 -.540E+02 -.261E+04 0.658E+01 0.542E+02 0.261E+04 -.798E-01 -.172E+00 0.101E+01 -.192E-02 -.252E-02 -.384E-01
-.378E+02 -.284E+02 -.261E+04 0.378E+02 0.284E+02 0.261E+04 -.404E-01 -.497E-01 0.992E+00 0.134E-02 0.182E-02 -.401E-01
-.634E+01 0.208E+02 -.210E+03 0.487E+01 -.199E+02 0.201E+03 0.159E+01 -.156E+01 0.819E+01 0.137E-03 -.268E-03 0.343E-02
-.382E+02 -.729E+01 -.240E+03 0.402E+02 0.664E+01 0.236E+03 -.191E+01 0.354E+00 0.521E+01 0.909E-04 0.101E-03 0.278E-02
-.255E+02 0.373E+02 -.317E+03 0.312E+02 -.408E+02 0.320E+03 -.596E+01 0.377E+01 -.338E+01 0.273E-04 -.120E-03 0.358E-02
0.235E+02 -.891E+02 -.337E+03 -.240E+02 0.965E+02 0.340E+03 0.372E+00 -.744E+01 -.342E+01 -.332E-03 0.816E-03 0.389E-02
-.737E+02 -.206E+03 -.166E+04 0.578E+02 0.231E+03 0.166E+04 0.157E+02 -.235E+02 -.167E+00 0.639E-03 0.166E-02 0.212E-01
0.165E+03 -.626E+01 -.181E+04 -.193E+03 -.127E+02 0.178E+04 0.279E+02 0.191E+02 0.267E+02 -.168E-02 0.979E-03 0.205E-01
-.186E+03 0.246E+03 -.169E+04 0.210E+03 -.276E+03 0.171E+04 -.239E+02 0.296E+02 -.233E+02 0.183E-02 -.229E-02 0.237E-01
0.261E+03 0.475E+02 -.168E+04 -.307E+03 -.507E+02 0.169E+04 0.471E+02 0.250E+01 -.839E+01 -.155E-02 -.265E-04 0.244E-01
-.169E+03 -.553E+02 -.178E+04 0.172E+03 0.625E+02 0.180E+04 -.312E+01 -.697E+01 -.179E+02 0.156E-02 0.517E-03 0.243E-01
-----------------------------------------------------------------------------------------------
-.577E+02 -.161E+02 0.211E+02 0.625E-12 -.284E-13 0.259E-10 0.577E+02 0.161E+02 -.156E+02 0.765E-03 0.110E-02 -.550E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00074 6.36599 0.02076 0.001408 -0.003157 -0.002304
9.61773 8.76684 0.01673 0.002650 -0.001469 0.007544
8.23165 6.36690 0.02254 -0.000302 -0.001932 -0.011600
6.84372 8.76694 0.02949 0.000923 -0.001471 -0.003666
12.38534 3.96450 0.02142 0.004287 -0.000834 -0.000813
11.00263 1.56224 0.03143 0.001481 -0.000106 0.000844
9.61705 3.96467 0.02477 -0.000202 -0.001514 -0.009174
2.68734 1.56460 0.01952 -0.000541 0.003163 -0.006321
15.15923 8.76650 0.03409 0.003529 -0.001714 0.003272
13.77098 6.36777 0.01789 0.004072 -0.002163 -0.000301
12.38603 8.76624 0.02378 0.002682 0.000104 0.007544
5.45822 6.36672 0.01899 0.003213 -0.003964 -0.005832
8.23004 1.56262 0.02766 0.001179 0.002407 -0.001804
6.84624 3.96375 0.02240 -0.000725 0.001810 -0.001929
5.45913 1.56308 0.02524 0.001283 -0.000700 -0.004431
4.07224 3.96404 0.01616 0.002411 0.001244 -0.008361
12.38630 7.16075 2.31810 0.002628 -0.003519 -0.007131
11.00170 4.75686 2.31969 0.000696 -0.003868 -0.014981
9.61699 7.16387 2.31595 -0.004652 -0.001165 -0.006684
13.77186 4.75954 2.30656 0.004878 -0.001749 -0.001939
11.00206 9.56020 2.32398 -0.000476 0.001146 -0.001786
4.07438 2.35961 2.31639 -0.009308 -0.003017 -0.022928
8.23343 9.56435 2.31591 -0.005158 0.003481 -0.011528
12.39022 2.35520 2.32131 0.002375 0.002460 -0.000592
8.23081 4.75983 2.31543 -0.005702 0.001819 -0.002711
6.84198 7.16033 2.31805 0.002256 -0.000169 0.000219
5.45739 4.75800 2.30836 -0.001371 0.003911 -0.006531
15.15947 7.15822 2.32004 0.004093 -0.001685 -0.002034
9.61828 2.35405 2.32323 0.001112 0.002731 -0.005487
13.77197 9.55970 2.32793 0.004642 -0.001825 -0.004585
6.84461 2.35789 2.32224 -0.002335 -0.000118 -0.010608
16.54586 9.55237 2.33815 0.001752 -0.003546 -0.001610
5.45964 3.14966 4.57110 -0.003250 -0.001862 -0.021219
4.06718 5.55021 4.55456 0.006616 0.004963 0.011094
2.67905 3.14966 4.56863 -0.000595 0.001847 -0.002730
12.38178 5.54905 4.56846 0.000544 -0.000776 -0.009814
6.84538 0.75463 4.58686 0.002224 0.003957 -0.008327
11.00036 7.95491 4.58157 0.000425 -0.001608 -0.011094
4.07085 0.75669 4.58121 -0.001624 -0.006651 -0.009327
13.77220 7.96022 4.57833 -0.001579 -0.005490 0.000039
9.61915 5.55125 4.56943 -0.018899 0.004330 0.013394
8.24003 3.14926 4.57304 -0.010415 0.006219 0.004583
6.84264 5.55329 4.56158 0.000419 -0.000216 0.033080
11.00163 3.14441 4.58218 -0.017368 0.017029 0.007551
8.22912 7.96751 4.56674 0.002687 -0.040066 0.029717
1.29731 0.75145 4.58753 -0.002803 -0.003562 -0.013540
5.45774 7.94461 4.59964 -0.000154 -0.020035 0.016217
9.61751 0.74940 4.59258 -0.004340 0.001431 -0.005766
6.84931 3.93225 6.84765 0.009162 -0.002167 0.013177
5.45372 1.54051 6.88389 0.016455 0.017856 -0.021565
4.04776 3.92968 6.83287 0.023333 -0.025394 -0.027591
8.22909 1.54413 6.89107 -0.004689 0.007973 -0.017041
5.45132 6.33816 6.86581 -0.008247 -0.029834 0.040125
15.15111 8.75080 6.89458 -0.000968 -0.000470 -0.013328
13.75071 6.35462 6.84083 -0.008373 -0.002807 -0.007361
12.38214 8.75204 6.88677 -0.004701 0.006480 -0.016880
2.67669 1.54133 6.88363 0.001912 -0.005429 -0.019499
12.37535 3.94628 6.87720 -0.011941 -0.002166 -0.019585
10.99630 1.54566 6.89447 -0.011357 0.009710 -0.026916
9.61865 3.94588 6.88474 -0.036469 0.013618 0.037589
9.61380 8.75309 6.88113 -0.013767 -0.024287 -0.026747
8.24092 6.36020 6.83993 -0.020104 -0.081383 0.123522
6.84505 8.75331 6.88836 0.005126 -0.024854 -0.026668
10.99894 6.35165 6.87932 -0.014520 -0.010631 -0.026240
8.40575 3.47598 9.61914 0.121266 -0.676519 -1.114832
8.16073 5.28777 8.81428 0.128975 -0.295592 1.166104
5.52241 4.87205 9.61720 -0.225848 0.221862 0.109369
4.73157 6.21357 9.60064 -0.072382 -0.104321 0.085378
7.77130 5.39891 9.78357 -0.246210 1.258616 -0.403592
4.75706 5.33020 9.18187 0.236748 0.187612 0.053319
8.60200 3.28389 10.54656 -0.719215 0.122924 1.327367
6.30436 4.47514 11.38292 0.859414 -0.750781 0.188597
7.76574 4.59087 11.22169 0.021735 0.245877 -1.272314
-----------------------------------------------------------------------------------
total drift: -0.000655 0.000056 -0.010197
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4843542841 eV
energy without entropy= -454.4836093992 energy(sigma->0) = -454.48410599
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.202 7.790
4 0.375 0.214 7.201 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.790
11 0.375 0.214 7.201 7.791
12 0.375 0.213 7.202 7.790
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.202 7.790
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.197 7.836
26 0.365 0.273 7.197 7.836
27 0.366 0.274 7.197 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 0.274 7.197 7.837
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.199 7.837
42 0.366 0.273 7.199 7.837
43 0.366 0.274 7.198 7.837
44 0.365 0.273 7.199 7.838
45 0.365 0.272 7.202 7.839
46 0.365 0.273 7.198 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 7.216 7.807
50 0.375 0.214 7.204 7.793
51 0.368 0.213 7.211 7.792
52 0.375 0.215 7.202 7.793
53 0.360 0.216 7.202 7.778
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.218 7.206 7.800
61 0.376 0.215 7.202 7.793
62 0.381 0.224 7.211 7.815
63 0.374 0.212 7.206 7.792
64 0.375 0.215 7.203 7.793
65 1.189 0.684 0.381 2.255
66 1.054 0.606 0.289 1.948
67 1.140 0.638 0.341 2.119
68 1.172 0.621 0.349 2.142
69 0.149 0.637 0.000 0.786
70 0.148 0.638 0.000 0.786
71 0.152 0.630 0.000 0.781
72 0.154 0.624 0.000 0.778
73 0.526 0.660 0.094 1.280
--------------------------------------------------
tot 29.36 21.34 462.29 512.99
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 -0.01 -0.01
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): 5359.096
User time (sec): 4249.197
System time (sec): 1109.899
Elapsed time (sec): 5371.664
Maximum memory used (kb): 217512.
Average memory used (kb): N/A
Minor page faults: 127954
Major page faults: 0
Voluntary context switches: 3506